Entropy approximations for simple fluids
Creators
- 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 -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 -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
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- Subject category
- S97: MATHEMATICAL METHODS AND COMPUTING; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- APPROXIMATIONS; CONFIGURATION; DENSITY; DISTRIBUTION; DISTRIBUTION FUNCTIONS; ENTROPY; EXPANSION; FLUIDS; INTERPOLATION; LIQUIDS; MANY-BODY PROBLEM; PROBABILITY; SERIES EXPANSION
- Descriptors DEC
- CALCULATION METHODS; FLUIDS; FUNCTIONS; MATHEMATICAL SOLUTIONS; NUMERICAL SOLUTION; PHYSICAL PROPERTIES; THERMODYNAMIC PROPERTIES
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