Abstract The condensed phase heat of formation of organic compounds as well as ionic liquids or salts is an important thermodynamic parameter for the evaluation of their energy contents, performances, and sensitivities. For using these materials as components of fuels, propellants or explosives, chemical industries should produce the compounds with high positive heat of formation because they can provide high heat of combustion or detonation performance. In contrast, their thermodynamic stability may decrease with higher positive values in their heats of formation. Experimental values of the condensed phase heats of formation for high energy content-neutral and ionic compounds are scarce in the literature. This work reviews reliable models for prediction of the condensed phase heat of formation of important classes of organic and ionic liquid energetic compounds. A novel easy to handle and user-friendly computer code is introduced for prediction of the condensed phase heat of formation using suitable and reliable predictive methods. The reliability of the new computer code is checked for organic compounds containing energetic groups -O-O-, –N3, –ON=O, –NO2, -ONO2 and –NNO2 as well as high nitrogen content materials and imidazolium- or triazolium-based ionic liquids (or salts). The values of the root mean square (rms) deviations of the condensed phase heat of formation by the new computer code/ quantum mechanical approaches for 11 neutral energetic organic compounds, 14 high-N content compounds, and 72 imidazolium- and triazolium-based energetic ionic liquids or salts are 45.8/78.0, 79.4/105.3, and 39.8/318.7 kJ/mol, respectively. Thus, the reliability of the outputs the new computer code is higher than the computed results from complex quantum mechanical methods, especially for imidazolium- and triazolium-based energetic ionic liquids or salts, wherein they need high-speed computers, specific computer codes and expert users.

中文翻译：

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评估高能有机化合物和离子液体（或盐）的凝聚相形成热的最新进展，为设计所需化合物引入了新的计算机代码

摘要 有机化合物以及离子液体或盐的凝聚相生成热是评价其能量含量、性能和灵敏度的重要热力学参数。为了将这些材料用作燃料、推进剂或炸药的成分，化学工业应生产具有高正形成热的化合物，因为它们可以提供高燃烧热或爆轰性能。相比之下，它们的热力学稳定性可能会随着形成热的正值升高而降低。高能含量中性和离子化合物的凝聚相形成热的实验值在文献中很少见。这项工作回顾了用于预测重要类别的有机和离子液体含能化合物的凝聚相形成热的可靠模型。引入了一种新颖的易于处理和用户友好的计算机代码，用于使用合适且可靠的预测方法预测凝聚相形成热。检查新计算机代码的可靠性是否包含含能基团 -OO-、-N3、-ON=O、-NO2、-ONO2 和 -NNO2 的有机化合物以及高氮含量材料和咪唑鎓或三唑鎓基离子液体（或盐）。新计算机代码/量子力学方法对 11 种中性高能有机化合物、14 种高 N 含量化合物的凝聚相形成热的均方根 (rms) 偏差值，和72咪唑鎓基和三唑鎓基高能离子液体或盐分别为45.8/78.0、79.4/105.3和39.8/318.7 kJ/mol。因此，新计算机代码输出的可靠性高于复杂量子力学方法的计算结果，特别是对于咪唑和三唑基高能离子液体或盐，它们需要高速计算机、特定的计算机代码和专家用户。