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

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.