Molecular dynamics simulations of AP/HMX composite with a modified force field

作者：Zhu, Wei; Wang, Xijun; Xiao, Jijun; Zhu, Weihua; Sun, Huai; Xiao, Heming^*

来源：Journal of Hazardous Materials, 2009, 167(1-3): 810-816.

DOI：10.1016/j.jhazmat.2009.01.052

• Ammonium perchlorate (AP)
• 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (HMX)
• Molecular dynamics
• Binding energies
• Trigger bond

An all-atom force field for ammonium perchlorate (AP) is developed with the framework of pcff force field. The structural parameters of AP obtained with the modified force field are in good agreement with experimental values. Molecular dynamics (MD) simulations have been performed to investigate AP/HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) composite at different temperatures. The binding energies, thermal expansion coefficient, and the trigger bond lengths of HMX in the AP/HMX composite have been obtained. The binding energies of the system increase slightly with temperature increasing, peak at 245 K, and then gradually decrease. The volume thermal expansion coefficient of the AP/HMX composite has been derived from the volume variation with temperature. As the temperature rises, the maximal lengths of the trigger bond N-NO2 of HMX increase gradually. The simulated results indicate that the maximal length of trigger bond can be used as a criterion for judging the sensitivity of energetic composite.

• 出版日期2009-8-15
• 单位嘉兴学院; 上海交通大学; 南京理工大学