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. 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)
  2. 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)
  3. Bermúdez, Alfredo; García-García, Luz M.: Mathematical modeling in chemistry. Application to water quality problems (2012)
  4. Amir, Laila; Kern, Michel: A global method for coupling transport with chemistry in heterogeneous porous media (2010)
  5. Carrayrou, Jér^ome: Looking for some reference solutions for the reactive transport benchmark of MoMaS with SPECY (2010)
  6. Villegas-Jiménez, Adrián; Mucci, Alfonso: Estimating intrinsic formation constants of mineral surface species using a genetic algorithm (2010)
  7. 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)
  8. Žabka, Vratislav; Šembera, Jan: Simulation of transport column experiments -- tracing tests. (2010)
  9. de Dieuleveult, C.; Erhel, J.; Kern, M.: A global strategy for solving reactive transport equations (2009)
  10. Sanchez-Vila, X.; Guadagnini, A.; Fernàndez-Garcia, D.: Conditional probability density functions of concentrations for mixing-controlled reactive transport in heterogeneous aquifers (2009)