Numerical modeling of ion transport and adsorption in porous media: A pore-scale study for capacitive deionization desalination

Liu, Min; Kang, Qinjun; Komini Babu, Siddharth; Waugh, John Bruce; Spendelow, Jacob Schatz

doi:10.1016/j.desal.2021.115520

Title: Numerical modeling of ion transport and adsorption in porous media: A pore-scale study for capacitive deionization desalination

Journal Article · 05 January 2022 · Desalination

DOI: https://doi.org/10.1016/j.desal.2021.115520 · OSTI ID:1846142

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Vanderbilt Univ., Nashville, TN (United States)

In this report a pore-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). The Stokes equation governing water flow is solved using the lattice Boltzmann method and Nernst-Planck equation describing ion transport is solved using the finite volume method. The ion adsorption process is considered at the surface of carbon electrodes. After validation against analytical solutions and published results, the model is used to study the coupled water flow, ion transport and adsorption in both two-dimensional and three-dimensional porous CDI electrodes at the pore scale. The effect of electrode microstructure, electrical potential and flow velocity on the adsorption processes is quantitatively investigated, and the relative importance of various parameters is determined. The presented model can be a powerful numerical tool to quantitatively analyze ion transport and adsorption in porous electrodes, and may provide useful information for the design and optimization of CDI electrodes and operating conditions for desired desalination efficiency, water throughput and cost.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1846142

Report Number(s):: LA-UR-20-25564

Journal Information:: Desalination, Journal Name: Desalination Vol. 526; ISSN 0011-9164

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (39)

Restricted diffusion in liquids within fine pores Satterfield, Charles N.; Colton, Clark K.; Pitcher, Wayne H. AIChE Journal, Vol. 19, Issue 3 https://doi.org/10.1002/aic.690190332	journal	May 1973
Modeling diffusion processes in the presence of a diffuse layer at charged mineral surfaces: a benchmark exercise Tournassat, Christophe; Steefel, Carl I. Computational Geosciences https://doi.org/10.1007/s10596-019-09845-4	journal	September 2019
Numerical Simulation of Reactive Transport on Micro-CT Images Mostaghimi, Peyman; Liu, Min; Arns, Christoph H. Mathematical Geosciences, Vol. 48, Issue 8 https://doi.org/10.1007/s11004-016-9640-3	journal	July 2016
Electrosorptive removal of salt ions from water by membrane capacitive deionization (MCDI): characterization, adsorption equilibrium, and kinetics Li, Guiju; Cai, Wenbo; Zhao, Ruihua Environmental Science and Pollution Research, Vol. 26, Issue 17 https://doi.org/10.1007/s11356-019-05147-5	journal	April 2019
Pore-scale study of effects of macroscopic pores and their distributions on reactive transport in hierarchical porous media Chen, Li; Zhang, Ruiyuan; Min, Ting Chemical Engineering Journal, Vol. 349 https://doi.org/10.1016/j.cej.2018.05.106	journal	October 2018
High-resolution pore-scale simulation of dissolution in porous media Liu, Min; Mostaghimi, Peyman Chemical Engineering Science, Vol. 161 https://doi.org/10.1016/j.ces.2016.12.064	journal	April 2017
Grain-scale study of the grain boundary effect on UO2 fuel oxidation and fission gas release under reactor conditions Liu, Min; Kang, Qinjun; Xu, Hongwu Chemical Engineering Science, Vol. 229 https://doi.org/10.1016/j.ces.2020.116026	journal	January 2021
Kinetics of adsorption and desorption of Pb(II) in aqueous solution on activated carbon by two-site adsorption model Machida, M.; Kikuchi, Y.; Aikawa, M. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 240, Issue 1-3 https://doi.org/10.1016/j.colsurfa.2004.04.046	journal	June 2004
An evaluation of lattice Boltzmann schemes for porous medium flow simulation Pan, Chongxun; Luo, Li-Shi; Miller, Cass T. Computers & Fluids, Vol. 35, Issue 8-9 https://doi.org/10.1016/j.compfluid.2005.03.008	journal	September 2006
A general model for the permeability of fibrous porous media based on fluid flow simulations using the lattice Boltzmann method Nabovati, Aydin; Llewellin, Edward W.; Sousa, Antonio C. M. Composites Part A: Applied Science and Manufacturing, Vol. 40, Issue 6-7 https://doi.org/10.1016/j.compositesa.2009.04.009	journal	July 2009
Modelling uranium dioxide corrosion under repository conditions: A pore-scale study of the chemical and thermal processes Liu, Min; Kang, Qinjun; Xu, Hongwu Corrosion Science, Vol. 167 https://doi.org/10.1016/j.corsci.2020.108530	journal	May 2020
Capacitive deionization (CDI) for desalination and water treatment — past, present and future (a review) Oren, Yoram Desalination, Vol. 228, Issue 1-3 https://doi.org/10.1016/j.desal.2007.08.005	journal	August 2008
Application of Capacitive Deionisation in water desalination: A review AlMarzooqi, Faisal A.; Al Ghaferi, Amal A.; Saadat, Irfan Desalination, Vol. 342 https://doi.org/10.1016/j.desal.2014.02.031	journal	June 2014
Energy consumption analysis of constant voltage and constant current operations in capacitive deionization Qu, Yatian; Campbell, Patrick G.; Gu, Lei Desalination, Vol. 400 https://doi.org/10.1016/j.desal.2016.09.014	journal	December 2016
Origin of structural parameter inconsistency in forward osmosis models: A pore-scale CFD study Kang, Peter K.; Lee, Woonghee; Lee, Seockheon Desalination, Vol. 421 https://doi.org/10.1016/j.desal.2017.05.018	journal	November 2017
A direct comparison of flow-by and flow-through capacitive deionization Remillard, E. Marielle; Shocron, Amit N.; Rahill, John Desalination, Vol. 444 https://doi.org/10.1016/j.desal.2018.01.018	journal	October 2018
A parametric study of multiscale transport phenomena and performance characteristics of capacitive deionization systems Salamat, Yasamin; Hidrovo, Carlos H. Desalination, Vol. 438 https://doi.org/10.1016/j.desal.2018.03.022	journal	July 2018
Reverse osmosis desalination: A state-of-the-art review Qasim, Muhammad; Badrelzaman, Mohamed; Darwish, Noora N. Desalination, Vol. 459 https://doi.org/10.1016/j.desal.2019.02.008	journal	June 2019
Pore-scale study of multiphase reactive transport in fibrous electrodes of vanadium redox flow batteries Chen, Li; He, YaLing; Tao, Wen-Quan Electrochimica Acta, Vol. 248 https://doi.org/10.1016/j.electacta.2017.07.086	journal	September 2017
Pore-scale study of dynamic ion adsorption process in porous electrodes of capacitive deionization using lattice Boltzmann method Liu, Rui; Yao, Shouguang; Li, Yu International Journal of Heat and Mass Transfer, Vol. 135 https://doi.org/10.1016/j.ijheatmasstransfer.2019.01.149	journal	June 2019
Pore-scale modeling of competitive adsorption in porous media Ryan, Emily M.; Tartakovsky, Alexandre M.; Amon, Cristina Journal of Contaminant Hydrology, Vol. 120-121 https://doi.org/10.1016/j.jconhyd.2010.06.008	journal	March 2011
Lattice Boltzmann simulation of gas–solid adsorption processes at pore scale level Zhou, L.; Qu, Z. G.; Chen, L. Journal of Computational Physics, Vol. 300 https://doi.org/10.1016/j.jcp.2015.08.014	journal	November 2015
Significance of the micropores electro-sorption resistance in capacitive deionization systems Salamat, Yasamin; Hidrovo, Carlos H. Water Research, Vol. 169 https://doi.org/10.1016/j.watres.2019.115286	journal	February 2020
Characterization of Resistances of a Capacitive Deionization System Qu, Yatian; Baumann, Theodore F.; Santiago, Juan G. Environmental Science & Technology, Vol. 49, Issue 16 https://doi.org/10.1021/acs.est.5b02542	journal	August 2015
Cost Comparison of Capacitive Deionization and Reverse Osmosis for Brackish Water Desalination Liu, Xitong; Shanbhag, Sneha; Bartholomew, Timothy V. ACS ES&T Engineering, Vol. 1, Issue 2 https://doi.org/10.1021/acsestengg.0c00094	journal	October 2020
Water Desalination Using Capacitive Deionization with Microporous Carbon Electrodes Porada, S.; Weinstein, L.; Dash, R. ACS Applied Materials & Interfaces, Vol. 4, Issue 3 https://doi.org/10.1021/am201683j	journal	February 2012
Accelerating charging dynamics in subnanometre pores Kondrat, Svyatoslav; Wu, Peng; Qiao, Rui Nature Materials, Vol. 13, Issue 4 https://doi.org/10.1038/nmat3916	journal	March 2014
Ion adsorption-induced wetting transition in oil-water-mineral systems Mugele, Frieder; Bera, Bijoyendra; Cavalli, Andrea Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep10519	journal	May 2015
Design of graphene-coated hollow mesoporous carbon spheres as high performance electrodes for capacitive deionization Wang, Hui; Shi, Liyi; Yan, Tingting J. Mater. Chem. A, Vol. 2, Issue 13 https://doi.org/10.1039/C3TA15152B	journal	January 2014
Review on carbon-based composite materials for capacitive deionization Liu, Yong; Nie, Chunyang; Liu, Xinjuan RSC Advances, Vol. 5, Issue 20 https://doi.org/10.1039/C4RA14447C	journal	January 2015
Numerical Calculation of Time-Dependent Viscous Incompressible Flow of Fluid with Free Surface Harlow, Francis H.; Welch, J. Eddie Physics of Fluids, Vol. 8, Issue 12 https://doi.org/10.1063/1.1761178	journal	January 1965
Nanostructured materials for water desalination Humplik, T.; Lee, J.; O’Hern, S. C. Nanotechnology, Vol. 22, Issue 29 https://doi.org/10.1088/0957-4484/22/29/292001	journal	June 2011
Recovery of the Navier-Stokes equations using a lattice-gas Boltzmann method Chen, Hudong; Chen, Shiyi; Matthaeus, William H. Physical Review A, Vol. 45, Issue 8 https://doi.org/10.1103/PhysRevA.45.R5339	journal	April 1992
Simulation of multicomponent fluids in complex three-dimensional geometries by the lattice Boltzmann method Martys, Nicos S.; Chen, Hudong Physical Review E, Vol. 53, Issue 1 https://doi.org/10.1103/PhysRevE.53.743	journal	January 1996
Cross-property correlations and permeability estimation in sandstone Arns, Christoph; Knackstedt, Mark; Martys, Nicos Physical Review E, Vol. 72, Issue 4 https://doi.org/10.1103/PhysRevE.72.046304	journal	October 2005
Permeability of Three-Dimensional Random Fiber Webs Koponen, A.; Kandhai, D.; Hellén, E. Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.716	journal	January 1998
Desalination by Capacitive Deionization with Carbon-Based Materials as Electrode: a Review Huang, Wei; Zhang, Yimin; Bao, Shenxu Surface Review and Letters, Vol. 20, Issue 06 https://doi.org/10.1142/S0218625X13300050	journal	December 2013
Upscaling Transport of Adsorbing Solutes in Porous Media: Pore-Network Modeling Raoof, Amir; Hassanizadeh, S. Majid; Leijnse, Anton Vadose Zone Journal, Vol. 9, Issue 3 https://doi.org/10.2136/vzj2010.0026	journal	January 2010
Reactive Transport Modeling of Coupled Processes in Nanoporous Media Tournassat, Christophe; Steefel, Carl I. Reviews in Mineralogy and Geochemistry, Vol. 85, Issue 1 https://doi.org/10.2138/rmg.2019.85.4	journal	September 2019

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