Structure of an electric double layer containing a 2:2 valency dimer electrolyte

Silvestre-Alcantara, Whasington; Henderson, Douglas; Wu, Jianzhong; Kaja, Monika; Lamperski, Stanisław; Bhuiyan, Lutful Bari

doi:10.1016/j.jcis.2014.11.070

Title: Structure of an electric double layer containing a 2:2 valency dimer electrolyte

Journal Article · Fri Dec 05 00:00:00 EST 2014 · Journal of Colloid and Interface Science

DOI:https://doi.org/10.1016/j.jcis.2014.11.070· OSTI ID:1265471

Silvestre-Alcantara, Whasington ^[1]; Henderson, Douglas ^[2]; Wu, Jianzhong ^[3]; Kaja, Monika ^[4]; Lamperski, Stanisław ^[4]; Bhuiyan, Lutful Bari ^[1]

Univ. of Puerto Rico, San Juan, PR (United States)
Brigham Young Univ., Provo, UT (United States)
Univ. of California, Riverside, CA (United States)
Adam Mickiewicz Univ., Poznan (Poland)

In this study, the structure of a planar electric double layer formed by a 2:2 valency dimer electrolyte in the vicinity of a uniformly charged planar hard electrode is investigated using density functional theory and Monte Carlo simulations. The dimer electrolyte consists of a mixture of charged divalent dimers and charged divalent monomers in a dielectric continuum. A dimer is constructed by two tangentially tethered rigid spheres, one of which is divalent and positively charged and the other neutral, whereas the monomer is a divalent and negatively charged rigid sphere. The density functional theory reproduces well the simulation results for (i) the singlet distributions of the various ion species with respect to the electrode, and (ii) the mean electrostatic potential. Lastly, comparison with earlier results for a 2:1/1:2 dimer electrolyte shows that the double layer structure is similar when the counterion has the same valency.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1265471

Alternate ID(s):: OSTI ID: 1246731

Journal Information:: Journal of Colloid and Interface Science, Vol. 449, Issue C; ISSN 0021-9797

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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A classical density functional theory for the asymmetric restricted primitive model of ionic liquids Lu, Hongduo; Nordholm, Sture; Woodward, Clifford E. The Journal of Chemical Physics, Vol. 148, Issue 19 https://doi.org/10.1063/1.5013134	journal	May 2018
Ionic liquid interface at an electrode: simulations of electrochemical properties using an asymmetric restricted primitive model Lu, Hongduo; Nordholm, Sture; Woodward, Clifford E. Journal of Physics: Condensed Matter, Vol. 30, Issue 7 https://doi.org/10.1088/1361-648x/aaa524	journal	January 2018
Structure and capacitance of an electric double layer formed by fused dimer cations and monomer anions: a Monte Carlo simulation study Silvestre-Alcantara, Whasington; Kaja, Monika; Henderson, Douglas Molecular Physics, Vol. 114, Issue 1 https://doi.org/10.1080/00268976.2015.1083132	journal	September 2015
Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores Yang, Guomin; Neretnieks, Ivars; Holmboe, Michael The Journal of Chemical Physics, Vol. 147, Issue 8 https://doi.org/10.1063/1.4992001	journal	August 2017

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