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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Acid and alkali effects on the decomposition of HMX molecule: A computational study
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Acid and alkali effects on the decomposition of HMX molecule: A computational study

机译：酸和碱对HMX分子分解的影响：计算研究

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摘要

The stored and wasted explosives are usually in an acid or alkali environment, leading to the importance of exploring the acid and alkali effects on the decomposition mechanism of explosives. The acid and alkali effects on the decomposition of HMX molecule in gaseous state and in aqueous solution at 298 K are studied using quantum chemistry and molecular force field calculations. The results show that both H~+ and OH`- make the decomposition in gaseous state energetically favorable. However, the effect of H+ is much different from that of OH~- in aqueous solution: OH ~- can accelerate the decomposition but H~+ cannot. The difference is mainly caused by the large aqueous solvation energy difference between H~+ and OH~-. The results confirm that the dissociation of HMX is energetically favored only in the base solutions, in good agreement with previous HMX base hydrolysis experimental observations. The different acid and alkali effects on the HMX decomposition are dominated by the large aqueous solvation energy difference between H+ and OH ~-.
机译：储存和浪费的炸药通常在酸性或碱性环境中，因此探索酸和碱对炸药分解机理的影响非常重要。利用量子化学和分子力场计算研究了酸和碱对298 K下气态和水溶液中HMX分子分解的影响。结果表明，H〜+和OH`-均使气态分解在能量上有利。但是，H +的作用与水溶液中OH-的作用大不相同：OH-可以加速分解，但是H +不能。差异主要是由于H〜+和OH〜-之间较大的水溶剂化能差引起的。结果证实，HMX的离解仅在基础溶液中受到能量的支持，这与以前的HMX基础水解实验观察结果非常吻合。 H +和OH〜-之间较大的水溶液溶剂化能差决定了酸和碱对HMX分解的不同影响。

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