title: Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations.
abstract: 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. The observed agreement is encouraging and provides guidance for further validation of force-field simulation models for EC and PC solvents.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Tulane University , New Orleans, Louisiana 70118, United States.
authors.forename: Xinli
authors.initials: X
authors.lastname: You
authors.affiliation: Center for Biological and Engineering Sciences, Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.
authors.forename: Mangesh I
authors.initials: MI
authors.lastname: Chaudhari
authors.affiliation: Center for Biological and Engineering Sciences, Sandia National Laboratories , Albuquerque, New Mexico 87185, United States.
authors.forename: Susan B
authors.initials: SB
authors.lastname: Rempe
authors.affiliation: Department of Chemical and Biomolecular Engineering, Tulane University , New Orleans, Louisiana 70118, United States.
authors.forename: Lawrence R
authors.initials: LR
authors.lastname: Pratt