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

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
 [1];  [2];  [2];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Tulane Univ., New Orleans, LA (United States)
+ Show Author Affiliations

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.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1238653
Report Number(s):
SAND-2015-8441J; 607312
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 119, Issue 50; ISSN 1520-6106
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 40 works
Citation information provided by
Web of Science

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journal October 1952

Cited By (9)

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions journal February 2018
Structure and dynamics in the lithium solvation shell of nonaqueous electrolytes journal April 2019
Structure and polarization near the Li + ion in ethylene and propylene carbonates journal October 2017
Li + solvation and kinetics of Li + –BF 4 − /PF 6 − ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories journal October 2017
Molecular Simulation Results on Charged Carbon Nanotube Forest‐Based Supercapacitors journal March 2018
“Star” morphologies of charged nanodrops comprised of conformational isomers journal January 2018
Reversible phase transition and switchable dielectric behaviors triggered by rotation and order-disorder motions of crowns journal January 2018
Dendrite formation in silicon anodes of lithium-ion batteries journal January 2018
Electric noise spectra of a near-surface nitrogen vacancy center diamond with a protective layer text January 2018

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY