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Practical Application of Molecular-Scale Modeling to Problems at the Grain Scale and Larger


OBJECTIVE: Develop practical applications of molecular-scale modeling techniques to modeling problems at much larger length scales. 

DESCRIPTION: The Air Force is interested in techniques that can be used to predict properties and mechanical response for energetic materials. These techniques would enable advanced understanding of fuze well survivability and performance in modern weapon systems and allow predictions of munitions component damage, safety, and initiability during harsh environmental insult. 

PHASE I: Develop theory and methods for property prediction, coupling methodologies and model validation, as specified above. They will lay initial groundwork for the resultant models and perform initial verification of the theory. 

PHASE II: Develop serviceable framework for modeling and simulation that leverages the initial modeling groundwork from Phase I. Utilize this framework to make more advanced predictions and validate results against analytical predictions and experimental data. 

PHASE III: Develop improved munition fuze components, energetic material formulations of munition component survivability and the applicable mission space for existing munitions. Improve commercial composites for high stress environments damage mechanisms. Improve mechanical fatigue of composite components. 


1. Tadmor, E., Modeling Materials: Continuum, Atomistic, and Multiscale Techniques, Cambridge University Press 2012

2. Lee, K., Joshi, K., Chaudhuri, S., and Steward, D.S., Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX, accepted for publication to the Journal of Chemical Physics

3. Rice, B.M., A perspective on modeling the multiscale response of energetic materials, Proceedings of the APS Topical Conference on the Shock Compression of Matter, 2015


KEYWORDS: Energetic Materials, Molecular Dynamics, Coarse Graining, Mesoscale Modeling 

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