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Title: Dielectric relaxation of ethylene carbonate and propylene carbonate from molecular dynamics simulations

Ethylene carbonate (EC) and propylene carbonate (PC) are widely used solvents in lithium (Li)-ion batteries and supercapacitors. Ion dissolution and diffusion in those media are correlated with solvent dielectric responses. Here, we use all-atom molecular dynamics simulations of the pure solvents to calculate dielectric constants and relaxation times, and molecular mobilities. The computed results are compared with limited available experiments to assist more exhaustive studies of these important characteristics. As a result, the observed agreement is encouraging and provides guidance for further validation of force-field simulation models for EC and PC solvents.
Authors:
 [1] ;  [2] ;  [2] ;  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Tulane Univ., New Orleans, LA (United States)
Publication Date:
OSTI Identifier:
1238653
Report Number(s):
SAND--2015-8441J
Journal ID: ISSN 1520-6106; 607312
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 50; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY