适用于TATB，RDX，HMX含能材料的全原子力场的建立与验证

引用本文: 金钊, 刘建, 王丽莉, 曹风雷, 孙淮. 适用于TATB，RDX，HMX含能材料的全原子力场的建立与验证[J]. 物理化学学报, 2014, 30(4): 654-661. doi: 10.3866/PKU.WHXB201402113 shu

Citation: JIN Zhao, LIU Jian, WANG Li-Li, CAO Feng-Lei, SUN Huai. Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX[J]. Acta Physico-Chimica Sinica, 2014, 30(4): 654-661. doi: 10.3866/PKU.WHXB201402113 shu

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,

基金项目:
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

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:

English

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

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 Date: 25 December 2013
Available Online: 31 March 2014
Fund Project:
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

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:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

适用于TATB，RDX，HMX含能材料的全原子力场的建立与验证

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

适用于TATB，RDX，HMX含能材料的全原子力场的建立与验证

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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