Direct dynamics determination of the reaction pathways for decomposition of the cross-linked epoxy resin constituent CH 3NHCHCHCH 3

Li Yang, Rui Sun, William L. Hase

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Direct dynamics simulations at the MP2/6-31+G * level of theory were performed to study the unimolecular decomposition of the epoxy resin constituent CH 3NHCHCHCH 3 for the hyperthermal temperatures of 3500-5500K. At these temperatures 33 different primary decomposition pathways were found, with CN bond dissociation to form CH 3+NHCHCHCH 3 the most important path. In addition, during the 5.1ps integration time of the simulations, an additional 15 secondary decomposition pathways were observed. The unimolecular products of the simulations are in qualitative agreement with those observed in the high temperature decomposition of a cross-linked epoxy resin for which CH 3NHCHCHCH 3 is a constituent.

Original languageEnglish
Pages (from-to)62-66
Number of pages5
JournalComputational and Theoretical Chemistry
Volume990
DOIs
StatePublished - Jun 15 2012

Keywords

  • Direct dynamics simulation
  • Epoxy resin decomposition
  • Unimolecular decomposition mechanisms

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