Entropy of Simulated Liquids Using Multiscale Cell Correlation.

ABSTRACT: Accurately calculating the entropy of liquids is an important goal, given that many processes take place in the liquid phase. Of almost equal importance is understanding the values obtained. However, there are few methods that can calculate the entropy of such systems, and fewer still to make sense of the values obtained. We present our multiscale cell correlation (MCC) method to calculate the entropy of liquids from molecular dynamics simulations. The method uses forces and torques at the molecule and united-atom levels and probability distributions of molecular coordinations and conformations. The main differences with previous work are the consistent treatment of the mean-field cell approximation to the approriate degrees of freedom, the separation of the force and torque covariance mat

SUBMITTER: Ali HS 

PROVIDER: S-EPMC7515279 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature