-HMX晶体单轴压缩及绝热压缩的分子动力学模拟

石一丁; 黄风雷

doi:10.11858/gywlxb.2010.05.002

-HMX晶体单轴压缩及绝热压缩的分子动力学模拟

doi: 10.11858/gywlxb.2010.05.002

北京理工大学爆炸科学与技术国家重点实验室，北京 100081

详细信息

通讯作者:
黄风雷

计量
- 文章访问数: 7849
- HTML全文浏览量: 380
- PDF下载量: 793
出版历程
- 收稿日期: 2009-06-01
- 修回日期: 2009-09-02
- 发布日期: 2010-10-15

Molecular Dynamics Simulation of Uniaxial and Adiabatic Compression of -HMX Crystal

State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

More Information

Corresponding author: HUANG Feng-Lei

摘要

摘要: 采用COMPASS（Condensed-Phase Optimized Molecular Potential for Atomistic Simulation Studies）力场，对-HMX晶体的单轴压缩进行了分子动力学模拟，压缩方向分别垂直于-HMX晶体的(100)、(010)和(001)晶面。模拟结果表明，垂直于不同晶面的单轴压缩得到的状态方程不同，显示出-HMX晶体单轴压缩的各向异性。利用NpH系综对-HMX晶体进行了绝热静水压缩模拟，得到的绝热静水压缩线处于等温静水压缩线的上方，与实验结果更加吻合。绝热压缩下，体系温度升高，各压力作用下体系温度的模拟结果与理论计算得到的冲击温度比较接近，说明COMPASS力场和NpH系综适用于模拟-HMX晶体的绝热压缩。利用分子动力学方法模拟炸药的绝热压缩，可以预估炸药的冲击温度。
- 分子动力学 /
- -HMX晶体 /
- 压缩各向异性 /
- 绝热压缩 /
- 冲击温度
Abstract: The uniaxial compression of -HMX crystals in three orientations of (100), (010) and (001) were calculated through molecular simulations using COMPASS (Condensed-Phase Optimized Molecular Potential for Atomistic Simulation Studies) force field. The isotherms of the three orientations are different, which indicates that the -HMX has anisotropic compression property. The adiabatic hydrostatic compressions of -HMX were also simulated in NpH ensemble. The adiabat is above the isotherms and in better agreement with the shock experiments. The temperatures of -HMX were simulated by molecular dynamics and compared with the shock temperatures of -HMX calculated with approximation theoretical method. Although there were some small deviations between the simulated and the calculated shock temperatures, the simulation of compression of -HMX crystals in NpH ensemble is suitable for predicting the shock temperature of -HMX explosive. COMPASS force field is applicable to describe the adiabatic compression of -HMX. The simulation of adiabatic compression of explosive using molecular dynamics can predict the shock temperature of explosive.
- molecular dynamics /
- -HMX crystal /
- anisotropic compression /
- adiabatic compression /
- shock temperature

HTML全文

参考文献(31)

Dick J J, Mulford R N, Spencer W J, et al. Shock Response of Pentaerythritol Tetranitrate Single Crystals [J]. J Appl Phys, 1991, 70(7): 3572-3587.

Yoo C S, Holmes N C, Souers P C, et al. Anisotropic Shock Sensitivity and Detonation Temperature of Pentaerythritol Tetranitrate Single Crystal [J]. J Appl Phys, 2000, 88(1): 70-75.

Dick J J, Ritchie J P. Molecular Mechanics Modeling of Shear and the Crystal Orientation Dependence of the Elastic Precursor Shock Strength in Pentaerythritol Tetranitrate [J]. J Appl Phys, 1994, 76(5): 2726-2737.

Dick J J. Anomalous Shock Initiation of Detonation in Pentaerythritol Tetranitrate Crystals [J]. J Appl Phys, 1997, 81(2): 601-612.

Yoo C S, Cynn H. Equation of State, Phase Transition, Decomposition of -HMX (Octahydro-1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine) at High Pressures [J]. J Chem Phys, 1999, 111: 10229-10235.

Gump J C, Peiris S M. Isothermal Equations of State of Beta Octahydro-1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine at High Temperatures [J]. J Appl Phys, 2005, 97(5): 053513.

Dick J J, Hooks D E, Menikoff R, et al. Elastic-Plastic Wave Profiles in Cyclotetramethylene Tetranitramine Crystals [J]. J Appl Phys, 2004, 96(1): 374-379.

Politzer P, Boyd S. Molecular Dynamics Simulations of Energetic Solids [J]. Struct Chem, 2002, 13(2): 105-113.

Dong H S, Zhou F F. High Energy Explosives and Correlated Physical Properties [M]. Beijing: Science Press, 1989: 1-45. (in Chinese)

董海山, 周芬芬. 高能炸药及相关物性能 [M]. 北京: 科学出版社, 1989: 1-45.

Sorescu D C, Rice B M, Thompson D L. Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals [J]. J Phys Chem B, 1999, 103(32): 6783-6790.

Sorescu D C, Rice B M, Thompson D L. Isothermal-Isobaric Molecular Dynamics Simulations of 1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetraazacyclooctane (HMX) Crystals [J]. J Phys Chem B, 1998, 102(35): 6692-6695.

Sewell T D, Menikoff R, Bedrov D, et al. A Molecular Dynamics Simulation Study of Elastic Properties of HMX [J]. J Chem Phys, 2003, 119(14): 7417-7426.

Xiao J J, Huang H, Li J S, et al. MD Simulation Study on the Mechanical Properties of HMX Crystals and HMX/F2311 PBXs [J]. Acta Chimica Sinica, 2007, 65(17): 1746-1750. (in Chinese)

肖继军, 黄辉, 李金山, 等. HMX晶体和HMX/F2311 PBXs力学性能的MD模拟研究 [J]. 化学学报, 2007, 65(17): 1746-1750.

Ma X F, Zhao F, Xiao J J, et al. Simulation on Study on Structure and Property of HMX-Based Multi-Components PBX [J]. Explosion and Shock Waves, 2007, 27(2): 109-115. (in Chinese)

马秀芳, 赵峰, 肖继军, 等. HMX基多组分PBX结构和性能的模拟研究 [J]. 爆炸与冲击, 2007, 27(2): 109-115.

Xiao J J, Huang H, Li J S, et al. A MD Simulation Study of the Coefficients of Thermal Expansion for -HMX Crystal [J]. Chinese Journal of Energetic Materials, 2007, 15(6): 622-625. (in Chinese)

肖继军, 黄辉, 李金山, 等. HMX热膨胀系数的分子动力学模拟研究 [J]. 含能材料, 2007, 15(6): 622-625.

Sun H. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Applications Overview with Details on Alkane and Benzene Compounds [J]. J Phys Chem B, 1998, 102(38): 7338-7364.

Bunte S W, Sun H. Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field [J]. J Phys Chem B, 2000, 104(11): 2477-2489.

Choi C S, Boutin H P. A Study of the Crystal Structure of -Cyclotetramethylene Tetranitramine by Neutron Diffraction [J]. Acta Cryst, 1970, B26(9): 1235-1240.

Menikoff R, Sewell T D. Fitting Forms for Isothermal Data [J]. High Pressure Res, 2001, 21(2): 121-138.

Birch F. Finite Strain Isotherm and Velocities for Single-Crystal and Polycrystalline NaCl at High Pressures and 300 K [J]. J Geophys Res, 1978, 83(B3): 1257-1268.

Zhang B P, Zhang Q M, Huang F L. Theory of Detonation Physics [M]. Beijing: Weapon industry Press, 2001: 1-449. (in Chinese)

张宝平, 张庆明, 黄风雷. 爆轰物理学 [M]. 北京: 兵器工业出版社, 2001: 1-449.

Marsh S P. LASL Shock Hugoniot Data [M]. Berkeley: University of California Press, 1980: 595-596.

Simpson R L, Helm F H, Kury J W. Non-Reactive HMX Shock Hugoniot Data [J]. Propell Explos Pyrot, 1993, 18(3): 150-154.

Tang W H, Zhang R Q, Hu J B, et al. Approximation Calculation Methods of Shock Temperature [J]. Advances in Mechanics, 1998, 28(4): 479-487. (in Chinese)

汤文辉, 张若棋, 胡金彪, 等. 冲击温度的近似计算方法 [J]. 力学进展, 1998, 28(4): 479-487.

Menikoff R, Sewell T D. Constituent Properties of HMX Needed for Mesoscale Simulations [J]. Combust Theory Model, 2002, 6(1): 103-125.

施引文献

资源附件(0)

访问统计