Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment

Paul E. Kennedy, Barbara Jane Garrison, Michael F. Russo, Adri Van Duin

Research output: Contribution to journalArticle

Abstract

Reaction energies for the degradation reactions of poly(methyl methacrylate) (PMMA) and for the cycloaddition of two ethylene molecules to form cyclobutane were calculated using the atomistic reactive empirical bond order potential ReaxFF,1 and the reaction energies were then compared to reaction energies from literature sources. The PMMA degradation reaction energies were from 7 to 25 kcal/mol less endothermic than the relevant literature values. The cycloaddition reaction energy was 5 kcal/mol less exothermic for ReaxFF compared to the literature value.

Original languageEnglish (US)
Pages (from-to)126-128
Number of pages3
JournalSurface and Interface Analysis
Volume43
Issue number1-2
DOIs
StatePublished - Jan 1 2011

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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