Molecular configurations and solvation forces of confined i-tetradecane

Jee Ching Wang, Kristen Ann Fichthorn

Research output: Contribution to journalConference articlepeer-review

1 Scopus citations

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 stable over 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 and will be discussed in this paper.

Original languageEnglish (US)
Pages (from-to)269-274
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume464
StatePublished - Jan 1 1997
EventProceedings of the 1996 MRS Fall Meeting - Boston, MA, USA
Duration: Dec 2 1996Dec 6 1996

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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