Description of Input and Examples for PHREEQC Version 3—A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations. PHREEQC version 3 is a computer program written in the C and C++ programming languages that is designed to perform a wide variety of aqueous geochemical calculations. PHREEQC implements several types of aqueous models: two ion-association aqueous models (the Lawrence Livermore National Laboratory model and WATEQ4F), a Pitzer specific-ion-interaction aqueous model, and the SIT (Specific ion Interaction Theory) aqueous model. Using any of these aqueous models, PHREEQC has capabilities for (1) speciation and saturation-index calculations; (2) batch-reaction and one-dimensional (1D) transport calculations with reversible and irreversible reactions, which include aqueous, mineral, gas, solid-solution, surface-complexation, and ion-exchange equilibria, and specified mole transfers of reactants, kinetically controlled reactions, mixing of solutions, and pressure and temperature changes; and (3) inverse modeling, which finds sets of mineral and gas mole transfers that account for differences in composition between waters within specified compositional uncertainty limits.

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  1. Caio Felippe Curitiba Marcellos, Gerson Francisco da Silva Junior, Elvis do Amaral Soares, Fabio Ramos, Amaro G. Barreto Jr: PyEquIon: A Python Package For Automatic Speciation Calculations of Aqueous Electrolyte Solutions (2021) arXiv
  2. Damiani, Leonardo Hax; Kosakowski, Georg; Glaus, Martin A.; Churakov, Sergey V.: A framework for reactive transport modeling using FEniCS-Reaktoro: governing equations and benchmarking results (2020)
  3. Ogata, Sho; Yasuhara, Hideaki; Kinoshita, Naoki; Kishida, Kiyoshi: Coupled thermal-hydraulic-mechanical-chemical modeling for permeability evolution of rocks through fracture generation and subsequent sealing (2020)
  4. Erhel, Jocelyne; Migot, Tangi: Characterizations of solutions in geochemistry: existence, uniqueness, and precipitation diagram (2019)
  5. Lambert, W. J.; Alvarez, A. C.; Matos, V.; Marchesin, D.; Bruining, J.: Nonlinear wave analysis of geochemical injection for multicomponent two phase flow in porous media (2019)
  6. Alvarez, A. C.; Bruining, J.; Lambert, W. J.; Marchesin, D.: Analytical and numerical solutions for carbonated waterflooding (2018)
  7. Capitanescu, F.; Marvuglia, A.; Benetto, E.; Ahmadi, A.; Tiruta-Barna, L.: Linear programming-based directed local search for expensive multi-objective optimization problems: application to drinking water production plants (2017)
  8. Machat, Hela; Carrayrou, Jérôme: Comparison of linear solvers for equilibrium geochemistry computations (2017)
  9. Steefel, C. I.; Appelo, C. A. J.; Arora, B.; Jacques, D.; Kalbacher, T.; Kolditz, O.; Lagneau, V.; Lichtner, P. C.; Mayer, K. U.; Meeussen, J. C. L.; Molins, S.; Moulton, D.; Shao, H.; Šimůnek, J.; Spycher, N.; Yabusaki, S. B.; Yeh, G. T.: Reactive transport codes for subsurface environmental simulation (2015)
  10. Hingerl, Ferdinand F.; Kosakowski, Georg; Wagner, Thomas; Kulik, Dmitrii A.; Driesner, Thomas: GEMSFIT: a generic fitting tool for geochemical activity models (2014)
  11. Tian, Zhiwei; Xing, Huilin; Tan, Yunliang; Gao, Jinfang: A coupled lattice Boltzmann model for simulating reactive transport in (\mathrmCO_2) injection (2014)
  12. Kulik, Dmitrii A.; Wagner, Thomas; Dmytrieva, Svitlana V.; Kosakowski, Georg; Hingerl, Ferdinand F.; Chudnenko, Konstantin V.; Berner, Urs R.: GEM-selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes (2013)
  13. Bermúdez, Alfredo; García-García, Luz M.: Mathematical modeling in chemistry. Application to water quality problems (2012)
  14. Amir, Laila; Kern, Michel: A global method for coupling transport with chemistry in heterogeneous porous media (2010)
  15. Carrayrou, Jérôme: Looking for some reference solutions for the reactive transport benchmark of MoMaS with SPECY (2010)
  16. Villegas-Jiménez, Adrián; Mucci, Alfonso: Estimating intrinsic formation constants of mineral surface species using a genetic algorithm (2010)
  17. Yeh, Gour-Tsyh; Fang, Yilin; Zhang, Fan; Sun, Jiangtao; Li, Yuan; Li, Ming-Hsu; Siegel, Malcolm D.: Numerical modeling of coupled fluid flow and thermal and reactive biogeochemical transport in porous and fractured media (2010)
  18. Žabka, Vratislav; Šembera, Jan: Simulation of transport column experiments -- tracing tests. (2010)
  19. de Dieuleveult, C.; Erhel, J.; Kern, M.: A global strategy for solving reactive transport equations (2009)
  20. Sanchez-Vila, X.; Guadagnini, A.; Fernàndez-Garcia, D.: Conditional probability density functions of concentrations for mixing-controlled reactive transport in heterogeneous aquifers (2009)

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