An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica

Abstract The effect of immobilized $$\upbeta$$ β -cyclodextrin (bCD) molecules inside a mesoporous silica support on the uptake benzene and p -nitrophenol from aqueous solution was investigated using all-atom molecular dynamics (MD) simulations. calculated adsorption isotherms are discussed with respect to free energies binding for 1:1 complex bCD aromatic guest molecule. capacity bCD-containing material significantly exceeds amount corresponding scenario, in agreement experimental observations. Beside formation 1:2 and, lesser extent, 1:3 host:guest complexes, also host–host interactions surface as well more unspecific host–guest govern process. demonstrated feasibility classical MD simulations calculate liquid phase paves way interpretation data that too be described by empirical models.