On standardised moments of force distribution in simple liquids

The force distribution of a tagged atom in a Lennard-Jones fluid in the canonical ensemble is studied with a focus on its dependence on inherent physical parameters: number density ( n ) and temperature ( T ). Utilising structural information from molecular dynamics simulations of the Lennard-Jones...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-03, Vol.24 (9), p.5646-5657
Main Authors: Utterson, Jonathan, Erban, Radek
Format: Article
Language:English
Subjects:
Clustering
Density
Dynamic structural analysis
Force distribution
Low temperature
Mathematical analysis
Molecular dynamics
Molecular Dynamics Simulation
Physical properties
Simulation
Temperature
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Summary:The force distribution of a tagged atom in a Lennard-Jones fluid in the canonical ensemble is studied with a focus on its dependence on inherent physical parameters: number density ( n ) and temperature ( T ). Utilising structural information from molecular dynamics simulations of the Lennard-Jones fluid, explicit analytical expressions for the dependence of standardised force moments on n and T are derived. Leading order behaviour of standardised moments of the force distribution are obtained in the limiting cases of small density ( n → 0) and low temperature ( T → 0), while the variations in the standardised moments are probed for general n and T using molecular dynamics simulations. Clustering effects are seen in molecular dynamics simulations and their effect on these standardised moments is discussed. The force distribution of a tagged atom in a Lennard-Jones fluid in the canonical ensemble is studied with a focus on its dependence on inherent physical parameters: number density ( n ) and temperature ( T ).
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp04056a