Published March 26, 2024 | Version v1
Journal article

Entropy approximations for simple fluids

  • 1. Physics Department, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA; University of Science and Technology of China, Hefei 230026, China; and Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215213, China
  • 2. Physics Department, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA

Description

Liquid state entropy formulas based on configurational probability distributions are examined for Lennard-Jones fluids across a range temperatures and densities. These formulas are based on expansions of the entropy in a series of n-body distribution functions. We focus on two special cases. One, which we term the "perfect gas" series, starts with the entropy of an ideal gas; the other, which we term the "dense liquid" series, removes a many-body contribution from the ideal gas entropy and reallocates it among the subsequent n-body terms. We show that the perfect gas series is most accurate at low density, while the dense liquid series is most accurate at high density. We propose empirical interpolation methods that are capable of connecting the two series and giving consistent predictions in most situations.

Additional details

Identifiers

DOI
10.1103/PhysRevE.109.034130;
arXiv
arXiv:2312.10474;
Crossref Funder ID
10.13039/100000015; 10.13039/100017223;

Publishing Information

Journal Title
Physical Review E
Journal Volume
109
Journal Issue
3
Journal Page Range
8 pgs.
ISSN
1089-3787

Optional Information

Copyright
©2024 American Physical Society
Contract/Grant/Project number
DE-SC0014506; DE-AC02-05CH11231; BES-ERCAP24744
Notes
Record automatically processed
Funding organization
U.S. Department of Energy; National Energy Research Scientific Computing Center