期刊
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
卷 28, 期 3-4, 页码 125-136出版社
SPRINGER
DOI: 10.1007/s10450-022-00356-w
关键词
Mesoporous silica; Cyclodextrin; Adsorption; Molecular dynamics simulation
资金
- Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [358283783 - SFB 1333]
- Ministry of Science, Research and the Arts of the State of Baden-Wurttemberg, Germany
- Federal Ministry of Education and Research
- Ministry of Science, Research and the Arts Baden-Wurttemberg
Immobilized p-cyclodextrin molecules in mesoporous silica support greatly enhance the uptake of benzene and p-nitrophenol from aqueous solution, exceeding theoretical binding capacity. In addition to 1:1 complexes, 1:2 and 1:3 host-guest complexes are formed during the adsorption process.
The effect of immobilized p-cyclodextrin (bCD) molecules inside a mesoporous silica support on the uptake of benzene and p-nitrophenol from aqueous solution was investigated using all-atom molecular dynamics (MD) simulations. The calculated adsorption isotherms are discussed with respect to the free energies of binding for a 1:1 complex of bCD and the aromatic guest molecule. The adsorption capacity of the bCD-containing material significantly exceeds the amount corresponding to a 1:1 binding scenario, in agreement with experimental observations. Beside the formation of 1:2 and, to a lesser extent, 1:3 host:guest complexes, also host-host interactions on the surface as well as more unspecific host-guest interactions govern the adsorption process. The demonstrated feasibility of classical all-atom MD simulations to calculate liquid phase adsorption isotherms paves the way to a molecular interpretation of experimental data that are too complex to be described by empirical models.
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