Dielectric constants of binary mixtures of propylene carbonate with dimethyl carbonate and ethylene carbonate from molecular dynamics simulation: comparison between non-polarizable and polarizable force fields

Abstract

Using non-polarizable and polarizable molecular dynamics simulations, binary mixtures of propylene carbonate + dimethyl carbonate and propylene carbonate + ethylene carbonate with various compositions were investigated. The polarizable model produces more reasonable estimation of dielectric constants than the non-polarizable model; however, combining the electronic continuum model with the non-polarizable MD improves the comparison between the two models. Fair agreement was found between the results from these simulations and available experimental data. In addition, for a better understanding of the mixing behaviour, the excess dielectric constants over the entire composition were calculated. By comparison of the two mixtures in various mole fractions, distinctive mixing behaviours of propylene carbonate + dimethyl carbonate (poorly symmetric mixture) and propylene carbonate + ethylene carbonate (highly symmetric mixture) were observed.

Keywords:

• dielectric constant
• polarizable/non-polarizable molecular dynamics
• ethylene carbonate
• dimethyl carbonate

Acknowledgments