Molecular dynamics simulations of AP/HMX composite with a modified force field
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.
Wei Zhu Xijun Wang Jijun Xiao Weihua Zhu Huai Sun Heming Xiao
Institute of Computation in Molecular and Materials Science, Department of Chemistry, Nanjing Univer School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240, China Institute of Computation in Molecular and Materials Science, Department of Chemistry, Nanjing Univer
国际会议
武汉
英文
336-342
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）