Show simple item record

dc.contributor.authorKimaev, Grigoriy 18:25:59 (GMT) 18:25:59 (GMT)
dc.description.abstractLiquid crystals are a unique and complicated class of phases of matter, also called “mesophases”, which exhibit properties such as solid-like elasticity and anisotropy, and liquid-like flow. The industrial application of liquid crystals in display technology has revolutionized our lives. Most notably, it has enabled the development of thin light displays presently found in many portable devices such as digital watches (and smartwatches), cellphones, laptops, desktop computer monitors and large screen televisions. With the recent advances in nanotechnology, liquid crystals have attracted much interest as a medium for dispersing and organizing nanoparticles, the presence of which also alters the properties of the liquid crystal host and gives rise to new composite materials. The possible applications of these new materials reach far beyond displays. However, in order to understand how to design devices based on liquid crystal-nanoparticle mixtures, it is first essential to understand the structure of the latter at molecular resolution. To this end, computer simulation can provide invaluable insights. This thesis presents a study using a pairwise intermolecular potential capable of describing interactions between liquid crystal molecules and nanoparticles in a liquid crystal-nanoparticle mixture. The so-called Zewdie-Corner potential is a Lennard-Jones type anisotropic pairwise potential where strength (energy scale) and range (length scale) parameters are expanded in terms of an orthogonal basis set of functions with respect to relative orientation and separation distance. This molecular coarse-grained methodology has been employed to represent liquid crystal molecules with cylinder-like shapes and nanoparticles with spherical shapes. Equilibrium structures of domains comprised exclusively of liquid crystal molecules, as well as domains with varying number fractions of liquid crystal molecules and nanoparticles, have been investigated using the Monte Carlo simulation technique in the isobaric-isothermal ensemble. Thermodynamic observables have been calculated and used to draw conclusions as to the molecular-scale structure and thermodynamics of the simulated liquid crystal-nanoparticle mixtures.en
dc.publisherUniversity of Waterloo
dc.subjectmonte carloen
dc.subjectcoarse grainingen
dc.subjectliquid crystalsen
dc.subjectanisotropic pairwise potentialen
dc.subjectZewdie-Corner potentialen
dc.subjectLennard-Jones potentialen
dc.subjectGay-Berne potentialen
dc.subjectorthogonal basis expansionen
dc.titleCoarse-Grained Molecular Monte Carlo Simulations of Liquid Crystal-Nanoparticle Mixturesen
dc.typeMaster Thesisen
dc.subject.programChemical Engineeringen Engineeringen
uws-etd.degreeMaster of Applied Scienceen

Files in this item


This item appears in the following Collection(s)

Show simple item record


University of Waterloo Library
200 University Avenue West
Waterloo, Ontario, Canada N2L 3G1
519 888 4883

All items in UWSpace are protected by copyright, with all rights reserved.

DSpace software

Service outages