Thesis-1995-Beardmore.pdf (7.16 MB)
Dynamical simulation of multicomponent carbon based materials
thesis
posted on 2013-09-13, 12:48 authored by Keith M. BeardmoreThis thesis describes the simulation of important dynamical processes
involving carbon based materials. Much of the research has been aimed at
examining the properties of C6o (buckminsterfullerene), the recently discovered
third allotrope of carbon. Classical Molecular Dynamics (MD) simulation has
been applied to study such diverse processes as fullerene film growth, the
interaction of fullerenes with graphite and bare and hydrogen terminated crystal
surfaces, and the implantation of atoms within C6o. We have also studied
radiation damage to polymers and graphite. Collaboration with experimentalists
has resulted in realistic simulations being conducted to examine physical
processes. The results of simulations have been able to explain experimental
results and suggest alternative methods of achieving the goals of the experiment.
Several algorithms designed to improve the efficiency of simulations have
been programmed and tested. Timing results for these various algorithms are
presented and the most successful have been incorporated into a new MD
simulation code. This has enabled systems of up to 100,000 atoms to be studied in
a realistic time using single workstations (e.g. IBM RS6000 and SUN Sparc-10).
The interaction of atoms is modelled by many-body potential functions. Several
potential fuctions that describe covalent systems have been programmed. New
· potential functions have been produced to model the long-range interactions that
occur in graphite, fullelite and polymer systems, and a three-component, manybody
potential has been developed for the accurate and efficient simulation of
carbon-silicon-hydrogen systems. Computer visualisation and animation
techniques have been applied to the interpretation and display of simulation
results.
History
School
- Science
Department
- Mathematical Sciences
Publisher
© Keith Michael BeardmorePublication date
1995Notes
A Doctoral Thesis. Submitted in partial fulfilment of the requirements for the award of Doctor of Philosophy of Loughborough UniversityEThOS Persistent ID
uk.bl.ethos.295629Language
- en