Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls

J. W. Halley, Yuhua Duan, B. Nielsen, Paul C. Redfern, Larry A. Curtiss

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

A new procedure for taking into account of the presence of hydrogen in molecular dynamics simulations of hydrocarbons, without sacrificing the advantages of the united atom model for methyl groups in speeding up the trajectory calculations, is presented. For demonstration purposes, the application of this procedure to a previously reported model for amorphous polyethylene (PE) is discussed.

Original languageEnglish (US)
Pages (from-to)3957-3966
Number of pages10
JournalJournal of Chemical Physics
Volume115
Issue number8
DOIs
StatePublished - Aug 22 2001

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