Show simple item record

dc.creatorMendez-Villuendas, Eduardoen_US
dc.date.accessioned2007-03-15T12:23:50Zen_US
dc.date.accessioned2013-01-04T04:26:45Z
dc.date.available2008-03-16T08:00:00Zen_US
dc.date.available2013-01-04T04:26:45Z
dc.date.created2007-03en_US
dc.date.issued2007-03en_US
dc.date.submittedMarch 2007en_US
dc.identifier.urihttp://hdl.handle.net/10388/etd-03152007-122350en_US
dc.description.abstractThe goal of this work is to provide a detailed description of the freezing mechanism in gold clusters. This is accomplished by using constrained Monte Carlo simulations combined with parallel tempering algorithms to evaluate the free energy barriers for various temperatures with respect to crystalline order parameters on a 456 atom cluster. Our simulation results help us to challenge the usual assumption of classic nucleation theory where nucleation starts at the center of a cluster, showing instead that nucleation is favored by freezing started at the surface. We study simplistic phenomenological models for surface freezing and find that the three phase contact line free energy term must be included in order to properly describe the features of the free energy barriers. Furthermore, we propose an alternative free energy parameter with which we are able to identify a kinetic spinodal temperature where the nucleation barrier disappears and find that the critical cluster size remains finite at the limit of stability of the fluid phase. This result is supported by Molecular Dynamics simulations.en_US
dc.language.isoen_USen_US
dc.subjectclassical nucleation theoryen_US
dc.subjectcluster nucleationen_US
dc.subjectspinodalen_US
dc.subjectphase transitionen_US
dc.subjectfreezing mechanismen_US
dc.titleNucleation in gold nanoclustersen_US
thesis.degree.departmentChemistryen_US
thesis.degree.disciplineChemistryen_US
thesis.degree.grantorUniversity of Saskatchewanen_US
thesis.degree.levelMastersen_US
thesis.degree.nameMaster of Science (M.Sc.)en_US
dc.type.materialtexten_US
dc.type.genreThesisen_US
dc.contributor.committeeMemberPaige, Matthew F.en_US
dc.contributor.committeeMemberFoley, Stephen R.en_US
dc.contributor.committeeMemberBowles, Richard K.en_US
dc.contributor.committeeMemberScott, Roberten_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record