Use this URL to cite or link to this record in EThOS:
Title: A theoretical study of crystal growth in nanoporous materials using the Monte Carlo method
Author: Gebbie, James Thomas
ISNI:       0000 0004 5363 9991
Awarding Body: University of Manchester
Current Institution: University of Manchester
Date of Award: 2014
Availability of Full Text:
Access from EThOS:
Access from Institution:
This work is aimed at understanding the underlying processes of crystal growth in nanoporous materials at the molecular level utilising computational modelling. The coarse grain Monte Carlo program constructed over a number of works at the CNM has shown success in modelling cubic zeolite systems. The goal of this work is to adapt the program to deal with the complexities of a wide range of different crystal systems. There have been many studies of crystal growth and many problems solved. In zeolites, however, there are still a lot of questions to answer. Growth rates and activation energies for crystal growth processes in zeolites are some of the things that remain unsolved for zeolites. Coarse grain Monte Carlo modelling simplifies the problem and can provide an insight into the underlying processes that govern crystal growth. This study focused its energetics around the formation of stable closed cage surface structures deduced from careful study of the dissolution of zeolite L terraces. Two approaches from an energetic point of view were investigated during the course of this study. The first considered the energetics from an energy of attachment point of view whilst the second focused on the energy of destabilisation with respect to crystal bulk. In this study the crystal growth of the following systems were probed computationally: LTA, SOD, LTL, ERI, OFF. Both zeolite and MOF crystal systems were studied over the course of this work. The algorithm developed in study shows some potential in being able to give insight to experimental crystal growth chemists as to how changing the rates of growth of certain cage structures would affect the overall morphology of the crystal grown. They can then utilise their knowledge of how using certain cations or templates, for example, can alter the stabilisation of certain cage structures to in effect design crystals of desired properties.
Supervisor: Anderson, Michael Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: Crystal Growth ; Zeolites ; Metal Organic Frameworks ; Monte Carlo ; Morphology Prediction