A Theoretical Study of Crystal Growth in Nanoporous Materials Using the Monte Carlo Method

UoM administered thesis: Phd

  • Authors:
  • James Gebbie

Abstract

This work is aimed at understanding the underlying processes of crystal growth innanoporous materials at the molecular level utilising computational modelling. Thecoarse grain Monte Carlo program constructed over a number of works at the CNMhas shown success in modelling cubic zeolite systems. The goal of this work is toadapt the program to deal with the complexities of a wide range of different crystalsystems.There have been many studies of crystal growth and many problems solved howeverin zeolites there are still a lot of questions to answer. Growth rates and activationenergies for crystal growth processes in zeolites are some of the things that remainunsolved for zeolites. Coarse grain Monte Carlo modelling simplifies the problemand can provide an insight into the underlying processes that govern crystal growth.This study focused its energetics around the formation of stable closed cage surfacestructures deduced from careful study of the dissolution of zeolite L terraces. Twoapproaches from an energetic point of view were investigated during the course ofthis study, the first considered the energetics from an energy of attachment point ofview whilst the second focused on the energy of destabilisation with respect tocrystal bulk.In this study the crystal growth of the following systems were probedcomputationally LTA, SOD, LTL, ERI, OFF. Both zeolite and MOF crystal systemswere studied over the course of this work.The algorithm developed in study shows some potential in being able to give insightto experimental crystal growth chemists as to how changing the rates of growth ofcertain cage structures would affect the overall morphology of the crystal grown.They can then utilise their knowledge of how using certain cations or templates forexample can alter the stabilisation of certain cage structures to in effect designcrystals of desired properties.

Details

Original languageEnglish
Awarding Institution
Supervisors/Advisors
  • Michael Anderson (Supervisor)
Award date1 Aug 2014