Direct dynamics determination of the reaction pathways for decomposition of the cross-linked epoxy resin constituent CH₃NHCHCHCH₃

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• 作者：Li Yang ; Rui Sun ; William L. Hase ; ^{bill.hase@ttu.edu}
• 关键词：Direct dynamics simulation ; Epoxy resin decomposition ; Unimolecular decomposition mechanisms
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 期刊代码：pc22_2210271X
• 类别：ch
• 出版时间：15 June, 2012
• 卷：990
• 期：Complete
• 页码：62-66
• 文件大小：512 K

摘要

Direct dynamics simulations at the MP2/6-31+G^{鈭?/sup> level of theory were performed to study the unimolecular decomposition of the epoxy resin constituent CH₃NHCHCHCH₃ for the hyperthermal temperatures of 3500-5500 K. At these temperatures 33 different primary decomposition pathways were found, with CN bond dissociation to form CH₃ + NHCHCHCH₃ the most important path. In addition, during the 5.1 ps 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 CH₃NHCHCHCH₃ is a constituent.}