The ensemble switch method for computing interfacial tensions

Journal Article · Tue Apr 14 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4916317· OSTI ID:22415627

Schmitz, Fabian; Virnau, Peter ^[1]

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1. Institute of Physics, Johannes Gutenberg University Mainz, Staudingerweg 9, D-55128 Mainz (Germany)

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.

• OSTI ID: 22415627
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 14; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
COMPUTERIZED SIMULATION
INTERFACES
LIQUIDS
MONTE CARLO METHOD
SOLIDS
SPHERES
SURFACE TENSION
SWITCHES
VAPORS