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An improved simple method for prediction of entropy of fusion of energetic compounds

机译:一种改进的预测高能化合物融合熵的简单方法

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A new general method has been introduced for prediction of entropy of fusion of important classes of energetic compounds including polynitro arene, acyclic and cyclic nitramine, nitrate ester and nitroaliphatic compounds. It extends earlier work, which was restricted to nitroaromatic compounds, to estimate entropy of fusions of any compound containing at least one of the groups ArNO_2, CNO_2, CONO_2 or NNO_2 through additive and correcting non-additive functions. The number of nitrogen and oxygen atoms in an energetic compound was used as additive function. For 92 compounds (corresponding to 167 measured values) belong to different types of energetic materials, the root-mean square (rms) deviation of the additive part is 13.5J/(Kmol). The reliability of the new model can be increased by considering one correcting non-additive function for which the value of rms deviation is 10.2J/(Kmol). The predicted outcomes of the new method, by using only additive part or both additive and non-additive functions, give more reliable results as compared to one of the best available methods.
机译:引入了一种新的通用方法来预测重要类型的高能化合物(包括多硝基芳烃,无环和环状硝胺,硝酸酯和硝基脂族化合物)的融合熵。它扩展了仅限于硝基芳族化合物的早期工作,以估计通过加和校正非加和功能而包含ArNO_2,CNO_2,CONO_2或NNO_2中至少一种的任何化合物的融合熵。高能化合物中氮和氧原子的数目用作加和函数。对于属于不同类型高能材料的92种化合物(对应于167个测量值),加法部分的均方根(rms)偏差为13.5J /(Kmol)。新模型的可靠性可以通过考虑一种均方根值等于10.2J /(Kmol)的校正非加法函数来提高。与最佳可用方法之一相比,通过仅使用加法部分或同时使用加法和非加法功能,新方法的预测结果可提供更可靠的结果。

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