• Media type: E-Article
  • Title: The ensemble switch method for computing interfacial tensions
  • Contributor: Schmitz, Fabian; Virnau, Peter
  • imprint: AIP Publishing, 2015
  • Published in: The Journal of Chemical Physics
  • Language: English
  • DOI: 10.1063/1.4916317
  • ISSN: 0021-9606; 1089-7690
  • Keywords: Physical and Theoretical Chemistry ; General Physics and Astronomy
  • Origination:
  • Footnote:
  • Description: <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>