title: A combined modelling and experimental study of the surface energetics of alpha-lactose monohydrate.
abstract: The surface energy of alpha-lactose monohydrate measured by inverse gas chromatography (IGC) is reported along with a dynamic molecular modelling study of the interaction of the various molecular probes with different surfaces of alpha-lactose monohydrate. The IGC results show that alpha-lactose monohydrate is acidic in nature. Using quantitative calculations of the energy of adsorption, the acidic nature of the surface is confirmed and the calculated values agree closely with the experimentally measured values. Along with the acidic nature, dynamic molecular modelling also reveals that the presence of a channel and water molecules on a surface affects the surface energetics of that face. The presence of water on the surface can decrease or increase the surface energy by either blocking or attracting a probe molecule, respectively. This property of water depends on its position and association with other functional groups present on the surface. The effect of a channel or cavity on the surface energy is shown to depend on its size, which determines whether the functional groups in the channel are assessable by probe molecules or not. Overall molecular modelling explains, at the molecular level, the effect of different factors affecting the surface energy of individual faces of the crystal.
authors: Institute of Pharmaceutical Innovation, School of Pharmacy, University of Bradford, Bradford, UK. a.saxena1@yahoo.co.uk
authors: A
authors: A
authors: Saxena
authors: J
authors: J
authors: Kendrick
authors: I M
authors: IM
authors: Grimsey
authors: R
authors: R
authors: Roberts
authors: P
authors: P
authors: York
mesh_terms: D002236:Carbohydrate Conformation; D002849:Chromatography, Gas; D003198:Computer Simulation; D003460:Crystallization; D004735:Energy Transfer; D007785:Lactose / Q000737:chemistry*; D008956:Models, Chemical; D013499:Surface Properties
chemical_list: D007785:Lactose