Modeling electrokinetics in ionic liquids: General

Wang, Chao; Bao, Jie; Pan, Wenxiao; Sun, Xin

doi:10.1002/elps.201600455

Modeling electrokinetics in ionic liquids: General

Journal Article · Sat Apr 01 00:00:00 EDT 2017 · Electrophoresis

DOI:https://doi.org/10.1002/elps.201600455· OSTI ID:1357059

Wang, Chao ^[1]; Bao, Jie ^[2]; Pan, Wenxiao ^[3]; Sun, Xin ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Science Directorate
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environment Directorate
Univ. of Wisconsin-Madison, Madison, WI (United States). Dept. of Mechanical Engineering

Using direct numerical simulations, we provide a thorough study regarding the electrokinetics of ionic liquids. In particular, modified Poisson–Nernst–Planck equations are solved to capture the crowding and overscreening effects characteristic of an ionic liquid. For modeling electrokinetic flows in an ionic liquid, the modified Poisson-Nernst-Planck equations are coupled with Navier–Stokes equations to study the coupling of ion transport, hydrodynamics, and electrostatic forces. Specifically, we consider the ion transport between two parallel charged surfaces, charging dynamics in a nanopore, capacitance of electric double-layer capacitors, electroosmotic flow in a nanochannel, electroconvective instability on a plane ion-selective surface, and electroconvective flow on a curved ionselective surface. Lastly, we also discuss how crowding and overscreening and their interplay affect the electrokinetic behaviors of ionic liquids in these application problems.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Fossil Energy (FE); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1357059

Alternate ID(s):: OSTI ID: 1401767
OSTI ID: 1378035

Report Number(s):: PNNL-SA--121684

Journal Information:: Electrophoresis, Journal Name: Electrophoresis Journal Issue: 13-14 Vol. 38; ISSN 0173-0835

Country of Publication:: United States

Language:: English

References (52)

On porous electrodes in electrolyte solutions de Levie, R. Electrochimica Acta, Vol. 8, Issue 10 https://doi.org/10.1016/0013-4686(63)80042-0	journal	October 1963
Lattice Boltzmann equation model for multi-component multi-phase flow with high density ratios Bao, Jie; Schaefer, Laura Applied Mathematical Modelling, Vol. 37, Issue 4 https://doi.org/10.1016/j.apm.2012.04.048	journal	February 2013
Competition between diffusion and electroconvection at an ion-selective surface in intensive current regimes Nikonenko, V. V.; Vasil'eva, V. I.; Akberova, E. M. Advances in Colloid and Interface Science, Vol. 235 https://doi.org/10.1016/j.cis.2016.06.014	journal	September 2016
Desalination at overlimiting currents: State-of-the-art and perspectives Nikonenko, Victor V.; Kovalenko, Anna V.; Urtenov, Mahamet K. Desalination, Vol. 342 https://doi.org/10.1016/j.desal.2014.01.008	journal	June 2014
Double layer in ionic liquids: The nature of the camel shape of capacitance Fedorov, M. V.; Georgi, N.; Kornyshev, A. A. Electrochemistry Communications, Vol. 12, Issue 2 https://doi.org/10.1016/j.elecom.2009.12.019	journal	February 2010
Double layer structure and adsorption/desorption hysteresis of neat ionic liquid on Pt electrode surface — an in-situ IR-visible sum-frequency generation spectroscopic study Zhou, Wei; Inoue, Soya; Iwahashi, Takashi Electrochemistry Communications, Vol. 12, Issue 5 https://doi.org/10.1016/j.elecom.2010.03.003	journal	May 2010
Towards understanding the structure and capacitance of electrical double layer in ionic liquids Fedorov, Maxim V.; Kornyshev, Alexei A. Electrochimica Acta, Vol. 53, Issue 23 https://doi.org/10.1016/j.electacta.2008.02.065	journal	October 2008
Electrochemical Model for Ionic Liquid Electrolytes in Lithium Batteries Yoo, Kisoo; Deshpande, Anirudh; Banerjee, Soumik Electrochimica Acta, Vol. 176 https://doi.org/10.1016/j.electacta.2015.07.003	journal	September 2015
Effects of Operating Temperature on the Electrical Performance of a Li-air Battery operated with Ionic Liquid Electrolyte Yoo, Kisoo; Dive, Aniruddha M.; Kazemiabnavi, Saeed Electrochimica Acta, Vol. 194 https://doi.org/10.1016/j.electacta.2016.02.099	journal	March 2016
Efficiently accounting for ion correlations in electrokinetic nanofluidic devices using density functional theory Gillespie, Dirk; Khair, Aditya S.; Bardhan, Jaydeep P. Journal of Colloid and Interface Science, Vol. 359, Issue 2 https://doi.org/10.1016/j.jcis.2011.03.088	journal	July 2011
Simulation of chaotic electrokinetic transport: Performance of commercial software versus custom-built direct numerical simulation codes Karatay, Elif; Druzgalski, Clara L.; Mani, Ali Journal of Colloid and Interface Science, Vol. 446 https://doi.org/10.1016/j.jcis.2014.12.081	journal	May 2015
A conservative discretization of the Poisson–Nernst–Planck equations on adaptive Cartesian grids Mirzadeh, Mohammad; Gibou, Frédéric Journal of Computational Physics, Vol. 274 https://doi.org/10.1016/j.jcp.2014.06.039	journal	October 2014
A Gouy–Chapman–Stern model of the double layer at a (metal)/(ionic liquid) interface Oldham, Keith B. Journal of Electroanalytical Chemistry, Vol. 613, Issue 2 https://doi.org/10.1016/j.jelechem.2007.10.017	journal	February 2008
Influence of the diffuse double layer on steady-state voltammetry Dickinson, Edmund J. F.; Compton, Richard G. Journal of Electroanalytical Chemistry, Vol. 661, Issue 1 https://doi.org/10.1016/j.jelechem.2011.08.002	journal	October 2011
The multiphysics analysis of the metallic bipolar plate by the electrochemical micro-machining fabrication process Lee, Yu-Ming; Lee, Shuo-Jen; Lee, Chi-Yuan Journal of Power Sources, Vol. 193, Issue 1 https://doi.org/10.1016/j.jpowsour.2009.03.042	journal	August 2009
Role of membrane surface in concentration polarization at cation exchange membranes Ibanez, R.; Stamatialis, D. F.; Wessling, M. Journal of Membrane Science, Vol. 239, Issue 1 https://doi.org/10.1016/j.memsci.2003.12.032	journal	August 2004
Layer-by-Layer Modification of Cation Exchange Membranes Controls Ion Selectivity and Water Splitting Abdu, Said; Martí-Calatayud, Manuel-César; Wong, John Erik ACS Applied Materials & Interfaces, Vol. 6, Issue 3 https://doi.org/10.1021/am4048317	journal	January 2014
Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor Largeot, Celine; Portet, Cristelle; Chmiola, John Journal of the American Chemical Society, Vol. 130, Issue 9 https://doi.org/10.1021/ja7106178	journal	March 2008
Double-Layer in Ionic Liquids: Paradigm Change? Kornyshev, Alexei A. The Journal of Physical Chemistry B, Vol. 111, Issue 20 https://doi.org/10.1021/jp067857o	journal	May 2007
Measurements of Differential Capacitance at Mercury/Room-Temperature Ionic Liquids Interfaces Alam, Muhammad Tanzirul; Islam, Md. Mominul; Okajima, Takeyoshi The Journal of Physical Chemistry C, Vol. 111, Issue 49 https://doi.org/10.1021/jp075808l	journal	December 2007
Density Functional Study of the Electric Double Layer Formed by a High Density Electrolyte Henderson, Douglas; Lamperski, Stanisław; Jin, Zhehui The Journal of Physical Chemistry B, Vol. 115, Issue 44 https://doi.org/10.1021/jp2078105	journal	November 2011
Beyond the Continuum: How Molecular Solvent Structure Affects Electrostatics and Hydrodynamics at Solid–Electrolyte Interfaces Bonthuis, Douwe Jan; Netz, Roland R. The Journal of Physical Chemistry B, Vol. 117, Issue 39 https://doi.org/10.1021/jp402482q	journal	September 2013
Spatial Structure of Electrical Diffuse Layers in Highly Concentrated Electrolytes: A Modified Poisson–Nernst–Planck Approach Yochelis, Arik The Journal of Physical Chemistry C, Vol. 118, Issue 11 https://doi.org/10.1021/jp412616f	journal	March 2014
Differential Capacitance of the Electrical Double Layer in Imidazolium-Based Ionic Liquids: Influence of Potential, Cation Size, and Temperature Lockett, Vera; Sedev, Rossen; Ralston, John The Journal of Physical Chemistry C, Vol. 112, Issue 19 https://doi.org/10.1021/jp7100732	journal	April 2008
Electrical Double-Layer Structure in Ionic Liquids: A Corroboration of the Theoretical Model by Experimental Results Islam, Md. Mominul; Alam, Muhammad Tanzirul; Ohsaka, Takeo The Journal of Physical Chemistry C, Vol. 112, Issue 42 https://doi.org/10.1021/jp8058849	journal	September 2008
Differential Capacitance of Room Temperature Ionic Liquids: The Role of Dispersion Forces Trulsson, Martin; Algotsson, Jenny; Forsman, Jan The Journal of Physical Chemistry Letters, Vol. 1, Issue 8 https://doi.org/10.1021/jz900412t	journal	March 2010
Electric Double Layer at the Interface of Ionic Liquid–Dielectric Liquid under Electric Field Lee, D. W.; Im, D. J.; Kang, I. S. Langmuir, Vol. 29, Issue 6 https://doi.org/10.1021/la3040775	journal	January 2013
Oscillation of Capacitance inside Nanopores Jiang, De-en; Jin, Zhehui; Wu, Jianzhong Nano Letters, Vol. 11, Issue 12 https://doi.org/10.1021/nl202952d	journal	December 2011
Materials for electrochemical capacitors Simon, Patrice; Gogotsi, Yury Nature Materials, Vol. 7, Issue 11 https://doi.org/10.1038/nmat2297	journal	November 2008
Ionic-liquid materials for the electrochemical challenges of the future Armand, Michel; Endres, Frank; MacFarlane, Douglas R. Nature Materials, Vol. 8, Issue 8, p. 621-629 https://doi.org/10.1038/nmat2448	journal	July 2009
Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D. Phys. Chem. Chem. Phys., Vol. 12, Issue 1 https://doi.org/10.1039/B917592J	journal	January 2010
Theory and experiments of concentration polarization and ion focusing at microchannel and nanochannel interfaces Zangle, Thomas A.; Mani, Ali; Santiago, Juan G. Chemical Society Reviews, Vol. 39, Issue 3 https://doi.org/10.1039/b902074h	journal	January 2010
Physical Properties of Ionic Liquids: Database and Evaluation Zhang, Suojiang; Sun, Ning; He, Xuezhong Journal of Physical and Chemical Reference Data, Vol. 35, Issue 4, p. 1475-1517 https://doi.org/10.1063/1.2204959	journal	December 2006
Concentration polarization and second-kind electrokinetic instability at an ion-selective surface admitting normal flow Khair, Aditya S. Physics of Fluids, Vol. 23, Issue 7 https://doi.org/10.1063/1.3605693	journal	July 2011
Direct numerical simulation of electroconvective instability and hydrodynamic chaos near an ion-selective surface Druzgalski, C. L.; Andersen, M. B.; Mani, A. Physics of Fluids, Vol. 25, Issue 11 https://doi.org/10.1063/1.4818995	journal	November 2013
Electrical double layers and differential capacitance in molten salts from density functional theory Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L. The Journal of Chemical Physics, Vol. 141, Issue 5 https://doi.org/10.1063/1.4891368	journal	August 2014
XXXIX. Structure and capacity of electrical double layer Bikerman, J. J. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 33, Issue 220 https://doi.org/10.1080/14786444208520813	journal	May 1942
Electrostatic correlations: from plasma to biology Levin, Yan Reports on Progress in Physics, Vol. 65, Issue 11 https://doi.org/10.1088/0034-4885/65/11/201	journal	September 2002
Beyond Poisson–Boltzmann: fluctuations and fluid structure in a self-consistent theory Buyukdagli, S.; Blossey, R. Journal of Physics: Condensed Matter, Vol. 28, Issue 34 https://doi.org/10.1088/0953-8984/28/34/343001	journal	June 2016
Electro-osmotically induced convection at a permselective membrane Rubinstein, I.; Zaltzman, B. Physical Review E, Vol. 62, Issue 2 https://doi.org/10.1103/PhysRevE.62.2238	journal	August 2000
Diffuse-charge dynamics in electrochemical systems Bazant, Martin Z.; Thornton, Katsuyo; Ajdari, Armand Physical Review E, Vol. 70, Issue 2 https://doi.org/10.1103/PhysRevE.70.021506	journal	August 2004
Electroconvective instability in concentration polarization and nonequilibrium electro-osmotic slip Rubinstein, Isaak; Zaltzman, Boris; Lerman, Irina Physical Review E, Vol. 72, Issue 1 https://doi.org/10.1103/PhysRevE.72.011505	journal	July 2005
Nonlinear dynamics of capacitive charging and desalination by porous electrodes Biesheuvel, P. M.; Bazant, M. Z. Physical Review E, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRevE.81.031502	journal	March 2010
Effects of electrostatic correlations on electrokinetic phenomena Storey, Brian D.; Bazant, Martin Z. Physical Review E, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevE.86.056303	journal	November 2012
Room-Temperature Ionic Liquids: Excluded Volume and Ion Polarizability Effects in the Electrical Double-Layer Structure and Capacitance Lauw, Y.; Horne, M. D.; Rodopoulos, T. Physical Review Letters, Vol. 103, Issue 11 https://doi.org/10.1103/PhysRevLett.103.117801	journal	September 2009
Double Layer in Ionic Liquids: Overscreening versus Crowding Bazant, Martin Z.; Storey, Brian D.; Kornyshev, Alexei A. Physical Review Letters, Vol. 106, Issue 4 https://doi.org/10.1103/PhysRevLett.106.046102	journal	January 2011
Enhanced Charging Kinetics of Porous Electrodes: Surface Conduction as a Short-Circuit Mechanism Mirzadeh, Mohammad; Gibou, Frederic; Squires, Todd M. Physical Review Letters, Vol. 113, Issue 9 https://doi.org/10.1103/PhysRevLett.113.097701	journal	August 2014
Charge Inversion and Flow Reversal in a Nanochannel Electro-osmotic Flow Qiao, R.; Aluru, N. R. Physical Review Letters, Vol. 92, Issue 19 https://doi.org/10.1103/PhysRevLett.92.198301	journal	May 2004
Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Chmiola, J. Science, Vol. 313, Issue 5794 https://doi.org/10.1126/science.1132195	journal	September 2006
Variational charge renormalization in charged systems Netz, R. R.; Orland, H. The European Physical Journal E, Vol. 11, Issue 3 https://doi.org/10.1140/epje/i2002-10159-0	journal	July 2003
Microfluidic Systems with Ion-Selective Membranes Slouka, Zdenek; Senapati, Satyajyoti; Chang, Hsueh-Chia Annual Review of Analytical Chemistry, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-anchem-071213-020155	journal	June 2014
A modified Poisson-Boltzmann theory: Effects of co-solvent polarizability Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G. EPL (Europhysics Letters), Vol. 111, Issue 2 https://doi.org/10.1209/0295-5075/111/28002	journal	July 2015

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