Matches in SemOpenAlex for { <https://semopenalex.org/work/W3048505372> ?p ?o ?g. }
- W3048505372 abstract "A new approach to identify chemical species from molecular dynamics (MD) simulations of reacting materials under extreme temperatures and pressures is presented. The approach is based on bond-distance and vibrational criteria, derived from the examination of atomic behavior during a density functional theory MD simulation of an overdriven shock of the explosive pentaerythritol tetranitrate. For comparison, the trajectory was analyzed using popular bonding criteria commonly used in analysis of reactive MD simulations, including distance, distance-time, and bond-order criteria. Cluster analyses using the new time-dependent bond definition approach presented here and a bond-order approach revealed that species and their corresponding lifetimes were strongly dependent on the chosen approach, indicating significant implications for the development of chemical mechanisms and chemical kinetics models using the results of reactive MD simulations." @default.
- W3048505372 created "2020-08-18" @default.
- W3048505372 creator A5029151017 @default.
- W3048505372 creator A5049263256 @default.
- W3048505372 creator A5067786282 @default.
- W3048505372 creator A5086552346 @default.
- W3048505372 date "2020-08-10" @default.
- W3048505372 modified "2023-10-01" @default.
- W3048505372 title "Heuristics for chemical species identification in dense systems" @default.
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