Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

Polymorphism in biomineral nanoparticles

Tools
- Tools
+ Tools

Bano, Anthony M. (2012) Polymorphism in biomineral nanoparticles. PhD thesis, University of Warwick.

[img]
Preview
Text
WRAP_THESIS_Bano_2012.pdf - Submitted Version

Download (19Mb) | Preview
Official URL: http://webcat.warwick.ac.uk/record=b2582455~S1

Request Changes to record.

Abstract

Biomineralisation is the process by which living things produce hard mineral
tissues with unique physical properties. The study of this process can help
us produce biomimetic materials, reproducing such properties, with the study of
nucleation and crystallisation of the materials being particularly important. I have
used molecular simulation techniques to help gain a greater understanding of these
processes, focussing particularly on identifying the conformations and solid phases
available to nanoparticles of two biomineral compounds.
The bones and teeth of mammals are made largely of calcium phosphates.
I have used metadynamics to study nanoparticles of tricalcium phosphate (TCP)
and have identified high and lower order configurations. To facilitate this work I
reviewed the extant empirical potentials for calcium phosphate systems, selecting
the most appropriate for TCP.
Calcium carbonate, found in examples throughout the animal kingdom, has
three crystalline polymorphs relevant to biomineralisation: calcite, aragonite and
vaterite. While nanoparticles of calcite have been extensively studied the other
polymorphs have been neglected to date. In this work I present a technique for predicting
crystalline morphologies for all three polymorphs across a range of sizes, and
compare the energetic ordering. In water the energetic ordering of the nanoparticles
is heavily dependent on nanoparticle size.
Furthermore, I present work calculating the surface enthalpies of a variety of
calcium carbonate surfaces, many of which are negative. It appears that entropic
penalty of ordered water is key to understanding the stability of nanocrystals.
Also presented is an application of the nudged elastic band method to study
transitions between nanoparticle crystal conformations. Between all three crystal
polymorphs the nanoparticles passed through an amorphous region of phase space.
These results have also been used to evaluate order parameters for use in metadynamics
simulations.

Item Type: Thesis (PhD)
Subjects: Q Science > QH Natural history
Library of Congress Subject Headings (LCSH): Biomineralization, Biomimetic materials -- Mathematical models, Calcium carbonate -- Mathematical models, Nanoparticles -- Mathematical models
Official Date: July 2012
Dates:
DateEvent
July 2012Submitted
Institution: University of Warwick
Theses Department: Molecular Organisation and Assembly in Cells
Thesis Type: PhD
Publication Status: Unpublished
Supervisor(s)/Advisor: Rodger, Mark ; Quigley, David, Ph.D.
Description:

Supplementary material can be found on CD housed with hard copy - please see Official URL for details of how to access this.

Extent: xi, 207 leaves : ill., charts
Language: eng

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item

Downloads

Downloads per month over past year

View more statistics

twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us