Monte Carlo simulation of primitive water in slit-like pores:: networks and clusters

被引：11
|
作者：
Galle, J [1 ]
Vörtler, HL [1 ]
机构：
[1] Univ Leipzig, Inst Theoret Phys, Dept Mol Dynam & Comp Simulat, D-04109 Leipzig, Germany
来源：
SURFACE SCIENCE | 1999年 / 421卷 / 1-2期
关键词：
computer simulations; equilibrium thermodynamics and statistical mechanics; liquid surfaces; physical adsorption; surface structure; morphology; roughness and topology;
D O I：
10.1016/S0039-6028(98)00809-7
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：
The structure of water in smooth slit-like pores is studied by means of a primitive molecular model of associating fluids due to Nezbeda and Smith [W.R. Smith, I. Nezbeda, J. Chem. Phys. 81 (1984) 3694]. MC simulations in an NVT ensemble are performed for different slit widths L ranging from one to about three diameters of the water molecule. Detailed information about cluster and network formation of the associating fluid confined in the pores is obtained. The change of the aggregate topology from linear chains in case of quasi two-dimensional narrow slits into tetrahedral bulk-like structures in wider slits is studied by the increase of L. The research provides basic knowledge for a theoretical understanding of hydration phenomena at interfaces at a molecular level. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码：33 / 43
页数：11
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