J. Phys. IV France 10 (2000) Pr7-203-Pr7-206
Molecular dynamics study of the glass transition in confined waterP. Gallo and M. Rovere
Dipartimento di Fisica, Università di Roma Tre, and Istituto Nazionale per la Fisica della Materia, Unità di Ricerca Roma Tre, Via della Vasca Navale 84, 00146 Roma, Italy
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong hydrophilic surface, the dynamic behaviour of the liquid appears to be strongly dependent on the hydration level. The approach to the glass transition of confined water is investigated on lowering hydration and on supercooling in the framework of Mode Coupling Theories. At higher hydrations two quite distinct subsets of water molecules are detectable. Those belonging to the first layer close to the substrate suffer a severe slowing down, while the remaining ones display a scenario typical of supercooled liquids approaching the kinetic glass transition.
© EDP Sciences 2000