Computer simulation of small molecules adsorbed on graphite
Computer simulation of small molecules adsorbed on graphite
Computer simulations of carbon tetraflouride, at sub commensurate monolayer coverages, on the basal plane of graphite have been performed using the molecular dynamics technique. A potential model has been developed which reproduces the experimentally observed melting temperature and the correct solid structure prior to melting. The time dependent, and time averaged, translational and orientational order of the solid phases of carbon tetraflouride on graphite have been investigated. The structure of patches at low temperature has been compared to structures proposed from the interpretation of experimental data.
The link cell algorithm for molecular dynamics has been modified for use on shared memory parallel computers. When using short range potentials this algorithm is shown to achieve performance levels greater than those possible on traditional vector supercomputers. The performance of the algorithm is shown to scale linearly when the number of processors applied to the problem is changed.
The parallel molecular dynamics code has been modified to perform simulations of nitrogen adsorbed on graphite. Large scale simulations of patches at coverages slightly above the commensurate monolayer density have allowed the investigation of the formation, and structure, of domain walls. Translational and orientational order of molecules in these systems has been studied. The free energy difference been two proposed structures for the domain walls has been calculated. Results are compared to experimental observations and simulations of domain walls of krypton adsorbed on graphite. Simulations performed at higher densities have been compared with experimental data in an attempt to confirm the interpretation of the LEED measurements.
University of Southampton
Pinches, Mark Robert Smythe
1993
Pinches, Mark Robert Smythe
Pinches, Mark Robert Smythe
(1993)
Computer simulation of small molecules adsorbed on graphite.
University of Southampton, Doctoral Thesis.
Record type:
Thesis
(Doctoral)
Abstract
Computer simulations of carbon tetraflouride, at sub commensurate monolayer coverages, on the basal plane of graphite have been performed using the molecular dynamics technique. A potential model has been developed which reproduces the experimentally observed melting temperature and the correct solid structure prior to melting. The time dependent, and time averaged, translational and orientational order of the solid phases of carbon tetraflouride on graphite have been investigated. The structure of patches at low temperature has been compared to structures proposed from the interpretation of experimental data.
The link cell algorithm for molecular dynamics has been modified for use on shared memory parallel computers. When using short range potentials this algorithm is shown to achieve performance levels greater than those possible on traditional vector supercomputers. The performance of the algorithm is shown to scale linearly when the number of processors applied to the problem is changed.
The parallel molecular dynamics code has been modified to perform simulations of nitrogen adsorbed on graphite. Large scale simulations of patches at coverages slightly above the commensurate monolayer density have allowed the investigation of the formation, and structure, of domain walls. Translational and orientational order of molecules in these systems has been studied. The free energy difference been two proposed structures for the domain walls has been calculated. Results are compared to experimental observations and simulations of domain walls of krypton adsorbed on graphite. Simulations performed at higher densities have been compared with experimental data in an attempt to confirm the interpretation of the LEED measurements.
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Published date: 1993
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Local EPrints ID: 462264
URI: http://eprints.soton.ac.uk/id/eprint/462264
PURE UUID: de79c41c-b919-4f60-91c6-4c25d0b57874
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Date deposited: 04 Jul 2022 19:04
Last modified: 04 Jul 2022 19:04
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Author:
Mark Robert Smythe Pinches
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