In order to study the influence of Al on the release of NO2 from nitroglycerin,the com-putational chemistry molecular simulation methods are used to analyze correlated response under the condition of the coexistence of the two.The results indicate that if Al is added to the nitro-glycerin,it will reduce the difficulty of nitroglycerin’s decomposition reaction and release a large amount of heat at the same time.%为研究硝化甘油中加入 Al粉对 NO2释放的影响,运用计算化学分子模拟手段对两者共存条件下的相关反应进行初步分析。试验结果表明,在硝化甘油中加入 Al粉,将会降低硝化甘油分解反应的难度,同时放出大量的热。
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