Liquid-Gas Phase Transitions Studied by Multibaric-Multithermal Monte Carlo Simulations

• Okumura Hisashi

  Department of Theoretical Studies, Institute for Molecular Science Departments of Functional and Structural Molecular Science, The Graduate University for Advanced Studies

• Okamoto Yuko

  Department of Theoretical Studies, Institute for Molecular Science Departments of Functional and Structural Molecular Science, The Graduate University for Advanced Studies

Abstract

We investigate the liquid–gas phase transition of a Lennard-Jones 12-6 potential system by the multibaric–multithermal Monte Carlo algorithm. The advantage of this method is that one can sample configurational space both in the gas phase and in the liquid phase from only one simulation run. Our liquid–gas coexistence data agree well with those obtained previously by other methods. We also show that this method is efficient in investigation of the transition state, which is the saddle point of a free energy surface.

Journal

• Journal of the Physical Society of Japan

  Journal of the Physical Society of Japan 73 (12), 3304-3311, 2004

  THE PHYSICAL SOCIETY OF JAPAN

Keywords

• multibaric–multithermal ensemble
• Monte Carlo simulation
• Lennard-Jones
• phase transition

Details

• CRID: 1390282679165164288
• NII Article ID: 210000105196
• NII Article ID: 110001979299
• NII Book ID: AA00704814
• DOI: 10.1143/jpsj.73.3304
• BIBCODE: 2004JPSJ...73.3304O
• ISSN: 13474073
• ISSN: 00319015
• NDL BIB ID: 7185925
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7185925
• Web Site: http://journals.jps.jp/doi/pdf/10.1143/JPSJ.73.3304
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed