New forcefield parameters for branched hydrocarbons

Shyamal K. Nath, Rajesh Khare

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

Abstract

A new set of united-atom force field parameters (NERD model) for saturated branched hydrocarbons are proposed. This new set of parameters is an extension to the previously proposed forcefield for linear and branched hydrocarbons. With the addition of the new set of parameters, the NERD model now covers the complete set of saturated hydrocarbons.

Original languageEnglish
Pages (from-to)10837-10844
Number of pages8
JournalJournal of Chemical Physics
Volume115
Issue number23
DOIs
StatePublished - Dec 15 2001

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