Development of Simulation Software on Chemical Species(SSCS) About Nuclide in Groundwater System
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摘要: 为评估处置库的安全性，核素化学形态信息是准确预测核素的运移行为研究的前提。鉴于我国核能工业的迅速发展以及建立环境中核素的确认需求，在我国开展处置库周围核素的化学形态研究具有十分重要的意义。针对地下水中元素种态分布的研究需求，以JAVA为开发工具、MySQL作为数据库、Tomcat为容器，开发了一套B/S架构的元素种态分布模拟软件。针对模拟计算中遇到的化学反应平衡非线性方程组求解收敛困难的问题，引入了根据化学反应势能求解的方法和反应因子控制迭代步长，实现了对化学反应非线性方程快速地求解，并可拓展多相平衡计算。以塔木素地下水中镎为考察对象，利用所开发化学形态模拟软件（simulation software on chemical species，SSCS）计算环境中镎的形态和量，并对比PHREEQC的计算结果，相对偏差在10%以内，针对环境中痕量元素的分布，提供了理论计算的解决方案。Abstract: It is critical to develop the methods and technologies of studying the species and concentration in the processing of adsorption, and diffusion of some important radionuclides in spent fuel waste processing such as Beishan granites in domestic institutions and universities for the geological disposal of high-level radioactive wastes. Enrich the models used or constructed and the calculation procedures developed in the past two decades in this field. In order to evaluate the safety of the repository, chemical speciation analysis of nuclides is the premise of research to accurately predict the migration behavior of nuclides. In view of the rapid development of China's nuclear energy industry and the need to establish the identification of nuclides in the environment, it is of great significance to carry out the study of the chemical forms of nuclides around the repository in China. Aiming at the research requirements of element speciation distribution in the environment, a set of B/S architecture element speciation distribution simulation software is developed with JAVA as the development tool, MySQL as the database, and Tomcat as the container. In order to solve the convergence problem of chemical reaction equilibrium nonlinear equations encountered in simulation calculation, the method based on chemical reaction potential energy is introduced to solve the chemical reaction nonlinear equations quickly, and the multi-phase equilibrium calculation can be expanded. SSCS was used to study the species of U in groundwater and the effects of Eh, pH, different ions and concentrations. The calculation results indicate that neptunium mainly exists as NpO2CO-3(aq) in groundwater. Under strong acidic conditions, neptunium maily exists as NpO+2(aq), while in weak acidic, neutral or weak alkaline conditions, the main species are NpO+2(aq) and NpO2OH.When the solution is in strong alkaline conditions, the species are complicated most of neptunium exists as NpO2(CO3)-3(aq), with the possible generation of NpO2(CO3)3-2 or NpO2(CO3)5-3. Np(Ⅴ) is stable in the reduction condition, while Np(Ⅳ) and Np(Ⅵ) are the possible generation. Comparing the neptunium calculation results of the software in the environment with the PHREEQC calculation results, the relative error is within 10 %. For the distribution of trace elements in the environment, a theoretical calculation solution is provided.
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Keywords:
- chemical species /
- simulation software /
- SSCS /
- PHREEQC /
- neptunium /
- species distribution /
- software development
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