diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000..dfe0770 --- /dev/null +++ b/.gitattributes @@ -0,0 +1,2 @@ +# Auto detect text files and perform LF normalization +* text=auto diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..5c20917 --- /dev/null +++ b/.gitignore @@ -0,0 +1,4 @@ +.*/ +*.pqo +phreeqc.log +*.fig diff --git a/@cwm1_mex/cwm1_mex.mexa64 b/@cwm1_mex/cwm1_mex.mexa64 new file mode 100644 index 0000000..2079a9c Binary files /dev/null and b/@cwm1_mex/cwm1_mex.mexa64 differ diff --git a/@cwm1_mex/cwm1_mex.mexw64 b/@cwm1_mex/cwm1_mex.mexw64 new file mode 100644 index 0000000..872b484 Binary files /dev/null and b/@cwm1_mex/cwm1_mex.mexw64 differ diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..04eae81 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2022 Matteo + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/README.md b/README.md new file mode 100644 index 0000000..354350a --- /dev/null +++ b/README.md @@ -0,0 +1,56 @@ +# CWM1-matlab + +## A MATLAB implementation of Constructed Wetland Model 1 (CWM1) for reactive–transport simulators + +The Constructed Wetland Model 1 (CWM1) is a general model which describes the biochemical transformation/degradation processes for organic matter, nitrogen and sulphur in constructed wetlands (Langergraber et al. 2009 [[1]](#1)). + +This code is designed to be coupled with a chemical species transport simulator. Both for horizontal flow (HFCW) and vertical flow (VFCW) constructed wetlands the transport simulator usually consists of a variably saturated flow model (Richards' equation) and transport of particulates and solutes (advection-dispersion equation). + +The model includes the interpolation of some temperature-dependent parameters af a function of the water temperature with the method suggested by Henze et al. 2006 [[2]](#2). + +The CWM1 model consists of 17 processes (reactions) and 16 components (8 soluble and 8 particulate) which are represented by a system of ordinary differential equations (ODEs). The ODEs are solved using an explicit Runge-Kutta (2,3) method (`ode23` MATLAB function). + +## Usage + +CWM1-MATLAB basically consists of a main function `cwm1.m` which can be called as follows: + +```matlab +C = cwm1(dt,params,init_cond) +``` + +The function takes the following inputs: + +- `dt`: simulation duration. +- `params`: vector of model parameters. See `parameters.m` file. +- `init_cond`: matrix [Nx16] of initial conditions, where N is the number of instances and 16 is the number of components of the CWM1 model + +As the function is meant to be coupled with a transport code (e.g., using a sequential non-iterative approach, SNIA), `dt` corresponds to the coupling step interval. `N` is the number of instances, i.e., the number of mesh nodes of the coupled transport model. + +The function returns a matrix of concentrations `C` of the final state of the `ode23` solver. Intermediate steps taken by the solver are discarded. + +## MEX function + +The `cwm1` is also made available as mex executables which are able to significantly increase the execution speed (> 5x faster than the .m file). +Two versions are available in the release section: + +- `cwm1_mex.mexa64`: x86_64 Linux version, compiled with MATLAB R2019a on Ubuntu 18.04.4. +- `cwm1_mex.mexw64`: x86_64 Windows version, compiled with MATLAB R2019b on Windows 10. + +The compatibility with other systems is not guaranteed. The user is advised to build a specific executable with MATLAB Coder. + +## Benchmarks + +The file `main.m` shows an example of CWM1-MATLAB usage. The routine performs a speed comparison between plain MATLAB code and compiled .mex files. +The routine also performs the validation of the code by comparison with CWM1 implemented in the PHREEQC software by Boog et al. 2018 [[3]](#3). + +![Benchmark](img/benchmark.png) + +The lines represent the simulated concentrations and circles represent the results from the PHREEQC model. + +## References + +[1] Langergraber, G., Rousseau, D. P., García, J., & Mena, J. (2009). CWM1: a general model to describe biokinetic processes in subsurface flow constructed wetlands. *Water Science and Technology*, *59*(9), 1687-1697. DOI: [10.2166/wst.2009.131](https://doi.org/10.2166/wst.2009.131) + +[2] Henze, M., Gujer, W., Mino, T., & van Loosdrecht, M. C. (2006). Activated Sludge Models ASM1, ASM2, ASM2d and ASM3. *IWA publishing*. ISBN (book): 9781900222242. DOI: [10.2166/9781780402369](https://doi.org/10.2166/9781780402369) + +[3] Boog, J. (2018). Application: Treatment Wetlands. In *OpenGeoSys Tutorial* (pp. 63-90). SpringerBriefs in Earth System Sciences. Springer, Cham. DOI: [10.1007/978-3-319-67153-6_7](https://doi.org/10.1007/978-3-319-67153-6_7) diff --git a/cwm1.m b/cwm1.m new file mode 100644 index 0000000..4ef9850 --- /dev/null +++ b/cwm1.m @@ -0,0 +1,37 @@ +function C = cwm1(dt, params, init_cond) +%% CWM1-MATLAB - HANDLING FUNCTION +% CWM1 Initialize and run the ODE solver. +% +% Model parameters are passed as a vector to maximize compatibility with +% MATLAB Coder for mex building. +% +% Usage: +% +% C = CWM1(dt,params,init_cond) +% +% Input: +% - dt: final time +% - params: vector of model parameters. See parameters.m file. +% - init_cond: matrix [Nx16], where N is the number of instances +% and 16 is the number of components of the CWM1 model +% +% Output: +% - C: Concentration matrix [Nx16] at the last integration step t = dt +% +% (c) Matteo M. 2022 + +% Function handle system of equation +ode_eqn = @(t,C) cwm1_odesystem(t,C,params); + +C = zeros(size(init_cond)); % Initialize concentration matrix +tspan = [0 dt]; % Time span + +for i = 1:size(init_cond,1) + % Solve (ode23 solver is faster than ode45, with acceptable accuracy) + [~,Ctmp] = ode23(ode_eqn, tspan, init_cond(i,:)); + + % Only save the final concentration at t = dt + C(i,:) = Ctmp(end,:); +end + +end \ No newline at end of file diff --git a/cwm1_odesystem.m b/cwm1_odesystem.m new file mode 100644 index 0000000..025f680 --- /dev/null +++ b/cwm1_odesystem.m @@ -0,0 +1,149 @@ +function dCdt = cwm1_odesystem(t,C,p) +%% CWM1-MATLAB - ODE SYSTEM +% Definition of the system of ODEs +% N = 17 model processes +% M = 16 model components +% +% Equations from Langergraber et al. (2009) +% +% (c) Matteo M. 2022 + +%% STOICHIOMETRIC MATRIX +S = zeros(17,16); +% comp#1 So +S(2,1) = 1 - 1/p(49); +S(4,1) = 1 - 1/p(49); +S(7,1) = -(4.57-p(50))/p(50); +S(15,1) = -(2-p(54))/p(54); +% comp#2 Sf +S(1,2) = 1 - p(46); +S(2,2) = -1/p(49); +S(3,2) = -1/p(49); +S(6,2) = p(47); +S(8,2) = p(47); +S(9,2) = -1/p(51); +S(10,2) = p(47); +S(12,2) = p(47); +S(14,2) = p(47); +S(17,2) = p(47); +% comp#3 Sa +S(4,3) = -1/p(49); +S(5,3) = -1/p(49); +S(9,3) = (1-p(51))/p(51); +S(11,3) = -1/p(52); +S(13,3) = -1/p(53); +% comp#4 Si +S(1,4) = p(46); +% comp#5 Snh +S(1,5) = p(57) - (1-p(46))*p(55) - p(46)*p(56); +S(2,5) = p(55)/p(49) - p(59); +S(3,5) = S(2,5); +S(4,5) = -p(59); +S(5,5) = S(4,5); +S(6,5) = p(59) - p(47)*p(55) - (1 - p(47) - p(48))*p(57) - p(48)*p(58); +S(7,5) = -p(59) - 1/p(50); +S(8,5) = S(6,5); +S(9,5) = p(55)/p(51) - p(59); +S(10,5) = S(6,5); +S(11,5) = S(4,5); +S(12,5) = S(6,5); +S(13,5) = S(4,5); +S(14,5) = S(6,5); +S(15,5) = S(4,5); +S(16,5) = S(4,5); +S(17,5) = S(6,5); +% comp#6 Sno +S(3,6) = -(1-p(49))/(2.86*p(49)); +S(5,6) = S(3,6); +S(7,6) = 1/p(50); +S(16,6) = -(1-p(54))/(0.875*p(54)); +% comp#7 Sso4 +S(13,7) = -(1-p(53))/(2*p(53)); +S(15,7) = 1/p(54); +S(16,7) = 1/p(54); +% comp#8 Sh2s +S(13,8) = (1-p(53))/(2*p(53)); +S(15,8) = -1/p(54); +S(16,8) = -1/p(54); +% comp#9 Xs +S(1,9) = -1; +S(6,9) = 1 - p(47) - p(48); +S(8,9) = S(6,9); +S(10,9) = S(6,9); +S(12,9) = S(6,9); +S(14,9) = S(6,9); +S(17,9) = S(6,9); +% comp#10 Xi +S(6,10) = p(48); +S(8,10) = p(48); +S(10,10) = p(48); +S(12,10) = p(48); +S(14,10) = p(48); +S(17,10) = p(48); +% comp#11 Xh +S(2,11) = 1; +S(3,11) = 1; +S(4,11) = 1; +S(5,11) = 1; +S(6,11) = -1; +% comp#12 Xa +S(7,12) = 1; +S(8,12) = -1; +% comp#13 Xfb +S(9,13) = 1; +S(10,13) = -1; +% comp#14 Xamb +S(11,14) = 1; +S(12,14) = -1; +% comp#15 Xasrb +S(13,15) = 1; +S(14,15) = -1; +% comp#16 Xsob +S(15,16) = 1; +S(16,16) = 1; +S(17,16) = -1; + + +%% PROCESS RATES +P = zeros(1,17); +% process#1 - Hydrolysis +P(1) = p(1)* C(9) / (C(11)+C(13)) / ( p(2)+( C(9)/(C(11)+C(13)) ) ) * ( C(11)+p(3)*C(13) ); +% process#2 - Aerobic growth of Xh on Sf +P(2) = p(4) * C(2)/(p(8)+C(2)) * C(2)/(C(2)+C(3)) * C(1)/(p(7)+C(1)) * C(5)/(p(11)+C(5)) * p(12)/(p(12)+C(8)) * C(11); +% process#3 - Anoxic growth of Xh on Sf +P(3) = p(5)*p(4) * C(2)/(p(8)+C(2)) * C(2)/(C(2)+C(3)) * p(7)/(p(7)+C(1)) * C(6)/(p(10)+C(6)) * C(5)/(p(11)+C(5)) * p(12)/(p(12)+C(8)) * C(11); +% process#4 - Aerobic growth of Xh on Sa +P(4) = p(4) * C(3)/(p(9)+C(3)) * C(3)/(C(2)+C(3)) * C(1)/(p(7)+C(1)) * C(5)/(p(11)+C(5)) * p(12)/(p(12)+C(8)) * C(11); +% process#5 - Anoxic growth of Xh on Sa +P(5) = p(5)*p(4) * C(3)/(p(9)+C(3)) * C(3)/(C(2)+C(3)) * p(7)/(p(7)+C(1)) * C(6)/(p(10)+C(6)) * C(5)/(p(11)+C(5)) * p(12)/(p(12)+C(8)) * C(11); +% process#6 - Lysis of Xh +P(6) = p(6)*C(11); +% process#7 - Aerobic growth of Xa on Snh +P(7) = p(13) * C(5)/(p(16)+C(5)) * C(1)/(p(15)+C(1)) * p(17)/(p(17)+C(8)) * C(12); +% process#8 - Lysis of Xa +P(8) = p(14)*C(12); +% process#9 - Growth of Xfb +P(9) = p(18) * C(2)/(p(21)+C(2)) * p(24)/(p(24)+C(8)) * p(20)/(p(20)+C(1)) * p(22)/(p(22)+C(6)) * C(5)/(p(23)+C(5)) * C(13); +% process#10 - Lysis of Xfb +P(10) = p(19)*C(13); +% process#11 - Growth of Xamb +P(11) = p(25) * C(3)/(p(28)+C(3)) * p(31)/(p(31)+C(8)) * p(27)/(p(27)+C(1)) * p(29)/(p(29)+C(6)) * C(5)/(p(30)+C(5)) * C(14); +% process#12 - Lysis of Xamb +P(12) = p(26)*C(14); +% process#13 - Growth of Xasrb +P(13) = p(32) * C(3)/(p(35)+C(3)) * C(7)/(p(38)+C(7)) * p(39)/(p(39)+C(8)) * p(34)/(p(34)+C(1)) * p(36)/(p(36)+C(6)) * C(5)/(p(37)+C(5)) * C(15); +% process#14 - Lysis of Xasrb +P(14) = p(33)*C(15); +% process#15 - Aerobic growth of Xsob on Sh2s +P(15) = p(40) * C(8)/(p(45)+C(8)) * C(1)/(p(42)+C(1)) * C(5)/(p(44)+C(5)) * C(16); +% process#16 - Anoxic growth of Xsob on Sh2s +P(16) = p(40)* p(60) * C(8)/(p(45)+C(8)) * C(6)/(p(43)+C(6)) * p(42)/(p(42)+C(1)) * C(5)/(p(44)+C(5)) * C(16); +% process#17 - Lysis of Xsob +P(17) = p(41)*C(16); + + +%% Build the system of ODEs +dCdt = S'*P'; + + +end \ No newline at end of file diff --git a/img/benchmark.png b/img/benchmark.png new file mode 100644 index 0000000..4f29ab5 Binary files /dev/null and b/img/benchmark.png differ diff --git a/main.m b/main.m new file mode 100644 index 0000000..2bd30a4 --- /dev/null +++ b/main.m @@ -0,0 +1,112 @@ +%% CWM1-MATLAB - Constructed Wetland Model 1 +% MATLAB implementation of CWM1 model. +% +% This code is designed to be coupled with a chemical species transport +% simulator (e.g., water flow in unsaturated porous media through Richards' +% Equation and an advection-dispersion model for solute transport) +% +% This file (main.m) shows an example of CWM1-MATLAB usage and performs a +% speed comparison between plain MATLAB code and compiled .mex files. +% Moreover a benchmark is carried out to validate this model against the +% simulation results obtained with PHREEQC software. +% +% References: +% CWM1 model: Langergraber et al. (2009) +% PHREEQC implementation: Boog (2018) +% +% (c) Matteo M. 2022 +clear; + +%% SIMULATION PARAMETERS +N = 100; % Number of instances (number of nodes of transport model) +t_sim = 5; % Simulation duration (days) +dt = 0.02; % Coupling time step (days) + + +%% MODEL COMPONENTS +% Initial conditions (g/L) +% S = SOLUBLE +So = 9.0e-3; % comp#1. Dissolved oxygen +Sf = 0.5e-3; % comp#2. Fermentable, readily biodegradable COD +Sa = 1.03e-3; % comp#3. Fermentation products as acetate +Sin = 0.5e-3; % comp#4. Inert soluble COD. +Snh = 0.5e-3; % comp#5. Ammonium NH4+ and ammonia NH3 nitrogen +Sno = 40.0e-3; % comp#6. Nitrate NO3- and nitrite NO2- nitrogen +Sso4 = 10.00e-3; % comp#7. Sulphate sulphur. +Sh2s = 10.00e-3; % comp#8. Dihydrogensulphide sulphur. +% X = PARTICULATE +Xs = 0.5e-3; % comp#9. Slowly biodegradable particulate COD. +Xi = 0.1e-3; % comp#10. Inert particulate COD. +Xh = 1.36e-4; % comp#11. Heterotrophic bacteria. +Xa = 1.36e-4; % comp#12. Autotrophic nitrifying bacteria. +Xfb = 1.36e-4; % comp#13. Fermenting bacteria. +Xamb = 1.36e-4; % comp#14. Acetotrophic methanogenic bacteria. +Xasrb = 1.36e-4; % comp#15. Acetotrophic sulphate reducing bacteria. +Xsob = 1.36e-4; % comp#16. Sulphide oxidising bacteria. + +% Initial condition vector (mg/L) +C0 = [So Sf Sa Sin Snh Sno Sso4 Sh2s Xs Xi Xh Xa Xfb Xamb Xasrb Xsob]*1000; + +% Water temperature (°C) +T = 20; + +%% MODEL PARAMETERS +parameters; % Load temperature-corrected model parameters from separate file + +M = length(C0); % Number of component +t = 0:dt:t_sim; % Time vector +nt = length(t); % Number of time steps + + +%% SOLVE - 1 - REGULAR MATLAB FUNCTION +disp('_______Simulations started_______') +disp(['Number of model instances: ' num2str(N)]) +init_cond = repmat(C0,N,1); +C = zeros(N,M,nt); % Initialize state matrix +C(:,:,1) = init_cond; % Initial condition + +tic; +for k = 2:nt + C(:,:,k) = cwm1(dt,params,C(:,:,k-1)); +end +speed_reg = toc; +disp(['Regular function, total elapsed time: ' num2str(speed_reg) ' s']) + + +%% SOLVE - 2 - MEX FUCNTION SPEED TEST (>5x faster) +tic; +for k = 2:nt + C(:,:,k) = cwm1_mex(dt,params,C(:,:,k-1)); +end +speed_mex = toc; +disp(['MEX function, total elapsed time: ' num2str(speed_mex) ' s']) + + +%% BENCKMARK COMPARISON VS PHREEQC RESULTS + +% LOAD PHREEQC OUTPUT +filename = 'phreeqc/phout_sel.dat'; +opts = detectImportOptions(filename); % Preserves compatibility among different MATLAB versions +phr_data = readtable(filename,opts); +t_phr = phr_data.time/3600/24; t_phr(1) = 0; +phr = table2array(phr_data(:,9:24)); + +% PLOTS +figure; +plot(t,squeeze(C(1,:,:)),'Linewidth',1) +lgnd = {'So','Sf','Sa','Sin','Snh','Sno','Sso4','Sh2s','Xs','Xi','Xh','Xa','Xfb','Xamb','Xasrb','Xsob'}; +hold all +plot(t_phr,phr*1000, '.') +legend(lgnd) +xlabel('Elapsed time (days)') +ylabel('Concentration (mg/L)') + + + + + + + + + + diff --git a/parameters.m b/parameters.m new file mode 100644 index 0000000..0b7313a --- /dev/null +++ b/parameters.m @@ -0,0 +1,98 @@ +%% CWM1-MATLAB - MODEL PARAMETERS +% Parameters from Langergraber et al. (2009) +% +% (c) Matteo M. 2022 + +% Hydrolisys +Kh = 3.0; % p#1. Hydrolisys rate constant (1/d). +Kx = 0.1; % p#2. Saturation/inhibition coefficient for hydrolysis (gCODSF/gCODBM). +etaH = 0.1; % p#3. Correction factor for hydrolysis by ferm. bact. (-) +% Heterotrophic bacteria +uH = 6.0; % p#4. Maximum growth rate on Sf and Sa (1/d). +etag = 0.8; % p#5. Correction factor for denitrification by heterotrophs (-) +bH = 0.4; % p#6. Rate constant for lysis (1/d). +KOH = 0.2; % p#7. Sat./inh. coeff. for So (mgO2/L) +KSF = 2.0; % p#8. Sat./inh. coeff. for Sf (mgCODSF/L) +KSA = 4.0; % p#9. Sat./inh. coeff. for Sa (mgCODSA/L) +KNOH = 0.5; % p#10. Sat./inh. coeff. for Sno (mgN/L) +KNHH = 0.05; % p#11. Sat./inh. coeff. for Snh (mgN/L) +KH2SH = 140.0; % p#12. Sat./inh. coeff. for SSh2s (mgS/L) +% Autotrophic bacteria +uA = 1.0; % p#13. Maximum aerobic growth rate on Shn (1/d). +bA = 0.15; % p#14. Rate constant for lysis (1/d). +KOA = 1.0; % p#15. Sat./inh. coeff. for So (mgO2/L). +KNHA = 0.5; % p#16. Sat./inh. coeff. for Snh (mgN/L). +KH2SA = 140; % p#17. Sat./inh. coeff. for Sh2s (mgS/L) +% Fermenting bacteria +uFB = 3.0; % p#18. Maximum aerobic growth rate for Xfb (1/d). +bFB = 0.02; % p#19. Rate constant for lysis (1/d). +KOFB = 0.2; % p#20. Sat./inh. coeff. for So (mgO2/L). +KSFB = 28.0; % p#21. Sat./inh. coeff. for Sf (mgCODSF/L). +KNOFB = 0.5; % p#22. Sat./inh. coeff. for Sno (mgN/L). +KNHFB = 0.01; % p#23. Sat./inh. coeff. for Snh (mgN/L). +KH2SFB = 140.0; % p#24. Sat./inh. coeff. for Sh2s (mgS/L). +% Acetotrophic methanogenic bacteria +uAMB = 0.085; % p#25. Maximum aerobic growth rate for Xamb (1/d). +bAMB = 0.008; % p#26. Rate constant for lysis (1/d) +KOAMB = 0.0002; % p#27. Sat./inh. coeff. for So (mgO2/L). +KSAMB = 56.0; % p#28. Sat./inh. coeff. for Sf (mgCODSA/L). +KNOAMB = 0.0005; % p#29. Sat./inh. coeff. for Sno (mgN/L). +KNHAMB = 0.01; % p#30. Sat./inh. coeff. for Snh (mgN/L). +KH2SAMB = 140.0; % p#31. Sat./inh. coeff. for Sh2s (mgS/L). +% Acetotrophic sulphate reducing bacteria +uASRB = 0.18; % p#32. Maximum aerobic growth rate for Xasrb (1/d). +bASRB = 0.012; % p#33. Rate constant for lysis (1/d) +KOASRB = 0.0002; % p#34. Sat./inh. coeff. for So (mgO2/L). +KSASRB = 24.0; % p#35. Sat./inh. coeff. for Sf (mgCODSA/L) +KNOASRB = 0.0005; % p#36. Sat./inh. coeff. for Sno (mgN/L). +KNHASRB = 0.01; % p#37. Sat./inh. coeff. for Snh (mgN/L). +KSOASRB = 19.0; % p#38. Sat./inh. coeff. for Sso4 (mgS/L). +KH2SASRB = 140.0; % p#39. Sat./inh. coeff. for Sh2s (mgS/L). +% Sulphide oxidising bacteria +uSOB = 5.28; % p#40. Maximum aerobic growth rate for Xsob (1/d). +bSOB = 0.15; % p#41. Rate constant for lysis (1/d) +KOSOB = 0.2; % p#42. Sat./inh. coeff. for So (mgO2/L). +KNOSOB = 0.5; % p#43. Sat./inh. coeff. for Sno (mgN/L). +KNHSOB = 0.05; % p#44. Sat./inh. coeff. for Snh (mgN/L). +KSSOB = 0.24; % p#45. Sat./inh. coeff. for Sh2s (mgS/L). +% Stoichiometric parameters +fHYDSI = 0.0; % p#46. Production of Si in hydrolysis (gCODSI/gCODXS) +fBMSF = 0.05; % p#47. Fraction of SF generated in biomass lysis (gCODSF/gCODBM) +fBMXI = 0.1; % p#48. Fraction of Xi generated in biomass lysis (gCODXI/gCODBM) +YH = 0.63; % p#49. Yield coefficient for heterotrophic bacteria (gCODBM/gCODSF) +YA = 0.24; % p#50. Yield coefficient for autotrophic bacteria (gCODBM/gN) +YFB = 0.053; % p#51. Yield coefficient for fermenting bacteria (gCODBM/gCODSF) +YAMB = 0.032; % p#52. Yield coefficient for methanogenic bacteria (gCODBM/gCODSA) +YASRB = 0.05; % p#53. Yield coefficient for sulphur reducing bacteria (gCODBM/gS) +YSOB = 0.12; % p#54. Yield coefficient for sulphide oxidizing bacteria (gCODBM/gS) +% Composition parameters +iNSF = 0.03; % p#55. N content of Sf (gN/gCODSF) +iNSI = 0.01; % p#56. N content of Si (gN/gCODSI) +iNXS = 0.04; % p#57. N content of Xs (gN/gCODXS) +iNXI = 0.03; % p#58. N content of Xi (gN/gCODXI) +iNBM = 0.07; % p#59. N content of biomass (gN/gCODBM) +% Extra parameters +etaSOB = 0.8; % p#50. Correction factor for anoxic growth of Xsob. From Boog tutorial. Not included in Langergraber et al. (2009) + +%% Interpolate parameters at given temperature +Kh = temperature_interp(Kh,2.0,T); +Kx = temperature_interp(Kx,0.22,T); +uH = temperature_interp(uH,3.0,T); +bH = temperature_interp(bH,0.2,T); +uA = temperature_interp(uA,0.35,T); +bA = temperature_interp(bA,0.05,T); +KNHA = temperature_interp(KNHA,5,T); +uFB = temperature_interp(uFB,1.5,T); +uAMB = temperature_interp(uAMB,0.04,T); % Boog et al. (2019) +bAMB = temperature_interp(bAMB,0.004,T); % Boog et al. (2019) + + +%% Build parameters vector +params = [Kh Kx etaH uH etag bH KOH KSF KSA KNOH ... + KNHH KH2SH uA bA KOA KNHA KH2SA uFB bFB KOFB ... + KSFB KNOFB KNHFB KH2SFB uAMB bAMB KOAMB KSAMB KNOAMB KNHAMB ... + KH2SAMB uASRB bASRB KOASRB KSASRB KNOASRB KNHASRB KSOASRB KH2SASRB uSOB ... + bSOB KOSOB KNOSOB KNHSOB KSSOB fHYDSI fBMSF fBMXI YH YA ... + YFB YAMB YASRB YSOB iNSF iNSI iNXS iNXI iNBM etaSOB]; + + diff --git a/phreeqc/cwm1.pqi b/phreeqc/cwm1.pqi new file mode 100644 index 0000000..a77f798 --- /dev/null +++ b/phreeqc/cwm1.pqi @@ -0,0 +1,477 @@ +DATABASE phreeqc_cwm1.dat +TITLE CWM1 PHREEQC IMPLEMENTATION +SOLUTION 1 +units mol/kgw +temp 20.000000 +density 1 +Do 9.0e-3 # comp 1 +Sf 0.5e-3 # comp 2 +Sa 1.03e-3 # comp 3 +Sin 0.5e-3 # comp 4 +Snh 0.5e-3 # comp 5 +Sno 40.0e-3 # comp 6 +Sulphide 10.00e-3 # comp 7 +Sso 10.0e-3 # comp 8 +Xs 0.5e-3 # comp 9 +Xi 0.1e-3 # comp 10 +Xh 1.36e-4 # comp 11 +Xa 1.36e-4 # comp 12 +Xfb 1.36e-4 # comp 13 +Xamb 1.36e-4 # comp 14 +Xasrb 1.36e-4 # comp 15 +Xsob 1.36e-4 # comp 16 +pH 7.0000 charge # comp 17 +pe 4.0 # comp 18 +-water 1.0 # kg + + +########################################## +########### KINETICS ############## +########################################## + +KINETICS +# +Aerobic_Growth_Xh_on_Sf + -formula Do -0.587301587301587 Sf -1.58730158730159 Snh -0.022380952 Xh 1 # So2: 1-1/Y_h Sf: -1/Y_h Snh: v_5,2 Xh 1 + -m0 1 + -tol 1e-08 +# +Anoxic_Growth_Xh_on_Sf + -formula Sf -1.58730158730159 Snh -0.022380952 Sno -0.205350205 Xh 1 # Sf: -1/Y_h Snh: v_5,3 Sno: -(1-Yh)/(2.86*Yh) Xh: 1 + -m0 1 + -tol 1e-08 +# +Aerobic_Growth_Xh_on_Sa + -formula Do -0.587301587301587 Sa -1.58730158730159 Snh -0.07 Xh 1 # So2: 1-1/Y_h Sa: -1/Y_h Snh: v_5,4 Xh: 1 + -m0 1 + -tol 1e-08 +# +Anoxic_Growth_Xh_on_Sa + -formula Sa -1.58730158730159 Snh -0.07 Sno -0.205350205 Xh 1 # Sa: -1/Y_h Snh: v_5,5 Sno: -(1-Yh)/(2.86*Yh) Xh: 1 + -m0 1 + -tol 1e-08 +# +Lysis_Xh + -formula Sf 0.05 Snh 0.0315 Xs 0.85 Xi 0.1 Xh -1 # Sf: f_BM,Sf Xs: v9,Lysis Xi: f_BM,Xi Xh: -1 + -m0 1 + -tol 1e-08 +# +Hydrolysis_Xs + -formula Sf 1 Sin 0 Snh 0.01 Xs -1 # Sf: 1-f_hyd,Si= 1-0 = 1 Si: f_hyd,Si= 0 Snh: v_5,1 = 0.01 + -m0 1 + -tol 1e-08 +# +Aerobic_Growth_Xa_on_Snh + -formula Do -18.04166667 Snh -4.236666667 Sno 4.166666667 Xa 1 # Do: -(4.57-Ya)/Ya Snh: -In,BM-1/Ya Sno: 1/Ya Xa: 1 + -m0 1 + -tol 1e-08 +# +Lysis_Xa + -formula Sf 0.05 Snh 0.0315 Xs 0.85 Xi 0.1 Xa -1 # Sf: f_BM,Sf Xs: v9,Lysis Xi: f_BM,Xi Xa: -1 + -m0 1 + -tol 1e-08 +# +Growth_Xfb + -formula Sf -18.86792453 Sa 17.86792453 Snh 0.496037736 Xfb 1 # Sf: 1/Yfb Sa: (1-Yfb)/Yfb Snh: V_5,9 Xfb: 1 + -m0 1 + -tol 1e-08 +# +Lysis_Xfb + -formula Sf 0.05 Snh 0.0315 Xs 0.85 Xi 0.1 Xfb -1 # Sf: f_BM,Sf Xs: v9,Lysis Xi: f_BM,Xi Xfb: -1 + -m0 1 + -tol 1e-08 +# +Growth_Xamb + -formula Sa -31.25 Snh -0.07 Xamb 1 # Sa: (1-Yfb)/Yfb Snh: V_5,11 Xamb: 1 + -m0 1 + -tol 1e-08 +# +Lysis_Xamb + -formula Sf 0.05 Snh 0.0315 Xs 0.85 Xi 0.1 Xamb -1 # Sf: f_BM,Sf Xs: v_5,12 Xi: f_BM,Xi Xamb: -1 + -m0 1 + -tol 1e-08 +# +Growth_Xasrb + -formula Sa -20 Snh -0.07 Sso -9.5 Sulphide 9.5 Xasrb 1 # Sa: -1/Yasrb Snh: V_5,11 Sso: -(1-Yasrb)/(2*Yarsb) Sulphide: (1-Yasrb)/(2*Yarsb) Xamb: 1 + -m0 1 + -tol 1e-08 +# +Lysis_Xasrb + -formula Sf 0.05 Snh 0.0315 Xs 0.85 Xi 0.1 Xasrb -1 # Sf: f_BM,Sf Xs: v_5,14 Xi: f_BM,Xi Xasrb: -1 + -m0 1 + -tol 1e-08 +# +Aerobic_Growth_Xsob + -formula Do -15.66666667 Snh -0.07 Sso 8.333333333 Sulphide -8.333333333 Xsob 1 # DO: -(2-Ysob)/Ysob Snh: V_5,15 Sso: 1/Ysob Sulphide: -1/Ysob Xsob: 1 + -m0 1 + -tol 1e-08 +# +Anoxic_Growth_Xsob + -formula Snh -0.07 Sno -8.380952381 Sso 8.333333333 Sulphide -8.333333333 Xsob 1 # DO: -(2-Ysob)/Ysob Snh: V_5,16 Sno: -(1-Ysob)/(0.875*Ysob) Sso: 1/Ysob Sulphide: -1/Ysob Xsob: 1 + -m0 1 + -tol 1e-08 +# +Lysis_Xsob + -formula Sf 0.05 Snh 0.0315 Xs 0.85 Xi 0.1 Xsob -1 # Sf: f_BM,Sf Xs: v_5,17 Xi: f_BM,Xi Xsob: -1 + -m0 1 + -tol 1e-08 +# +#-steps # 100 in 1 steps +-steps 432000 in 250 #5 days in 250 steps +INCREMENTAL_REACTIONS true + +########################################## +################ RATES ################## +########################################## +RATES +# + Aerobic_Growth_Xh_on_Sf +-start +# get molalities and convert to concentration in g/l +10 Sf = MOL("Sf") +20 So2 = MOL("Do") +30 Sa = MOL("Sa") +40 Snh = MOL("Snh") +70 Sh2S = MOL("Sulphide") +90 Xh = MOL("Xh") +# compute reaction term for specific component +110 r_Sf = Sf/(CALC_VALUE("Ksf")+ Sf) +120 r_So2 = So2/(CALC_VALUE("Koh")+ So2) +130 r_Sa = Sf/(Sf + Sa) +140 r_Snh = Snh /(CALC_VALUE("Knhh")+ Snh) +170 r_Sh2s = CALC_VALUE("Kh2s_h") / (CALC_VALUE("Kh2s_h") + Sh2S ) +# compute rate +200 rates = CALC_VALUE("muh") * r_Sf * r_So2 * r_Sa * r_Snh * r_Sh2s * Xh +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# +# + Anoxic_Growth_Xh_on_Sf +-start +# get molalities and convert to concentration in g/l +10 Sf = MOL("Sf") +20 So2 = MOL("Do") +30 Sa = MOL("Sa") +40 Snh = MOL("Snh") +50 Sno = MOL("Sno") +70 Sh2S = MOL("Sulphide") +90 Xh = MOL("Xh") +# compute reaction term for specific component +110 r_Sf = Sf/(CALC_VALUE("Ksf")+ Sf) +120 r_Koh = CALC_VALUE("Koh")/(CALC_VALUE("Koh")+ So2) +130 r_Sa = Sf/(Sf + Sa) +140 r_Snh = Snh /(CALC_VALUE("Knhh")+ Snh) +150 r_Sno = Sno /(CALC_VALUE("Knoh")+ Sno) +170 r_Sh2s = CALC_VALUE("Kh2s_h") / (CALC_VALUE("Kh2s_h") + Sh2S ) +# compute rate +200 rates = CALC_VALUE("eta_g") * CALC_VALUE("muh") * r_Sf * r_Sa * r_Koh * r_Snh * r_Sno * r_Sh2s * Xh +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# +# + Aerobic_Growth_Xh_on_Sa +-start +# get molalities and convert to concentration in g/l +10 Sf = MOL("Sf") +20 So2 = MOL("Do") +30 Sa = MOL("Sa") +40 Snh = MOL("Snh") +70 Sh2S = MOL("Sulphide") +90 Xh = MOL("Xh") + +# compute reaction term for specific component +110 r_Sa1 = Sa /(CALC_VALUE("Ksa")+ Sa) +120 r_Sa2 = Sa /(Sf + Sa) +130 r_So2 = So2/(CALC_VALUE("Koh")+ So2) +140 r_Snh = Snh /(CALC_VALUE("Knhh")+ Snh) +170 r_Sh2s = CALC_VALUE("Kh2s_h") / (CALC_VALUE("Kh2s_h") + Sh2S) + +# compute rate +200 rates = CALC_VALUE("muh") * r_Sa1 * r_Sa2 * r_So2 * r_Snh * r_Sh2s * Xh +# compute mass change per time step +300 dGrowth= rates * time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# +# + Anoxic_Growth_Xh_on_Sa +-start +# get molalities and convert to concentration in g/l +10 Sf = MOL("Sf") +20 So2 = MOL("Do") +30 Sa = MOL("Sa") +40 Snh = MOL("Snh") +50 Sno = MOL("Sno") +70 Sh2S = MOL("Sulphide") +90 Xh = MOL("Xh") +# compute reaction term for specific component +110 r_Sa1 = Sa/(CALC_VALUE("Ksa")+ Sa) +120 r_Sa2 = Sa/(Sf + Sa) +130 r_Koh = CALC_VALUE("Koh")/(CALC_VALUE("Koh")+ So2) +140 r_Snh = Snh /(CALC_VALUE("Knhh")+ Snh) +150 r_Sno = Sno /(CALC_VALUE("Knoh")+ Sno) +170 r_Sh2s = CALC_VALUE("Kh2s_h") / (CALC_VALUE("Kh2s_h") + Sh2S) +# compute rate +200 rates = CALC_VALUE("eta_g") * CALC_VALUE("muh") * r_Sa1 * r_Sa2 * r_Koh * r_Sno * r_Snh * r_Sh2s * Xh +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# +# + Lysis_Xh +-start +10 Xh = MOL("Xh") +200 rates = CALC_VALUE("bh") * Xh +300 dLysis = rates * time +310 dLysis = dLysis +400 SAVE dLysis +-end +# +# + Hydrolysis_Xs +-start +10 Xs = MOL("Xs") +20 Xfb = MOL("Xfb") +30 Xh = MOL("Xh") +100 r_Xs = (Xs/(Xh+Xfb)) +110 r_Xs = r_Xs / (CALC_VALUE("Kx") + r_Xs) +200 rates = CALC_VALUE("Kh") * r_Xs * (Xh + CALC_VALUE("eta_h") * Xfb) +300 dHydrolysis = rates * time +310 dHydrolysis = dHydrolysis +400 SAVE dHydrolysis +-end +# +#======================================== + Aerobic_Growth_Xa_on_Snh +-start +# get molalities and convert to concentration in g/l +20 So2 = MOL("Do") +40 Snh = MOL("Snh") +70 Sh2S = MOL("Sulphide") +91 Xa = MOL("Xa") + +# compute reaction term for specific component +121 r_So2_a = So2 /(CALC_VALUE("Koa")+ So2) +141 r_Snh_a = Snh /(CALC_VALUE("Knha")+ Snh) +171 r_Sh2s_a = CALC_VALUE("Kh2s_a") / (CALC_VALUE("Kh2s_a") + Sh2S) + +# compute rate +200 rates = CALC_VALUE("mu_a") * r_So2_a * r_Snh_a * r_Sh2s_a * Xa +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# +# + Lysis_Xa +-start +11 Xa = MOL("Xa") +200 rates = CALC_VALUE("ba") * Xa +300 dLysis = rates * time +310 dLysis = dLysis +400 SAVE dLysis +-end +# +#======================================== + Growth_Xfb +-start +# get molalities and convert to concentration in g/l +10 Sf = MOL("Sf") +20 So2 = MOL("Do") +40 Snh = MOL("Snh") +50 Sno = MOL("Sno") +70 Sh2S = MOL("Sulphide") +92 Xfb = MOL("Xfb") +# compute reaction term for specific component +112 r_Sf_fb = Sf/(CALC_VALUE("Ksfb")+ Sf) +132 r_Ko_fb = CALC_VALUE("Kofb")/(CALC_VALUE("Kofb")+ So2) +142 r_Snh_fb = Snh /(CALC_VALUE("Knhfb")+ Snh) +152 r_Kno_fb = CALC_VALUE("Knofb") /(CALC_VALUE("Knofb")+ Sno) +172 r_Sh2s_fb = CALC_VALUE("Kh2s_fb") / (CALC_VALUE("Kh2s_fb") + Sh2S) +# compute rate +200 rates = CALC_VALUE("mu_fb") * r_Sf_fb * r_Ko_fb * r_Snh_fb * r_Kno_fb * r_Sh2s_fb * Xfb +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# + Lysis_Xfb +-start +11 Xfb = MOL("Xfb") +200 rates = CALC_VALUE("b_fb") * Xfb +300 dLysis = rates * time +310 dLysis = dLysis +400 SAVE dLysis +-end +# +#======================================== + Growth_Xamb +-start +# get molalities and convert to concentration in g/l +10 Sa = MOL("Sa") +20 So2 = MOL("Do") +40 Snh = MOL("Snh") +50 Sno = MOL("Sno") +70 Sh2S = MOL("Sulphide") +93 Xamb = MOL("Xamb") +# compute reaction term for specific component +113 r_Sa_amb = Sa/(CALC_VALUE("Ksamb")+ Sa) +133 r_Ko_amb = CALC_VALUE("Koamb")/(CALC_VALUE("Koamb")+ So2) +143 r_Snh_amb = Snh /(CALC_VALUE("Knhamb")+ Snh) +153 r_Kno_amb = CALC_VALUE("Knoamb") /(CALC_VALUE("Knoamb")+ Sno) +173 r_Sh2s_amb = CALC_VALUE("Kh2s_amb") / (CALC_VALUE("Kh2s_amb") + Sh2S) +# compute rate +200 rates = CALC_VALUE("mu_amb") * r_Sa_amb * r_Ko_amb * r_Snh_amb * r_Kno_amb * r_Sh2s_amb * Xamb +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# + Lysis_Xamb +-start +11 Xamb = MOL("Xamb") +200 rates = CALC_VALUE("b_amb") * Xamb +300 dLysis = rates * time +310 dLysis = dLysis +400 SAVE dLysis +-end +# +#======================================== + Growth_Xasrb +-start +# get molalities and convert to concentration in g/l +10 Sa = MOL("Sa") +20 So2 = MOL("Do") +40 Snh = MOL("Snh") +50 Sno = MOL("Sno") +70 Sh2S = MOL("Sulphide") +80 Sso4 = MOL("Sso") +94 Xasrb = MOL("Xasrb") + +# compute reaction term for specific component +114 r_Sa_asrb = Sa/(CALC_VALUE("Ks_asrb")+ Sa) +134 r_Ko_asrb = CALC_VALUE("Ko_asrb")/(CALC_VALUE("Ko_asrb")+ So2) +144 r_Snh_asrb = Snh /(CALC_VALUE("Knh_asrb")+ Snh) +154 r_Kno_asrb = CALC_VALUE("Kno_asrb") /(CALC_VALUE("Kno_asrb")+ Sno) +174 r_Sh2s_asrb = CALC_VALUE("Kh2s_asrb") / (CALC_VALUE("Kh2s_asrb") + Sh2S) +184 r_Sso4_asrb = Sso4 / (CALC_VALUE("Kso_asrb") + Sso4) + +# compute rate +200 rates = CALC_VALUE("mu_asrb") * r_Sa_asrb * r_Ko_asrb * r_Snh_asrb * r_Kno_asrb * r_Sh2s_asrb * r_Sso4_asrb * Xasrb +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# + Lysis_Xasrb +-start +11 Xasrb = MOL("Xasrb") +200 rates = CALC_VALUE("b_asrb") * Xasrb +300 dLysis = rates * time +310 dLysis = dLysis +400 SAVE dLysis +-end +# +#======================================== + Aerobic_Growth_Xsob +-start +# get molalities and convert to concentration in g/l +20 So2 = MOL("Do") +40 Snh = MOL("Snh") +70 Sh2S = MOL("Sulphide") +95 Xsob = MOL("Xsob") + +# compute reaction term for specific component +135 r_So2_sob = So2 /(CALC_VALUE("Ko_sob")+ So2) +145 r_Snh_sob = Snh /(CALC_VALUE("Knh_sob")+ Snh) +175 r_Sh2s_sob = Sh2s / (CALC_VALUE("Kh2s_sob") + Sh2S) + +# compute rate +200 rates = CALC_VALUE("mu_sob") * r_So2_sob * r_Sh2s_sob * r_Snh_sob * Xsob +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# + Anoxic_Growth_Xsob +-start +# get molalities and convert to concentration in g/l +20 So2 = MOL("Do") +40 Snh = MOL("Snh") +50 Sno = MOL("Sno") +70 Sh2S = MOL("Sulphide") +95 Xsob = MOL("Xsob") +# compute reaction term for specific component +135 r_Ko2_sob = CALC_VALUE("Ko_sob") /(CALC_VALUE("Ko_sob")+ So2) +145 r_Snh_sob = Snh /(CALC_VALUE("Knh_sob")+ Snh) +175 r_Sh2s_sob = Sh2s / (CALC_VALUE("Kh2s_sob") + Sh2S) +185 r_Sno_sob = Sno / (CALC_VALUE("Kno_sob") + Sno) +# compute rate +200 rates = CALC_VALUE("mu_sob") * CALC_VALUE("eta_sob") * r_Ko2_sob * r_Sh2s_sob * r_Snh_sob * r_Sno_sob * Xsob +# compute mass change per time step +300 dGrowth= rates*time +310 dGrowth = dGrowth +400 SAVE dGrowth +-end +# + Lysis_Xsob +-start +11 Xsob = MOL("Xsob") +200 rates = CALC_VALUE("b_sob") * Xsob +300 dLysis = rates * time +310 dLysis = dLysis +400 SAVE dLysis +-end + + +#PRINT +# -reset true +# -selected_output true + + +SELECTED_OUTPUT +-file phout_sel.dat +-high_precision +#-reset false + +USER_PUNCH +-headings Do Sf Sa Si Snh Sno Sso4 Sh2s Xs Xi Xh Xa Xfb Xamb Xasrb Xsob +10 PUNCH TOT("Do"), TOT("Sf"), TOT("Sa"), TOT("Sin"), TOT("Snh"), TOT("Sno"), TOT("Sulphide"), TOT("Sso"), TOT("Xs"), TOT("Xi"), TOT("Xh"), TOT("Xa"), TOT("Xfb"), TOT("Xamb"), TOT("Xasrb"), TOT("Xsob") + + +USER_GRAPH 1 + -head time Do Snh Sno Sa Sf S Sso Xa Xh Xi Xs; + -axis_titles "Time / days" "mol/L" + -chart_title "Bio" + -start + 10 graph_x total_time/3600/24 + 20 graph_y MOL("Do") + 30 graph_y MOL("Snh") + 40 graph_y MOL("Sno") + 41 graph_y MOL("Sa") + 42 graph_y MOL("Sf") + 43 graph_y MOL("Sulphide") + 44 graph_y MOL("Sso") + 50 graph_y MOL("Xa") + 60 graph_y MOL("Xh") + 61 graph_y MOL("Xi") + 62 graph_y MOL("Xs") + -end + +END + + diff --git a/phreeqc/phout_sel.dat b/phreeqc/phout_sel.dat new file mode 100644 index 0000000..7309ee2 --- /dev/null +++ b/phreeqc/phout_sel.dat @@ -0,0 +1,252 @@ + sim state soln dist_x time step pH pe Do Sf Sa Si Snh Sno Sso4 Sh2s Xs Xi Xh Xa Xfb Xamb Xasrb Xsob + 1 i_soln 1 -99 -99 -99 7.000019461877e+00 4.000000000000e+00 9.000000000000e-03 5.000000000000e-04 1.030000000000e-03 5.000000000000e-04 5.000000000000e-04 4.000000000000e-02 1.000000000000e-02 1.000000000000e-02 5.000000000000e-04 1.000000000000e-04 1.360000000000e-04 1.360000000000e-04 1.360000000000e-04 1.360000000000e-04 1.360000000000e-04 1.360000000000e-04 + 1 react 1 -99 1728 1 7.000018660818e+00 1.028288643998e+01 8.773477417286e-03 5.072031257931e-04 1.026978194091e-03 5.000000000000e-04 4.942323075772e-04 4.000280099985e-02 9.889393681786e-03 1.011060631821e-02 4.931764676870e-04 1.002039753663e-04 1.377262242679e-04 1.367320407943e-04 1.359456467155e-04 1.359782417407e-04 1.359673639165e-04 1.488457745660e-04 + 1 react 1 -99 3456 2 7.000017793479e+00 9.850681414594e+00 8.528139674222e-03 5.144466100109e-04 1.023943784784e-03 5.000000000000e-04 4.883921378801e-04 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1.236624089939e-04 1.306882310395e-04 1.281106303420e-04 6.643811803896e-04 + 1 react 1 -99 432000 250 6.999964138580e+00 1.126072754513e+01 0.000000000000e+00 2.870781152236e-04 1.543140218216e-04 5.000000000001e-04 3.482748328716e-04 3.421222820953e-02 1.223697969141e-13 1.999999999990e-02 1.941757158900e-05 3.008226517166e-04 1.035867965392e-03 7.326417786028e-05 1.236140080922e-04 1.306673219349e-04 1.280798860260e-04 6.623898290879e-04 diff --git a/phreeqc/phreeqc_cwm1.dat b/phreeqc/phreeqc_cwm1.dat new file mode 100644 index 0000000..0655f4e --- /dev/null +++ b/phreeqc/phreeqc_cwm1.dat @@ -0,0 +1,3247 @@ +# Nagra/PSI Chemical Thermodynamic Data Base Version 01/01 (Nagra/PSI TDB 01/01) +# NAPSI_290502.DAT LAST MOD. 26-AUG-2002 +# ##################################################################################################### +# +# This file contains the Nagra/PSI TDB 01/01 formatted for PHREEQC. It was developed by +# +# W. Hummel, U. Berner, E. Curti, and T. Thoenen from the +# Waste Management Laboratory +# Paul Scherrer Institut +# CH-5232 Villigen PSI +# Switzerland +# +# and by F.J. Pearson from +# Ground-Water Geochemistry +# 411 East Front St. +# New Bern, NC, 28560 +# U.S.A. +# +# The Nagra/PSI Chemical Thermodynamic Data Base has been updated from version 05/92 to 01/01in order +# to support the ongoing safety assessment of a planned Swiss repository for high-level radioactive +# waste. This update is thoroughly documented in Hummel et al. (2002). +# Data base version 05/92 distinguished between "core data" (Pearson & Berner 1991) and "supplemental +# data" (Pearson, Berner & Hummel 1992). Core data are for elements commonly found as major solutes in +# natural waters. These data are well established and have not been changed to any significant degree. +# Supplemental data comprise actinides and fission products, as well as Mn, Fe, Si and Al. The update +# from version 05/92 to 01/01 involved major revisions for most of the supplemental data. Altogether, +# more than 70% of the data base contents have been updated. +# Thermodynamic data for Th, Sn, Eu, Pd, Al, and solubility and metal complexation of sulfides and +# silicates were extensively reviewed. +# Data for Zr, Ni and Se were examined less rigorously, since these elements are currently being +# reviewed in phase II of the NEA TDB (Nuclear Energy Agency Thermochemical Data Base) project. +# Data for U, Np, Pu, Am and Tc recommended by the NEA TDB project were included in the update. +# In several cases NEA recommendations were not accepted, detailed discussions can be found in Hummel +# et al. (2002). +# +# WARNING: TEMPERATURE EXTRAPOLATIONS +# +# The Nagra/PSI Chemical Thermodynamic Data Base 01/01 provides thermodynamic data for use at 25 C. +# PHREEQC allows the calculation of equilibria at temperatures other than 25 C. The temperature de- +# pendence of an equilibrium constant is taken care of by either an analytical expression of the form +# logK(T) = A + B T + C/T + D logT + E/T^2 +# or by the integrated van't Hoff equation +# logK(T) = logK(T0) - (1/T - 1/T0) (deltaH[reaction]/(R ln10)) +# if only the reaction enthalpy is known. +# Both types of data are available for some but not all of the species and phases contained in the +# data base. +# If a temperature differing from 25 C is used in a PHREEQC calculation, but reaction enthalpies or +# analytical expressions are known only for some of the species, PHREEQC will use the data valid at +# 25 C for all the other species. This may lead to inconsistencies, and it is therefore essential that +# users examine outputs carefully to determine whether species with insufficient data for temperature +# extrapolations have had a significant effect on the calculation results. +# Users are advised to restrict their calculations at temperatures other than 25 C to subsets of the +# data base that contain all necessary data. +# In the light of these caveats, all lines containing data for temperature extrapolations (delta_h for +# the integrated van't Hoff equation and -a_ for the analytical expression) have been commented out. +# In order to use these data, the #-signs at the beginning of the corresponding lines have to be +# deleted. +# +# WARNING: LIMITATIONS OF THIS DATA BASE +# +# Some of the stability constants in the Nagra/PSI TDB 01/01 are given as limiting values only or as +# approximate values: +# Ni+2 + 2 CO3-2 = Ni(CO3)2-2 logK < 6 +# Ni+2 + HCO3- = NiHCO3+ logK approximately 1 +# Pd+2 + 2 Cl- + 2 H2O - 2 H+ = PdCl2(OH)2-2 logK < -7.0 +# TcO(OH)2 + 2 H+ - 2 H2O = TcO+2 logK < 4 +# NpO2+2 + 3 H2O - 3 H+ = NpO2(OH)3- logK <= -19 +# NpO2+2 + 4 H2O - 4 H+ = NpO2(OH)4-2 logK <= -33 +# PuO2+ + H2O - H+ = PuO2OH logK <= -9.73 +# Since PHREEQC (and other speciation codes) cannot handle inequalities, the logK values of these +# equilibria are given as exact. This has to be kept in mind for the interpretation of calculation +# results. +# In the course of the review process for the Nagra/PSI TDB 01/01 we identified important cases of +# insufficient chemical knowledge leading to gaps in the data base. These are discussed in Hummel et +# al. (2002). In the case of ternary hydroxide-carbonate complexes of tetravalent actinides, reliable +# experimental data are only available for ThCO3(OH)3-, while data for the corresponding complexes of +# U+4, Np+4, and Pu+4 are missing. Hummel and Berner (2001) and Hummel and Berner (submitted) have +# estimated the missing complexation constants. However, these estimates are not part of the +# official Nagra/PSI TDB 01/01 and are therefore not part of this PHREEQC data file. Hummel and Berner +# (2001) and Hummel and Berner (submitted) also estimated several missing complexation constants for +# hydroxide, carbonate, sulfate, fluoride, chloride, and silicate complexes of Np+3 and Pu+3. These +# constants are also not part of this PHREEQC data file. +# +# NOTE: TIN +# +# Sn+2 and Sn+4 are not redox coupled in the Nagra/PSI TDB 01/01, i.e., there is no redox reaction +# relating Sn+2 with Sn+4. Therefore, two elements for tin appear in this data base, Sn for divalent +# tin (as, e.g., in SnOH+) and Tn for tetravalent tin (as, e.g., in Tn(OH)5-). +# +# +# NOTE: ACTIVITY COEFFICIENTS OF UNCHARGED SPECIES +# +# With the Nagra/PSI TDB 01/01 activity coefficients of uncharged species are calculated by PHREEQC +# according to the Setchenow equation: +# ln(gamma) = b*I, +# where I is the ionic strength, and b = 0.1 (default value, because the Nagra/PSI TDB 01/01 does not +# provide any values of b for uncharged species). In order to use an activity coefficient of one for +# uncharged species,the #-signs at the beginning of the lines with "-gamma 0.00 0.00" have to +# be deleted. +# +# REFERENCES: +# +# Hummel W., Berner U. (2001): Application of the Nagra/PSI Thermochemical Data Base 01/01: Solubility +# and sorption of Th, U, Np and Pu. PSI Internal Report TM-44-01-04, Paul Scherrer Institut, +# Villigen, Switzerland. +# Hummel W., Berner U. (submitted): Solubility of actinides in a planned underground repository: +# Application of chemical thermodynamics for estimation of limiting values. Submitted to Applied +# Geochemistry. +# Hummel W., Berner U., Curti E., Pearson F.J. & Thoenen T. (2002): Nagra/PSI Chemical Thermodynamic +# Data Base 01/01. Universal Publishers/uPUBLISH.com USA, available from: +# http://www.upublish.com/books/hummel.htm. Also issued as Nagra Technical Report NTB 02-16, +# Nagra, Wettingen, Switzerland. +# Pearson F.J. & Berner U. (1991): Nagra Thermochemical Data Base I. Core Data. Nagra Technical Report +# NTB 91-17, Nagra, Wettingen, Switzerland. +# Pearson F.J., Berner U. & Hummel W. (1992): Nagra Thermochemical Data Base II. Supplemental Data +# 05/92. Nagra Technical Report NTB 91-18, Nagra, Wettingen, Switzerland. + + +SOLUTION_MASTER_SPECIES + + +# ATOMIC WEIGHTS +# Naturally occuring elements: IUPAC 1993 Table 1 rounded to 0.001 +# Radioelements: Mass number of longest-lived isotope +# +# +# +# elemen species alk gfw_formula element_gfw atomic +# number +# +H H+ -1.0 H 1.008 # 1 +H(0) H2 0.0 H # +H(1) H+ -1.0 H # +E e- 0.0 0.0 0.0 # +O H2O 0.0 O 15.999 # 8 +O(0) O2 0.0 O # +O(-2) H2O 0.0 O # +Al Al+3 0.0 Al 26.982 # 13 +Am Am+3 0.0 Am 243 # 95 +As HAsO4-2 0.0 As 74.922 # 33 +As(3) As(OH)3 0.0 As # +As(5) HAsO4-2 1.0 As # +B B(OH)3 0.0 B 10.812 # 5 +Ba Ba+2 0.0 Ba 137.328 # 56 +Br Br- 0.0 Br 79.904 # 35 +C HCO3- 1.0 C 12.011 # 6 +C(+4) HCO3- 1.0 HCO3- # +C(-4) CH4 0.0 CH4 # +Alkalinity HCO3- 1.0 HCO3- 61.016 # +Ca Ca+2 0.0 Ca 40.078 # 20 +Cl Cl- 0.0 Cl 35.453 # 17 +Cs Cs+ 0.0 Cs 132.905 # 55 +Eu Eu+3 0.0 Eu 151.966 # 63 +Eu(2) Eu+2 0.0 Eu # +Eu(3) Eu+3 0.0 Eu # +F F- 0.0 F 18.998 # 9 +Fe Fe+2 0.0 Fe 55.845 # 26 +Fe(2) Fe+2 0.0 Fe # +Fe(3) Fe+3 0.0 Fe # +I I- 0.0 I 126.904 # 53 +I(-1) I- 0.0 I # +I(0) I2 0.0 I # +K K+ 0.0 K 39.098 # 19 +Li Li+ 0.0 Li 6.941 # 6 +Mg Mg+2 0.0 Mg 24.305 # 12 +Mn Mn+2 0.0 Mn 54.938 # 25 +Mo MoO4-2 0.0 Mo 95.941 # 42 +N NO3- 0.0 N 14.007 # 7 +N(0) N2 0.0 N2 # +N(-3) NH4+ 0.0 NH4 # +N(5) NO3- 0.0 NO3 # +Na Na+ 0.0 Na 22.99 # 11 +Nb NbO3- 0.0 Nb 92.906 # 41 +Ni Ni+2 0.0 Ni 58.693 # 28 +Np NpO2+2 0.0 Np 237 # 93 +Np(3) Np+3 0.0 Np # +Np(4) Np+4 0.0 Np # +Np(5) NpO2+ 0.0 Np # +Np(6) NpO2+2 0.0 Np # +P HPO4-2 1.0 P 30.974 # 15 +Pd Pd+2 0.0 Pd 106.421 # 46 +Pu PuO2+2 0.0 Pu 242 # 94 +Pu(3) Pu+3 0.0 Pu # +Pu(4) Pu+4 0.0 Pu # +Pu(5) PuO2+ 0.0 Pu # +Pu(6) PuO2+2 0.0 Pu # +Ra Ra+2 0.0 Ra 226 # 88 +S SO4-2 0.0 S 32.067 # 16 +S(-2) HS- 1.0 HS # +S(2) S2O3-2 0.0 S2O3 # +S(4) SO3-2 0.0 SO3 # +S(6) SO4-2 0.0 SO4 # +Se SeO3-2 0.0 Se 78.963 # 34 +Se(4) SeO3-2 0.0 Se # +Se(-2) H2Se 0.0 Se # +Se(6) HSeO4- 0.0 Se # +Si Si(OH)4 0.0 Si 28.086 # 14 +Sn Sn+2 0.0 Sn 118.711 # 50 +Tn Tn(OH)4 0.0 Tn(OH)4 186.739 # +Sr Sr+2 0.0 Sr 87.621 # 38 +Tc TcO4- 0.0 Tc 98 # 43 +Tc(7) TcO4- 0.0 TcO4 # +Tc(4) TcO(OH)2 -1.0 TcO(OH)2 # +Th Th+4 0.0 Th 232.038 # 90 +U UO2+2 0.0 U 238.029 # 92 +U(4) U+4 0.0 U # +U(5) UO2+ 0.0 U # +U(6) UO2+2 0.0 UO2 # +Zr Zr+4 0.0 Zr 91.224 # 40 +Do Do 0 1 1 +Sf Sf 0 1 1 +Sa Sa 0 1 1 +Sin Sin 0 1 1 +Snh Snh 0 1 1 +Sno Sno 0 1 1 +Sulphide Sulphide 0 1 1 +Sso Sso 0 1 1 +Xs Xs 0 1 1 +Xi Xi 0 1 1 +Xh Xh 0 1 1 +Xa Xa 0 1 1 +Xfb Xfb 0 1 1 +Xamb Xamb 0 1 1 +Xasrb Xasrb 0 1 1 +Xsob Xsob 0 1 1 +Tracer Tracer 0 1 1 + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES +Do = Do + log_k 0 +Sf = Sf + log_k 0 +Sa = Sa + log_k 0 +Sin = Sin + log_k 0 +Snh = Snh + log_k 0 +Sno = Sno + log_k 0 +Sulphide = Sulphide + log_k 0 +Sso = Sso + log_k 0 +Xs = Xs + log_k 0 +Xi = Xi + log_k 0 +Xh = Xh + log_k 0 +Xa = Xa + log_k 0 +Xfb = Xfb + log_k 0 +Xamb = Xamb + log_k 0 +Xasrb = Xasrb + log_k 0 +Xsob = Xsob + log_k 0 +Tracer = Tracer + log_k 0 + +H+ = H+ + log_k 0.0 + -gamma 9.00 0.00 + +e- = e- + log_k 0.0 + +H2O = H2O + log_k 0.0 + +Al+3 = Al+3 + log_k 0.0 + -gamma 6.65 0.19 + +Am+3 = Am+3 + log_k 0.0 + -gamma 9.00 0.00 + +HAsO4-2 = HAsO4-2 + log_k 0.0 + -gamma 4.00 0.00 + +B(OH)3 = B(OH)3 + log_k 0.0 +# -gamma 0.00 0.00 + +Ba+2 = Ba+2 + log_k 0.0 + -gamma 4.55 0.09 + +Br- = Br- + log_k 0.0 + -gamma 3.00 0.00 + +HCO3- = HCO3- + log_k 0.0 + -gamma 5.40 0.00 + +Ca+2 = Ca+2 + log_k 0.0 + -gamma 4.86 0.15 + +Cl- = Cl- + log_k 0.0 + -gamma 3.71 0.01 + +Cs+ = Cs+ + log_k 0.0 + -gamma 2.50 0.00 + +Eu+3 = Eu+3 + log_k 0.0 + -gamma 9.00 0.00 + +F- = F- + log_k 0.0 + -gamma 3.46 0.08 + +Fe+2 = Fe+2 + log_k 0.0 + -gamma 5.08 0.16 + +I- = I- + log_k 0.0 + -gamma 3.00 0.00 + +K+ = K+ + log_k 0.0 + -gamma 3.71 0.01 + +Li+ = Li+ + log_k 0.0 + -gamma 4.76 0.20 + +Mg+2 = Mg+2 + log_k 0.0 + -gamma 5.46 0.22 + +Mn+2 = Mn+2 + log_k 0.0 + -gamma 7.04 0.22 + +MoO4-2 = MoO4-2 + log_k 0.0 + -gamma 5.00 0.00 + +NO3- = NO3- + log_k 0.0 + -gamma 3.00 0.00 + +Na+ = Na+ + log_k 0.0 + -gamma 4.32 0.06 + +NbO3- = NbO3- + log_k 0.0 + -gamma 3.00 0.00 + +Ni+2 = Ni+2 + log_k 0.0 + -gamma 5.51 0.22 + +NpO2+2 = NpO2+2 + log_k 0.0 + -gamma 4.00 0.00 + +HPO4-2 = HPO4-2 + log_k 0.0 + -gamma 4.00 0.00 + +Pd+2 = Pd+2 + log_k 0.0 + -gamma 5.50 0.00 + +PuO2+2 = PuO2+2 + log_k 0.0 + -gamma 4.00 0.00 + +Ra+2 = Ra+2 + log_k 0.0 + -gamma 5.00 0.00 + +SO4-2 = SO4-2 + log_k 0.0 + -gamma 5.31 -0.07 + +SeO3-2 = SeO3-2 + log_k 0.0 + -gamma 4.50 0.00 + +Si(OH)4 = Si(OH)4 + log_k 0.0 +# -gamma 0.00 0.00 + +Sn+2 = Sn+2 + log_k 0.0 + -gamma 6.00 0.00 + +Sr+2 = Sr+2 + log_k 0.0 + -gamma 5.48 0.11 + +TcO4- = TcO4- + log_k 0.0 + -gamma 3.50 0.00 + +Th+4 = Th+4 + log_k 0.0 + -gamma 11.00 0.00 + +UO2+2 = UO2+2 + log_k 0.0 + -gamma 4.00 0.00 + +Zr+4 = Zr+4 + log_k 0.0 + -gamma 11.00 0.00 + +Tn(OH)4 = Tn(OH)4 + log_k 0.0 +# -gamma 0.00 0.00 + + +# PMATCH SECONDARY MASTER SPECIES + + +2.000H+ +2.000e- = H2 + log_k -3.1055 +# delta_h -4.0390 +# -a_e -7.645285E+01 -6.533210E-03 3.037267E+03 2.631234E+01 -0.000000E+00 +# -gamma 0.00 0.00 + + +2.000H2O -4.000H+ -4.000e- = O2 + log_k -85.9862 +# delta_h 559.6010 +# -a_e -2.163762E+01 4.101330E-03 -2.747501E+04 1.074196E+01 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000HAsO4-2 +4.000H+ +2.000e- -1.000H2O = As(OH)3 + log_k 28.4412 +# delta_h -121.6899 +# -a_e -4.012500E+00 0.000000E+00 6.852070E+03 3.827857E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000HCO3- +9.000H+ +8.000e- -3.000H2O = CH4 + log_k 27.8493 +# delta_h -255.8820 +# -a_e 1.366894E+02 4.100659E-02 2.778061E+03 -5.730937E+01 1.015550E+06 +# -gamma 0.00 0.00 + + +2.000NO3- +12.000H+ +10.000e- -6.000H2O = N2 + log_k 207.2676 +# delta_h -1311.7170 +# -a_e -2.637226E+02 0.000000E+00 7.925347E+04 8.291702E+01 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000NO3- +10.000H+ +8.000e- -3.000H2O = NH4+ + log_k 119.1372 +# delta_h -783.9000 +# -a_e -1.151682E+02 0.000000E+00 4.526337E+04 3.333745E+01 -0.000000E+00 + -gamma 2.50 0.00 + + +1.000NpO2+2 +4.000H+ +3.000e- -2.000H2O = Np+3 + log_k 33.5000 +# delta_h -238.1600 +# -a_e -8.213169E+00 0.000000E+00 1.244018E+04 0.000000E+00 -0.000000E+00 + -gamma 9.00 0.00 + + +1.000NpO2+2 +4.000H+ +2.000e- -2.000H2O = Np+4 + log_k 29.8000 +# delta_h -266.9600 +# -a_e -1.695543E+01 0.000000E+00 1.394454E+04 0.000000E+00 -0.000000E+00 + -gamma 11.00 0.00 + + +1.000NpO2+2 +1.000e- = NpO2+ + log_k 19.5900 +# delta_h -117.5000 +# -a_e -9.810953E-01 0.000000E+00 6.137562E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +4.000H+ +3.000e- -2.000H2O = Pu+3 + log_k 50.9700 +# delta_h -341.4600 +# -a_e -8.861393E+00 0.000000E+00 1.783602E+04 0.000000E+00 -0.000000E+00 + -gamma 9.00 0.00 + + +1.000PuO2+2 +4.000H+ +2.000e- -2.000H2O = Pu+4 + log_k 33.2800 +# delta_h -289.5600 +# -a_e -1.746350E+01 0.000000E+00 1.512504E+04 0.000000E+00 -0.000000E+00 + -gamma 11.00 0.00 + + +1.000PuO2+2 +1.000e- = PuO2+ + log_k 15.8200 +# delta_h -88.1000 +# -a_e 3.679107E-01 0.000000E+00 4.601865E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +2.000SO4-2 +10.000H+ +8.000e- -5.000H2O = S2O3-2 + log_k 38.0145 +# delta_h -258.9700 +# -a_e -3.450029E+02 0.000000E+00 2.855787E+04 1.160806E+02 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000SO4-2 +9.000H+ +8.000e- -4.000H2O = HS- + log_k 33.6900 +# delta_h -250.2800 +# -a_e -1.956803E+02 0.000000E+00 2.133208E+04 6.378207E+01 -0.000000E+00 + -gamma 3.50 0.00 + + +1.000TcO4- +4.000H+ +3.000e- -1.000H2O = TcO(OH)2 + log_k 29.4000 +# -a_e 2.940000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 + log_k 9.0380 +# delta_h -143.8600 +# -a_e -1.616564E+01 0.000000E+00 7.514465E+03 0.000000E+00 -0.000000E+00 + -gamma 11.00 0.00 + + +1.000UO2+2 +1.000e- = UO2+ + log_k 1.4840 +# delta_h -6.1270 +# -a_e 4.105766E-01 0.000000E+00 3.200412E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000H2O -1.000H+ = OH- + log_k -13.9995 +# delta_h 55.9043 +# -a_e -2.839710E+02 -5.069842E-02 1.332300E+04 1.022445E+02 -1.119669E+06 + -gamma 10.65 0.00 + + +1.000H+ -1.000H2O +1.000HCO3- = CO2 + log_k 6.3519 +# delta_h -9.1092 +# -a_e 3.563094E+02 6.091964E-02 -2.183437E+04 -1.268339E+02 1.684915E+06 +# -gamma 0.00 0.00 + + -1.000H+ +1.000HCO3- = CO3-2 + log_k -10.3289 +# delta_h 14.9007 +# -a_e -1.078871E+02 -3.252849E-02 5.151790E+03 3.892561E+01 -5.637139E+05 + -gamma 5.40 0.00 + + +1.000HPO4-2 +2.000H+ = H3PO4 + log_k 9.3520 +# delta_h 4.8800 +# -a_e 1.020695E+01 0.000000E+00 -2.549047E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000HPO4-2 +1.000H+ = H2PO4- + log_k 7.2120 +# delta_h -3.6000 +# -a_e 6.581296E+00 0.000000E+00 1.880444E+02 0.000000E+00 -0.000000E+00 + -gamma 4.50 0.00 + + +1.000HPO4-2 -1.000H+ = PO4-3 + log_k -12.3500 +# delta_h 14.6000 +# -a_e -9.792144E+00 0.000000E+00 -7.626247E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000NH4+ -1.000H+ = NH3 + log_k -9.2370 +# delta_h 52.0900 +# -a_e -1.110615E-01 0.000000E+00 -2.720899E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Fe+2 -1.000e- = Fe+3 + log_k -13.0200 +# delta_h 40.5000 +# -a_e -5.924578E+00 0.000000E+00 -2.115500E+03 0.000000E+00 -0.000000E+00 + -gamma 9.00 0.00 + + +1.000Eu+3 +1.000e- = Eu+2 + log_k -5.9200 +# delta_h 78.1000 +# -a_e 7.761165E+00 0.000000E+00 -4.079520E+03 0.000000E+00 -0.000000E+00 + -gamma 6.00 0.00 + + +1.000Si(OH)4 -1.000H+ = SiO(OH)3- + log_k -9.8100 +# delta_h 25.6000 +# -a_e -5.324993E+00 0.000000E+00 -1.337205E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Si(OH)4 -2.000H+ = SiO2(OH)2-2 + log_k -23.1400 +# delta_h 75.0000 +# -a_e -1.000033E+01 0.000000E+00 -3.917592E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +4.000H2O -4.000H+ = Al(OH)4- + log_k -22.8797 +# delta_h 180.8990 +# -a_e 2.886657E+01 0.000000E+00 -1.034188E+04 -6.894257E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000SO4-2 +2.000H+ +2.000e- -1.000H2O = SO3-2 + log_k -3.3974 +# delta_h -11.9900 +# -a_e -1.576202E+02 0.000000E+00 7.398158E+03 5.229849E+01 -0.000000E+00 + -gamma 4.50 0.00 + + +2.000I- -2.000e- = I2 + log_k 20.9500 +# -a_e 2.095000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 0.00 0.00 + + +1.000SeO3-2 +1.000H2O -1.000H+ -2.000e- = HSeO4- + log_k -25.5800 +# -a_e -2.558000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000SeO3-2 +8.000H+ +6.000e- -3.000H2O = H2Se + log_k 57.3900 +# -a_e 5.739000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +# PMATCH PRODUCT SPECIES + + +1.000Al+3 +1.000F- = AlF+2 + log_k 7.0800 +# delta_h 4.8000 +# -a_e 7.920939E+00 0.000000E+00 -2.507259E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +2.000F- = AlF2+ + log_k 12.7300 +# delta_h 8.1000 +# -a_e 1.414908E+01 0.000000E+00 -4.231000E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +3.000F- = AlF3 + log_k 16.7800 +# delta_h 8.9000 +# -a_e 1.833924E+01 0.000000E+00 -4.648876E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Al+3 +4.000F- = AlF4- + log_k 19.2900 +# delta_h 10.1000 +# -a_e 2.105948E+01 0.000000E+00 -5.275691E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +5.000F- = AlF5-2 + log_k 20.3000 +# delta_h 7.0000 +# -a_e 2.152637E+01 0.000000E+00 -3.656420E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +6.000F- = AlF6-3 + log_k 20.3000 +# delta_h 0.5000 +# -a_e 2.038760E+01 0.000000E+00 -2.611728E+01 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +2.000H2O -2.000H+ = Al(OH)2+ + log_k -10.5943 +# delta_h 98.2820 +# -a_e -4.036210E+01 0.000000E+00 -3.042071E+03 1.615359E+01 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +3.000H2O -3.000H+ = Al(OH)3 + log_k -16.4328 +# delta_h 144.7040 +# -a_e -4.553311E+01 0.000000E+00 -5.134577E+03 1.872013E+01 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Al+3 +1.000SO4-2 = AlSO4+ + log_k 3.9000 +# -a_e 3.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000As(OH)3 +1.000H2O -1.000H+ = As(OH)4- + log_k -9.2314 +# delta_h 27.3399 +# -a_e -4.441558E+00 0.000000E+00 -1.428089E+03 0.000000E+00 -0.000000E+00 + -gamma 4.50 0.00 + + +1.000HAsO4-2 -1.000H+ = AsO4-3 + log_k -11.6036 +# delta_h 18.2000 +# -a_e -8.414995E+00 0.000000E+00 -9.506691E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000B(OH)3 +1.000H2O -1.000H+ = B(OH)4- + log_k -9.2352 +# delta_h 14.0528 +# -a_e 3.496000E+00 -1.722150E-02 -2.264920E+03 0.000000E+00 0.000000E+00 + -gamma 4.50 0.00 + + +1.000Ba+2 -1.000H+ +1.000HCO3- = BaCO3 + log_k -7.6157 +# delta_h 29.7422 +# -a_e -1.077741E+02 -2.380749E-02 5.151790E+03 3.892561E+01 -5.637139E+05 +# -gamma 0.00 0.00 + + +1.000Ba+2 +1.000HCO3- = BaHCO3+ + log_k 0.9816 +# delta_h 23.2621 +# -a_e -3.093800E+00 1.366900E-02 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ba+2 +1.000H2O -1.000H+ = BaOH+ + log_k -13.4700 +# -a_e -1.347000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ba+2 +1.000SO4-2 = BaSO4 + log_k 2.7000 +# -a_e 2.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ca+2 -1.000H+ +1.000HCO3- = CaCO3 + log_k -7.1048 +# delta_h 29.7327 +# -a_e -1.336619E+03 -3.319725E-01 4.066454E+04 5.247436E+02 -5.637139E+05 +# -gamma 0.00 0.00 + + +1.000Ca+2 +1.000F- = CaF+ + log_k 0.9400 +# delta_h 17.2381 +# -a_e 3.960036E+00 0.000000E+00 -9.004236E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ca+2 +1.000HCO3- = CaHCO3+ + log_k 1.1057 +# delta_h 11.2630 +# -a_e 1.209120E+03 3.129400E-01 -3.476505E+04 -4.787820E+02 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ca+2 +1.000H2O -1.000H+ = CaOH+ + log_k -12.7800 +# -a_e -1.278000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ca+2 +1.000SO4-2 = CaSO4 + log_k 2.3000 +# delta_h 6.9036 +# -a_e 3.509480E+00 0.000000E+00 -3.606066E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +2.000H2O -2.000H+ +1.000Fe+3 = Fe(OH)2+ + log_k -5.6700 +# delta_h 71.5475 +# -a_e 6.864807E+00 0.000000E+00 -3.737253E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +3.000H2O -3.000H+ +1.000Fe+3 = Fe(OH)3 + log_k -12.5600 +# delta_h 103.7643 +# -a_e 5.619048E+00 0.000000E+00 -5.420083E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +4.000H2O -4.000H+ +1.000Fe+3 = Fe(OH)4- + log_k -21.6000 +# delta_h 133.4707 +# -a_e 1.783479E+00 0.000000E+00 -6.971784E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +2.000SO4-2 +1.000Fe+3 = Fe(SO4)2- + log_k 5.3800 +# delta_h 19.2475 +# -a_e 8.752077E+00 0.000000E+00 -1.005385E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +2.000H2O -2.000H+ +2.000Fe+3 = Fe2(OH)2+4 + log_k -2.9500 +# delta_h 56.4862 +# -a_e 6.946133E+00 0.000000E+00 -2.950532E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +4.000H2O -4.000H+ +3.000Fe+3 = Fe3(OH)4+5 + log_k -6.3000 +# delta_h 59.8345 +# -a_e 4.182741E+00 0.000000E+00 -3.125429E+03 0.000000E+00 -0.000000E+00 + -gamma 9.00 0.00 + + +1.000Fe+2 +1.000Cl- = FeCl+ + log_k 0.1400 +# -a_e 1.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Cl- +1.000Fe+3 = FeCl+2 + log_k 1.4800 +# delta_h 23.4315 +# -a_e 5.585096E+00 0.000000E+00 -1.223934E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +2.000Cl- +1.000Fe+3 = FeCl2+ + log_k 2.1300 +# -a_e 2.130000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +3.000Cl- +1.000Fe+3 = FeCl3 + log_k 1.1300 +# -a_e 1.130000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Fe+2 +1.000HCO3- -1.000H+ = FeCO3 + log_k -5.9490 +# -a_e -5.949000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Fe+2 +1.000F- = FeF+ + log_k 1.0000 +# -a_e 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000F- +1.000Fe+3 = FeF+2 + log_k 6.2000 +# delta_h 11.2970 +# -a_e 8.179185E+00 0.000000E+00 -5.900939E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +2.000F- +1.000Fe+3 = FeF2+ + log_k 10.8000 +# delta_h 20.0840 +# -a_e 1.431863E+01 0.000000E+00 -1.049079E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +3.000F- +1.000Fe+3 = FeF3 + log_k 14.0000 +# delta_h 22.5950 +# -a_e 1.795854E+01 0.000000E+00 -1.180240E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Fe+2 +1.000HCO3- = FeHCO3+ + log_k 2.0000 +# -a_e 2.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Fe+2 +1.000H+ +1.000SO4-2 = FeHSO4+ + log_k 3.0680 +# -a_e 3.068000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000H+ +1.000SO4-2 +1.000Fe+3 = FeHSO4+2 + log_k 4.4680 +# -a_e 4.468000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Fe+2 +1.000H2O -1.000H+ = FeOH+ + log_k -9.5000 +# delta_h 55.2288 +# -a_e 1.758424E-01 0.000000E+00 -2.884852E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000H2O -1.000H+ +1.000Fe+3 = FeOH+2 + log_k -2.1900 +# delta_h 43.5147 +# -a_e 5.433584E+00 0.000000E+00 -2.272971E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000SO4-2 +1.000Fe+3 = FeSO4+ + log_k 4.0400 +# delta_h 16.3605 +# -a_e 6.906288E+00 0.000000E+00 -8.545836E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Fe+2 +1.000SO4-2 = FeSO4 + log_k 2.2500 +# delta_h 13.5143 +# -a_e 4.617649E+00 0.000000E+00 -7.059146E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000HAsO4-2 +1.000H+ = H2AsO4- + log_k 6.7645 +# delta_h -3.2200 +# -a_e 6.200347E+00 0.000000E+00 1.681953E+02 0.000000E+00 -0.000000E+00 + -gamma 4.50 0.00 + + +1.000SeO3-2 +2.000H+ = H2SeO3 + log_k 11.2000 +# delta_h 12.0900 +# -a_e 1.331811E+01 0.000000E+00 -6.315159E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000HAsO4-2 +2.000H+ = H3AsO4 + log_k 9.0273 +# delta_h 3.8400 +# -a_e 9.700054E+00 0.000000E+00 -2.005807E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000H+ +1.000F- = HF + log_k 3.1760 +# delta_h 13.3063 +# -a_e -2.033000E+00 1.264500E-02 4.290100E+02 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000H+ +2.000F- = HF2- + log_k 3.6201 +# delta_h 15.2000 +# -a_e -8.943484E+01 0.000000E+00 3.467009E+03 3.290711E+01 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000H2Se -1.000H+ = HSe- + log_k -3.8000 +# -a_e -3.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 3.50 0.00 + + +1.000SeO3-2 +1.000H+ = HSeO3- + log_k 8.4000 +# delta_h 5.0200 +# -a_e 9.279482E+00 0.000000E+00 -2.622175E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000H+ +1.000SO3-2 = HSO3- + log_k 7.2202 +# delta_h 120.9500 +# -a_e 2.841007E+01 0.000000E+00 -6.317771E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000H+ +1.000SO4-2 = HSO4- + log_k 1.9878 +# delta_h 16.1276 +# -a_e -5.688900E+01 6.473000E-03 2.307900E+03 1.988580E+01 0.000000E+00 + -gamma 4.00 0.00 + + +1.000K+ +1.000H2O -1.000H+ = KOH + log_k -14.4600 +# -a_e -1.446000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000K+ +1.000SO4-2 = KSO4- + log_k 0.8500 +# delta_h 9.4140 +# -a_e 2.499291E+00 0.000000E+00 -4.917362E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Li+ +1.000H2O -1.000H+ = LiOH + log_k -13.6400 +# -a_e -1.364000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Li+ +1.000SO4-2 = LiSO4- + log_k 0.6400 +# -a_e 6.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mg+2 -1.000H+ +1.000HCO3- = MgCO3 + log_k -7.3492 +# delta_h 26.2518 +# -a_e -1.068961E+02 -2.585849E-02 5.151790E+03 3.892561E+01 -5.637139E+05 +# -gamma 0.00 0.00 + + +1.000Mg+2 +1.000F- = MgF+ + log_k 1.8200 +# delta_h 13.3888 +# -a_e 4.165659E+00 0.000000E+00 -6.993582E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mg+2 +1.000HCO3- = MgHCO3+ + log_k 1.0682 +# delta_h 3.2881 +# -a_e -5.921500E+01 0.000000E+00 2.537455E+03 2.092298E+01 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mg+2 +1.000H2O -1.000H+ = MgOH+ + log_k -11.4400 +# -a_e -1.144000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mg+2 +1.000SO4-2 = MgSO4 + log_k 2.3700 +# delta_h 19.0372 +# -a_e 5.705234E+00 0.000000E+00 -9.943999E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Mn+2 +1.000Cl- = MnCl+ + log_k 0.6100 +# -a_e 6.100000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mn+2 +2.000Cl- = MnCl2 + log_k 0.2500 +# -a_e 2.500000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Mn+2 +3.000Cl- = MnCl3- + log_k -0.3100 +# -a_e -3.100000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mn+2 +1.000HCO3- -1.000H+ = MnCO3 + log_k -5.4290 +# -a_e -5.429000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Mn+2 +1.000F- = MnF+ + log_k 0.8400 +# -a_e 8.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mn+2 +1.000HCO3- = MnHCO3+ + log_k 1.9500 +# -a_e 1.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mn+2 +1.000H2O -1.000H+ = MnOH+ + log_k -10.5900 +# delta_h 60.2496 +# -a_e -3.453554E-02 0.000000E+00 -3.147112E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mn+2 +1.000SO4-2 = MnSO4 + log_k 2.2500 +# delta_h 14.1001 +# -a_e 4.720272E+00 0.000000E+00 -7.365116E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Na+ -1.000H+ +1.000HCO3- = NaCO3- + log_k -9.0590 +# delta_h 52.1800 +# -a_e 8.270610E-02 0.000000E+00 -2.725600E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Na+ +1.000F- = NaF + log_k -0.2400 +# -a_e -2.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Na+ +1.000HCO3- = NaHCO3 + log_k -0.2500 +# -a_e -2.500000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Na+ +1.000H2O -1.000H+ = NaOH + log_k -14.1800 +# -a_e -1.418000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Na+ +1.000SO4-2 = NaSO4- + log_k 0.7000 +# delta_h 4.6861 +# -a_e 1.520981E+00 0.000000E+00 -2.447754E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000NbO3- +2.000H+ +1.000H2O = Nb(OH)4+ + log_k 6.896 +# log_k entered manually, -a_e changed accordingly +# -a_e 6.896000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NbO3- +1.000H+ +2.000H2O = Nb(OH)5 + log_k 7.344 +# log_k entered manually, -a_e changed accordingly +# -a_e 7.344000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Pd+2 +1.000Cl- = PdCl+ + log_k 5.1000 +# -a_e 5.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +2.000Cl- = PdCl2 + log_k 8.3000 +# -a_e 8.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Pd+2 +3.000Cl- = PdCl3- + log_k 10.9000 +# -a_e 1.090000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +4.000Cl- = PdCl4-2 + log_k 11.7000 +# -a_e 1.170000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +1.000NH3 = PdNH3+2 + log_k 9.6000 +# -a_e 9.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 + log_k 18.5000 +# -a_e 1.850000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 + log_k 26.0000 +# -a_e 2.600000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 + log_k 32.8000 +# -a_e 3.280000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 -2.000H+ +2.000H2O = Pd(OH)2 + log_k -4.0000 +# -a_e -4.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Pd+2 -3.000H+ +3.000H2O = Pd(OH)3- + log_k -15.5000 +# -a_e -1.550000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000HSeO4- -1.000H+ = SeO4-2 + log_k -1.8000 +# delta_h -23.8000 +# -a_e -5.969655E+00 0.000000E+00 1.243183E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sr+2 -1.000H+ +1.000HCO3- = SrCO3 + log_k -7.5238 +# delta_h 36.7281 +# -a_e -1.089061E+02 -1.970249E-02 5.151790E+03 3.892561E+01 -5.637139E+05 +# -gamma 0.00 0.00 + + +1.000Sr+2 +1.000HCO3- = SrHCO3+ + log_k 1.1846 +# delta_h 25.3008 +# -a_e -3.248000E+00 1.486700E-02 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sr+2 +1.000H2O -1.000H+ = SrOH+ + log_k -13.2900 +# -a_e -1.329000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sr+2 +1.000SO4-2 = SrSO4 + log_k 2.2900 +# delta_h 8.7027 +# -a_e 3.814678E+00 0.000000E+00 -4.545828E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Am+3 +1.000H2O -1.000H+ = AmOH+2 + log_k -7.3000 +# -a_e -7.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +2.000H2O -2.000H+ = Am(OH)2+ + log_k -15.2000 +# -a_e -1.520000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +3.000H2O -3.000H+ = Am(OH)3 + log_k -25.7000 +# -a_e -2.570000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Am+3 +1.000F- = AmF+2 + log_k 3.4000 +# -a_e 3.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +2.000F- = AmF2+ + log_k 5.8000 +# -a_e 5.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +1.000Cl- = AmCl+2 + log_k 1.0500 +# -a_e 1.050000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +1.000SO4-2 = AmSO4+ + log_k 3.8500 +# -a_e 3.850000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +2.000SO4-2 = Am(SO4)2- + log_k 5.4000 +# -a_e 5.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +1.000NO3- = AmNO3+2 + log_k 1.3300 +# -a_e 1.330000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +1.000H2PO4- = AmH2PO4+2 + log_k 3.0000 +# -a_e 3.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +1.000CO3-2 = AmCO3+ + log_k 7.8000 +# -a_e 7.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +2.000CO3-2 = Am(CO3)2- + log_k 12.3000 +# -a_e 1.230000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 + log_k 15.2000 +# -a_e 1.520000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +1.000H2O -1.000H+ = EuOH+2 + log_k -7.6400 +# -a_e -7.640000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +2.000H2O -2.000H+ = Eu(OH)2+ + log_k -15.1000 +# -a_e -1.510000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +3.000H2O -3.000H+ = Eu(OH)3 + log_k -23.7000 +# -a_e -2.370000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Eu+3 +4.000H2O -4.000H+ = Eu(OH)4- + log_k -36.2000 +# -a_e -3.620000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +1.000CO3-2 = EuCO3+ + log_k 8.1000 +# -a_e 8.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- + log_k 12.1000 +# -a_e 1.210000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +1.000SO4-2 = EuSO4+ + log_k 3.9500 +# -a_e 3.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- + log_k 5.7000 +# -a_e 5.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +1.000F- = EuF+2 + log_k 3.8000 +# -a_e 3.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +2.000F- = EuF2+ + log_k 6.5000 +# -a_e 6.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +1.000Cl- = EuCl+2 + log_k 1.1000 +# -a_e 1.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +2.000Cl- = EuCl2+ + log_k 1.5000 +# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000H2O -1.000H+ = NiOH+ + log_k -9.5000 +# delta_h 50.0000 +# -a_e -7.402203E-01 0.000000E+00 -2.611728E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +2.000H2O -2.000H+ = Ni(OH)2 + log_k -18.0000 +# delta_h 85.7600 +# -a_e -2.975226E+00 0.000000E+00 -4.479636E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ni+2 +3.000H2O -3.000H+ = Ni(OH)3- + log_k -29.7000 +# delta_h 120.5900 +# -a_e -8.573163E+00 0.000000E+00 -6.298966E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +4.000H2O -4.000H+ = Ni(OH)4-2 + log_k -44.9000 +# -a_e -4.490000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +2.000Ni+2 +1.000H2O -1.000H+ = Ni2OH+3 + log_k -9.8000 +# delta_h 35.0000 +# -a_e -3.668154E+00 0.000000E+00 -1.828210E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +4.000Ni+2 +4.000H2O -4.000H+ = Ni4(OH)4+4 + log_k -27.9000 +# delta_h 170.0000 +# -a_e 1.883251E+00 0.000000E+00 -8.879876E+03 0.000000E+00 -0.000000E+00 + -gamma 5.00 0.00 + + +1.000Ni+2 +1.000F- = NiF+ + log_k 1.3000 +# -a_e 1.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000Cl- = NiCl+ + log_k 0.4000 +# -a_e 4.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +2.000Cl- = NiCl2 + log_k 0.9600 +# -a_e 9.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ni+2 +1.000HS- = NiHS+ + log_k 5.5000 +# -a_e 5.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000SO4-2 = NiSO4 + log_k 2.3100 +# delta_h 13.9750 +# -a_e 4.758358E+00 0.000000E+00 -7.299781E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ni+2 +2.000SO4-2 = Ni(SO4)2-2 + log_k 3.2000 +# -a_e 3.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000NO3- = NiNO3+ + log_k 0.4000 +# -a_e 4.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +2.000NO3- = Ni(NO3)2 + log_k -0.6000 +# -a_e -6.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ni+2 +1.000NH3 = NiNH3+2 + log_k 2.7000 +# -a_e 2.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 + log_k 4.9000 +# -a_e 4.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 + log_k 6.5000 +# -a_e 6.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 + log_k 7.6000 +# -a_e 7.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +5.000NH3 = Ni(NH3)5+2 + log_k 8.3000 +# -a_e 8.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +6.000NH3 = Ni(NH3)6+2 + log_k 8.2000 +# -a_e 8.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000H2PO4- = NiH2PO4+ + log_k 1.5440 +# -a_e 1.544000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000HPO4-2 = NiHPO4 + log_k 2.9340 +# -a_e 2.934000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ni+2 +1.000PO4-3 = NiPO4- + log_k 8.3740 +# -a_e 8.374000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +2.000HPO4-2 +1.000H+ -1.000H2O = NiHP2O7- + log_k 9.2580 +# -a_e 9.258000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +2.000HPO4-2 -1.000H2O = NiP2O7-2 + log_k 3.0880 +# delta_h 9.9170 +# -a_e 4.825415E+00 0.000000E+00 -5.180102E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000CO3-2 = NiCO3 + log_k 4.0000 +# -a_e 4.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 + log_k 6.0000 +# -a_e 6.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ni+2 +1.000HCO3- = NiHCO3+ + log_k 1.0000 +# -a_e 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Np+3 +1.000H2O -1.000H+ = NpOH+2 + log_k -6.8000 +# -a_e -6.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 5.00 0.00 + + +1.000Np+4 +1.000H2O -1.000H+ = NpOH+3 + log_k -0.2900 +# -a_e -2.900000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Np+4 +4.000H2O -4.000H+ = Np(OH)4 + log_k -9.8000 +# -a_e -9.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Np+4 +1.000F- = NpF+3 + log_k 8.9600 +# delta_h 1.5000 +# -a_e 9.222793E+00 0.000000E+00 -7.835185E+01 0.000000E+00 -0.000000E+00 + -gamma 6.00 0.00 + + +1.000Np+4 +2.000F- = NpF2+2 + log_k 15.7000 +# -a_e 1.570000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Np+4 +1.000Cl- = NpCl+3 + log_k 1.5000 +# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 6.00 0.00 + + +1.000Np+4 +1.000SO4-2 = NpSO4+2 + log_k 6.8500 +# delta_h 29.8000 +# -a_e 1.207083E+01 0.000000E+00 -1.556590E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Np+4 +2.000SO4-2 = Np(SO4)2 + log_k 11.0500 +# delta_h 55.4000 +# -a_e 2.075584E+01 0.000000E+00 -2.893795E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Np+4 +1.000NO3- = NpNO3+3 + log_k 1.9000 +# -a_e 1.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 6.00 0.00 + + +1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 + log_k 36.6900 +# -a_e 3.669000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 6.00 0.00 + + +1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 + log_k 35.6200 +# -a_e 3.562000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 9.00 0.00 + + +1.000NpO2+ +1.000H2O -1.000H+ = NpO2(OH) + log_k -11.3000 +# -a_e -1.130000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000NpO2+ +2.000H2O -2.000H+ = NpO2(OH)2- + log_k -23.6000 +# -a_e -2.360000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+ +1.000F- = NpO2F + log_k 1.2000 +# -a_e 1.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000NpO2+ +1.000SO4-2 = NpO2SO4- + log_k 0.4400 +# delta_h 23.2000 +# -a_e 4.504538E+00 0.000000E+00 -1.211842E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+ +1.000HPO4-2 = NpO2HPO4- + log_k 2.9500 +# -a_e 2.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+ +1.000CO3-2 = NpO2CO3- + log_k 4.9600 +# -a_e 4.960000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.5300 +# -a_e 6.530000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.5000 +# delta_h -13.3000 +# -a_e 3.169899E+00 0.000000E+00 6.947197E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+ +2.000CO3-2 +1.000H2O -1.000H+ = NpO2(CO3)2OH-4 + log_k -5.3000 +# -a_e -5.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +1.000H2O -1.000H+ = NpO2OH+ + log_k -5.1000 +# -a_e -5.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +3.000H2O -3.000H+ = NpO2(OH)3- + log_k -19.0000 +# -a_e -1.900000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +4.000H2O -4.000H+ = NpO2(OH)4-2 + log_k -33.0000 +# -a_e -3.300000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +2.000NpO2+2 +2.000H2O -2.000H+ = (NpO2)2(OH)2+2 + log_k -6.2700 +# -a_e -6.270000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +3.000NpO2+2 +5.000H2O -5.000H+ = (NpO2)3(OH)5+ + log_k -17.1200 +# -a_e -1.712000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 3.00 0.00 + + +1.000NpO2+2 +1.000F- = NpO2F+ + log_k 4.5700 +# -a_e 4.570000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +2.000F- = NpO2F2 + log_k 7.6000 +# -a_e 7.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000NpO2+2 +1.000Cl- = NpO2Cl+ + log_k 0.4000 +# -a_e 4.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +1.000SO4-2 = NpO2SO4 + log_k 3.2800 +# delta_h 16.7000 +# -a_e 6.205766E+00 0.000000E+00 -8.723173E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.7000 +# delta_h 26.0000 +# -a_e 9.255085E+00 0.000000E+00 -1.358099E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +1.000CO3-2 = NpO2CO3 + log_k 9.3200 +# -a_e 9.320000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.5200 +# -a_e 1.652000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.3700 +# delta_h -41.9000 +# -a_e 1.202930E+01 0.000000E+00 2.188628E+03 0.000000E+00 -0.000000E+00 + -gamma 3.00 0.00 + + +3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.8400 +# -a_e 4.984000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+3 +1.000H2O -1.000H+ = PuOH+2 + log_k -6.9000 +# -a_e -6.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+3 +1.000Cl- = PuCl+2 + log_k 1.2000 +# -a_e 1.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+3 +1.000SO4-2 = PuSO4+ + log_k 3.9000 +# delta_h 17.2000 +# -a_e 6.913364E+00 0.000000E+00 -8.984345E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- + log_k 5.7000 +# delta_h 12.0000 +# -a_e 7.802347E+00 0.000000E+00 -6.268148E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +1.000H2O -1.000H+ = PuOH+3 + log_k -0.7800 +# delta_h 36.0000 +# -a_e 5.527041E+00 0.000000E+00 -1.880444E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +4.000H2O -4.000H+ = Pu(OH)4 + log_k -8.4000 +# -a_e -8.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Pu+4 +1.000F- = PuF+3 + log_k 8.8400 +# delta_h 9.1000 +# -a_e 1.043428E+01 0.000000E+00 -4.753346E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +2.000F- = PuF2+2 + log_k 15.7000 +# delta_h 11.0000 +# -a_e 1.762715E+01 0.000000E+00 -5.745802E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +1.000Cl- = PuCl+3 + log_k 1.8000 +# -a_e 1.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +1.000SO4-2 = PuSO4+2 + log_k 6.8900 +# -a_e 6.890000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 + log_k 11.1400 +# -a_e 1.114000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Pu+4 +1.000NO3- = PuNO3+3 + log_k 1.9500 +# -a_e 1.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +1.000H3PO4 = PuH3PO4+4 + log_k 2.4000 +# -a_e 2.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 + log_k 35.9000 +# -a_e 3.590000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 + log_k 34.5000 +# -a_e 3.450000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 6.00 0.00 + + +1.000PuO2+ +1.000H2O -1.000H+ = PuO2OH + log_k -9.7300 +# -a_e -9.730000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000PuO2+ +1.000CO3-2 = PuO2CO3- + log_k 5.1200 +# -a_e 5.120000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.0000 +# delta_h -19.1100 +# -a_e 1.652012E+00 0.000000E+00 9.982026E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +1.000H2O -1.000H+ = PuO2OH+ + log_k -5.5000 +# delta_h 28.0000 +# -a_e -5.945234E-01 0.000000E+00 -1.462568E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +2.000H2O -2.000H+ = PuO2(OH)2 + log_k -13.2000 +# -a_e -1.320000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +2.000PuO2+2 +2.000H2O -2.000H+ = (PuO2)2(OH)2+2 + log_k -7.5000 +# -a_e -7.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +1.000F- = PuO2F+ + log_k 4.5600 +# -a_e 4.560000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +2.000F- = PuO2F2 + log_k 7.2500 +# -a_e 7.250000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000PuO2+2 +1.000Cl- = PuO2Cl+ + log_k 0.7000 +# -a_e 7.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +2.000Cl- = PuO2Cl2 + log_k -0.6000 +# -a_e -6.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000PuO2+2 +1.000SO4-2 = PuO2SO4 + log_k 3.3800 +# delta_h 16.1000 +# -a_e 6.200649E+00 0.000000E+00 -8.409765E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.4000 +# delta_h 43.0000 +# -a_e 1.193341E+01 0.000000E+00 -2.246086E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +1.000CO3-2 = PuO2CO3 + log_k 9.3000 +# -a_e 9.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.6000 +# delta_h -27.0000 +# -a_e 9.869719E+00 0.000000E+00 1.410333E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 + log_k 17.7000 +# delta_h -38.6000 +# -a_e 1.093745E+01 0.000000E+00 2.016254E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ra+2 +1.000OH- = RaOH+ + log_k 0.5000 +# delta_h 4.6000 +# -a_e 1.305900E+00 0.000000E+00 -2.402790E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ra+2 +1.000Cl- = RaCl+ + log_k -0.1000 +# delta_h 2.1000 +# -a_e 2.679107E-01 0.000000E+00 -1.096926E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ra+2 +1.000CO3-2 = RaCO3 + log_k 2.5000 +# delta_h 4.4800 +# -a_e 3.284876E+00 0.000000E+00 -2.340109E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ra+2 +1.000SO4-2 = RaSO4 + log_k 2.7500 +# delta_h 5.4000 +# -a_e 3.696056E+00 0.000000E+00 -2.820667E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2 + log_k 4.0000 +# -a_e 4.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.50 0.00 + + +1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+ + log_k 2.5000 +# -a_e 2.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000TcO(OH)2 +1.000H2O -1.000H+ = TcO(OH)3- + log_k -10.9000 +# -a_e -1.090000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000TcO(OH)2 +1.000CO3-2 +2.000H+ -1.000H2O = TcCO3(OH)2 + log_k 19.3000 +# -a_e 1.930000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = TcCO3(OH)3- + log_k 11.0000 +# -a_e 1.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +1.000H2O -1.000H+ = UO2OH+ + log_k -5.2000 +# -a_e -5.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +2.000H2O -2.000H+ = UO2(OH)2 + log_k -12.0000 +# -a_e -1.200000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +3.000H2O -3.000H+ = UO2(OH)3- + log_k -19.2000 +# -a_e -1.920000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +4.000H2O -4.000H+ = UO2(OH)4-2 + log_k -33.0000 +# -a_e -3.300000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +2.000UO2+2 +1.000H2O -1.000H+ = (UO2)2OH+3 + log_k -2.7000 +# -a_e -2.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +2.000UO2+2 +2.000H2O -2.000H+ = (UO2)2(OH)2+2 + log_k -5.6200 +# -a_e -5.620000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +3.000UO2+2 +4.000H2O -4.000H+ = (UO2)3(OH)4+2 + log_k -11.9000 +# -a_e -1.190000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +3.000UO2+2 +5.000H2O -5.000H+ = (UO2)3(OH)5+ + log_k -15.5500 +# -a_e -1.555000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +3.000UO2+2 +7.000H2O -7.000H+ = (UO2)3(OH)7- + log_k -31.0000 +# -a_e -3.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +4.000UO2+2 +7.000H2O -7.000H+ = (UO2)4(OH)7+ + log_k -21.9000 +# -a_e -2.190000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +1.000H2O -1.000H+ = UOH+3 + log_k -0.5400 +# delta_h 46.9100 +# -a_e 7.678481E+00 0.000000E+00 -2.450324E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +4.000H2O -4.000H+ = U(OH)4 + log_k -9.0000 +# -a_e -9.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +1.000F- = UO2F+ + log_k 5.0900 +# delta_h 1.7000 +# -a_e 5.387833E+00 0.000000E+00 -8.879876E+01 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +2.000F- = UO2F2 + log_k 8.6200 +# delta_h 2.1000 +# -a_e 8.987911E+00 0.000000E+00 -1.096926E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +3.000F- = UO2F3- + log_k 10.9000 +# delta_h 2.3500 +# -a_e 1.131171E+01 0.000000E+00 -1.227512E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +4.000F- = UO2F4-2 + log_k 11.7000 +# delta_h 0.2900 +# -a_e 1.175081E+01 0.000000E+00 -1.514802E+01 0.000000E+00 -0.000000E+00 + -gamma 6.00 0.00 + + +1.000U+4 +1.000F- = UF+3 + log_k 9.2800 +# delta_h -5.6000 +# -a_e 8.298905E+00 0.000000E+00 2.925136E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +2.000F- = UF2+2 + log_k 16.2300 +# delta_h -3.5000 +# -a_e 1.561682E+01 0.000000E+00 1.828210E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +3.000F- = UF3+ + log_k 21.6000 +# delta_h 0.5000 +# -a_e 2.168760E+01 0.000000E+00 -2.611728E+01 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +4.000F- = UF4 + log_k 25.6000 +# delta_h -4.2060 +# -a_e 2.486365E+01 0.000000E+00 2.196986E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000U+4 +5.000F- = UF5- + log_k 27.0100 +# -a_e 2.701000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +6.000F- = UF6-2 + log_k 29.0800 +# -a_e 2.908000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +1.000Cl- = UO2Cl+ + log_k 0.1700 +# delta_h 8.0000 +# -a_e 1.571565E+00 0.000000E+00 -4.178765E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +2.000Cl- = UO2Cl2 + log_k -1.1000 +# delta_h 15.0000 +# -a_e 1.527934E+00 0.000000E+00 -7.835185E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000U+4 +1.000Cl- = UCl+3 + log_k 1.7200 +# delta_h -19.0000 +# -a_e -1.608716E+00 0.000000E+00 9.924568E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +1.000SO4-2 = UO2SO4 + log_k 3.1500 +# delta_h 19.5000 +# -a_e 6.566314E+00 0.000000E+00 -1.018574E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 + log_k 4.1400 +# delta_h 35.1000 +# -a_e 1.028937E+01 0.000000E+00 -1.833433E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +1.000SO4-2 = USO4+2 + log_k 6.5800 +# delta_h 8.0000 +# -a_e 7.981565E+00 0.000000E+00 -4.178765E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +2.000SO4-2 = U(SO4)2 + log_k 10.5100 +# delta_h 32.7000 +# -a_e 1.623890E+01 0.000000E+00 -1.708070E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +1.000NO3- = UO2NO3+ + log_k 0.3000 +# -a_e 3.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +1.000NO3- = UNO3+3 + log_k 1.4700 +# -a_e 1.470000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +2.000NO3- = U(NO3)2+2 + log_k 2.3000 +# -a_e 2.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +1.000PO4-3 = UO2PO4- + log_k 13.2300 +# -a_e 1.323000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +1.000HPO4-2 = UO2HPO4 + log_k 7.2400 +# -a_e 7.240000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +1.000H3PO4 -1.000H+ = UO2H2PO4+ + log_k 1.1200 +# -a_e 1.120000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +1.000H3PO4 = UO2H3PO4+2 + log_k 0.7600 +# -a_e 7.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +2.000H3PO4 -2.000H+ = UO2(H2PO4)2 + log_k 0.6400 +# -a_e 6.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +1.000CO3-2 = UO2CO3 + log_k 9.6700 +# delta_h 5.0000 +# -a_e 1.054598E+01 0.000000E+00 -2.611728E+02 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 + log_k 16.9400 +# delta_h 18.5000 +# -a_e 2.018112E+01 0.000000E+00 -9.663395E+02 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 + log_k 21.6000 +# delta_h -39.2000 +# -a_e 1.473233E+01 0.000000E+00 2.047595E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54.0000 +# delta_h -62.7000 +# -a_e 4.301524E+01 0.000000E+00 3.275107E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +2.000UO2+2 +3.000H2O -3.000H+ +1.000CO3-2 = (UO2)2CO3(OH)3- + log_k -0.8600 +# -a_e -8.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +4.000CO3-2 = U(CO3)4-4 + log_k 35.2200 +# -a_e 3.522000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000U+4 +5.000CO3-2 = U(CO3)5-6 + log_k 34.1000 +# delta_h -20.0000 +# -a_e 3.059609E+01 0.000000E+00 1.044691E+03 0.000000E+00 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +1.000H2O -1.000H+ = ThOH+3 + log_k -2.4000 +# -a_e -2.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +4.000H2O -4.000H+ = Th(OH)4 + log_k -18.4000 +# -a_e -1.840000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Th+4 +1.000F- = ThF+3 + log_k 8.0000 +# -a_e 8.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +2.000F- = ThF2+2 + log_k 14.2000 +# -a_e 1.420000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +3.000F- = ThF3+ + log_k 18.9000 +# -a_e 1.890000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +4.000F- = ThF4 + log_k 22.3000 +# -a_e 2.230000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 + log_k 29.8000 +# -a_e 2.980000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +1.000CO3-2 -3.000H+ +3.000H2O = ThCO3(OH)3- + log_k -3.1000 +# -a_e -3.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +1.000HPO4-2 = ThHPO4+2 + log_k 13.0000 +# -a_e 1.300000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +1.000SO4-2 = ThSO4+2 + log_k 7.6000 +# -a_e 7.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Th+4 +2.000SO4-2 = Th(SO4)2 + log_k 11.6000 +# -a_e 1.160000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 + log_k 12.4000 +# -a_e 1.240000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = (UO2)2PuO2(CO3)6-6 + log_k 52.7000 +# -a_e 5.270000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 6.00 0.00 + + +2.000NpO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (NpO2)2CO3(OH)3- + log_k -2.8700 +# -a_e -2.870000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2NpO2(CO3)6-6 + log_k 53.5900 +# -a_e 5.359000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 6.00 0.00 + + +1.000UO2+2 +2.000H3PO4 -1.000H+ = UO2H2PO4H3PO4+ + log_k 1.6500 +# -a_e 1.650000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 + log_k 7.4100 +# -a_e 7.410000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +1.000H2O -1.000H+ = ZrOH+3 + log_k 0.3000 +# -a_e 3.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +4.000H2O -4.000H+ = Zr(OH)4 + log_k -9.7000 +# -a_e -9.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Zr+4 +5.000H2O -5.000H+ = Zr(OH)5- + log_k -16.0000 +# -a_e -1.600000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +2.000F- = ZrF2+2 + log_k 18.5000 +# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +3.000F- = ZrF3+ + log_k 24.7000 +# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +4.000F- = ZrF4 + log_k 30.1000 +# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Zr+4 +1.000SO4-2 = ZrSO4+2 + log_k 7.0000 +# -a_e 7.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +6.000F- = ZrF6-2 + log_k 38.4000 +# -a_e 3.840000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +1.000F- = ZrF+3 + log_k 10.2000 +# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +5.000F- = ZrF5- + log_k 34.7000 +# -a_e 3.470000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Zr+4 +1.000Cl- = ZrCl+3 + log_k 1.5000 +# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sn+2 +1.000H2O -1.000H+ = SnOH+ + log_k -3.8000 +# -a_e -3.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sn+2 +3.000H2O -3.000H+ = Sn(OH)3- + log_k -17.5000 +# -a_e -1.750000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +3.000Sn+2 +4.000H2O -4.000H+ = Sn3(OH)4+2 + log_k -5.6000 +# -a_e -5.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sn+2 +1.000Cl- = SnCl+ + log_k 1.7000 +# -a_e 1.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sn+2 +3.000Cl- = SnCl3- + log_k 2.1000 +# -a_e 2.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Sn+2 +1.000F- = SnF+ + log_k 5.0000 +# -a_e 5.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000HS- -1.000H+ = S-2 + log_k -19.0000 +# -a_e -1.900000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 5.00 0.00 + + +1.000Sn+2 +2.000H2O -2.000H+ = Sn(OH)2 + log_k -7.7000 +# -a_e -7.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Ni+2 +2.000HS- = Ni(HS)2 + log_k 11.1000 +# -a_e 1.110000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000HS- +1.000H+ = H2S + log_k 6.9900 +# delta_h -22.3000 +# -a_e 3.083138E+00 0.000000E+00 1.164831E+03 0.000000E+00 -0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Sn+2 +1.000SO4-2 = SnSO4 + log_k 2.6000 +# -a_e 2.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Sn+2 +1.000H2O +1.000Cl- -1.000H+ = SnOHCl + log_k -3.1000 +# -a_e -3.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Sn+2 +2.000Cl- = SnCl2 + log_k 2.3600 +# -a_e 2.360000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Tn(OH)4 +1.000H2O -1.000H+ = Tn(OH)5- + log_k -8.0000 +# -a_e -8.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Tn(OH)4 +2.000H2O -2.000H+ = Tn(OH)6-2 + log_k -18.4000 +# -a_e -1.840000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +3.000Cl- +1.000H2O -1.000H+ = PdCl3OH-2 + log_k 2.5000 +# -a_e 2.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Pd+2 +2.000Cl- +2.000H2O -2.000H+ = PdCl2(OH)2-2 + log_k -7.0000 +# -a_e -7.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +2.000SO4-2 = Al(SO4)2- + log_k 5.9000 +# -a_e 5.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +3.000UO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (UO2)3O(OH)2HCO3+ + log_k 0.6600 +# -a_e 6.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +1.000HPO4-2 = NpO2HPO4 + log_k 6.2000 +# -a_e 6.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000NpO2+2 +1.000H2PO4- = NpO2H2PO4+ + log_k 3.3200 +# -a_e 3.320000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000NpO2+2 +2.000HPO4-2 = NpO2(HPO4)2-2 + log_k 9.5000 +# -a_e 9.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ca+2 +1.000SiO(OH)3- = CaSiO(OH)3+ + log_k 1.2000 +# -a_e 1.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Ca+2 +1.000SiO2(OH)2-2 = CaSiO2(OH)2 + log_k 4.6000 +# -a_e 4.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Mg+2 +1.000SiO(OH)3- = MgSiO(OH)3+ + log_k 1.5000 +# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Mg+2 +1.000SiO2(OH)2-2 = MgSiO2(OH)2 + log_k 5.7000 +# -a_e 5.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 +# -gamma 0.00 0.00 + + +1.000Al+3 +1.000SiO(OH)3- = AlSiO(OH)3+2 + log_k 7.4000 +# -a_e 7.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Fe+3 +1.000SiO(OH)3- = FeSiO(OH)3+2 + log_k 9.7000 +# -a_e 9.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +1.000SiO(OH)3- = EuSiO(OH)3+2 + log_k 7.9000 +# -a_e 7.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Eu+3 +2.000SiO(OH)3- = Eu(SiO(OH)3)2+ + log_k 12.8000 +# -a_e 1.280000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Am+3 +1.000SiO(OH)3- = AmSiO(OH)3+2 + log_k 8.1000 +# -a_e 8.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al+3 +1.000H2O -1.000H+ = AlOH+2 + log_k -4.9573 +# delta_h 49.7980 +# -a_e -4.073126E+01 0.000000E+00 -6.202912E+02 1.529820E+01 -0.000000E+00 + -gamma 4.00 0.00 + + +1.000Al(OH)4- +1.000Si(OH)4 -1.000H2O = Al(OH)6SiO- + log_k 3.6000 +# -a_e 3.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +1.000I- +1.000I2 = I3- + log_k 2.8700 +# -a_e 2.870000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + -gamma 4.00 0.00 + + +PHASES + +# PMATCH MINERALS + +Anhydrite +CaSO4 = +1.000Ca+2 +1.000SO4-2 + log_k -4.3575 +# delta_h -7.1558 +# -a_e 1.975200E+02 -0.000000E+00 -8.668800E+03 -6.983500E+01 -0.000000E+00 + +Aragonite +CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- + log_k 1.9928 +# delta_h -25.7343 +# -a_e -6.409020E+01 -4.546451E-02 -2.248497E+03 3.266939E+01 5.637139E+05 + +As(cr) +As = +1.000HAsO4-2 +7.000H+ +5.000e- -4.000H2O + log_k -40.9902 +# delta_h 236.9800 +# -a_e 5.276891E-01 -0.000000E+00 -1.237855E+04 -0.000000E+00 0.000000E+00 + +Barite +BaSO4 = +1.000Ba+2 +1.000SO4-2 + log_k -9.9704 +# delta_h 26.5742 +# -a_e 1.360350E+02 -0.000000E+00 -7.680410E+03 -4.859500E+01 -0.000000E+00 + +Brucite +Mg(OH)2 = +1.000Mg+2 +2.000H2O -2.000H+ + log_k 16.8400 +# delta_h -113.3864 +# -a_e -3.024798E+00 -0.000000E+00 5.922689E+03 -0.000000E+00 0.000000E+00 + +Calcite +CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- + log_k 1.8490 +# delta_h -24.5095 +# -a_e -6.401940E+01 -4.546451E-02 -2.312471E+03 3.266939E+01 5.637139E+05 + +Celestite +SrSO4 = +1.000Sr+2 +1.000SO4-2 + log_k -6.6319 +# delta_h -4.3389 +# -a_e -1.480596E+04 -2.466092E+00 7.569685E+05 5.436359E+03 -4.055360E+07 + +Dolomite(dis) +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- + log_k 4.1180 +# delta_h -76.2020 +# -a_e -9.232255E+00 -0.000000E+00 3.980378E+03 -0.000000E+00 0.000000E+00 + +Dolomite(ord) +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- + log_k 3.5680 +# delta_h -69.2820 +# -a_e -8.569901E+00 -0.000000E+00 3.618915E+03 -0.000000E+00 0.000000E+00 + +Fe(cr) +Fe = +1.000Fe+2 +2.000e- + log_k 13.8229 +# delta_h -89.1000 +# -a_e -1.786995E+00 -0.000000E+00 4.654100E+03 -0.000000E+00 0.000000E+00 + +Fluorite +CaF2 = +1.000Ca+2 +2.000F- + log_k -10.5997 +# delta_h 19.6419 +# -a_e 6.634800E+01 -0.000000E+00 -4.298200E+03 -2.527100E+01 -0.000000E+00 + +Goethite +FeOOH = +2.000H2O -3.000H+ +1.000Fe+3 + log_k -1.0000 +# -a_e -1.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Graphite +C = +1.000HCO3- +5.000H+ +4.000e- -3.000H2O + log_k -21.8197 +# delta_h 167.2750 +# -a_e -2.081775E+02 -4.106888E-02 4.606129E+03 7.863525E+01 -1.015550E+06 + +Gypsum +CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O + log_k -4.5809 +# delta_h -0.4543 +# -a_e 6.824010E+01 -0.000000E+00 -3.221510E+03 -2.506270E+01 -0.000000E+00 + +Hausmannite +Mn3O4 = +3.000Mn+2 +4.000H2O -8.000H+ -2.000e- + log_k 61.0300 +# delta_h -421.0778 +# -a_e -1.274097E+01 -0.000000E+00 2.199481E+04 -0.000000E+00 0.000000E+00 + +Manganite +MnOOH = +1.000Mn+2 +2.000H2O -3.000H+ -1.000e- + log_k 25.3400 +# -a_e 2.534000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Melanterite +FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O + log_k -2.2093 +# delta_h 20.5364 +# -a_e 1.447000E+00 -4.153000E-03 -0.000000E+00 -0.000000E+00 -2.149490E+05 + +Mo(cr) +Mo = +1.000MoO4-2 +8.000H+ +6.000e- -4.000H2O + log_k -19.6675 +# delta_h 145.4200 +# -a_e 5.809486E+00 -0.000000E+00 -7.595951E+03 -0.000000E+00 0.000000E+00 + +Tugarinovite +MoO2 = +1.000MoO4-2 +4.000H+ +2.000e- -2.000H2O + log_k -29.9567 +# delta_h 162.7000 +# -a_e -1.452371E+00 -0.000000E+00 -8.498564E+03 -0.000000E+00 0.000000E+00 + +Molybdite +MoO3 = +1.000MoO4-2 +2.000H+ -1.000H2O + log_k -12.0552 +# delta_h 33.0200 +# -a_e -6.270250E+00 -0.000000E+00 -1.724785E+03 -0.000000E+00 0.000000E+00 + +Nb2O5(cr) +Nb2O5 = +2.000NbO3- +2.000H+ -1.000H2O + log_k -24.3417 +# -a_e -2.434168E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NbO2(cr) +NbO2 = +1.000NbO3- +2.000H+ +1.000e- -1.000H2O + log_k -7.9784 +# -a_e -7.978407E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Portlandite +Ca(OH)2 = +1.000Ca+2 +2.000H2O -2.000H+ + log_k 22.8000 +# delta_h -129.7040 +# -a_e 7.643067E-02 -0.000000E+00 6.775032E+03 -0.000000E+00 0.000000E+00 + +Pyrochroite +Mn(OH)2 = +1.000Mn+2 +2.000H2O -2.000H+ + log_k 15.2000 +# -a_e 1.520000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Pyrolusite +MnO2 = +1.000Mn+2 +2.000H2O -4.000H+ -2.000e- + log_k 41.3800 +# delta_h -272.4202 +# -a_e -6.346826E+00 -0.000000E+00 1.422975E+04 -0.000000E+00 0.000000E+00 + +Rhodochrosite +MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ + log_k -0.8011 +# delta_h -20.8838 +# -a_e 9.570888E+01 3.252849E-02 -4.839264E+03 -3.892561E+01 5.637139E+05 + +Rhodochrosite(syn) +MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ + log_k -0.0611 +# delta_h -14.9007 +# -a_e 9.749710E+01 3.252849E-02 -5.151790E+03 -3.892561E+01 5.637139E+05 + +Siderite +FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ + log_k -0.5612 +# delta_h -25.2770 +# -a_e 9.517921E+01 3.252849E-02 -4.609790E+03 -3.892561E+01 5.637139E+05 + +FeCO3(pr) +FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ + log_k -0.1211 +# delta_h -14.9007 +# -a_e 9.743710E+01 3.252849E-02 -5.151790E+03 -3.892561E+01 5.637139E+05 + +Strontianite +SrCO3 = +1.000Sr+2 -1.000H+ +1.000HCO3- + log_k 1.0583 +# delta_h -16.5756 +# -a_e 2.629176E+02 3.252849E-02 -1.239138E+04 -9.551199E+01 5.637139E+05 + +Witherite +BaCO3 = +1.000Ba+2 -1.000H+ +1.000HCO3- + log_k 1.7672 +# delta_h -11.9609 +# -a_e 7.155291E+02 1.536265E-01 -2.516304E+04 -2.754204E+02 5.637139E+05 + +Hematite +Fe2O3 = +3.000H2O -6.000H+ +2.000Fe+3 + log_k 1.1200 +# -a_e 1.120000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Pyrite +FeS2 = +1.000Fe+2 +2.000HS- -2.000H+ -2.000e- + log_k -18.5000 +# -a_e -1.850000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Troilite +FeS = +1.000Fe+2 +1.000HS- -1.000H+ + log_k -5.3100 +# -a_e -5.310000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Magnesite +MgCO3 = +1.000Mg+2 -1.000H+ +1.000HCO3- + log_k 2.0410 +# -a_e 2.041000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Am(OH)3(cr) +Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ + log_k 15.2000 +# -a_e 1.520000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Am(OH)3(am) +Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ + log_k 17.0000 +# -a_e 1.700000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +AmCO3OH(cr) +AmCO3OH = +1.000Am+3 +1.000CO3-2 +1.000OH- + log_k -21.2000 +# -a_e -2.120000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Am(CO3)1.5(cr) +Am(CO3)1.5 = +1.000Am+3 +1.500CO3-2 + log_k -16.7000 +# -a_e -1.670000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Eu(OH)3(cr) +Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ + log_k 14.9000 +# delta_h -124.3900 +# -a_e -6.892580E+00 -0.000000E+00 6.497458E+03 -0.000000E+00 0.000000E+00 + +Eu(OH)3(am) +Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ + log_k 17.6000 +# -a_e 1.760000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Eu2(CO3)3(cr) +Eu2(CO3)3 = +2.000Eu+3 +3.000CO3-2 + log_k -35.0000 +# -a_e -3.500000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +EuOHCO3(cr) +EuOHCO3 = +1.000Eu+3 +1.000OH- +1.000CO3-2 + log_k -21.7000 +# -a_e -2.170000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +EuF3(cr) +EuF3 = +1.000Eu+3 +3.000F- + log_k -17.4000 +# -a_e -1.740000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Theophrastite +Ni(OH)2 = +1.000Ni+2 +2.000H2O -2.000H+ + log_k 10.5000 +# -a_e 1.050000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NiCO3(cr) +NiCO3 = +1.000Ni+2 +1.000CO3-2 + log_k -11.2000 +# -a_e -1.120000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NpO2(am,hyd) +NpO2 = +1.000Np+4 +2.000H2O -4.000H+ + log_k 1.5000 +# -a_e 1.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NpO2OH(am,fr) +NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ + log_k 5.3000 +# delta_h -41.1000 +# -a_e -1.900539E+00 -0.000000E+00 2.146841E+03 -0.000000E+00 0.000000E+00 + +NpO2CO3(s) +NpO2CO3 = +1.000NpO2+2 +1.000CO3-2 + log_k -14.6000 +# -a_e -1.460000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Pu(OH)3(cr) +Pu(OH)3 = +1.000Pu+3 +3.000H2O -3.000H+ + log_k 15.8000 +# -a_e 1.580000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = +1.000Pu+4 +2.000HPO4-2 + log_k -30.4500 +# -a_e -3.045000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +PuO2OH(am) +PuO2OH = +1.000PuO2+ +1.000H2O -1.000H+ + log_k 5.0000 +# -a_e 5.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +RaCO3(cr) +RaCO3 = +1.000Ra+2 +1.000CO3-2 + log_k -8.3000 +# delta_h 11.7000 +# -a_e -6.250212E+00 -0.000000E+00 -6.111444E+02 -0.000000E+00 0.000000E+00 + +RaSO4(cr) +RaSO4 = +1.000Ra+2 +1.000SO4-2 + log_k -10.2600 +# delta_h 39.3000 +# -a_e -3.374813E+00 -0.000000E+00 -2.052818E+03 -0.000000E+00 0.000000E+00 + +TcO2:1.6H2O(s) +TcO2:1.6(H2O) = +1.000TcO(OH)2 +0.600H2O + log_k -8.4000 +# -a_e -8.400000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +UO2(s) +UO2 = +1.000U+4 +2.000H2O -4.000H+ + log_k -0.0000 +# -a_e -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Schoepite +UO3:2H2O = +1.000UO2+2 +3.000H2O -2.000H+ + log_k 5.9600 +# -a_e 5.960000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +UF4:2.5H2O(cr) +UF4:2.5H2O = +1.000U+4 +4.000F- +2.500H2O + log_k -29.3800 +# -a_e -2.938000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +U(OH)2SO4(cr) +U(OH)2SO4 = +1.000U+4 +1.000SO4-2 +2.000H2O -2.000H+ + log_k -3.1700 +# -a_e -3.170000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Rutherfordine +UO2CO3 = +1.000UO2+2 +1.000CO3-2 + log_k -14.4900 +# -a_e -1.449000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NpO2OH(am,ag) +NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ + log_k 4.7000 +# delta_h -41.1000 +# -a_e -2.500539E+00 -0.000000E+00 2.146841E+03 -0.000000E+00 0.000000E+00 + +PuO2(hyd,ag) +PuO2 = +1.000Pu+4 +2.000H2O -4.000H+ + log_k -2.0000 +# -a_e -2.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +ThO2(s) +ThO2 = +1.000Th+4 +2.000H2O -4.000H+ + log_k 9.9000 +# -a_e 9.900000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +ThF4(cr) +ThF4 = +1.000Th+4 +4.000F- + log_k -30.2000 +# -a_e -3.020000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +PuO2(OH)2:H2O(cr) +PuO2(OH)2:H2O = +1.000PuO2+2 +3.000H2O -2.000H+ + log_k 5.5000 +# -a_e 5.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +PuO2CO3(s) +PuO2CO3 = +1.000PuO2+2 +1.000CO3-2 + log_k -14.2000 +# -a_e -1.420000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NaNpO2CO3:3.5H2O(s,fr) +NaNpO2CO3:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O + log_k -11.1600 +# -a_e -1.116000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NaNpO2CO3(s,ag) +NaNpO2CO3 = +1.000Na+ +1.000NpO2+ +1.000CO3-2 + log_k -11.6600 +# -a_e -1.166000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Na3NpO2(CO3)2(s) +Na3NpO2(CO3)2 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 + log_k -14.7000 +# -a_e -1.470000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +NpO3:H2O(cr) +NpO3H2O = +1.000NpO2+2 +2.000H2O -2.000H+ + log_k 5.4700 +# -a_e 5.470000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.4000 +# -a_e -2.640000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +(NH4)4NpO2(CO3)3(s) +(NH4)4NpO2(CO3)3 = +4.000NH4+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.8100 +# -a_e -2.681000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Chernikovite +UO2HPO4:4H2O = +1.000UO2+2 +1.000H3PO4 +4.000H2O -2.000H+ + log_k -2.5000 +# -a_e -2.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +USiO4(s) +USiO4 = +1.000U+4 +1.000Si(OH)4 -4.000H+ + log_k -2.988 +# log_k entered manually, -a_e changed accordingly +# -a_e -2.988000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Sn(cr) +Sn = +1.000Sn+2 +2.000e- + log_k 4.6300 +# delta_h -7.7000 +# -a_e 3.281413E+00 -0.000000E+00 4.022062E+02 -0.000000E+00 0.000000E+00 + +SnO(s) +SnO = +1.000Sn+2 +1.000H2O -2.000H+ + log_k 2.5000 +# -a_e 2.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +SnS(pr) +SnS = +1.000Sn+2 +1.000HS- -1.000H+ + log_k -14.7000 +# -a_e -1.470000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +S(rhomb) +S = +1.000HS- -1.000H+ -2.000e- + log_k -2.1440 +# delta_h -16.3000 +# -a_e -5.000608E+00 -0.000000E+00 8.514234E+02 -0.000000E+00 0.000000E+00 + +Cassiterite +TnO2 = +1.000Tn(OH)4 -2.000H2O + log_k -8.0000 +# -a_e -8.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +SnO2(am) +TnO2 = +1.000Tn(OH)4 -2.000H2O + log_k -7.3000 +# -a_e -7.300000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +CaSn(OH)6(s) +CaTn(OH)6 = +1.000Tn(OH)4 +2.000H2O +1.000Ca+2 -2.000H+ + log_k 8.7000 +# -a_e 8.700000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Baddeleyite +ZrO2 = +1.000Zr+4 +2.000H2O -4.000H+ + log_k -1.9000 +# -a_e -1.900000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Fe(OH)3(am) +Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 + log_k 5.0000 +# -a_e 5.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Fe(OH)3(mic) +Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 + log_k 3.0000 +# -a_e 3.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Pd(cr) +Pd = +1.000Pd+2 +2.000e- + log_k -30.8000 +# delta_h 177.2000 +# -a_e 2.452738E-01 -0.000000E+00 -9.255965E+03 -0.000000E+00 0.000000E+00 + +Pd(OH)2(s) +Pd(OH)2 = +1.000Pd+2 -2.000H+ +2.000H2O + log_k -3.3000 +# -a_e -3.300000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Magnetite +Fe3O4 = +1.000Fe+2 +4.000H2O -8.000H+ +2.000Fe+3 + log_k 10.0200 +# -a_e 1.002000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +PuPO4(s,hyd) +PuPO4 = +1.000Pu+3 +1.000PO4-3 + log_k -24.6000 +# -a_e -2.460000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Quartz +SiO2 = +1.000Si(OH)4 -2.000H2O + log_k -3.7460 +# delta_h 20.6370 +# -a_e -1.325045E+01 -0.000000E+00 -4.939341E+02 4.510415E+00 0.000000E+00 + +SiO2(am) +SiO2 = +1.000Si(OH)4 -2.000H2O + log_k -2.7140 +# delta_h 14.5940 +# -a_e -1.571955E-01 -0.000000E+00 -7.623113E+02 -0.000000E+00 0.000000E+00 + +Kaolinite +Al2Si2O5(OH)4 = +2.000Al+3 +2.000Si(OH)4 +1.000H2O -6.000H+ + log_k 7.4350 +# delta_h -147.7000 +# -a_e -1.844139E+01 -0.000000E+00 7.715045E+03 -0.000000E+00 0.000000E+00 + +Gibbsite +Al(OH)3 = +1.000Al+3 +3.000H2O -3.000H+ + log_k 7.7561 +# delta_h -102.7840 +# -a_e -1.069028E+01 -0.000000E+00 5.388423E+03 1.509445E-01 0.000000E+00 + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = +3.000UO2+2 +2.000H3PO4 +4.000H2O -6.000H+ + log_k -5.9600 +# -a_e -5.960000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + +Se(cr) +Se = +1.000SeO3-2 +6.000H+ +4.000e- -3.000H2O + log_k -61.2900 +# -a_e -6.129000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 + + +# PMATCH GASES + +CH4(g) +CH4 = +1.000CH4 + log_k -2.8565 +# delta_h -13.7966 +# -a_e -7.806599E+01 -6.229365E-05 3.957200E+03 2.503828E+01 -0.000000E+00 + +CO2(g) +CO2 = +1.000H+ -1.000H2O +1.000HCO3- + log_k -7.8198 +# delta_h -10.8748 +# -a_e -2.479229E+02 -4.106888E-02 1.491484E+04 8.638236E+01 -1.015550E+06 + +H2(g) +H2 = +1.000H2 + log_k -3.1056 +# delta_h -4.0394 +# -a_e -7.645288E+01 -6.533210E-03 3.037284E+03 2.631230E+01 -0.000000E+00 + +N2(g) +N2 = +1.000N2 + log_k -3.1864 +# delta_h -10.4374 +# -a_e -6.990691E+01 3.663863E-03 3.662355E+03 2.155827E+01 -0.000000E+00 + +O2(g) +O2 = +1.000O2 + log_k -2.8944 +# delta_h -12.0593 +# -a_e -6.096651E+01 4.101330E-03 3.376712E+03 1.839764E+01 -0.000000E+00 + +H2S(g) +H2S = +1.000HS- +1.000H+ + log_k -8.0100 +# delta_h 4.3000 +# -a_e -7.256659E+00 -0.000000E+00 -2.246086E+02 -0.000000E+00 0.000000E+00 + +######################################################### +CALCULATE_VALUES +# +# Kinetic parameters +#=================== +# +#=== Hydrolysis ============================================================== +# +Kh # Hydrolysis rate constant +-start +1 value = 3 # 1/d +2 value = value /(24*3600) # convert to 1/s +3 SAVE value +-end +# +Kx # Saturation/ Inhibition coefficient for hydrolysis +-start +1 value = 0.1 # g CODsf/ gCODbm +3 SAVE value +-end +# +eta_h # Correction factor for hydrolysis by Xfb +-start +1 value = 0.1 # +3 SAVE value +-end +# +# +#=== Heterotrophic Bacteria Xh ================================================== +muh # Max aerobic growth rate on Sf and Sa +-start +1 value = 6 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +bh # Rate constant for lysis of Xh +-start +1 value = 0.4 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +eta_g # Correction factor for denitrification by heterotrophs +-start +1 value = 0.8 # +10 SAVE value +-end +# +Koh # Saturation/ inhibition coefficient for So +-start +1 value = 0.2 # mg 02/L +2 value = value / 1000 # convert to g O2/L +10 SAVE value +-end +# +Ksf # Saturation/ inhibition coefficient for Sf +-start +1 value = 2 # mg CODsf/L +2 value = value / 1000 # convert to g O2/L +10 SAVE value +-end +# +Ksa # Saturation/ inhibition coefficient for Sa +-start +1 value = 4 # mg CODsa/L +2 value = value / 1000 # convert to g CODsa/L +10 SAVE value +-end +# +Knhh # Saturation/ inhibition coefficient for Snh +-start +1 value = 0.05 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Knoh # Saturation/ inhibition coefficient for Sno +-start +1 value = 0.5 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Kh2s_h # Saturation/ inhibition coefficient for Sulphide +-start +1 value = 140 # mg S /L +2 value = value / 1000 # convert to g S /L +10 SAVE value +-end +# +# +#=== Autotrophic Bacteria Xa ================================================== +mu_a # Max aerobic growth rate on Snh +-start +1 value = 1 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +ba # Rate constant for lysis of Xa +-start +1 value = 0.15 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +Koa # Saturation/ inhibition coefficient for So +-start +1 value = 1.0 # mg 02/L +2 value = value / 1000 # convert to g O2/L +10 SAVE value +-end +# +Knha # Saturation/ inhibition coefficient for Snh +-start +1 value = 0.5 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Kh2s_a # Saturation/ inhibition coefficient for Sulphide +-start +1 value = 140 # mg S /L +2 value = value / 1000 # convert to g S /L +10 SAVE value +-end +# +# +#=== Fermenting Bacteria Xfb ================================================== +mu_fb # Max growth rate on Sf +-start +1 value = 3 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +b_fb # Rate constant for lysis of Xfb +-start +1 value = 0.02 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +Kofb # Saturation/ inhibition coefficient for So +-start +1 value = 0.2 # mg 02/L +2 value = value / 1000 # convert to g O2/L +10 SAVE value +-end +# +Ksfb # Saturation/ inhibition coefficient for Sf +-start +1 value = 28 # mg CODsf /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Knofb # Saturation/ inhibition coefficient for Sno +-start +1 value = 0.5 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Knhfb # Saturation/ inhibition coefficient for Snh +-start +1 value = 0.01 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Kh2s_fb # Saturation/ inhibition coefficient for Sulphide +-start +1 value = 140 # mg S /L +2 value = value / 1000 # convert to g S /L +10 SAVE value +-end +# +# +#=== Acetotrohpic Methanogenic Bacteria Xamb ===================================== +mu_amb # Max growth rate on Sa +-start +1 value = 0.085 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +b_amb # Rate constant for lysis of Xamb +-start +1 value = 0.008 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +Koamb # Saturation/ inhibition coefficient for So +-start +1 value = 0.0002 # mg 02/L +2 value = value / 1000 # convert to g O2/L +10 SAVE value +-end +# +Ksamb # Saturation/ inhibition coefficient for Sf +-start +1 value = 56 # mg CODsf /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Knoamb # Saturation/ inhibition coefficient for Sno +-start +1 value = 0.0005 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Knhamb # Saturation/ inhibition coefficient for Snh +-start +1 value = 0.01 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Kh2s_amb # Saturation/ inhibition coefficient for Sulphide +-start +1 value = 140 # mg S /L +2 value = value / 1000 # convert to g S /L +10 SAVE value +-end +# +# +#=== Acetotrohpic sulphate reducing bacteria Xarsb ===================================== +mu_asrb # Max growth rate on Sso4 +-start +1 value = 0.18 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +b_asrb # Rate constant for lysis of Xasrb +-start +1 value = 0.012 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +Ko_asrb # Saturation/ inhibition coefficient for So +-start +1 value = 0.0002 # mg 02/L +2 value = value / 1000 # convert to g O2/L +10 SAVE value +-end +# +Ks_asrb # Saturation/ inhibition coefficient for Sf +-start +1 value = 24 # mg CODsf /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Kno_asrb # Saturation/ inhibition coefficient for Sno +-start +1 value = 0.0005 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Knh_asrb # Saturation/ inhibition coefficient for Snh +-start +1 value = 0.01 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Kso_asrb # Saturation/ inhibition coefficient for Sso4 +-start +1 value = 19.0 # mg S /L +2 value = value / 1000 # convert to g S /L +10 SAVE value +-end +# +# +Kh2s_asrb # Saturation/ inhibition coefficient for Sulphide +-start +1 value = 140 # mg S /L +2 value = value / 1000 # convert to g S /L +10 SAVE value +-end +# +# +#=== Sulphide oxidizing bacteria Xsob ===================================== +# +mu_sob # Max growth rate on Sulphide +-start +1 value = 5.28 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +b_sob # Rate constant for lysis of Xsob +-start +1 value = 0.15 # 1/d +2 value = value /(24*3600) # convert to 1/s +10 SAVE value +-end +# +eta_sob # Correction factor for anoxic growth of Xsob +-start +1 value = 0.8 +10 SAVE value +-end +# +Ko_sob # Saturation/ inhibition coefficient for So +-start +1 value = 0.2 # mg 02/L +2 value = value / 1000 # convert to g O2/L +10 SAVE value +-end +# +Kno_sob # Saturation/ inhibition coefficient for Sno +-start +1 value = 0.5 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Knh_sob # Saturation/ inhibition coefficient for Snh +-start +1 value = 0.05 # mg N /L +2 value = value / 1000 # convert to g N/L +10 SAVE value +-end +# +Kh2s_sob # Saturation/ inhibition coefficient for Sulphide +-start +1 value = 0.24 # mg S /L +2 value = value / 1000 # convert to g S /L +10 SAVE value +-end +# + +#============================================================================= + +END + diff --git a/temperature_interp.m b/temperature_interp.m new file mode 100644 index 0000000..2a7b5d6 --- /dev/null +++ b/temperature_interp.m @@ -0,0 +1,11 @@ +function KT = temperature_interp(K20,K10,T) +%% CWM1-MATLAB - PARAMETERS TEMPERATURE INTERPOLATION +% Expression from Henze et al. (2006) + +T1 = 20; +T2 = 10; +theta = log(K20/K10)/(T1-T2); +KT = K20*exp( theta*(T-20) ); + +end +