ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
New experimental techniques combined with computer molecular dynamics simulations of increasing complexity are beginning to permit a detailed examination of the initial steps in the complex chemistry describing the high-temperature, high-pressure regime associated with combustion and detonation as well as processes that may be involved in shock-induced chemistry. We present the results of several simulations that describe the generation of moderately strong shocks and their interaction with molecules embedded in weakly-bound clusters, with material defects such as microscopic voids, and with molecular species placed in the neighborhood of such defects.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382428
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