Molecular dynamics studies of the effects of chain branching on the properties of confined alkanes

Jee Ching Wang, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

A new NAPT simulation approach was developed. MD simulations of confined n-decane and 2,2-dimethyloctane were performed using this approach to probe the influence of chain branching on solvation forces and diffusion. In general, significant results were obtained.

Original languageEnglish (US)
Pages (from-to)410-417
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number1
DOIs
StatePublished - Jan 1 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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