The chemical potential in atomically inhomogeneous fluids in external force fields by computer simulation

Autor:	W. A. B. Evans, S. E. Baker, J. G. Powles
Rok vydání:	1994
Předmět:	Molecular dynamics Series (mathematics) Chemistry Position (vector) General Physics and Astronomy Statistical physics Physical and Theoretical Chemistry Atomic units
Zdroj:	The Journal of Chemical Physics. 101:4098-4102
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.467527
Popis:	The accuracy and practicality of the Widom fictitious‐particle insertion method for determining the chemical potential is tested for very inhomogeneous fluids in strong external potentials by a series of molecular dynamics computer simulations. The chemical potential determined in this way is found, as predicted, on an atomic scale to be independent of position in the fluid to a few percent even when the density varies by up to a factor 80. This severe test means that this method of determining chemical potential is established as reliable and accurate in any well‐found computer simulation even when the system is very inhomogeneous.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::db062eed0ad8dbff59c1b5edfe6e7648 https://doi.org/10.1063/1.467527 Zobrazit plný text záznamu