The effect of density on the properties of short chain fluids.
We incorporate density dependence into continuum Born-Green-Yvon (BGY) theory through calculation of the end-to-end intramolecular correlation function. Whereas in previous studies we had only performed this calculation for the case of an isolated (zero-density) square-well chain of m segments (3</=m</=7), here we consider this single chain to have been placed in a square-well monomeric fluid of variable density. We find that the results obtained by this more sophisticated approach are in good agreement with the predictions of both other theories and simulation concerning the structural properties of short chains. Using a homologous series of n-alkanes as a test case, we also conclude that BGY theory, with the current modifications, is capable of describing fluid properties for heptane (n-C7) through nonadecane (n-C19).
Porter
J A
JA
Department of Chemistry, Dartmouth College, Hanover, New Hampshire 03755, USA.
Lipson
J E G
JE