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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Molecular Dynamics of High-Temperature Unimolecular Dissociation of Gas-Phase RDX and Its Dissociation Products
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Ab Initio Molecular Dynamics of High-Temperature Unimolecular Dissociation of Gas-Phase RDX and Its Dissociation Products

机译：气相RDX及其解离产物的高温单分子解离的从头算分子动力学

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摘要

Unimolecular dynamics of gas-phase hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and its dissociation products were simulated using density functional theory (DFT) at the M06-L level. The simulations of RDX at 2000 K showed that dissociation proceeds from multiple conformers, mostly via homolytic fission of an N-N bond with a minor contribution from elimination of HONO, in agreement with previous transition state theory calculations. However, the simulations of the fission and elimination products revealed that secondary N-N fission is facile and, at the simulated temperature of 1750 K, dominant over other mechanisms. The simulations of the resulting intermediates revealed a number of new unimolecular pathways that have not been previously considered. The transition structures and minimal energy paths were calculated for all reactions to confirm these observations. Based on these findings, a revised set of the unimolecular reactions contributing to gas-phase RDX decomposition is proposed.
机译：气相六氢-1,3,5-三硝基-1,3,5-三嗪（RDX）及其解离产物的单分子动力学是使用密度泛函理论（DFT）在M06-L水平上模拟的。 RDX在2000 K的模拟表明，从多个构象异构体开始解离，主要是通过N-N键的均相裂变，而消除HONO的贡献很小，这与先前的过渡态理论计算相符。但是，对裂变产物和消除产物的模拟表明，次生N-N裂变很容易，并且在1750 K的模拟温度下，其占主导地位。所得中间体的模拟揭示了许多以前未曾考虑过的新的非分子途径。计算所有反应的过渡结构和最小能量路径，以确认这些观察结果。基于这些发现，提出了一组有助于气相RDX分解的单分子反应的修订版。

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