The effect of immobilized \$\$\backslashupbeta\$\$-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.
%0 Journal Article
%1 Kraus2022
%A Kraus, Hamzeh
%A Hansen, Niels
%D 2022
%J Adsorption
%K from:hkraus hkraus itt nhansen
%R 10.1007/s10450-022-00356-w
%T An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica
%U https://doi.org/10.1007/s10450-022-00356-w
%X The effect of immobilized \$\$\backslashupbeta\$\$-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.
@article{Kraus2022,
abstract = {The effect of immobilized {\$}{\$}{\backslash}upbeta{\$}{\$}-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.},
added-at = {2022-06-02T08:50:10.000+0200},
author = {Kraus, Hamzeh and Hansen, Niels},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/208c4dfd94688c5eb73c351d4eeddc6a1/itt},
day = 07,
doi = {10.1007/s10450-022-00356-w},
interhash = {f5b890eeec322000ac7aad66302fc749},
intrahash = {08c4dfd94688c5eb73c351d4eeddc6a1},
issn = {1572-8757},
journal = {Adsorption},
keywords = {from:hkraus hkraus itt nhansen},
month = mar,
timestamp = {2022-12-20T11:24:26.000+0100},
title = {An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica},
url = {https://doi.org/10.1007/s10450-022-00356-w},
year = 2022
}
