Premium
Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment
Author(s) -
Kennedy Paul E.,
Garrison Barbara J.,
Russo Michael F.,
van Duin Adri C. T.
Publication year - 2011
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.3485
Subject(s) - reaxff , exothermic reaction , endothermic process , cyclobutane , chemistry , cycloaddition , activation energy , molecular dynamics , computational chemistry , molecule , chemical reaction , reaction rate , photochemistry , organic chemistry , ring (chemistry) , interatomic potential , adsorption , catalysis
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. Copyright © 2010 John Wiley & Sons, Ltd.