Molecular dynamics applications and techniques : a comparison study of silica potentials and techniques for accelerating computation Public Deposited

http://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/9p290d85x

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  • This thesis presents a study of applications and techniques for molecular dynamics simulations. Three studies are presented that are intended to improve our ability to simulate larger systems more realistically. A comparison study of two- and three-body potential models for liquid and amorphous Si0₂ is presented. The structural, vibrational, and dynamic properties of the substance are compared using two- and three-body potential energy models against experimental results. The three-body interaction does poorly at reproducing the experimental phonon density of states, but better at reproducing the Si-O-Si bond angle distribution. The three-body interaction also produces much higher diffusivities than the two-body interactions. A study of tabulated functions in molecular dynamics is presented. Results show that the use of tabulated functions as a method for accelerating the force and potential energy calculation can be advantageous for interactions above a certain complexity level. The decrease in precision due to the use of tabulated functions is negligible when the tables are sufficiently large. Finally, an investigation into the benefits of multi-threaded programming for molecular dynamics is presented.
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  • description.provenance : Approved for entry into archive by Patricia Black(patricia.black@oregonstate.edu) on 2012-09-05T17:40:44Z (GMT) No. of bitstreams: 1 WolffDavid1999.pdf: 4290526 bytes, checksum: a2a69a22b5900b5fdf7675d843e68645 (MD5)
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  • description.provenance : Approved for entry into archive by Patricia Black(patricia.black@oregonstate.edu) on 2012-09-05T17:38:43Z (GMT) No. of bitstreams: 1 WolffDavid1999.pdf: 4290526 bytes, checksum: a2a69a22b5900b5fdf7675d843e68645 (MD5)

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