A MOLECULAR-DYNAMICS STUDY OF PREFREEZING HARD-SPHERES AT A SMOOTH HARD-WALL

被引：44

作者：

COURTEMANCHE, DJ

PASMORE, TA

VANSWOL, F

机构：

[1] Department of Chemical Engineering, University of Illinois at Urbana-Champaign, Urbana, IL

[2] Department of Chemical Engineering, Purdue University, West Lafayette, IN

来源：

MOLECULAR PHYSICS | 1993年 / 80卷 / 04期

关键词：

D O I：

10.1080/00268979300102721

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：

Presented is work demonstrating for the first time prefreezing phenonema for a crystal-fluid simulation. A molecular dynamics simulation was undertaken using a two-phase crystal-fluid system of hard spheres in contact with a smooth hard wall. The walls bound the system in one dimension and their positions are allowed to fluctuate in order to maintain a constant normal pressure. Periodic boundary conditions are used in the other two dimensions. The simulation box dimensions, adsorption, and density profiles were monitored for various pressures and the results are reported herein. The adsorption was found to diverge as the system neared the coexistence pressure. Crystal layers were found to form at pressures well below that needed to form crystal in a bulk system.

引用

页码：861 / 875

页数：15

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