Thermodynamic and dynamic properties in binary mixtures of propylene carbonate with dimethyl carbonate and ethylene carbonate

Abstract

Molecular dynamics simulations of binary mixtures of propylene carbonate (PC)+dimethyl carbonate (DMC) and PC+ethylene carbonate (EC) with various compositions were performed to study thermodynamic and dynamic properties such as density, dielectric constant and self-diffusion coefficient. For a better understanding of the thermodynamic behavior of the mixtures, the excess molar volume and excess dielectric constant with the various mole fractions were calculated. In addition, a computational approach of the Molecular Dynamics with Electronic Continuum (MDEC) model combined with density functional theory was used to determine the dielectric constants. Fair agreement was found between the results from our simulations and available experimental data. By comparison of the two mixtures observed in various mole fractions, the thermodynamic and dynamic behaviors of PC+DMC were highly asymmetrical whereas those of PC+EC were nearly symmetrical.