Abstract
The behavior of energetic materials under external loads depends on how molecules respond to changes in their local environment. Coupled with experiment and macroscopic continuum simulations, molecular simulations provide valuable microscopic insight into these molecular responses, toy models suitable as pedagogical material, and correlations allowing semiquantitative estimation of a property as complex as impact sensitivity. After a review of initiation mechanisms and numerical approaches to their study, representative examples of molecular simulations are presented.
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