Computational characterization of energetic salts

被引：211

作者：

Gao, Haixiang ^{[1
]}

Ye, Chengfeng ^{[1
]}

Piekarski, Crystal M. ^{[1
]}

Shreeve, Jean'ne M. ^{[1
]}

机构：

[1] Univ Idaho, Dept Chem, Moscow, ID 83844 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2007年 / 111卷 / 28期

关键词：

D O I：

10.1021/jp070702b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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

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页码：10718 / 10731

页数：14

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