MOLECULAR POTENTIALS FOR SIMULATING SHOCK-INDUCED CHEMISTRY

摘要: Classical trajectory studies appear promising for developing a better understanding of the atomic-scale details shock and detonation chemistry. As opposed to gas-phase, however, theories many-body chemical reactivity in condensed phases are still their infancy so considerable uncertainty remains about how best model reactive chemistry complicated systems such as waves. In this paper we review some elementary principles modern gas-phase reaction theory briefly discuss these embodied traditional potential energy functions. We then relationships between ideas various methods that have been introduced incorporating release into classical dynamics simulations A describing condensed-phases incorporates concepts is discussed.