The molecular simulations of the well-known high explosive β-HMX (cyclotetramethylene tetranitramine) anditsfluorine containing polymer-bonded explosives(PBXs) were carried out with the combination method of quantum ...The molecular simulations of the well-known high explosive β-HMX (cyclotetramethylene tetranitramine) anditsfluorine containing polymer-bonded explosives(PBXs) were carried out with the combination method of quantum mechanics, molecular mechanics and molecular dynamics. The atomic cluster model, containing the β-HMX molecule and the polymer molecule whose chain dimension was about the same as β-HMX’s, was fully optimized by AM1 and PM3 semi-empirical molecular orbital and molecular mechanical methods using COMPASS and PCFF force field. Then the calculated binding energy is found to be linearly correlated to each other. Molecular dynamics simulations using COM- PASS force field were performed for β-HMX crystal and the PBXs involving β-HMX and a series of fluorine containing polymers. Their elastic coefficients, moduli and Poisson’s ratios were calculated. It is found that the mechanical prop- erties of β-HMX can be effectively improved by blending with fluorine containing polymers in small amounts.展开更多
基金The Key Research Project of Sichuan Province(N o.10zd1106)Postgraduate Innovation Fund Project by Southwest University of Science and Technology(No.14ycx014)
基金the National Natural Science Foundation of China(Grant Nos.10176012 and 20173028).
文摘The molecular simulations of the well-known high explosive β-HMX (cyclotetramethylene tetranitramine) anditsfluorine containing polymer-bonded explosives(PBXs) were carried out with the combination method of quantum mechanics, molecular mechanics and molecular dynamics. The atomic cluster model, containing the β-HMX molecule and the polymer molecule whose chain dimension was about the same as β-HMX’s, was fully optimized by AM1 and PM3 semi-empirical molecular orbital and molecular mechanical methods using COMPASS and PCFF force field. Then the calculated binding energy is found to be linearly correlated to each other. Molecular dynamics simulations using COM- PASS force field were performed for β-HMX crystal and the PBXs involving β-HMX and a series of fluorine containing polymers. Their elastic coefficients, moduli and Poisson’s ratios were calculated. It is found that the mechanical prop- erties of β-HMX can be effectively improved by blending with fluorine containing polymers in small amounts.
