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Anisotropy of Thermal-expansion for β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Quantum Chemistry Calculation and Molecular Dynamics Simulation
Wen Qian,Chao-yang Zhang,Yuan-jie Shu*,Ying Xiong,He-hou Zong,Wei-bin Zhang
Author NameAffiliationE-mail
Wen Qian Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China  
Chao-yang Zhang Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China  
Yuan-jie Shu* Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China syjfree@sina.com 
Ying Xiong Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China  
He-hou Zong Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China  
Wei-bin Zhang Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China  
Abstract:
Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don't change. The coefficient of thermal expansion (CTE) values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates (100%-105%) along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal's thermal expansion, the determinate molecular packing style, is elucidated.
Key words:  Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine, Molecular dynamics simula-tion, Thermal expansion, Anisotropy, Density functional theory
FundProject:
β-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷热膨胀各向异性的量子化学计算与分子动力学模拟
钱文,张朝阳,舒远杰*,熊鹰,宗和厚,张伟斌
摘要:
在303~383 K和NPT系综和COMPASS力场下对β-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷(HMX)超晶胞初始结构的分子动力学模拟,得到常压下各温度的晶体平衡构型并发现分子的堆积方式不变;通过线性拟合求算出线膨胀系数与实验值相近,体现出明显的各向异性. 采用密度泛函理论方法对沿各晶轴方向膨胀率变化(100%~105%)的HMX单胞模型进行了总能计算,得到的能量变化率体现各向异性并与热膨胀系数值关联,建立了关联方程. 由此阐 释了HMX晶体热膨胀各向异性的本质即特定的分子堆积模式.
关键词:  1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷,热膨胀,各向异性,分子动力学模拟,密度泛函理论方法
DOI:10.1063/1674-0068/27/01/57-62
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