氢氘物态方程研究进展  

Progress on Equation of State of Hydrogen and Deuterium

作　　者：刘海风[1] 张弓木[1] 张其黎[1] 宋红州[1] 李琼[1] 赵艳红[1] 孙博[1] 宋海峰[1] LIU Haifeng;ZHANG Gongmu;ZHANG Qili;SONG Hongzhou;LI Qiong;ZHAO Yanhong;SUN Bo;SONG Haifeng(Institute of Applied Physics and Computational Mathematics,Beijing 100094,China)

机构地区：[1]北京应用物理与计算数学研究所,北京100094

出　　处：《高压物理学报》2018年第5期1-24,共24页Chinese Journal of High Pressure Physics

基　　金：中国工程物理研究院科学技术基金(990105);国家自然科学基金青年项目(11604018);国家自然科学基金重点项目(10135010);科学挑战计划(TZ2016001)

摘　　要：针对近二十多年的氢氘物态方程理论研究工作进行了综述分析,结合本课题组改进的自由能模型、直接量子蒙特卡洛和量子分子动力学方法的模拟结果,对多个研究小组采用不同方法获得的氢氘宽区物态方程数据进行了定量评估分析。结果表明:在当前理论框架下,仅基于第一原理数值模拟得到的氢氘物态方程能够描述的热力学相空间有限;多模型集成的H-REOS.3数据库在105K以下温度与数值模拟结果的相对差别较大,且数据稀少,二者均不能满足工程应用需求。建议采用基于半经验模型的宽区域物态方程研究方法,即结合高精度的实验研究、数值模拟和解析模型,构建满足工程应用需求的氢氘宽区实用物态方程。This paper reviews the research on the equation of state(EOS)for hydrogen and deuterium in the last twenty years.A quantitative analysis of the wide-range EOS for hydrogen and deuterium is given by combining the modified chemical free energy model and the modern computational techniques such as Quantum Molecular Dynamic(QMD)and Quantum Monte Carlo(QMC).It is demonstrated that the wide-range EOS obtained from ab initio calculations only covers a limited region of density-temperature space,and the H-REOS.3 database,which is obtained by integrating different models,exhibits disagreement with the modern computational results below the temperature of 10 5 K and its data points distribution is not dense enough.EOS of deuterium is not transformed from the H-REOS.3.Therefore,both the ab initio calculation and the H-REOS.3 are not sufficient for the engineering application,and it is necessary to construct a wide range EOS database for hydrogen and its isotopes,which combines the high-precision experiments,the modern computational techniques,and the analytical or semi-analytical models.

关 键 词：氢 氘 物态方程 自由能模型 量子蒙特卡洛 量子分子动力学 

分 类 号：O521.2[理学—高压高温物理]