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DEVELOPMENT AND ASSESSMENT OF NEW COMPUTATIONAL TOOLS FOR THE DESIGN OF ENERGETIC SALTS APPLICATION TO IONIC NITROGEN HETEROCYCLIC COMPOUNDS

机译:对离子氮杂环化合物设计能量盐施用设计新计算工具的开发与评估

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摘要

The interest of ionic salts as energetic materials components is outlined. Recent computational schemes aimed at estimating the densities and heats of formation of molecular ionic salts are assessed for nitrate salts derived from nitrogen-containing heterocycles. The densities obtained are consistent with the accuracy initially reported for the extension of a popular group contribution approach to salts. For heats of formation, some errors close to 1 kJ/g are noted.
机译:概述了离子盐作为能量材料组分的兴趣。旨在估算分子离子盐的形成密度和衍生自硝酸杂环的硝酸盐的硝酸盐来评估最近的算法。所获得的密度与最初报道的准确性一致,旨在延长盐的流行群贡献方法。对于地层的热量,注意到接近1 kJ / g的一些误差。

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