Applications for two aspects of molecular simulations: static and dynamic

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dc.contributor.author Zhang, Ruqin
dc.contributor.department Mechanical Engineering
dc.date 2020-11-09T01:37:16.000
dc.date.accessioned 2021-02-26T09:02:22Z
dc.date.available 2021-02-26T09:02:22Z
dc.date.copyright Sat Jan 01 00:00:00 UTC 2005
dc.date.issued 2005-01-01
dc.description.abstract <p>This study consists of two applications of molecular simulation. For the first work, molecular simulations for self-assembled monolayer (SAM) formation on Au (111) substrate are conducted. The molecular system includes various interactions: Lennard-Jones, Morse potential, covalent bonding and metallic bonding. A multiscale frame work is developed to predict the phases of SAM formation under different coverage densities, as well as the surface stress development during the formation process. In order to investigate the surface stress generation, an adatom dipole based elastic interaction model is also employed. The ultimate simulation results for surface stress development obtained are of the same magnitude as reported in experimental observations. In the second work, the material detachment mechanism associated with chemical mechanical polishing (CMP) process is investigated. Based on an existing scratch intersection model, this work includes two parts: first, an analytical model is utilized to calculate the characteristic length that is related to the horizontal shear failure in scratch intersection model; then, molecular dynamics simulations are performed for the scratch intersection to find the associated characteristic length in atomistic scale. Both models are utilized to predict the relation between characteristic lengths and scratch depths for various values. Predictions from two approaches are compared with experimental observations to draw the correlation between experimental observations and simulation results.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/rtd/21031/
dc.identifier.articleid 22030
dc.identifier.contextkey 20115508
dc.identifier.doi https://doi.org/10.31274/rtd-20201107-588
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath rtd/21031
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/98398
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/rtd/21031/Zhang_ISU_2005_Z536.pdf|||Fri Jan 14 22:34:16 UTC 2022
dc.subject.keywords Mechanical engineering
dc.title Applications for two aspects of molecular simulations: static and dynamic
dc.type article
dc.type.genre thesis
dspace.entity.type Publication
relation.isOrgUnitOfPublication 6d38ab0f-8cc2-4ad3-90b1-67a60c5a6f59
thesis.degree.discipline Mechanical Engineering
thesis.degree.level thesis
thesis.degree.name Master of Science
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