Chemical speciation code CHEMSPEC and its applications  

作　　者：WANG XiangYun CHEN Tao LIU ChunLi 

机构地区：[1]Beijing National Laboratory for Molecular Sciences,Department of Applied Chemistry,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China

出　　处：《Science China Chemistry》2009年第11期2020-2032,共13页中国科学（化学英文版）

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 20471005, 10775008);the Research Fund for the Doctoral Program of Higher Edu-cation of China (No. 20060001032);the Commission of Science,Technology and Industry for National Defense of China

摘　　要：The adsorption and migration behavior of a radionuclide in geological media heavily depends on its chemical forms in a given chemical environment.In order to predict the temporal and spatial distribution of radionuclides around a disposal site when its canister is damaged,it is necessary to develop coupled chemical speciation-solute transport models and relevant software.For that reason,we wrote a new chemical speciation program CHEMSPEC.In this paper,the principles and structure of CHEMSPEC are briefly described,and the strategy and algorithms that were used in this code are interpreted in some detail,such as the measures adopted to prevent divergence in iteratively solving the mass balance equations,the "predictor-corrector" algorithm for calculation of the number and quantities of solid species formed,and the alternate use of "freezing" and "defreezing" oxidation states in handling of co-existent redox and precipitation equilibria.Four examples are given to illustrate CHEMSPEC's features and capabilities.The adsorption and migration behavior of a radionuclide in geological media heavily depends on its chemical forms in a given chemical environment. In order to predict the temporal and spatial distribution of radionuclides around a disposal site when its canister is damaged, it is necessary to develop coupled chemical speciation-solute transport models and relevant software. For that reason, we wrote a new chemical speciation program CHEMSPEC. In this paper, the principles and structure of CHEMSPEC are briefly described, and the strategy and algorithms that were used in this code are interpreted in some detail, such as the measures adopted to prevent divergence in iteratively solving the mass balance equations, the “predictor-corrector” algorithm for calculation of the number and quantities of solid species formed, and the alternate use of “freezing” and “defreezing” oxidation states in handling of co-existent redox and precipitation equilibria. Four examples are given to illustrate CHEMSPEC’s features and capabilities.

关 键 词：chemical SPECIATION modeling CODE structure ALGORITHMS HIGH-LEVEL RADIOACTIVE WASTE 

分 类 号：TL942[核科学技术—辐射防护及环境保护]