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The interaction between cellulosic material and benzophenone was studied by molecular modeling. A model of the crystalline part of a native microfibril was built from previously published coordinates of the Iβ allomorph. This model presents three faces, namely (200), (110), and (110), of about the same surface area. The energetical and geometrical characteristics of the benzophenone adsorption onto this microfibril were studied with a Monte Carlo protocol. It was shown that the interaction does occur on the three faces and was stabilized by both van der Waals and electrostatic forces. On the hydrophobic (200) face, a large number of interacting sites without specific geometry were sampled by the adsorbing molecule. The hydrophilic surfaces, (110) and (110), also have many interaction sites, but in contrast, the orientation of the adsorbed molecules is more strict. These two hydrophilic surfaces display equivalent behavior. Three surfaces (crystalline (110) and (200) and amorphous) subjected to periodic...