title: Molecular dynamics simulations of AP/HMX composite with a modified force field.
abstract: 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 245K, 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-NO(2) 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.
authors.affiliation: Institute of Computation in Molecular and Materials Science, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Zhu
authors.forename: Xijun
authors.initials: X
authors.lastname: Wang
authors.forename: Jijun
authors.initials: J
authors.lastname: Xiao
authors.forename: Weihua
authors.initials: W
authors.lastname: Zhu
authors.forename: Huai
authors.initials: H
authors.lastname: Sun
authors.forename: Heming
authors.initials: H
authors.lastname: Xiao
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D009038:Motion; D010472:Perchlorates / Q000737:chemistry*; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D010472:Perchlorates; D000644:Quaternary Ammonium Compounds; C053506:ammonium perchlorate