title: Molecular dynamics and neutron scattering study of glucose solutions confined in MCM-41.
abstract: Glucose aqueous solutions confined in MCM-41 cylindrical pores of diameter 3.2 nm have been studied by molecular dynamics (MD) simulations and quasielastic neutron scattering (QENS). MD simulations reveal a strong preferential interaction of glucose molecules with the silica walls, which induces significant concentration gradients within the pore. The influence of glucose on the structural and dynamical properties of water strongly depends on the region of the pore considered. The distortion of the hydrogen bond network (HBN) and of the tetrahedral organization of interfacial water molecules induced by silica is much stronger than that induced by glucose molecules. The interfacial glucose molecules diffuse about 1 order of magnitude slower than those in the core region. Differences in affinities for silica of the different species in confined hydrogen-bonded mixtures induce significant structural and dynamical heterogeneities not present in bulk solutions.
authors.affiliation: Department of Food Science, Cornell University, Ithaca, New York 14853, USA.
authors.forename: Adrien
authors.initials: A
authors.lastname: Lerbret
authors.forename: Gérald
authors.initials: G
authors.lastname: Lelong
authors.forename: Philip E
authors.initials: PE
authors.lastname: Mason
authors.forename: Marie-Louise
authors.initials: ML
authors.lastname: Saboungi
authors.forename: John W
authors.initials: JW
authors.lastname: Brady
mesh_terms: D004058:Diffusion; D005947:Glucose / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D033363:Neutron Diffraction; D012822:Silicon Dioxide / Q000737:chemistry*
chemical_list: C509968:MCM-41; D012822:Silicon Dioxide; D005947:Glucose