RT Journal Article
T1 The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations
A1 Miguel Agustino, Enrique de
A1 Jackson, George
AB We consider some fundamental aspects of the calculation of the pressure from simulations byperforming volume perturbations. The method, initially proposed for hard-core potentials byEppenga and Frenkel  Mol. Phys. 52, 1303  1984   and then extended to continuous potentials byHarismiadis et al.  J. Chem. Phys. 105, 8469  1996  , is based on the numerical estimate of thechange in Helmholtz free energy associated with the perturbation which, in turn, can be expressedas an ensemble average of the corresponding Boltzmann factor. The approach can be easilygeneralized to the calculation of components of the pressure tensor and also to ensembles other thanthe canonical ensemble. The accuracy of the method is assessed by comparing simulation resultsobtained from the volume-perturbation route with those obtained from the usual virial expression forseveral prototype fluid models. Monte Carlo simulation data are reported for bulk fluids and forinhomogeneous systems containing a vapor-liquid interface.
PB American Institute of Physics
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2006
FD 2006
LK http://hdl.handle.net/10272/9584
UL http://hdl.handle.net/10272/9584
LA eng
NO Miguel 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  0021-9606
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026