Molecular Simulation of Shocked Materials Using Reaction Ensemble Monte Carlo: Part II. Application to Nitric Oxide Decomposition

Report No. ARL-TR-3984
Authors: John K. Brennan and Betsy M. Rice
Date/Pages: November 2006; 22 pages
Abstract: This is the second of two reports in which we demonstrate the applicability of the Reaction Ensemble Monte Carlo (RxMC) simulation method for calculating the shock Hugoniot properties of a material. In the first part of this series, we illustrated the methodology on shocked liquid N2, where we found excellent agreement with experimental measurements. In this part of the series, we demonstrate the utility of the method on shocked liquid NO, where again, the agreement with laboratory measurements is excellent. The results show that the RxMC methodology provides a new simulation tool capable of testing models used in current detonation theory predictions. Further novel applications and extensions of the RxMC method are discussed.
Distribution: Approved for public release
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Last Update / Reviewed: November 1, 2006