GeoChemFoam: Direct Modelling of Multiphase Reactive Transport in Real Pore Geometries with Equilibrium Reactions
GeoChemFoam: Direct Modelling of Multiphase Reactive Transport in Real Pore Geometries with Equilibrium Reactions
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DOI：
10.1007/s11242-021-01661-8
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发表时间：
2021-08-11
影响因子：
2.7
通讯作者：
Menke, Hannah P.
中科院分区：
文献类型：
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作者：
Maes, Julien;Menke, Hannah P.
GeoChemFoam 是一个基于 OpenFOAM 的开源工具箱，其中包括一系列附加包，可解决各种流动过程，从具有界面传递的多相传输，到多尺度多孔介质中的单相流，再到具有矿物溶解的反应传输。在本文中，我们提出了一种新颖的多相反应输运求解器，用于模拟复杂的孔隙几何形状，包括微流体装置和微 CT 图像，及其在 GeoChemFoam 中的实现。地球化学模型包括本体和表面平衡反应。使用流体体积法求解多相流，使用连续物质传递法求解物质传递。反应输运方程采用顺序算子分裂法求解，输运步骤使用GeoChemFoam求解，反应步骤使用美国地质调查局的地球化学软件Phreeqc求解。通过与一维和二维几何结构的解析解进行比较，验证了模型及其实现。然后，我们模拟了两个测试孔隙几何形状中的多相反应输运：3D 孔隙腔和 Bentheimer 砂岩的 3D 微 CT 图像。在每种情况下，我们都表明孔隙尺度模拟结果可用于开发比标准宏观尺度平衡模型更准确的放大模型。
GeoChemFoam is an open-source OpenFOAM-based toolbox that includes a range of additional packages that solve various flow processes from multiphase transport with interface transfer, to single-phase flow in multiscale porous media, to reactive transport with mineral dissolution. In this paper, we present a novel multiphase reactive transport solver for simulations on complex pore geometries, including microfluidic devices and micro-CT images, and its implementation in GeoChemFoam. The geochemical model includes bulk and surface equilibrium reactions. Multiphase flow is solved using the Volume-Of-Fluid method, and the transport of species is solved using the continuous species transfer method. The reactive transport equations are solved using a sequential operator splitting method, with the transport step solved using GeoChemFoam, and the reaction step solved using Phreeqc, the US geological survey's geochemical software. The model and its implementation are validated by comparison with analytical solutions in 1D and 2D geometries. We then simulate multiphase reactive transport in two test pore geometries: a 3D pore cavity and a 3D micro-CT image of Bentheimer sandstone. In each case, we show the pore-scale simulation results can be used to develop upscaled models that are significantly more accurate than standard macro-scale equilibrium models.