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

Surface and Interface Analysis - Tập 43 Số 1-2 - Trang 126-128 - 2011
Paul E. Kennedy1, Barbara J. Garrison1, Michael F Russo2, Adri C. T. van Duin2
1Department of Chemistry, Penn State University, University Park, PA 16802, USA
2Department of Mechanical and Nuclear Engineering, Penn State University, University Park, PA 16802, USA

Tóm tắt

AbstractReaction 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. Copyright © 2010 John Wiley & Sons, Ltd.

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Surface and Interface Analysis

Tập 43 Số 1-2

126-128

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