Computational Characterization of Energetic Salts

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• 作者：Haixiang Gao ; Chengfeng Ye ; Crystal M. Piekarski ; Jean'ne M. Shreeve
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：July 19, 2007
• 年：2007
• 卷：111
• 期：28
• 页码：10718 - 10731
• 全文大小：387K
• 年卷期：v.111,no.28(July 19, 2007)
• ISSN：1932-7455

文摘

Using the experimental (or calculated) values for densities, a combination of theoretical and empiricalcalculations are powerful tools in predicting heats of formation of energetic salts. The heats of formation ofcations and anions and lattice energies were calculated separately based on Born-Haber energy cycles. Inthis paper, 119 energetic salts were calculated. Heats of formation coupled with densities can be used furtherfor predicting the detonation pressures and velocities and specific impulses of energetic salts. This methodprovides a straightforward and inexpensive route to screen large numbers of energetic salts