The Journal of chemical physics
Optimizing the sensitivity of the instantaneous entropy of mixing.
T Hanke, D Sebastiani
Published: 202610.1063/5.0304658
Abstract
We present a systematic optimization of a recently presented formulation for the calculation of the configurational entropy of mixing of a molecular liquid. The approach is based on the transformation of the particle coordinates to a partial density…
Preview only. Read the full abstract at the source