The effect of immobilized \(\upbeta\)-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.

介孔二氧化硅载体内固定化\(\upbeta\) -环糊精 (bCD) 分子对苯和p吸收的影响使用全原子分子动力学（MD）模拟研究了水溶液中的-硝基苯酚。计算的吸附等温线讨论了 bCD 和芳香客体分子 1:1 复合物的结合自由能。与实验观察结果一致，含 bCD 材料的吸附能力显着超过了对应于 1:1 结合方案的量。除了形成 1:2 和在较小程度上 1:3 的主客体复合物外，表面上的主客体相互作用以及更非特异性的主客体相互作用也控制着吸附过程。