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Mesoscopic Simulations of Nitromethane

By Jean-Bernard Maillet

CEA/DAM/DIF, Arpajon, France

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Category Online Presentations
Abstract 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.
Contributor Joseph M. Cychosz
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Credits 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)
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Researchers should cite this work as follows:

NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems (PRISM)
  • Jean-Bernard Maillet (2012), "Mesoscopic Simulations of Nitromethane,"

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Time 09:30 AM, July 06, 2011
Location Birck Nanotechnology Building, Room 1001, Purdue University, West Lafayette, IN
  1. 1st principles
  2. atomic simulation
  3. material science
  4. Monte Carlo simulation