Treffer: A COMSOL-PHREEQC Coupled Python Framework for Reactive Transport Modeling in Soil and Groundwater.
Title:
A COMSOL-PHREEQC Coupled Python Framework for Reactive Transport Modeling in Soil and Groundwater.
Authors:
Wei Y; School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China., Cao X; School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.; Shanghai Engineering Research Center of Solid Waste Treatment and Resource Recovery, Shanghai Jiao Tong University, Shanghai, 200240, China.
Source:
Ground water [Ground Water] 2022 Mar; Vol. 60 (2), pp. 284-294. Date of Electronic Publication: 2021 Nov 09.
Publication Type:
Journal Article; Research Support, Non-U.S. Gov't
Language:
English
Journal Info:
Publisher: Blackwell Publishing Country of Publication: United States NLM ID: 9882886 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1745-6584 (Electronic) Linking ISSN: 0017467X NLM ISO Abbreviation: Ground Water Subsets: MEDLINE
Imprint Name(s):
Publication: 2005- : Malden, MA : Blackwell Publishing
Original Publication: Worthington, Ohio : Water Well Journal Pub. Co.,
Original Publication: Worthington, Ohio : Water Well Journal Pub. Co.,
MeSH Terms:
References:
Abarca, E., A. Idiart, F. Grandia, N. Rodríguez-Morillas, C. Pellan, M. Zen, T. Aït-Ettajer, and L. Fontanelli. 2019. 3D reactive transport modeling of porosity evolution in a carbonate reservoir through dolomitization. Chemical Geology 513: 184-199. https://doi.org/10.1016/j.chemgeo.2019.03.017.
Appelo, C.A.J., and D. Postma. 2005. Geochemistry, groundwater and pollution. In Lisse, ed. C.A.J. Appelo, and D. Postma. the Netherlands: A.A. Balkema Publishers.
Appelo, C.A.J., and M. Rolle. 2010. PHT3D: A reactive multicomponent transport model for saturated porous media. Groundwater 48, no. 5: 627-632. https://doi.org/10.1111/j.1745-6584.2010.00732.x.
Bakker, M. 2014. Python scripting: The return to programming. Groundwater 52, no. 6: 821-822. https://doi.org/10.1111/gwat.12269.
Bakker, M., V. Post, C.D. Langevin, J.D. Hughes, J.T. White, J.J. Starn, and M.N. Fienen. 2016. Scripting MODFLOW model development using python and FloPy. Groundwater 54, no. 5: 733-739. https://doi.org/10.1111/gwat.12413.
Brown, G.O. 2002. Henry Darcy and the making of a law. Water Resources Research 38, no. 7: 11-1-11-12. https://doi.org/10.1029/2001wr000727.
Charlton, S.R., D.L. Parkhurst, and M. Muller. 2011. Programming PHREEQC calculations with C++ and python a comparative study. In MODFLOW and More 2011: Integrated Hydrologic Modeling, 632-636. Golden, Colorado: National Research Program-Central Branch. http://pubs.er.usgs.gov/publication/70189371.
COMSOL. 2007. Pesticide transport and reaction in soil. Model Library, www.comsol.com/model/pesticide-transport-and-reaction-in-soil-2173.
Feo, A., A. Zanini, E. Petrella, and F. Celico. 2018. A python script to compute isochrones for MODFLOW. Groundwater 56, no. 2: 343-349. https://doi.org/10.1111/gwat.12588.
Gascoyne, M. 2004. Hydrogeochemistry, groundwater ages and sources of salts in a granitic batholith on the Canadian Shield, southeastern Manitoba. Applied Geochemistry 19: 519-560. https://doi.org/10.1016/S0883-2927(03)00155-0.
Genuchten, V.M. 1980. A closed-form equation for predicting the hydraulic conductivity of unsaturated soils. Soil Science Society of America Journal 44, no. 5: 892-898.
González-Quirós, A., and J.-C. Comte. 2021. Hydrogeophysical model calibration and uncertainty analysis via full integration of PEST/PEST++ and COMSOL. Environmental Modelling & Software 145: 105183. https://doi.org/10.1016/j.envsoft.2021.105183.
Guo, B., Y. Hong, G. Qiao, and J. Ou. 2018. A COMSOL-PHREEQC interface for modeling the multi-species transport of saturated cement-based materials. Construction and Building Materials 187: 839-853. https://doi.org/10.1016/j.conbuildmat.2018.07.242.
Halloran, L.J.S., P. Brunner, and D. Hunkeler. 2019. COMPEST, a PEST-COMSOL interface for inverse multiphysics modelling: Development and application to isotopic fractionation of groundwater contaminants. Computers and Geosciences 126: 107-119. https://doi.org/10.1016/j.cageo.2019.02.001.
Idiart, A., M. Laviña, B. Cochepin, and A. Pasteau. 2020. Hydro-chemo-mechanical modelling of long-term evolution of bentonite swelling. Applied Clay Science 195: 105717. https://doi.org/10.1016/j.clay.2020.105717.
Jacques, D., J. Šimůnek, D. Mallants, and M.T. van Genuchten. 2008. Modeling coupled hydrologic and chemical processes: Long-term uranium transport following phosphorus fertilization. Vadose Zone Journal 7, no. 2: 698-711. https://doi.org/10.2136/vzj2007.0084.
Jacques, D., and D. Mallants. 2007. Multicomponent geochemical transport modeling using Hydrus-1D and HP1. Journal of the American Water Resources Association 42: 1537-1547.
Keum, D.K., and P.S. Hahn. 2003. A coupled reactive chemical transport model: Mixing cell model with two solid phases and its application. Computers and Geosciences 29, no. 4: 431-445. https://doi.org/10.1016/S0098-3004(02)00120-6.
Koohbor, B., M. Fahs, B. Ataie-Ashtiani, B. Belfort, C.T. Simmons, and A. Younes. 2019. Uncertainty analysis for seawater intrusion in fractured coastal aquifers: Effects of fracture location, aperture, density and hydrodynamic parameters. Journal of Hydrology 571: 159-177. https://doi.org/10.1016/j.jhydrol.2019.01.052.
Li, J., and C.J. Werth. 2002. Modeling sorption isotherms of volatile organic chemical mixtures in model and natural solids. Environmental Toxicology and Chemistry 21, no. 7: 1377-1383. https://doi.org/10.1002/etc.5620210707.
Li, X., Z. Wen, H. Zhan, and Q. Zhu. 2019. Skin effect on single-well push-pull tests with the presence of regional groundwater flow. Journal of Hydrology 577: 123931. https://doi.org/10.1016/j.jhydrol.2019.123931.
Mamer, E.A., and C.S. Lowry. 2013. Locating and quantifying spatially distributed groundwater/surface water interactions using temperature signals with paired fiber-optic cables. Water Resources Research 49, no. 11: 7670-7680. https://doi.org/10.1002/2013WR014235.
MathWorks. 2015. MATLAB. The MathWorks, Inc., https://www.mathworks.com/products/matlab.html.
Muller, M. 2020. PhreeqPy documentation. https://phreeqpy.com/.
Myagkiy, A., F. Golfier, L. Truche, and M. Cathelineau. 2019. Reactive transport modeling applied to Ni laterite ore deposits in New Caledonia: Role of hydrodynamic factors and geological structures in Ni mineralization. Geochemistry, Geophysics, Geosystems 20, no. 3: 1425-1440. https://doi.org/10.1029/2018GC007606.
Nakagawa, K., K. Momii, and R. Berndtsson. 2011. Modeling solute transport in volcanic ash soils with cation exchange and anion retardation. Environmental Modeling and Assessment 16, no. 4: 335-342. https://doi.org/10.1007/s10666-011-9262-6.
Nardi, A., A. Idiart, P. Trinchero, L.M. De Vries, and J. Molinero. 2014. Interface COMSOL-PHREEQC (iCP), an efficient numerical framework for the solution of coupled multiphysics and geochemistry. Computers and Geosciences 69: 10-21. https://doi.org/10.1016/j.cageo.2014.04.011.
Parkhurst, D.L., and C.A.J. Appelo. 2013. Description of Input and Examples for PHREEQC Version 3-A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations, 6-A43. Reston, VA, USA: U.S. Geological Survey Techniques and Methods.
Prommer, H., D.A. Barry, and C. Zheng. 2003. MODFLOW/MT3DMS-based reactive multicomponent transport modeling. Groundwater 41, no. 2: 247-257. https://doi.org/10.1111/j.1745-6584.2003.tb02588.x.
Prommer, H., J. Sun, and B.D. Kocar. 2019. Using reactive transport models to quantify and predict groundwater quality. Elements 15, no. 2: 87-92. https://doi.org/10.2138/gselements.15.2.87.
Riba, O., E. Coene, O. Silva, and L. Duro. 2020. Spent fuel alteration model integrating processes of different time-scales. MRS Advances 5, no. 3-4: 159-166. https://doi.org/10.1557/adv.2020.51.
Richards, L.A. 1931. Capillary conduction of liquids through porous mediums. Journal of Applied Physics 1, no. 5: 318-333. https://doi.org/10.1063/1.1745010.
Rolle, M., R. Sprocati, M. Masi, B. Jin, and M. Muniruzzaman. 2018. Nernst-Planck-based description of transport, coulombic interactions, and geochemical reactions in porous media: Modeling approach and benchmark experiments. Water Resources Research 54, no. 4: 3176-3195. https://doi.org/10.1002/2017WR022344.
Santonastaso, G.F., A. Erto, I. Bortone, S. Chianese, A. Di Nardo, and D. Musmarra. 2018. Experimental and simulation study of the restoration of a thallium (I)-contaminated aquifer by permeable adsorptive barriers (PABs). Science of the Total Environment 630: 62-71. https://doi.org/10.1016/j.scitotenv.2018.02.169.
Šimůnek, J., M.T. van Genuchten, and M. Šejna. 2016. Recent developments and applications of the HYDRUS computer software packages. Vadose Zone Journal 15, no. 7: 1-25. https://doi.org/10.2136/vzj2016.04.0033.
Šimunek, J., M.T. van Genuchten, and M. Šejna. 2012. HYDRUS: Model use, calibration, and validation. Transactions of the ASABE 55, no. 4: 1263-1276. https://doi.org/10.13031/2013.42239.
Steefel, C.I., C.A.J. Appelo, B. Arora, D. Jacques, T. Kalbacher, O. Kolditz, V. Lagneau, P.C. Lichtner, K.U. Mayer, J.C.L. Meeussen, S. Molins, D. Moulton, H. Shao, J. Šimůnek, N. Spycher, S.B. Yabusaki, and G.T. Yeh. 2015. Reactive transport codes for subsurface environmental simulation. Computational Geosciences 19: 445-478. https://doi.org/10.1007/s10596-014-9443-x.
Steefel, C., S. Carroll, P. Zhao, and S. Roberts. 2003. Cesium migration in Hanford sediment: A multisite cation exchange model based on laboratory transport experiments. Journal of Contaminant Hydrology 67, no. 1-4: 219-246. https://doi.org/10.1016/S0169-7722(03)00033-0.
Vanselow, A.P. 1932. Equilibria of the base-exchange reactions of bentonites, permutites, soil colloids, and zeolites. Soil Science 33, no. 2: 95-113. https://doi.org/10.1097/00010694-193202000-00002.
Wissmeier, L., and D.A. Barry. 2011. Simulation tool for variably saturated flow with comprehensive geochemical reactions in two- and three-dimensional domains. Environmental Modelling and Software 26, no. 2: 210-218. https://doi.org/10.1016/j.envsoft.2010.07.005.
Wu, M.Z., V.E.A. Post, S.U. Salmon, E.D. Morway, and H. Prommer. 2016. PHT3D-UZF: A reactive transport model for variably-saturated porous media. Groundwater 54, no. 1: 23-34. https://doi.org/10.1111/gwat.12318.
Zhang, Z., W. Wang, L. Chen, Y. Zhao, K. An, L. Zhang, and H. Liu. 2015. Finite analytic method for solving the unsaturated flow equation. Vadose Zone Journal 14, no. 1: vzj2014.06.0073. https://doi.org/10.2136/vzj2014.06.0073.
Zhang, Z., W. Wang, C. Gong, T. Chyi, J. Yeh, L. Duan, and Z. Wang. 2021. Finite analytic method: Analysis of one-dimensional vertical unsaturated flow in layered soils. Journal of Hydrology 597: 125716. https://doi.org/10.1016/j.jhydrol.2020.125716.
Zhang, Z., W. Wang, C. Gong, T.C.J. Yeh, Z. Wang, Y.L. Wang, and L. Chen. 2018. Finite analytic method for modeling variably saturated flows. Science of the Total Environment 621: 1151-1162. https://doi.org/10.1016/j.scitotenv.2017.10.112.
Zhang, Z., W. Wang, T. Chyi, J. Yeh, L. Chen, Z. Wang, L. Duan, K. An, and C. Gong. 2016. Finite analytic method based on mixed-form Richards' equation for simulating water flow in vadose zone. Journal of Hydrology 537: 146-156. https://doi.org/10.1016/j.jhydrol.2016.03.035.
Zheng, C., M.C. Hill, G. Cao, and R. Ma. 2012. MT3DMS: Model use, calibration, and validation. Transactions of the ASABE 55, no. 4: 1549-1559.
Appelo, C.A.J., and D. Postma. 2005. Geochemistry, groundwater and pollution. In Lisse, ed. C.A.J. Appelo, and D. Postma. the Netherlands: A.A. Balkema Publishers.
Appelo, C.A.J., and M. Rolle. 2010. PHT3D: A reactive multicomponent transport model for saturated porous media. Groundwater 48, no. 5: 627-632. https://doi.org/10.1111/j.1745-6584.2010.00732.x.
Bakker, M. 2014. Python scripting: The return to programming. Groundwater 52, no. 6: 821-822. https://doi.org/10.1111/gwat.12269.
Bakker, M., V. Post, C.D. Langevin, J.D. Hughes, J.T. White, J.J. Starn, and M.N. Fienen. 2016. Scripting MODFLOW model development using python and FloPy. Groundwater 54, no. 5: 733-739. https://doi.org/10.1111/gwat.12413.
Brown, G.O. 2002. Henry Darcy and the making of a law. Water Resources Research 38, no. 7: 11-1-11-12. https://doi.org/10.1029/2001wr000727.
Charlton, S.R., D.L. Parkhurst, and M. Muller. 2011. Programming PHREEQC calculations with C++ and python a comparative study. In MODFLOW and More 2011: Integrated Hydrologic Modeling, 632-636. Golden, Colorado: National Research Program-Central Branch. http://pubs.er.usgs.gov/publication/70189371.
COMSOL. 2007. Pesticide transport and reaction in soil. Model Library, www.comsol.com/model/pesticide-transport-and-reaction-in-soil-2173.
Feo, A., A. Zanini, E. Petrella, and F. Celico. 2018. A python script to compute isochrones for MODFLOW. Groundwater 56, no. 2: 343-349. https://doi.org/10.1111/gwat.12588.
Gascoyne, M. 2004. Hydrogeochemistry, groundwater ages and sources of salts in a granitic batholith on the Canadian Shield, southeastern Manitoba. Applied Geochemistry 19: 519-560. https://doi.org/10.1016/S0883-2927(03)00155-0.
Genuchten, V.M. 1980. A closed-form equation for predicting the hydraulic conductivity of unsaturated soils. Soil Science Society of America Journal 44, no. 5: 892-898.
González-Quirós, A., and J.-C. Comte. 2021. Hydrogeophysical model calibration and uncertainty analysis via full integration of PEST/PEST++ and COMSOL. Environmental Modelling & Software 145: 105183. https://doi.org/10.1016/j.envsoft.2021.105183.
Guo, B., Y. Hong, G. Qiao, and J. Ou. 2018. A COMSOL-PHREEQC interface for modeling the multi-species transport of saturated cement-based materials. Construction and Building Materials 187: 839-853. https://doi.org/10.1016/j.conbuildmat.2018.07.242.
Halloran, L.J.S., P. Brunner, and D. Hunkeler. 2019. COMPEST, a PEST-COMSOL interface for inverse multiphysics modelling: Development and application to isotopic fractionation of groundwater contaminants. Computers and Geosciences 126: 107-119. https://doi.org/10.1016/j.cageo.2019.02.001.
Idiart, A., M. Laviña, B. Cochepin, and A. Pasteau. 2020. Hydro-chemo-mechanical modelling of long-term evolution of bentonite swelling. Applied Clay Science 195: 105717. https://doi.org/10.1016/j.clay.2020.105717.
Jacques, D., J. Šimůnek, D. Mallants, and M.T. van Genuchten. 2008. Modeling coupled hydrologic and chemical processes: Long-term uranium transport following phosphorus fertilization. Vadose Zone Journal 7, no. 2: 698-711. https://doi.org/10.2136/vzj2007.0084.
Jacques, D., and D. Mallants. 2007. Multicomponent geochemical transport modeling using Hydrus-1D and HP1. Journal of the American Water Resources Association 42: 1537-1547.
Keum, D.K., and P.S. Hahn. 2003. A coupled reactive chemical transport model: Mixing cell model with two solid phases and its application. Computers and Geosciences 29, no. 4: 431-445. https://doi.org/10.1016/S0098-3004(02)00120-6.
Koohbor, B., M. Fahs, B. Ataie-Ashtiani, B. Belfort, C.T. Simmons, and A. Younes. 2019. Uncertainty analysis for seawater intrusion in fractured coastal aquifers: Effects of fracture location, aperture, density and hydrodynamic parameters. Journal of Hydrology 571: 159-177. https://doi.org/10.1016/j.jhydrol.2019.01.052.
Li, J., and C.J. Werth. 2002. Modeling sorption isotherms of volatile organic chemical mixtures in model and natural solids. Environmental Toxicology and Chemistry 21, no. 7: 1377-1383. https://doi.org/10.1002/etc.5620210707.
Li, X., Z. Wen, H. Zhan, and Q. Zhu. 2019. Skin effect on single-well push-pull tests with the presence of regional groundwater flow. Journal of Hydrology 577: 123931. https://doi.org/10.1016/j.jhydrol.2019.123931.
Mamer, E.A., and C.S. Lowry. 2013. Locating and quantifying spatially distributed groundwater/surface water interactions using temperature signals with paired fiber-optic cables. Water Resources Research 49, no. 11: 7670-7680. https://doi.org/10.1002/2013WR014235.
MathWorks. 2015. MATLAB. The MathWorks, Inc., https://www.mathworks.com/products/matlab.html.
Muller, M. 2020. PhreeqPy documentation. https://phreeqpy.com/.
Myagkiy, A., F. Golfier, L. Truche, and M. Cathelineau. 2019. Reactive transport modeling applied to Ni laterite ore deposits in New Caledonia: Role of hydrodynamic factors and geological structures in Ni mineralization. Geochemistry, Geophysics, Geosystems 20, no. 3: 1425-1440. https://doi.org/10.1029/2018GC007606.
Nakagawa, K., K. Momii, and R. Berndtsson. 2011. Modeling solute transport in volcanic ash soils with cation exchange and anion retardation. Environmental Modeling and Assessment 16, no. 4: 335-342. https://doi.org/10.1007/s10666-011-9262-6.
Nardi, A., A. Idiart, P. Trinchero, L.M. De Vries, and J. Molinero. 2014. Interface COMSOL-PHREEQC (iCP), an efficient numerical framework for the solution of coupled multiphysics and geochemistry. Computers and Geosciences 69: 10-21. https://doi.org/10.1016/j.cageo.2014.04.011.
Parkhurst, D.L., and C.A.J. Appelo. 2013. Description of Input and Examples for PHREEQC Version 3-A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations, 6-A43. Reston, VA, USA: U.S. Geological Survey Techniques and Methods.
Prommer, H., D.A. Barry, and C. Zheng. 2003. MODFLOW/MT3DMS-based reactive multicomponent transport modeling. Groundwater 41, no. 2: 247-257. https://doi.org/10.1111/j.1745-6584.2003.tb02588.x.
Prommer, H., J. Sun, and B.D. Kocar. 2019. Using reactive transport models to quantify and predict groundwater quality. Elements 15, no. 2: 87-92. https://doi.org/10.2138/gselements.15.2.87.
Riba, O., E. Coene, O. Silva, and L. Duro. 2020. Spent fuel alteration model integrating processes of different time-scales. MRS Advances 5, no. 3-4: 159-166. https://doi.org/10.1557/adv.2020.51.
Richards, L.A. 1931. Capillary conduction of liquids through porous mediums. Journal of Applied Physics 1, no. 5: 318-333. https://doi.org/10.1063/1.1745010.
Rolle, M., R. Sprocati, M. Masi, B. Jin, and M. Muniruzzaman. 2018. Nernst-Planck-based description of transport, coulombic interactions, and geochemical reactions in porous media: Modeling approach and benchmark experiments. Water Resources Research 54, no. 4: 3176-3195. https://doi.org/10.1002/2017WR022344.
Santonastaso, G.F., A. Erto, I. Bortone, S. Chianese, A. Di Nardo, and D. Musmarra. 2018. Experimental and simulation study of the restoration of a thallium (I)-contaminated aquifer by permeable adsorptive barriers (PABs). Science of the Total Environment 630: 62-71. https://doi.org/10.1016/j.scitotenv.2018.02.169.
Šimůnek, J., M.T. van Genuchten, and M. Šejna. 2016. Recent developments and applications of the HYDRUS computer software packages. Vadose Zone Journal 15, no. 7: 1-25. https://doi.org/10.2136/vzj2016.04.0033.
Šimunek, J., M.T. van Genuchten, and M. Šejna. 2012. HYDRUS: Model use, calibration, and validation. Transactions of the ASABE 55, no. 4: 1263-1276. https://doi.org/10.13031/2013.42239.
Steefel, C.I., C.A.J. Appelo, B. Arora, D. Jacques, T. Kalbacher, O. Kolditz, V. Lagneau, P.C. Lichtner, K.U. Mayer, J.C.L. Meeussen, S. Molins, D. Moulton, H. Shao, J. Šimůnek, N. Spycher, S.B. Yabusaki, and G.T. Yeh. 2015. Reactive transport codes for subsurface environmental simulation. Computational Geosciences 19: 445-478. https://doi.org/10.1007/s10596-014-9443-x.
Steefel, C., S. Carroll, P. Zhao, and S. Roberts. 2003. Cesium migration in Hanford sediment: A multisite cation exchange model based on laboratory transport experiments. Journal of Contaminant Hydrology 67, no. 1-4: 219-246. https://doi.org/10.1016/S0169-7722(03)00033-0.
Vanselow, A.P. 1932. Equilibria of the base-exchange reactions of bentonites, permutites, soil colloids, and zeolites. Soil Science 33, no. 2: 95-113. https://doi.org/10.1097/00010694-193202000-00002.
Wissmeier, L., and D.A. Barry. 2011. Simulation tool for variably saturated flow with comprehensive geochemical reactions in two- and three-dimensional domains. Environmental Modelling and Software 26, no. 2: 210-218. https://doi.org/10.1016/j.envsoft.2010.07.005.
Wu, M.Z., V.E.A. Post, S.U. Salmon, E.D. Morway, and H. Prommer. 2016. PHT3D-UZF: A reactive transport model for variably-saturated porous media. Groundwater 54, no. 1: 23-34. https://doi.org/10.1111/gwat.12318.
Zhang, Z., W. Wang, L. Chen, Y. Zhao, K. An, L. Zhang, and H. Liu. 2015. Finite analytic method for solving the unsaturated flow equation. Vadose Zone Journal 14, no. 1: vzj2014.06.0073. https://doi.org/10.2136/vzj2014.06.0073.
Zhang, Z., W. Wang, C. Gong, T. Chyi, J. Yeh, L. Duan, and Z. Wang. 2021. Finite analytic method: Analysis of one-dimensional vertical unsaturated flow in layered soils. Journal of Hydrology 597: 125716. https://doi.org/10.1016/j.jhydrol.2020.125716.
Zhang, Z., W. Wang, C. Gong, T.C.J. Yeh, Z. Wang, Y.L. Wang, and L. Chen. 2018. Finite analytic method for modeling variably saturated flows. Science of the Total Environment 621: 1151-1162. https://doi.org/10.1016/j.scitotenv.2017.10.112.
Zhang, Z., W. Wang, T. Chyi, J. Yeh, L. Chen, Z. Wang, L. Duan, K. An, and C. Gong. 2016. Finite analytic method based on mixed-form Richards' equation for simulating water flow in vadose zone. Journal of Hydrology 537: 146-156. https://doi.org/10.1016/j.jhydrol.2016.03.035.
Zheng, C., M.C. Hill, G. Cao, and R. Ma. 2012. MT3DMS: Model use, calibration, and validation. Transactions of the ASABE 55, no. 4: 1549-1559.
Substance Nomenclature:
0 (Soil)
Entry Date(s):
Date Created: 20211029 Date Completed: 20220331 Latest Revision: 20220401
Update Code:
20250114
DOI:
10.1111/gwat.13144
PMID:
34713447
Database:
MEDLINE
Weitere Informationen
The CPqPy framework coupling COMSOL and PHREEQC based on Python was developed. This framework can achieve the simulation of diversified situations including multi-physics coupling and geochemical reactions of soil and groundwater. The multi-physics coupling models are calculated in COMSOL, whereas PHREEQC was applied to calculate the geochemical models through the Phreeqpy library in Python. Feasibility and accuracy of CPqPy were verified and applied to two cases, including a solute transport model considering equilibrium reaction and ion exchange as well as a reactive transport model of a variable saturation soil considering kinetic reaction. The results show a high degree of credibility of CPqPy. The framework has the advantages of strong portability, and it can be further used in conjunction with multiple Python calculation libraries, which greatly extends the application of the reactive transport model.
(© 2021 National Ground Water Association.)