PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC

Parkhurst, David L.; Wissmeier, L.

doi:10.1016/j.advwatres.2015.06.001

Cited by 139 publications

(117 citation statements)

References 63 publications

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“…PhreeqcRM is a geochemical reaction module designed for performing equilibrium and kinetic reaction calculations in conjunction with a multicomponent solute‐transport simulator (Parkhurst and Wissmeier ). The module fully implements all of the capabilities of the general‐purpose geochemical reaction model PHREEQC (Parkhurst and Appelo ), including temperature‐dependent interactions between water and minerals, gases, ion exchangers, surface complexers, and solid solutions.…”

Section: Approachmentioning

confidence: 99%

“…Although other models with similar capabilities exist (e.g., Sedighi et al ; Šimůnek et al ), the new model offers advantages such as a user‐friendly graphical user interface, open source code, and detailed documentation. The package was created by linking two well‐tested simulators—the geochemical reaction model, PHREEQC (Charlton and Parkhurst ; Parkhurst and Appelo ; Parkhurst and Wissmeier ) and the variably saturated flow and transport package, VS2DI (Healy ; Healy and Ronan ; Hsieh et al ).…”

Section: Introductionmentioning

confidence: 99%

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VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media

Healy¹,

Haile²,

Parkhurst

et al. 2018

Groundwater

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Variably saturated groundwater flow, heat transport, and solute transport are important processes in environmental phenomena, such as the natural evolution of water chemistry of aquifers and streams, the storage of radioactive waste in a geologic repository, the contamination of water resources from acid-rock drainage, and the geologic sequestration of carbon dioxide. Up to now, our ability to simulate these processes simultaneously with fully coupled reactive transport models has been limited to complex and often difficult-to-use models. To address the need for a simple and easy-to-use model, the VS2DRTI software package has been developed for simulating water flow, heat transport, and reactive solute transport through variably saturated porous media. The underlying numerical model, VS2DRT, was created by coupling the flow and transport capabilities of the VS2DT and VS2DH models with the equilibrium and kinetic reaction capabilities of PhreeqcRM. Flow capabilities include two-dimensional, constant-density, variably saturated flow; transport capabilities include both heat and multicomponent solute transport; and the reaction capabilities are a complete implementation of geochemical reactions of PHREEQC. The graphical user interface includes a preprocessor for building simulations and a postprocessor for visual display of simulation results. To demonstrate the simulation of multiple processes, the model is applied to a hypothetical example of injection of heated waste water to an aquifer with temperature-dependent cation exchange. VS2DRTI is freely available public domain software.

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Section: Approachmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media

Healy¹,

Haile²,

Parkhurst

et al. 2018

Groundwater

Self Cite

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“…The application of these models has varied considerably, with many studies concentrating on geochemical problems, such as modeling groundwater systems, [2][3][4][5][6] assessing the performance of engineered barriers, [7][8][9][10][11] or attenuation of mine water tailings. [12][13][14] The application of these models to cementitious materials has most often investigated the ingress of chloride ions [15][16][17][18] or calcium leaching 19,20 ; however, recently, these models have also been used for the investigation of self-healing concrete.…”

Section: Introductionmentioning

confidence: 99%

An indicator‐based problem reduction scheme for coupled reactive transport models

Freeman

Cleall

Jefferson

2019

Numerical Meth Engineering

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Summary A number of effective models have been developed for simulating chemical transport in porous media; however, when a reactive chemical problem comprises multiple species within a substantial domain for a long period of time, the computational cost can become prohibitively expensive. This issue is addressed here by proposing a new numerical procedure to reduce the number of transport equations to be solved. This new problem reduction scheme (PRS) uses a predictor‐corrector approach, which “predicts” the transport of a set of non‐indicator species using results from a set of indicator species before “correcting” the non‐indicator concentrations using a mass balance error measure. The full chemical transport model is described along with experimental validation. The PRS is then presented together with an investigation, based on a 16‐species reaction‐advection‐diffusion problem, which determines the range of applicability of different orders of the PRS. The results of a further study are presented, in which a set of PRS simulations is compared with those from full model predictions. The application of the scheme to the intermediate‐sized problems considered in the present study showed reductions of up to 82% in CPU time, with good levels of accuracy maintained.

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“…Calculate h using H(n+1) and G(n) by CALCULATE_VALUES (Caph , Condh, Disph) Calculate H(n+1) using R(n) ( Charlton and Parkhurst, 2011) and RMPhreeqc (Parkhurst and Wissmeier, 2015 Figure 2) is an extended version of the chart described in Jacques et al (2006). Simulation output data now also contain variables, which are integrated over a part of the domain, such as over a particular soil material.…”

Section: Update H Propertiesmentioning

confidence: 99%

The HPx software for multicomponent reactive transport during variably-saturated flow: Recent developments and applications

Jacques

Šimůnek

Mallants

et al. 2018

Journal of Hydrology and Hydromechanics

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HPx is a multicomponent reactive transport model which uses HYDRUS as the flow and transport solver and PHREEQC-3 as the biogeochemical solver. Some recent adaptations have significantly increased the flexibility of the software for different environmental and engineering applications. This paper gives an overview of the most significant changes of HPx, such as coupling transport properties to geochemical state variables, gas diffusion, and transport in two and three dimensions. OpenMP allows for parallel computing using shared memory. Enhancements for scripting may eventually simplify input definitions and create possibilities for defining templates for generic (sub)problems. We included a discussion of root solute uptake and colloid-affected solute transport to show that most or all of the comprehensive features of HYDRUS can be extended with geochemical information. Finally, an example is used to demonstrate how HPx, and similar reactive transport models, can be helpful in implementing different factors relevant for soil organic matter dynamics in soils. HPx offers a unique framework to couple spatial-temporal variations in water contents, temperatures, and water fluxes, with dissolved organic matter and CO 2 transport, as well as bioturbation processes.

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PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC

Cited by 139 publications

References 63 publications

VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media

VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media

An indicator‐based problem reduction scheme for coupled reactive transport models

The HPx software for multicomponent reactive transport during variably-saturated flow: Recent developments and applications

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