The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations.

We consider some fundamental aspects of the calculation of the pressure from simulations by performing volume perturbations. The method, initially proposed for hard-core potentials by Eppenga and Frenkel [Mol. Phys.52, 1303 (1984)] and then extended to continuous potentials by Harismiadis et al. [J. Chem. Phys. 105, 8469 (1996)], is based on the numerical estimate of the change in Helmholtz free energy associated with the perturbation which, in turn, can be expressed as an ensemble average of the corresponding Boltzmann factor. The approach can be easily generalized to the calculation of components of the pressure tensor and also to ensembles other than the canonical ensemble. The accuracy of the method is assessed by comparing simulation results obtained from the volume-perturbation route with those obtained from the usual virial expression for several prototype fluid models. Monte Carlo simulation data are reported for bulk fluids and for inhomogeneous systems containing a vapor-liquid interface.

• Publication year

  2006

• Venue

  Journal of Chemical Physics

• Publication date

  2006-10-30

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1063/1.2363381PMID 17092065
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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