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Monte Carlo Simulation of Adsorption Processes on Heterogeneous Crystal Surfaces

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thesis
posted on 2021-11-22, 21:55 authored by Rajabibonab, Leila

The simulation of adsorption processes on a heterogeneous crystal surface is the main interest of this thesis. Two applications of this event have been developed with Kinetic Monte Carlo simulation. One is how to control the crystal growth by macromolecules and the other is how to measure the effective rate of interactions near a crystal surface. The first part of this thesis, considers the effective rate of catalytic conversion on a heterogeneous catalytic surface. We assume the crystal surface has two types of active site, one is neutral and the other one is highly active. We compared our result from simulation with the analytical method that is given by the homogenization theory. Our result revealed the importance of patterns of surface energies and the size of them on reaction rate.  In the second project we consider the adsorption of a homopolymer chain on a crystal surface with two types of surface energies in order to limit the growth of one site and let the other sites grow more. We developed a new Kinetic Monte Carlo simulation method in this part, which was also applied to block copolymer chains that are more complex than a homo-polymer chain. Using this method four important phases of the polymer chains at high temperatures and also the free energies of the system across different patterns of active sites have been found. We tested different types of co-polymers to find the most differentiative block copolymer for controlling the crystal growth.

History

Copyright Date

2017-01-01

Date of Award

2017-01-01

Publisher

Te Herenga Waka—Victoria University of Wellington

Rights License

Author Retains Copyright

Degree Discipline

Physics

Degree Grantor

Te Herenga Waka—Victoria University of Wellington

Degree Level

Doctoral

Degree Name

Doctor of Philosophy

ANZSRC Type Of Activity code

970102 Expanding Knowledge in the Physical Sciences

Victoria University of Wellington Item Type

Awarded Doctoral Thesis

Language

en_NZ

Victoria University of Wellington School

School of Chemical and Physical Sciences

Advisors

Hendy, Shaun