A recently developed multi-scale coarse-graining (MS-CG) method [1-3]for systematic development of particle-based coarse-grain (CG) modelsis applied to two conventional energetic materials, nitromethane andcyclotrimethylenetrinitramine (RDX). The MS-CG method represents anefficient force-matching based strategy for constructing coarse-grainpotentials as a pairwise approximation of the atomistic all-particlefree energy. For nitromethane one-bead and two-bead CG models fittedto liquid phase simulations, and for RDX one-bead and four-bead CGmodels fitted to crystal and molten phase simulations, arepresented. To improve thermodynamic state-point transferability, adependence on a particle density is introduced to the CGmodels. Performance of resulting density dependent CG models insimulations of crystal and liquid phases of nitromethane and RDX isevaluated against underlying atomistic simulations and experiment. TheCG models perform reasonably well in a reproduction of variousproperties, including crystal and liquid structure, thermal expansionproperties, and bulk moduli. The CG models appear to be welltransferable across a broad range of temperatures and pressures andcan be applied to simulate inert shocked states of nitromethane andRDX.This effort is supported by the recently established Institute forMulti-Scale Reactive Modeling of Insensitive Munitions (MSRM), whichis a multi-team effort led by the U.S. Army Research Laboratory andthe U.S. Army Armament Research, Development and Engineering Center,involving various other national laboratories and academic groupstotaling over 20 scientists.References:[1] S. Izvekov and G. A. Voth, J. Chem. Phys. 123, 134105 (2005).[2] W. G. Noid, J.-W. Chu, G. S. Ayton, V. Krishna, S. Izvekov,     G. A. Voth, A. Das and H.  C. Andersen, J. Chem. Phys. 128, 244114     (2008).[3] S. Izvekov, P. W. Chung and B. M. Rice, J. Chem. Phys. 133, 064109    (2010).

Coarse-grain modeling of energetic materials

241st National Meeting (2011)

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