title: Microscopic mechanism of water diffusion in glucose glasses.
abstract: The preservation of biomaterials depends critically on the mobility of water in the glassy state, manifested as a secondary beta relaxation and diffusion. We use coarse grain simulations to elucidate the molecular mechanism underlying the relaxations for water-glucose glass, finding two pathways for water diffusion: (i) water jumps into neighbor water positions (linking to water structure), and (ii) water jumps into glucose positions (coupling to glucose rotation). This work suggests strategies for enhancing preservation by stiffening the segmental motions of the carbohydrates.
authors.affiliation: Materials and Process Simulation Center, Division of Chemistry and Chemical Engineering, California Institute of Technology (MC 139-74), Pasadena, 91125, USA.
authors.forename: Valeria
authors.initials: V
authors.lastname: Molinero
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard
mesh_terms: D002236:Carbohydrate Conformation; D004058:Diffusion; D005519:Food Preservation; D005898:Glass; D005947:Glucose / Q000737:chemistry*; D008958:Models, Molecular; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D005947:Glucose