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.

References in zbMATH (referenced in 9 articles )

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