【摘要】 为探索Chelex 100树脂在微观结构吸附锶离子的作用机理,了解树脂的功能基团单分子在顶位和桥位,双分子在3种桥位与单个锶离子发生作用,以及双分子与2个锶离子的反应行为,采用量子力学分子动力学混合方法(hybrid QM/MM)研究Chelex 100树脂功能分子与锶离子反应的能量。计算7种吸附模型QM原子的电子结构参数,包括偶极距、最高占据轨道能量、最低非占据轨道能量、能隙、Fukui指数和Mulliken电荷布居。计算结果表明:锶离子在Chelex 100树脂分子桥位饱和吸附时相对稳定。更多还原

【Abstract】 In order to explore the adsorption mechanism in the microstructure of Sr2 +onto Chelex 100 resin,the solution to seven modes was discussed,including single molecule with single strontium ions at the top and bridge sites,pairs of molecules in the three kinds of the bridge sites,and pairs of molecules with pairs of strontium ions.The energy and electronic property of the Sr2 +onto Chelex 100 were investigated by using hybrid QM / MM means based on quantum mechanics and molecule kinetics. Dipole moment,the highest occupied and lowest unoccupied molecular orbitals energy,energy gaps,Fukui indices and Mulliken charge population analysis were calculated.The results show that the stability of systems is reinforced when adsorption is saturated in molecular bridge site.更多还原