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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Computational Characterization of Energetic Salts
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Computational Characterization of Energetic Salts

机译:高能盐的计算表征

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Using the experimental (or calculated) values for densities, a combination of theoretical and empirical calculations are powerful tools in predicting heats of formation of energetic salts. The heats of formation of cations and anions and lattice energies were calculated separately based on Born-Haber energy cycles. In this paper, 119 energetic salts were calculated. Heats of formation coupled with densities can be used further for predicting the detonation pressures and velocities and specific impulses of energetic salts. This method provides a straightforward and inexpensive route to screen large numbers of energetic salts
机译:使用密度的实验(或计算)值,理论和经验计算的组合是预测高能盐形成热的有力工具。基于Born-Haber能量循环分别计算阳离子和阴离子的形成热以及晶格能。本文计算了119种高能盐。地层热与密度的结合可以进一步用于预测爆轰压力和速度以及高能盐的比冲。该方法提供了一种直接且廉价的途径来筛选大量的高能盐

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