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Molecular Configurations and Solvation Forces of Confined i-Tetradecane Jee-Ching Wang

Published online by Cambridge University Press:  10 February 2011

Kristen A. Fichthorn
Kristen A. Fichthorn*
Affiliation:
Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 16802
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Abstract

This work is a molecular-dynamics simulation study of the influence of chain branching on the molecular configuration in confined tetradecane thin films. Simulations of layered interfacial films of n- and i-tetradecane on Pt(111) show, in contrast to experiments, that a side methyl group does not impart sufficient asymmetry to alter the solvation force law from oscillatory to non-oscillatory. Based on previous experimental findings, a novel vertical structure resembling a self-assembled monolayer, is proposed for confined, long-chain iso-alkanes. Simulations show that i-tetradecane in this structure is stableover the time scales that can be probed by molecular dynamics and that vertical films have a lower energy per molecule than layered films. With this structure, many experimental features, including the non-oscillatory solvation forces, of confined iso-alkanes are explainable andwill be discussed in this paper.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 464: Symposium FF – Dynamics in Small Confining Systems III , 1996 , 269
Copyright
Copyright © Materials Research Society 1997

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References

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