Vapor-liquid phase equilibria for linear and branched alkane monolayers physisorbed on Au(111)

Jeffrey J. Potoff, J. I. Siepmann

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble were used to obtain vapor-liquid coexistence curves for a series of alkanes physisorbed on a flat gold substrate. The critical temperatures and densities of n-alkanes from methane to decane as well as the branched molecules 2-methylpropane, 2,2-dimethylbutane, and 2,3-dimethylbutane were determined through a mixed-field analysis. The ratio of the 2D (two-dimensional) to the 3D (three-dimensional) critical temperature was found to depend weakly on the chain length for n-alkanes, decreasing from Tc2D/Tc3D = 0.38 for methane to Tc2D/Tc3D= 0.31 for n-decane. In contrast to typical bulk fluid behavior, the branched isomers were found to have higher critical temperatures than their linear counterparts.

Original languageEnglish (US)
Pages (from-to)6088-6095
Number of pages8
JournalLangmuir
Volume18
Issue number16
DOIs
StatePublished - Aug 6 2002

Fingerprint Dive into the research topics of 'Vapor-liquid phase equilibria for linear and branched alkane monolayers physisorbed on Au(111)'. Together they form a unique fingerprint.

  • Cite this