Theoretical Studies of Small-System Thermodynamics in Energetic Materials
Technical Report,01 May 2012,30 Sep 2015
University of Missouri - Columbia Columbia United States
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This is a comprehensive theoretical research program to investigate the fundamental principles of small-system thermodynamics a.k.a. nano thermodynamics. The proposed work is motivated by our desire to better understand the fundamental dynamics and thermodynamics of hotspot formation and propagation in energetic materials. A better understanding of systems that are nanoscale and smaller that are either isolated or embedded in bulk can provide an improved understanding of initiation and reaction propagation criticality that is, hotspots in miniaturized and precisely engineered high-energy-density materials. The proposed work will improve our fundamental knowledge of energy localization and energy transfer for various physical situations germane to traditional and nanoscale energetic formulations. It is based on atomic-scale simulation methods - primarily molecular dynamics with realistic force fields - and consists of fundamental studies of atomic and molecular clusters, nanoparticles, and single- and multi-component condensed phases for materials ranging in complexity from simple atomic systems through molecular explosives and interfaces between explosive constituent materials. Exploring how the fundamental thermodynamic properties and energy redistribution processes depend on system size, thermodynamic phase, or system dimensionality will contribute to understanding the detailed interactions that might be useful in the design of advanced energetic formulations. The energetic compounds of prime focus will be nitromethane, PETN, TATB, and cyclic nitramines however, we may also study other systems, for example inorganic salts, as indicated by our results to further explore fundamental issues.