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Molecular Dynamic Simulation of Melting Points of Trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadacalin (TNAD) with Some Propellants
Xiao-hong Li*,Xue-hai Ju*
Author NameAffiliationE-mail
Xiao-hong Li* College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, ChinaDepartment of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China lorna639@126.com 
Xue-hai Ju* Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China xhju@njust.edu.cn 
Abstract:
Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems (tans-1,4,5,8-tetranitro-1,4,5,8-tetraazadacalin (TNAD), dinitropiperazine (DNP), cyclotetramethylenete-tranitroamine (HMX), cyclotrimethylenetrinitramine (RDX), and N-nitrodihydroxyethy- laminedinitrate (DINA)). Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Us-ing Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermolecular interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.
Key words:  Melting point, Molecular dynamic simulation, Radial distribution function, Force field energy, Trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadacalin (TNAD)
FundProject:
四硝基并哌嗪(TNAD)与一些含能材料混合体系熔点的分子动力学模拟
李小红*,居学海*
摘要:
利用分子动力学模拟方法预测了TNAD/HMX、TNAD/RDX、TNAD/DINA和TNAD/DNP四种混合体系的熔点, 利用比容与温度的曲线拐点决定了四种混合体系的熔点. 结果是TNAD/HMX、TNAD/RDX、TNAD/DINA的熔点分别为500、536、488 K.而TNAD/DNP体系没有明显的熔点,表明此体系是不相容的.利用熔点进一步预测了四种体系的相容性,分析了它们的径向分布函数.TNAD与HMX、RDX、DINA和DNP之间的分子间相互作用是近距离相互作用,且相容性越好,分子间相互作用越强
关键词:  熔点,分子动力学模拟,径向分布函数,四硝基并哌嗪
DOI:10.1063/1674-0068/27/04/412-418
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