Partition function for a simple liquid using cell theory parametrized by computer simulation

Richard H. Henchman

doi:10.1063/1.1578622

Partition function for a simple liquid using cell theory parametrized by computer simulation

Richard H. Henchman

Research output: Contribution to journal › Article › peer-review

Abstract

A method is put forward to calculate the partition function of a Lennard-Jones liquid from a single N-V-T MD simulation. From this partition function, the free energy, internal energy, and entropy are derived using cell theory. The theory addresses the main shortcomings of cell theory.

Original language	English
Pages (from-to)	400-406
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	1
DOIs	https://doi.org/10.1063/1.1578622
Publication status	Published - 1 Jul 2003

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Partition function for a simple liquid using cell theory parametrized by computer simulation

Abstract

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