Modifications of the hydrogen bond network of liquid water in a cylindrical SiO2 pore

被引:96
作者
Hartnig, C
Witschel, W
Spohr, E
Gallo, P
Ricci, A
Rovere, M
机构
[1] Univ Ulm, Dept Theoret Chem, D-89069 Ulm, Germany
[2] Univ Roma Tre, Dipartimento Fis, INFM, Unita Ricerca Roma Tre, I-00146 Rome, Italy
关键词
D O I
10.1016/S0167-7322(99)00169-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 levers 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. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:127 / 137
页数:11
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