Nonequilibrium Molecular dynamics simulation of oxygen diffusion through hexadecane monolayers with varying concentrations of cholesterol

Stuart J. McKinnon, Scott L. Whittenburg, Bernie Brooks

Research output: Contribution to journalArticlepeer-review

Abstract

The effect of varying concentrations of cholesterol on the static properties of a hexadecane monolayer and on the diffusion rate of oxygen across the monolayer has been studied by using a novel application of nonequilibrium molecular dynamics. The results show an increased ordering of the hexadecane chains in the region of the monolayer near the added cholesterol with a general increase in monolayer thickness with increasing concentration of cholesterol. The calculation of the diffusion coefficients from the work required to pull oxygen through the monolayer by using a forcing potential suggests an enhanced diffusion rate of oxygen with added cholesterol and a decrease in the diffusion coefficient at higher cholesterol concentrations.

Original languageEnglish
Pages (from-to)10497-10506
Number of pages10
JournalJournal of Physical Chemistry
Volume96
Issue number25
DOIs
StatePublished - 1992

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