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Modeling multicomponent ionic transport in groundwater with IPhreeqc coupling: Electrostatic interactions and geochemical reactions in homogeneous and heterogeneous domains

机译：利用Iphreeqc耦合模拟地下水中的多组分离子迁移：均相和异质域中的静电相互作用和地球化学反应

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The key role of small-scale processes like molecular diffusion and electrochemical migration has been increasingly recognized in multicomponent reactive transport in saturated porous media. In this study, we propose a two-dimensional multicomponent reactive transport model taking into account the electrostatic interactions during transport of charged ions in physically and chemically heterogeneous porous media. The modeling approach is based on the local charge balance and on the description of compound-specific and spatially variable diffusive/dispersive fluxes. The multicomponent ionic transport code is coupled with the geochemical code PHREEQC-3 by utilizing the IPhreeqc module, thus enabling to perform the geochemical calculations included in the PHREEQC's reaction package. The multicomponent reactive transport code is benchmarked with different 1-D and 2-D transport problems. Successively, conservative and reactive transport examples are presented to demonstrate the capability of the proposed model to simulate transport of charged species in heterogeneous porous media with spatially variable physical and chemical properties. The results reveal that the Coulombic cross-coupling between dispersive fluxes can significantly influence conservative as well as reactive transport of charged species both at the laboratory and at the field scale.
机译：在饱和多孔介质中的多组分反应性输运中，越来越多地认识到了诸如分子扩散和电化学迁移等小规模过程的关键作用。在这项研究中，我们提出了一个二维多组分反应性迁移模型，该模型考虑了物理和化学非均质多孔介质中带电离子传输过程中的静电相互作用。该建模方法基于局部电荷平衡以及化合物特定的和空间可变的扩散/分散通量的描述。利用IPhreeqc模块，将多组分离子迁移代码与地球化学代码PHREEQC-3耦合，从而能够执行PHREEQC反应包中包含的地球化学计算。多组分反应性运输代码以不同的一维和二维运输问题为基准。继而，提出了保守的和反应性的运输实例，以证明所提出的模型模拟具有空间可变的物理和化学性质的非均质多孔介质中带电物质的运输的能力。结果表明，分散通量之间的库仑交叉耦合可以在实验室和现场范围内显着影响带电物质的保守以及反应性传输。

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