Statistical analogues for fundamental equation of state derivatives

Abstract

A generalized methodology for statistical analogues of derivatives of the fundamental equation of state in the microcanonical and canonical ensembles is suggested. Those analogues include rigorous measuring prescriptions for any thermodynamic property in molecular NVE and NVT simulation. In particular, optimal data sets for exhaustive thermodynamic data correlation become rigorously accessible.

Keywords:

• molecular simulation
• entropy derivatives
• Helmholtz energy derivatives
• microcanonical ensemble
• canonical ensemble