Journal
MOLECULAR PHYSICS
Volume 110, Issue 24, Pages 3041-3052Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2012.695032
Keywords
molecular simulation; entropy derivatives; Helmholtz energy derivatives; microcanonical ensemble; canonical ensemble
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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.
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