Ion Transport in the EMITFSI/PVDF System at Different Temperatures: A Molecular Dynamics Simulation.

ABSTRACT: We used all-atom molecular dynamics simulations to study the ion transport in the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide/poly(vinylidene fluoride) (EMITFSI/PVDF) system with 40.05 wt % EMITFSI at different temperatures. The glass-transition temperature (T _g = 204 K) of this system shows a good agreement with the experimental value (200 K). With the increase of temperature, the peaks of the pair correlation function show an increasing trend. Interestingly, the coordination numbers of ion pairs and the degree of independent ion motion are mainly affected by the binding energy between ion pairs as the temperature increases. In addition, the ion transport properties with increasing temperature can be studied by the ion-pair relaxation times, ion-pair li

SUBMITTER: Qu M 

PROVIDER: S-EPMC8945056 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature