The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells

Martin B. Sweatman; Alexander Atamas; Jean-Marc Leyssale

doi:10.1063/1.3039190

The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells

Martin B. Sweatman, Alexander Atamas, Jean-Marc Leyssale

Chemical And Process Engineering

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Abstract

The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N2 and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.

Original language	English
Pages (from-to)	024101-024101-9
Number of pages	9
Journal	Journal of Chemical Physics
Volume	130
Issue number	2
DOIs	https://doi.org/10.1063/1.3039190
Publication status	Published - Jan 2009

Keywords

entropy
free energy
Lennard-Jones potential
monte carlo methods
nitrogen

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10.1063/1.3039190

strathprints013468Accepted author manuscript, 147 KB

IMPROVED MONTE-CARLO SIMULATION TECHNIQUES FOR CLASSICAL CRYSTALLINE SOLIDS, INCLUDING CONFINED CRYSTALS
Sweatman, M.
Project: Research

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abstract = "The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N2 and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.",

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AB - The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N2 and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.

KW - entropy

KW - free energy

KW - Lennard-Jones potential

KW - monte carlo methods

KW - nitrogen

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The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells

Abstract

Keywords

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IMPROVED MONTE-CARLO SIMULATION TECHNIQUES FOR CLASSICAL CRYSTALLINE SOLIDS, INCLUDING CONFINED CRYSTALS

Cite this