Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R.; Rempe, Susan B.

doi:10.1007/s41061-018-0187-2

Title: Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

Journal Article · Mon Feb 12 00:00:00 EST 2018 · Topics in Current Chemistry

DOI:https://doi.org/10.1007/s41061-018-0187-2· OSTI ID:1420188

Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R.; Rempe, Susan B.

Here, progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li⁺ deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li⁺ ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and ab initio molecular dynamics simulations, and also experimental results on Li⁺ thermodynamics and transport in EC/PC solutions. Application of such models to the mechanism of Li⁺ transport in glassy SEI models emphasizes the advantage of long time-scale molecular dynamics studies of these non-equilibrium materials.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC04-94AL85000; NA-0003525; AC02-05CH11231; 7060634; AC52-06NA25296

OSTI ID:: 1420188

Alternate ID(s):: OSTI ID: 1474049

Report Number(s):: SAND2018-10159J; 7; PII: 187

Journal Information:: Topics in Current Chemistry, Journal Name: Topics in Current Chemistry Vol. 376 Journal Issue: 2; ISSN 2365-0869

Publisher:: SpringerCopyright Statement

Country of Publication:: Switzerland

Language:: English

Citation Metrics:

Cited by: 14 works

Citation information provided by
Web of Science

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Is Water the Universal Solvent for Life? Pohorille, A.; Pratt, L. R. Origins of Life and Evolution of Biospheres, Vol. 42, Issue 5 https://doi.org/10.1007/s11084-012-9301-6	journal	October 2012
Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate Arslanargin, Ayse; Powers, August; Beck, Thomas L. The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b06891	journal	August 2015

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36 MATERIALS SCIENCE
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