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. Kyas, Svetlana; Volpatto, Diego; Saar, Martin O.; Leal, Allan M. M.: Accelerated reactive transport simulations in heterogeneous porous media using Reaktoro and Firedrake (2022)
  2. Savino, Mary; Lévy-Leduc, Céline; Leconte, Marc; Cochepin, Benoit: An active learning approach for improving the performance of equilibrium based chemical simulations (2022)
  3. Águila, Jesús F.; Montoya, Vanessa; Samper, Javier; Montenegro, Luis; Kosakowski, Georg; Krejci, Philipp; Pfingsten, Wilfried: Modeling cesium migration through Opalinus clay: a benchmark for single- and multi-species sorption-diffusion models (2021)
  4. Ahmadi, Navid; Heck, Katharina; Rolle, Massimo; Helmig, Rainer; Mosthaf, Klaus: On multicomponent gas diffusion and coupling concepts for porous media and free flow: a benchmark study (2021)
  5. Al Nazer, Safaa; Jazar, Mustapha; Rosier, Carole: Convergence acceleration of iterative sequences for equilibrium chemistry computations (2021)
  6. 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
  7. Morvillo, Maria; Rizzo, Calogero B.; de Barros, Felipe P. J.: A scalable parallel algorithm for reactive particle tracking (2021)
  8. Socié, Adrien; Dubois, Frédéric; Monerie, Yann; Perales, Frédéric: Multibody approach for reactive transport modeling in discontinuous-heterogeneous porous media (2021)
  9. Su, Danyang; Mayer, K. Ulrich; MacQuarrie, Kerry T. B.: MIN3P-HPC: a high-performance unstructured grid code for subsurface flow and reactive transport simulation (2021)
  10. Tournassat, Christophe; Steefel, Carl I.: Modeling diffusion processes in the presence of a diffuse layer at charged mineral surfaces: a benchmark exercise (2021)
  11. 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)
  12. 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)
  13. Erhel, Jocelyne; Migot, Tangi: Characterizations of solutions in geochemistry: existence, uniqueness, and precipitation diagram (2019)
  14. 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)
  15. Alvarez, A. C.; Bruining, J.; Lambert, W. J.; Marchesin, D.: Analytical and numerical solutions for carbonated waterflooding (2018)
  16. 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)
  17. Machat, Hela; Carrayrou, Jérôme: Comparison of linear solvers for equilibrium geochemistry computations (2017)
  18. 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)
  19. Hingerl, Ferdinand F.; Kosakowski, Georg; Wagner, Thomas; Kulik, Dmitrii A.; Driesner, Thomas: GEMSFIT: a generic fitting tool for geochemical activity models (2014)
  20. Tian, Zhiwei; Xing, Huilin; Tan, Yunliang; Gao, Jinfang: A coupled lattice Boltzmann model for simulating reactive transport in (\mathrmCO_2) injection (2014)

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