We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscale level. Several ingredients have been added to the previous model (see JB Maillet, L. Soulard and G. Stoltz, EPL, 78, 68001 (2007), in particular concerning the intermolecular force field and the contributions of the internal degree's of freedom. Multiple steps chemistry is handled through the use of additional degrees of freedom. This model is applied to micron scale simulations of nitromethane, both at equilibrium and under shock conditions.

In collaboration with E. Bourasseau, N. Desbiens (CEA, DAM, DIF, Arpajon, France) G. Vallverdu (IPREM UMR5254, Université de Pau et des Pays de l’Adour), and G. Stoltz (CERMICS, ENPC-INRIA, Marne-la-Vallée)

NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems (PRISM)

Researchers should cite this work as follows:

• Jean-Bernard Maillet (2011), "Mesoscopic Simulations of Nitromethane," https://nanohub.org/resources/12037.

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1. 1st principles
2. atomistic modeling and simulation
3. materials science
4. Monte Carlo