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

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

Research output: Contribution to journal › Article

4 Citations (Scopus)

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.
LanguageEnglish
Pages024101-024101-9
Number of pages9
JournalJournal of Chemical Physics
Volume130
Issue number2
DOIs
Publication statusPublished - Jan 2009

Fingerprint

rigid structures
Thermodynamics
thermodynamics
Free energy
plastics
free energy
Plastics
simulation
Monte Carlo simulation

Keywords

  • entropy
  • free energy
  • Lennard-Jones potential
  • monte carlo methods
  • nitrogen

Cite this

Sweatman, Martin B. ; Atamas, Alexander ; Leyssale, Jean-Marc. / The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells. In: Journal of Chemical Physics. 2009 ; Vol. 130, No. 2. pp. 024101-024101-9.
@article{d2f3990a22f74029b757b9c75d4a90b4,
title = "The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells",
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.",
keywords = "entropy, free energy, Lennard-Jones potential, monte carlo methods, nitrogen",
author = "Sweatman, {Martin B.} and Alexander Atamas and Jean-Marc Leyssale",
year = "2009",
month = "1",
doi = "10.1063/1.3039190",
language = "English",
volume = "130",
pages = "024101--024101--9",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
number = "2",

}

Sweatman, MB, Atamas, A & Leyssale, J-M 2009, 'The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells' Journal of Chemical Physics, vol. 130, no. 2, pp. 024101-024101-9. https://doi.org/10.1063/1.3039190

The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells. / Sweatman, Martin B.; Atamas, Alexander; Leyssale, Jean-Marc.

In: Journal of Chemical Physics, Vol. 130, No. 2, 01.2009, p. 024101-024101-9.

Research output: Contribution to journal › Article

TY - JOUR

T1 - The self-referential method for linear rigid bodies

T2 - Journal of Chemical Physics

AU - Sweatman, Martin B.

AU - Atamas, Alexander

AU - Leyssale, Jean-Marc

PY - 2009/1

Y1 - 2009/1

N2 - 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.

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

U2 - 10.1063/1.3039190

DO - 10.1063/1.3039190

M3 - Article

VL - 130

SP - 024101-024101-9

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -

Sweatman MB, Atamas A, Leyssale J-M. The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells. Journal of Chemical Physics. 2009 Jan;130(2):024101-024101-9. https://doi.org/10.1063/1.3039190

Access to Document

    Related content

    Projects

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

    Project: Research