物理化学学报 >> 2014, Vol. 30 >> Issue (4): 654-661.doi: 10.3866/PKU.WHXB201402113

理论与计算化学 上一篇    下一篇

适用于TATB,RDX,HMX含能材料的全原子力场的建立与验证

金钊1, 刘建2, 王丽莉2, 曹风雷1, 孙淮1   

  1. 1 上海交通大学化学化工学院, 上海200240;
    2 中国工程物理研究院计算机应用研究所, 四川绵阳621900
  • 收稿日期:2013-12-25 修回日期:2014-02-10 发布日期:2014-03-31
  • 通讯作者: 孙淮 E-mail:huaisun@sjtu.edu.cn
  • 基金资助:

    中国工程物理研究院计算机应用研究所和国家自然科学基金(21173146,21073119)资助项目

Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX

JIN Zhao1, LIU Jian2, WANG Li-Li2, CAO Feng-Lei1, SUN Huai1   

  1. 1 College of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;
    2 Institute of Computer Application, China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China
  • Received:2013-12-25 Revised:2014-02-10 Published:2014-03-31
  • Contact: SUN Huai E-mail:huaisun@sjtu.edu.cn
  • Supported by:

    The project was supported by the Institute of Computer Application, China Academy of Engineering Physics and National Natural Science Foundation of China (21173146, 21073119).

摘要:

报道一个适用于三种常见的含能材料分子三硝基三氨基苯(TATB),环三亚甲基三硝胺(RDX),环四亚甲基四硝胺(HMX)的全原子力场. 力场采用广泛使用的力场函数形式,其中键参数通过拟合量子化学密度泛函计算的数据获得,电荷参数和范德华参数通过拟合相应的分子晶体的物理性质(密度和升华焓)优化得到. 通过计算分子和分子晶体的性质显示该力场可以用来准确地预测分子结构、分子振动频率和分子晶体的晶胞参数、密度和升华焓. 进一步的验证显示该力场可用来较为准确地预测分子晶体的状态方程和机械模量.

关键词: 含能材料, 力场, 分子动力学, 三硝基三氨基苯, 环三亚甲基三硝胺, 环四亚甲基四硝胺

Abstract:

An all-atom force field was developed and validated for three energetic materials 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), and octahydro-1,3,5,7-tetranitro-1,3, 5,7-tetrazocine (HMX). The functional form of the force field is widely used. The valence parameters were derived by fitting the quantum mechanics data. The atomic charge and van der Waals (VDW) parameters were optimized by fitting experimental data such as densities and sublimation enthalpies of the molecular crystals. The force field was validated by calculating the molecular conformers in the gas phase and the physical properties of the molecular crystals. It is demonstrated that the force field performs well in predicting molecular structures, vibrational frequencies, lattice parameters, crystalline densities, and sublimation enthalpies. Further validation showed that the force field predicts the equation of states and the bulk modulus well.

Key words: Energetic material, Force field, Molecular dynamics, TATB, RDX, HMX

MSC2000: 

  • O641