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DOI10.1002/2017WR022344
Nernst-Planck-based Description of Transport, Coulombic Interactions, and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments
Rolle, Massimo1; Sprocati, Riccardo1; Masi, Matteo2; Jin, Biao3; Muniruzzaman, Muhammad4
2018-04-01
发表期刊WATER RESOURCES RESEARCH
ISSN0043-1397
EISSN1944-7973
出版年2018
卷号54期号:4页码:3176-3195
文章类型Article
语种英语
国家Denmark; Italy; Peoples R China; Finland
英文摘要

Transport of multicomponent electrolyte solutions in saturated porous media is affected by the electrostatic interactions between charged species. Such Coulombic interactions couple the displacement of the different ions in the pore water and remarkably impact mass transfer not only under diffusion, but also under advection-dominated flow regimes. To accurately describe charge effects in flow-through systems, we propose a multidimensional modeling approach based on the Nernst-Planck formulation of diffusive/dispersive fluxes. The approach is implemented with a COMSOL-PhreeqcRM coupling allowing us to solve multicomponent ionic conservative and reactive transport problems, in domains with different dimensionality (1-D, 2-D, and 3-D), and in homogeneous and heterogeneous media. The Nernst-Planck-based coupling has been benchmarked with analytical solutions, numerical simulations with another code, and high-resolution experimental data sets. The latter include flow-through experiments that have been carried out in this study to explore the effects of electrostatic interactions in fully three-dimensional setups. The results of the simulations show excellent agreement for all the benchmarks problems, which were selected to illustrate the capabilities and the distinct features of the Nernst-Planck-based reactive transport code. The outcomes of this study illustrate the importance of Coulombic interactions during conservative and reactive transport of charged species in porous media and allow the quantification and visualization of the specific contributions to the diffusive/dispersive Nernst-Planck fluxes, including the Fickian component, the term arising from the activity coefficient gradients, and the contribution due to electromigration.


英文关键词reactive transport modeling multicomponent diffusion Nernst-Planck equations COMSOL-PHREEQC coupling electrostatic interactions flow-through experiments
领域资源环境
收录类别SCI-E
WOS记录号WOS:000434186400037
WOS关键词COMPOUND-SPECIFIC DILUTION ; PORE-SCALE ; MULTICOMPONENT DIFFUSION ; TRANSVERSE DISPERSION ; TRANSIENT TRANSPORT ; SOLUTE TRANSPORT ; IONIC TRANSPORT ; FLOW ; IMPACT ; CLAY
WOS类目Environmental Sciences ; Limnology ; Water Resources
WOS研究方向Environmental Sciences & Ecology ; Marine & Freshwater Biology ; Water Resources
引用统计
文献类型期刊论文
条目标识符http://119.78.100.173/C666/handle/2XK7JSWQ/21940
专题资源环境科学
作者单位1.Tech Univ Denmark, Dept Environm Engn, Copenhagen, Denmark;
2.Univ Pisa, Dept Energy Syst Terr & Construct Engn, Pisa, Italy;
3.Chinese Acad Sci, Guangzhou Inst Geochem, State Key Lab Organ Geochem, Guangzhou, Guangdong, Peoples R China;
4.Geol Survey Finland, Kuopio, Finland
推荐引用方式
GB/T 7714
Rolle, Massimo,Sprocati, Riccardo,Masi, Matteo,et al. Nernst-Planck-based Description of Transport, Coulombic Interactions, and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments[J]. WATER RESOURCES RESEARCH,2018,54(4):3176-3195.
APA Rolle, Massimo,Sprocati, Riccardo,Masi, Matteo,Jin, Biao,&Muniruzzaman, Muhammad.(2018).Nernst-Planck-based Description of Transport, Coulombic Interactions, and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments.WATER RESOURCES RESEARCH,54(4),3176-3195.
MLA Rolle, Massimo,et al."Nernst-Planck-based Description of Transport, Coulombic Interactions, and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments".WATER RESOURCES RESEARCH 54.4(2018):3176-3195.
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