Simulations of dielectric constants and viscosities of organic electrolytes by quantum mechanics and molecular dynamics

Abstract Dielectric constants and viscosities are important physical properties of organic electrolytes. Therefore, predicting these properties by practical computer simulations is valuable for developing new batteries. Here, a combination of quantum mechanical calculations and molecular dynamics simulations was used to predict these properties for 17 electrolytes. The computed results were assembled using the Kirkwood-Onsager and the Green-Kubo relational equation to obtain the dielectric constants and viscosities, respectively. In particular, Kirkwood's g-factors were derived based on the method developed by Zhang et al. in 2016. The coefficients of determination (R2) for the dielectric constants and viscosities were calculated to be 0.9875 and 0.9230, respectively. It was confirmed that both quantum mechanical calculations for electric properties and molecular dynamics simulations for macroscopic effects can well reproduce the abovementioned properties for a wide range of organic electrolytes.