Abstract
This article provides the results of reactive molecular dynamics simulation of shock loading of cyclic hydrocarbon C6H6 and isotherm curve of energy-intensive nitramine C4H8N8O8. To describe the interatomic interaction, as well as to analyze the kinetics of decomposition, we used two parameterizations of the reactive force field ReaxFF. In this paper, we compared the capabilities of ReaxFF force fields to describe the kinetics of the decomposition of benzene behind the front of a shock wave and the ability to reproduce phase transformations of carbon under conditions of high pressures and temperatures. The results obtained are in good agreement with the experiment.
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