Prev. Article Next Article Table of Contents

Article

Simulation Studies of Ultrathin Films of Linear and Branched Alkanes on a Metal Substrate

S. Balasubramanian and Michael L. Klein*

Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323

J. Ilja Siepmann

Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431

J. Phys. Chem., 1996, 100 (29), pp 11960–11963

DOI: 10.1021/jp9608887

Publication Date (Web): July 18, 1996

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

Abstract

Ultrathin liquid films of three hexadecane isomers and of squalane physisorbed on a flat metal (Au(111)) surface have been studied by Monte Carlo and molecular dynamics simulations. Density oscillations arising from the layering of methyl and methylene groups on the surface are observed in all films. Branched molecules exhibit a decreased tendency to layer and an enhancement in the degree of interdigitation. Comparisons are made with recent surface force experiments and other simulation studies.

View: Full Text HTML | Hi-Res PDF