THE HARD TETRAHEDRON FLUID - A MODEL FOR THE STRUCTURE OF WATER

被引：16

作者：

KOLAFA, J

NEZBEDA, I

机构：

[1] E. Hala Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Prague, 165 02, Acad. Sci.

来源：

MOLECULAR PHYSICS | 1995年 / 84卷 / 02期

关键词：

D O I：

10.1080/00268979500100281

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 and thermodynamic properties of a fluid of regular hard tetrahedrons are studied by Monte Carlo simulations in an NPT ensemble. Hard tetrahedrons exhibit an extreme non-sphericity and their specific way of packing gives rise to a structure which has several features in common with the structure of water. It is shown that pentagonal formations of tetrahedrons from 'self-replicating structures' in the sense that was used by Speedy, R. J. (1984, J. phys. Chem., 88, 3364) to explain the properties of hydrogen-bonded water molecules.

引用

页码：421 / 434

页数：14

共 42 条

[1]

Allen M.P., 1990, COMPUTER SIMULATION, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2] 2-STATE THERMODYNAMICS AND TRANSPORT PROPERTIES FOR WATER AS ZEROTH-ORDER RESULTS OF A BOND LATTICE MODEL [J].