The correlation between local and long-range structure in compressible supercritical fluids

Autor:	Michael W. Maddox, Grant Goodyear, Susan C. Tucker
Rok vydání:	2000
Předmět:	Molecular dynamics Lennard-Jones potential Chemistry Atom (measure theory) Critical phenomena Compressibility General Physics and Astronomy Particle Statistical physics Physical and Theoretical Chemistry Measure (mathematics) Supercritical fluid
Zdroj:	The Journal of Chemical Physics. 112:10327-10339
ISSN:	1089-7690 0021-9606
Popis:	We derive a family of local-density-specific radial distribution functions which enable us to analyze the fluid structure around a tagged solvent particle as a function of the local environment about that particle. With this new structural measure, we uncover a very strong correlation between the local density around a tagged atom and the surrounding long-range fluid structure in a neat, two-dimensional, Lennard-Jones fluid at a compressible supercritical state point. Indeed, we show that such an environmentally specific measure of structure provides an informative probe of compressible supercritical fluids, within which the distribution of accessible local solvent environments is typically very broad. Additionally, we find that these new functions provide a more sensitive measure of the mean size of the density inhomogeneities than does the correlation length, and thus that they provide an effective indicator of simulation convergence for molecular dynamics simulations performed in the supercritical regime.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::cb25537763315f4650a7402b45dc502e https://doi.org/10.1063/1.481670 Zobrazit plný text záznamu