Fast estimation of ion-pairing for screening electrolytes: A cluster can approximate a bulk liquid

Muralidharan, Ajay; Yethiraj, Arun

doi:10.1063/5.0077013

Title: Fast estimation of ion-pairing for screening electrolytes: A cluster can approximate a bulk liquid

Journal Article · 04 February 2022 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0077013 · OSTI ID:1979007

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University of Wisconsin, Madison, WI (United States); Univ. of Wisconsin, Madison, WI (United States)
University of Wisconsin, Madison, WI (United States)

The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for novel electrolytes. We introduce an efficient cluster model to estimate the local ion-pair potential-of-mean-force between ionic solutes in electrolytes. The model incorporates an ion-pair and a few layers of explicit solvent in a gas-phase cluster and leverages an enhanced sampling approach to achieve high efficiency and accuracy. We employ harmonic restraints to prevent solvent escape from the cluster and restrict sampling of large inter-ion distances. We develop a cluster ion-pair sampling tool that implements our cluster model and demonstrate its potential utility for screening simple and poly-electrolyte systems.

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Research Organization:: University of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES); University of Wisconsin

Grant/Contract Number:: SC0017877

OSTI ID:: 1979007

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 156; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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