A theoretical study on the structures, thermodynamic properties and detonation performances of azidamines

作者：Wang Fang; Du Hong Chen; Zhang Jian Ying; Gong Xue Dong^*

来源：Molecular Simulation, 2011, 37(10): 893-898.

DOI：10.1080/08927022.2011.572072

• azidamine
• thermodynamic properties
• stability
• detonation performance
• energetic material

A series of azidamines were studied at the B3LYP/6-311+G(2df) level of density functional theory. Thermodynamic properties were calculated and increased quantitatively with the increasing temperature as well as the number of azido groups. The azidamines are highly energetic with large enthalpies of formation. The detonation performances of the azidamines were evaluated and their performances are comparable to those of hexahydro-1,3,5-trinitro-1,3,5-trizine and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane. However, they are sensitive to impact as well as halogen azides according to the small potential energy barriers.

• 出版日期2011
• 单位南京理工大学