The self-referential method combined with thermodynamic integration

M.B. Sweatman, Alexander A. Atamas, Jean-Marc Leyssale

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously.
LanguageEnglish
Article number064102
Number of pages10
JournalJournal of Chemical Physics
Volume128
Issue number6
Early online date11 Feb 2008
DOIs
Publication statusPublished - Feb 2008

Fingerprint

Chemical potential
Free energy
free energy
Thermodynamics
Crystalline materials
thermodynamics
Crystals
crystals
simulation

Keywords

  • crystal structure
  • free energy
  • molecular dynamics method
  • thermodynamics
  • chemical engineering

Cite this

Sweatman, M.B. ; Atamas, Alexander A. ; Leyssale, Jean-Marc. / The self-referential method combined with thermodynamic integration. In: Journal of Chemical Physics. 2008 ; Vol. 128, No. 6.
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The self-referential method combined with thermodynamic integration. / Sweatman, M.B.; Atamas, Alexander A.; Leyssale, Jean-Marc.

In: Journal of Chemical Physics, Vol. 128, No. 6, 064102, 02.2008.

Research output: Contribution to journalArticle

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AU - Leyssale, Jean-Marc

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AB - The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously.

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KW - free energy

KW - molecular dynamics method

KW - thermodynamics

KW - chemical engineering

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