Ordering of hard particles between hard walls

被引:63
作者
Chrzanowska, A
Teixeira, PIC
Ehrentraut, H
Cleaver, DJ
机构
[1] Inst Super Tecn, Dept Mat Engn, P-1049001 Lisbon, Portugal
[2] Tech Univ Darmstadt, Inst Mech AG3, D-64289 Darmstadt, Germany
[3] Sheffield Hallam Univ, Inst Mat Res, Sheffield S1 1WB, S Yorkshire, England
[4] Krakow Univ Technol, Inst Phys, PL-30084 Krakow, Poland
关键词
D O I
10.1088/0953-8984/13/21/306
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The structure of a fluid of hard Gaussian overlap particles of elongation kappa = 5, confined between two hard walls, has been calculated from density-functional theory and Monte Carlo simulations. By using the exact expression for the-excluded Volume kernel (Velasco E and Mederos L 1998 J. Chem. Phys. 109 2361) and solving the appropriate Euler-Lagrange equation entirely numerically, we have been able to extend our theoretical predictions into the nematic phase, which had up till now remained relatively unexplored due to the high computational cost. Simulation reveals a rich adsorption behaviour with increasing bulk density, which is described semi-quantitatively by the theory without any adjustable parameters.
引用
收藏
页码:4715 / 4726
页数:12
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