PRISM at Discovery Park

"Mesoscopic Simulations of Nitromethane"

July 6 @ 9:30 AM - 11:00 AM - Birck 1001

We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscalelevel. Several ingredients have been added to the previous model (see JB Maillet, L. Soulardand 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.">

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