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首页> 外文期刊>Applied Surface Science >Highly efficient capturing and adsorption of cesium and strontium ions from aqueous solution by porous organic cage: A combined experimental and theoretical study
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Highly efficient capturing and adsorption of cesium and strontium ions from aqueous solution by porous organic cage: A combined experimental and theoretical study

机译：多孔有机笼高效捕获和吸附水溶液中的铯和锶离子：结合实验和理论研究

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In recent years, porous organic cages (POCs) have attracted considerable interests due to their nanoscale cavities and high surface area. In this study, the combined computational and experimental investigations were performed on POCs to examine their potential capabilities for the removal of Cs+ and Sr2+ ions from aqueous solution. CC3-R with interconnected tetrahedral pores is permeable to water. It has the ability to extract 1.86 mmol g(-1) Cs+ (two ions per cage) and 2.77 mmol g(-1) Sr2+ (three ions per cage) with distribution coefficients of 1.1 x 10(4) ml g(-1) and 2.4 x 10(4) ml g(-1), respectively. We have used computational methods to calculate the binding energies, strain energies and free energy perturbation (FEP). Effects of contact time and metal ion concentration on the removal of these ions, and extraction capacity of CC3-R for metal ions were examined in detail. Our simulation results are in reasonable agreement with the experimental reports. Thus, our simulation results plays an important role in the proper evaluation of solid phase extraction (SPE) with CC3-R cage.
机译：近年来，多孔有机笼（POC）由于其纳米级腔体和高表面积而引起了人们的极大兴趣。在这项研究中，对POC进行了组合的计算和实验研究，以检查其从水溶液中去除Cs +和Sr2 +离子的潜在能力。具有互连的四面体孔的CC3-R对水具有渗透性。它具有提取1.86 mmol g（-1）Cs +（每个笼子两个离子）和2.77 mmol g（-1）Sr2 +（每个笼子三个离子）的能力，分配系数为1.1 x 10（4）ml g（-1） ）和2.4 x 10（4）ml g（-1）。我们使用了计算方法来计算结合能，应变能和自由能扰动（FEP）。详细研究了接触时间和金属离子浓度对这些离子的去除以及CC3-R对金属离子的萃取能力的影响。我们的仿真结果与实验报告基本吻合。因此，我们的模拟结果在正确评估CC3-R笼固相萃取（SPE）中起着重要作用。

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