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...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。展开更多
The autonomy and property of atoms/molecules adsorbed on the surface of a microcantilever can be probed by measuring its resonance frequency shift due to adsorption.The resonance frequency change of a cantilever induc...The autonomy and property of atoms/molecules adsorbed on the surface of a microcantilever can be probed by measuring its resonance frequency shift due to adsorption.The resonance frequency change of a cantilever induced by chemisorption is theoretically studied. Oxygen chemisorbed on the Si(100) surface is taken as a representative example.We demonstrate that the resonant response of the cantilever is mainly determined by the chemisorption-induced bending stiffness variation,which depends on the bond configurations formed by the adsorbed atoms and substrate atoms.This study is helpful for optimal design of microcantilever-based sensors for various applications.展开更多
文摘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。
基金Supported by the National Natural Science Foundation of China under Grant Nos 11102043,10732050 and 11072170the National Basic Research Program of China under Grant No 2010CB631005the Doctorial Start-up Fund of Guangdong University of Technology under Grant No 083065.
文摘The autonomy and property of atoms/molecules adsorbed on the surface of a microcantilever can be probed by measuring its resonance frequency shift due to adsorption.The resonance frequency change of a cantilever induced by chemisorption is theoretically studied. Oxygen chemisorbed on the Si(100) surface is taken as a representative example.We demonstrate that the resonant response of the cantilever is mainly determined by the chemisorption-induced bending stiffness variation,which depends on the bond configurations formed by the adsorbed atoms and substrate atoms.This study is helpful for optimal design of microcantilever-based sensors for various applications.
