氢-水同位素交换分离因子理论计算  

Calculation of the Separation Factors for Hydrogen and Water Isotopic Exchange Reaction

作　　者：钟正坤[1] 张莉[2] 孙颖[1] 陈银亮[1] 朱正和[2] 

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]四川大学原子分子物理研究所,四川成都610065

出　　处：《原子能科学技术》2004年第2期148-151,共4页Atomic Energy Science and Technology

基　　金：中国工程物理研究院科学技术基金资助课题 (2 0 0 30 86 7)

摘　　要：采用量子化学从头计算法计算得到氢 水同位素交换体系HDg/H2 Ol和DTg/D2 Ol在 0 .1MPa、2 83 .2～ 3 73 .2K下的气相反应平衡常数 ,并根据相应同位素水的饱和蒸气压求得气 液交换过程的分离因子 ,得出了两种氢 水同位素交换体系总反应分离因子。The equilibrium constants K g for the isotopic exchange reactions between hydrogen and water vapor are calculated using the ratios of partition functions of the molecules of reactants and products. Saturation vapor pressures of the isotopic waters are adopted to evaluate the separation factors α g-l for the isotopic exchange reactions between water vapor and liquid water. Eventually, the K g and the α g-l give the total separation factors α tol for the isotopic exchange reactions between hydrogen and liquid water. Here we present the calculation results of the HD-H 2O and DT-D 2O isotopic exchange reactions in the temperature range of 283.2～373.2 K at the pressure 0.1 MPa.

关 键 词：氢-水同位素交换 量子化学 分离因子 饱和蒸气压 催化剂 

分 类 号：TQ122[化学工程—无机化工] O641.121[理学—物理化学]