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dc.contributor.authorMiguel Agustino, Enrique de 
dc.contributor.authorJackson, George
dc.identifier.citationMiguel Agustino, E., Jackson, G.: "The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations ". Vol. 125, 164109 (2006). ISSN 0021-9606en_US
dc.identifier.issn1089-7690 (electrónico)
dc.description.abstractWe 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.en_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.titleThe nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbationsen_US

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