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
A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theory(DFT). The total density of states(TDOS) is presented. The atomic orbit projected density of st...A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theory(DFT). The total density of states(TDOS) is presented. The atomic orbit projected density of state(PDOS) from the p-type orbit of C,N,O and the s-type orbit of H is discussed. The study by analyzing the PDOS shows that the structure of β-HMX crystal possesses C-H···O intra- and inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H5 -1s and O12 -2p orbits,between H19 -1s and O28 -2p orbits of intra molecules,and between H19 -1s and O24 -2p orbits of inter molecules. The Mulliken population analysis is also made.展开更多
Tribology behaviors of energetic crystals play critical roles in the friction-induced hotspot in highenergy explosive,however,the binder and energetic crystals are not distinguished properly in previous investigations...Tribology behaviors of energetic crystals play critical roles in the friction-induced hotspot in highenergy explosive,however,the binder and energetic crystals are not distinguished properly in previous investigations.In this study,for the first time,the nanoscale friction ofβ-octahydro-1,3,5,7-tetranitro1,3,5,7-tetrazocine(β-HMX)crystal is studied with nanoscratch tests under the ramping load mode.The results show that the nanoscale friction and wear ofβ-HMX crystal,as a typical energetic material,is highly depended on the applied load.The friction coefficient ofβ-HMX crystal is initially high when no discernible wear is observed,and then it decreases to a stable value which varies from~0.2 to~0.7,depending on the applied load,scratch direction,and crystal planes.Theβ-HMX(011)surfaces show weakly friction and wear anisotropy behavior;in contrast,theβ-HMX(110)surfaces show strongly friction and wear anisotropy behavior where the friction coefficient,critical load for the elastic–plastic deformation transition and plastic–cracking deformation transition,and deformation index at higher normal load are highly depended on the scratch directions.Further analyses indicate the slip system and direction ofβ-HMX surfaces play key roles in determining the nanoscale friction and wear ofβ-HMX surfaces.The obtained results can provide deeper insight into the friction and wear of energetic crystal materials.展开更多
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.
基金the support from the National Natural Science Foundation of China (Grant Nos. 10976019 and 10676025)
文摘A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theory(DFT). The total density of states(TDOS) is presented. The atomic orbit projected density of state(PDOS) from the p-type orbit of C,N,O and the s-type orbit of H is discussed. The study by analyzing the PDOS shows that the structure of β-HMX crystal possesses C-H···O intra- and inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H5 -1s and O12 -2p orbits,between H19 -1s and O28 -2p orbits of intra molecules,and between H19 -1s and O24 -2p orbits of inter molecules. The Mulliken population analysis is also made.
基金The authors gratefully acknowledge the financial support of this work by President Foundation of China Academy of Engineering Physics(YZJJLX2020005)National Natural Science Foundation of China(Grant No.51975492)。
文摘Tribology behaviors of energetic crystals play critical roles in the friction-induced hotspot in highenergy explosive,however,the binder and energetic crystals are not distinguished properly in previous investigations.In this study,for the first time,the nanoscale friction ofβ-octahydro-1,3,5,7-tetranitro1,3,5,7-tetrazocine(β-HMX)crystal is studied with nanoscratch tests under the ramping load mode.The results show that the nanoscale friction and wear ofβ-HMX crystal,as a typical energetic material,is highly depended on the applied load.The friction coefficient ofβ-HMX crystal is initially high when no discernible wear is observed,and then it decreases to a stable value which varies from~0.2 to~0.7,depending on the applied load,scratch direction,and crystal planes.Theβ-HMX(011)surfaces show weakly friction and wear anisotropy behavior;in contrast,theβ-HMX(110)surfaces show strongly friction and wear anisotropy behavior where the friction coefficient,critical load for the elastic–plastic deformation transition and plastic–cracking deformation transition,and deformation index at higher normal load are highly depended on the scratch directions.Further analyses indicate the slip system and direction ofβ-HMX surfaces play key roles in determining the nanoscale friction and wear ofβ-HMX surfaces.The obtained results can provide deeper insight into the friction and wear of energetic crystal materials.
