• Medientyp: E-Artikel
  • Titel: The ensemble switch method for computing interfacial tensions
  • Beteiligte: Schmitz, Fabian; Virnau, Peter
  • Erschienen: AIP Publishing, 2015
  • Erschienen in: The Journal of Chemical Physics
  • Sprache: Englisch
  • DOI: 10.1063/1.4916317
  • ISSN: 0021-9606; 1089-7690
  • Schlagwörter: Physical and Theoretical Chemistry ; General Physics and Astronomy
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  • Beschreibung: <jats:p>We present a systematic thermodynamic integration approach to compute interfacial tensions for solid-liquid interfaces, which is based on the ensemble switch method. Applying Monte Carlo simulations and finite-size scaling techniques, we obtain results for hard spheres, which are in agreement with previous computations. The case of solid-liquid interfaces in a variant of the effective Asakura-Oosawa model and of liquid-vapor interfaces in the Lennard-Jones model are discussed as well. We demonstrate that a thorough finite-size analysis of the simulation data is required to obtain precise results for the interfacial tension.</jats:p>