A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development

This work presents a novel parametrization for the ReaxFF formalism as a means to investigate reaction processes of chlorinated organic compounds. Force field parameters cover the chemical elements C, H, O, Cl and were obtained using a novel optimization approach involving relaxed potential energy s...

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Veröffentlicht in:	Chemphyschem 2023-04, Vol.24 (8), p.e202200786-n/a
Hauptverfasser:	Komissarov, Leonid, Krep, Lukas, Schmalz, Felix, Kopp, Wassja A., Leonhard, Kai, Verstraelen, Toon
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical elements chemTraYzer chlorinated organic compounds Chlorination Molecular dynamics Optimization Organic compounds Parameterization Parameters parametrization parAMS Potential energy reactive force fields
Online-Zugang:	Volltext
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