Molecular dynamics simulations of energetic solids

Peter Politzer, Sylke Boyd

Research output: Contribution to journalReview articlepeer-review

43 Scopus citations


A continuing objective in the area of energetic materials is to reduce sensitivity toward impact and shock. One approach is to develop a better understanding of how factors related to the crystal lattice, e.g., defects, influence the initiation and propagation of detonation. Molecular dynamics is a useful tool for this purpose. This paper presents an overview of molecular dynamics treatments of energetic solids. Some of these have simulated initiation and propagation in idealized systems; others have focused on developing a satisfactory procedure for describing molecular crystals of practical significance. Our emphasis in this discussion is on the progress that has been made along the second lines.

Original languageEnglish (US)
Article number370586
Pages (from-to)105-113
Number of pages9
JournalStructural Chemistry
Issue number2
StatePublished - 2002
Externally publishedYes

Bibliographical note

Funding Information:
We greatly appreciate the financial support provided by the Office of Naval Research, Program Officer Dr. Judah Goldwasser, through contract N00014-99-1-0393.


  • Detonation
  • Energetic solids
  • Molecular dynamics simulations


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