Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2000-02-29
J. Mol. Liq. vol. 85, p. 127 (2000)
Physics
Condensed Matter
Statistical Mechanics
Talk presented at "Physics of Liquids: Foundations, Highlights, Challenge", Murau Sept. 1998. To appear in J. Mol. Liq
Scientific paper
We present results of molecular dynamics simulations of water confined in a silica pore. A cylindrical cavity is created inside a vitreous silica cell with geometry and size similar to the pores of real Vycor glass. The simulations are performed at different hydration levels. At all hydration levels water adsorbs strongly on the Vycor surface; a double layer structure is evident at higher hydrations. At almost full hydration the modifications of the confinement-induced site-site pair distribution functions are in qualitative agreement with neutron diffraction experiment. A decrease in the number of hydrogen bonds between water molecules is observed along the pore radius, due to the tendency of the molecules close to the substrate to form hydrogen-bonds with the hydrophilic pore surface. As a consequence we observe a substrate induced distortion of the H-bond tetrahedral network of water molecules in the regions close to the surface.
Gallo Paola
Hartnig C.
Ricci Maria Antonietta
Rovere Marco
Spohr E.
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