Entropy of Simulated Liquids Using Multiscale Cell Correlation
AbstractAccurately 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 matrices, and the inclusion of conformation correlation for molecules with multiple dihedrals. MCC is applied to a broader set of 56 important industrial liquids modeled using the Generalized AMBER Force Field (GAFF) and Optimized Potentials for Liquid Simulations (OPLS) force fields with 1.14*CM1A charges. Unsigned errors versus experimental entropies are 8.7 J K
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Ali, H.S.; Higham, J.; Henchman, R.H. Entropy of Simulated Liquids Using Multiscale Cell Correlation. Entropy 2019, 21, 750.
Ali HS, Higham J, Henchman RH. Entropy of Simulated Liquids Using Multiscale Cell Correlation. Entropy. 2019; 21(8):750.Chicago/Turabian Style
Ali, Hafiz S.; Higham, Jonathan; Henchman, Richard H. 2019. "Entropy of Simulated Liquids Using Multiscale Cell Correlation." Entropy 21, no. 8: 750.
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