Density-dependent liquid nitromethane decomposition: molecular dynamics simulations based on ReaxFF.

Abstract

The decomposition mechanism of hot liquid nitromethane at various compressions was studied using reactive force field (ReaxFF) molecular dynamics simulations. A competition between two different initial thermal decomposition schemes is observed, depending on compression. At low densities, unimolecular C-N bond cleavage is the dominant route, producing CH(3… (More)
DOI: 10.1021/jp202059v

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