Be与CH混合材料物理性质分子模拟研究  

Physical properties of hydrocarbon with beryllium mixtures using molecular simulations

作　　者：曹宇 褚衍运[1] 祁建敏[1] 王真[1] 马纪敏[1] 李正宏[1] CAO Yu;CHU Yanyun;QI Jianmin;WANG Zhen;MA Jimin;LI Zhenghong(Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China;Institute of reactor engineering, Nuclear Power Institute of China, Chengdu 610213, China)

机构地区：[1]中国工程物理研究院核物理与化学研究所,四川绵阳621900 [2]中国核动力研究设计院反应堆工程研究所,成都610213

出　　处：《重庆理工大学学报（自然科学）》2022年第4期291-298,共8页Journal of Chongqing University of Technology：Natural Science

基　　金：国家自然科学基金项目(11875239);四川省科技计划项目(2018JY0013)。

摘　　要：铍金属与CH材料作为惯性约束聚变靶的烧蚀层材料,其极端状态下的状态方程对于优化靶丸的设计具有至关重要的意义。采用密度泛函理论分子动力学模拟的方法,研究了Be与聚苯乙烯混合物在密度和温度范围分别为1~5 g/cm^(3)以及10^(4)~10^(6) K下的状态参数,并基于非平衡分子动力学理论,采用ReaxFF反应力场研究了含有不同比例Be金属时对聚苯乙烯材料热导率的影响。通过计算材料的介电函数获得聚苯乙烯在含有少量Be金属时的吸收系数与反射率。该计算结果可为后续进行靶丸烧蚀实验研究提供理论基础。The hydrocarbon polymer and beryllium are often chosen as the ablator materials for inertial confinement fusion capsules. Its physical and optical properties in warm dense matter regimes are important for optimizing dynamic hohlraum platform designs. Using the density functional theory-molecular dynamics method, we have obtained the equation of state (EOS), absorption coefficient, and reflectivity of hydrocarbon (CH) and Be-CH mixtures with the temperature and density ranging from 10^(4)~10^(6) K and 1~5 g/cm^(3) respectively. Based on non-equilibrium molecular dynamics (NEMD) simulations with ReaxFF force field, the thermal conductivity of polystyrene with beryllium impurities is observed, and considers the bond dissociation effect of polymer. The optical properties of polystyrene with beryllium impurities are investigated by examining the behavior of the dielectric function. The calculation results can be helpful for future theoretical and experimental studies in high energy density physics research.

关 键 词：DFT-MD 反应分子动力学 聚苯乙烯与铍金属 物理性质 

分 类 号：TB30[一般工业技术—材料科学与工程] TL627[核科学技术—核技术及应用]