Discretization parameters in fine-grained lattice simulations of linear and branched polymers

Sudarshan Natarajan, Janna K. Maranas

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Errors in intramolecular configuration induced by placing three types of hydrocarbon polymers on lattices of various discretizations were assessed. For one of these types [UA polyethylene] the errors were previously characterized in full simulation results, and it was found that a discretization of ζ=12 is sufficient to recover off-lattice results. The comparison between the two studies allowed to assign a maximum error in intramolecular configuration. The maximum tolerable error in intramolecular configuration was assigned as 9%.

Original languageEnglish (US)
Pages (from-to)9053-9057
Number of pages5
JournalJournal of Chemical Physics
Volume118
Issue number19
DOIs
StatePublished - May 15 2003

All Science Journal Classification (ASJC) codes

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

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