Demixing, surface nematization, and competing adsorption in binary
mixtures of hard rods and hard spheres under confinement
mixtures of hard rods and hard spheres under confinement
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Author(s)
Wu, Liang
Malijevsky, Alexandr
Avendano, Carlos
Muller, Erich
Jackson, G
Type
Journal Article
Abstract
A molecular simulation study of binary mixtures of hard spherocylinders (HSCs) and hard spheres (HSs)
confined between two structureless hard walls is presented. The principal aim of the work is to understand
the effect of the presence of hard spheres on the entropically-driven surface nematization of the hard rod-like
particles at the walls. The mixtures are studied using a constant normal-pressure Monte Carlo algorithm.
The surface adsorption at different compositions of hard spheres is examined in detail. At moderate hard-
sphere concentrations preferential adsorption of the spheres at the wall is found. However, at moderate to
high pressure (density), we observe a crossover in the adsorption behaviour with nematic layers of the rods
forming at the walls leading to a local demixing of the system. The presence of the spherical particles is seen
to destabilize the surface nematization of the rods, and the degree of demixing increases on increasing the HS
concentration.
confined between two structureless hard walls is presented. The principal aim of the work is to understand
the effect of the presence of hard spheres on the entropically-driven surface nematization of the hard rod-like
particles at the walls. The mixtures are studied using a constant normal-pressure Monte Carlo algorithm.
The surface adsorption at different compositions of hard spheres is examined in detail. At moderate hard-
sphere concentrations preferential adsorption of the spheres at the wall is found. However, at moderate to
high pressure (density), we observe a crossover in the adsorption behaviour with nematic layers of the rods
forming at the walls leading to a local demixing of the system. The presence of the spherical particles is seen
to destabilize the surface nematization of the rods, and the degree of demixing increases on increasing the HS
concentration.
Date Issued
2018-04-28
Date Acceptance
2018-03-23
Citation
Journal of Chemical Physics, 2018, 148
ISSN
0021-9606
Publisher
AIP Publishing
Journal / Book Title
Journal of Chemical Physics
Volume
148
Copyright Statement
© 2018 Author(s). All article content,
except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/)
except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/)
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/E016340/1
EP/J014958/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
NEMATIC LIQUID-CRYSTAL
MONTE-CARLO-SIMULATION
PHASE-BEHAVIOR
MOLECULAR SIMULATION
COMPUTER-SIMULATION
CAPILLARY NEMATIZATION
INTERFACIAL PROPERTIES
COMPLEX STRUCTURES
WALL INTERFACE
SMECTIC PHASE
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status
Published
Article Number
164701
Date Publish Online
2018-04-23