Nernst-Planck Based Description of Transport, Coulombic Interactions and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments

Massimo Rolle*, Riccardo Sprocati, Matteo Masi, Biao Jin, Muhammad Muniruzzaman

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

423 Downloads (Pure)

Abstract

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 datasets. 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.
Original languageEnglish
JournalWater Resources Research
Volume54
Issue number4
Pages (from-to)3176-3195
ISSN0043-1397
DOIs
Publication statusPublished - 2018

Cite this

@article{67d538b3b12e4c6fbe88abdebf2c1b06,
title = "Nernst-Planck Based Description of Transport, Coulombic Interactions and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments",
abstract = "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 datasets. 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.",
author = "Massimo Rolle and Riccardo Sprocati and Matteo Masi and Biao Jin and Muhammad Muniruzzaman",
year = "2018",
doi = "10.1002/2017WR022344",
language = "English",
volume = "54",
pages = "3176--3195",
journal = "Water Resources Research",
issn = "0043-1397",
publisher = "Wiley-Blackwell",
number = "4",

}

Nernst-Planck Based Description of Transport, Coulombic Interactions and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments. / Rolle, Massimo; Sprocati, Riccardo; Masi, Matteo; Jin, Biao; Muniruzzaman, Muhammad.

In: Water Resources Research, Vol. 54, No. 4, 2018, p. 3176-3195.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Nernst-Planck Based Description of Transport, Coulombic Interactions and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments

AU - Rolle, Massimo

AU - Sprocati, Riccardo

AU - Masi, Matteo

AU - Jin, Biao

AU - Muniruzzaman, Muhammad

PY - 2018

Y1 - 2018

N2 - 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 datasets. 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.

AB - 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 datasets. 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.

U2 - 10.1002/2017WR022344

DO - 10.1002/2017WR022344

M3 - Journal article

VL - 54

SP - 3176

EP - 3195

JO - Water Resources Research

JF - Water Resources Research

SN - 0043-1397

IS - 4

ER -