Publication detail

Characterization of Explosive Materials using Molecular Dynamics Simulations

Authors: Čapková Pavla | Pospíšil Miroslav | Vávra Pavel | Zeman Svatopluk

Year: 2003

Type of publication: kapitola v odborné knize

Name of source: Energetic Materials, Part 1

Publisher name: Elsevier B. V.

Place: USA

Page from-to: 49-60

Titles:

Language	Name	Abstract	Keywords
cze			molecular dynamics simulations, RDX, HMX, DADNE, NQ, decomposition
eng	Characterization of Explosive Materials using Molecular Dynamics Simulations	 Classical molecular dynamics simulations revealed in details the mechanism of the molecular decomposition for four selected molecules: RDX, HMX, DADNE and NQ. Parameters obtained from dynamic trajectories agree with the experimental characteristics h, describing the impact sensitivity and with calculated values of detonation energy for all investigated molecules. The parameters obtained from dynamics simulations could be used for fast effective testing of explosive materials. Anyway the method of testing based on dynamic simulations still needs to be worked out more preciously. Anyway, present results offered us a good chance to characterize the explosive materials by a reliable way using classical molecular dynamics simulations.	molecular dynamics simulations, RDX, HMX, DADNE, NQ, decomposition

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