Quantum Chemistry Derived Criteria for Impact Sensitivity. Issue 4 (25th February 2014)

• Record Type: Journal Article
• Authors: Chen, Zhao‐Xu; Xiao, He‐Ming
• Is Part Of: Propellants, explosives, pyrotechnics. Volume 39:Issue 4(2014:Aug.)
• Page Start: 487
• Page End: 495
• Publication Date: 2014-02-25
• Subjects: Propellants -- Periodicals; Explosives -- Periodicals; 662.2
• DOI: 10.1002/prep.201300123
• Languages: English
• ISSNs: 0721-3115

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Energetic materials are a special and important kind of substance. Impact sensitivity, which refers to the vulnerability to explosion under external stimuli, measures the safety and reliability of an energetic material and is a critical property. Various efforts have been made to rationalize the impact sensitivity of different types of energetic materials. Since a chemical explosion is a chemical reaction dominated phenomenon, a comprehensive understanding of such explosive processes requires detailed information of chemical bonding and molecular interaction. Quantum chemistry provides a modern theory of chemical bonding and computational quantum chemistry is a powerful tool to investigate chemical phenomena. Even at the very beginning of computational quantum chemistry, researchers in the field of energetic materials have begun to apply quantum chemistry to explosive properties. In this paper we review the quantum chemistry studies on impact sensitivity and examine various quantum chemistry derived parameters used to rationalize the impact sensitivity ordering of various energetic materials.</p> </abstract>