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Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: a molecular dynamics study

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dc.contributor.authorCheng, S.en
dc.contributor.authorGrest, G. S.en
dc.contributor.departmentPhysicsen
dc.coverage.spatialUnited Statesen
dc.date.accessioned2017-02-25T19:32:44Zen
dc.date.available2017-02-25T19:32:44Zen
dc.date.issued2012-06-07en
dc.description.abstractLarge-scale molecular dynamics simulations are used to simulate a layer of nanoparticles floating on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by linear homopolymers, are studied. The organization and diffusion of the nanoparticles are analyzed as the nanoparticle density and the contact angle between the nanoparticles and liquid are varied. When the interaction between the nanoparticles and liquid is reduced the contact angle increases and the nanoparticles ride higher on the liquid surface, which enables them to diffuse faster. In this case the short-range order is also reduced as seen in the pair correlation function. For the polymeric liquids, the out-of-layer fluctuation is suppressed and the short-range order is slightly enhanced. However, the diffusion becomes much slower and the mean square displacement even shows sub-linear time dependence at large times. The relation between diffusion coefficient and viscosity is found to deviate from that in bulk diffusion. Results are compared to simulations of the identical nanoparticles in 2-dimensions.en
dc.description.versionPublished versionen
dc.identifier.doihttps://doi.org/10.1063/1.4725543en
dc.identifier.eissn1089-7690en
dc.identifier.issue21en
dc.identifier.urihttp://hdl.handle.net/10919/75159en
dc.identifier.volume136en
dc.language.isoenen
dc.relation.urihttp://www.ncbi.nlm.nih.gov/pubmed/22697561en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectDiffusionen
dc.subjectMembranes, Artificialen
dc.subjectMolecular Dynamics Simulationen
dc.subjectMolecular Structureen
dc.subjectNanoparticlesen
dc.subjectPolymersen
dc.subjectSurface Propertiesen
dc.subjectViscosityen
dc.subjectVolatilizationen
dc.titleStructure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: a molecular dynamics studyen
dc.title.serialJournal of Chemical Physicsen
dc.typeArticle - Refereeden
dc.type.otherResearch Support, U.S. Gov't, Non-P.H.S.en
pubs.organisational-group/Virginia Techen
pubs.organisational-group/Virginia Tech/All T&R Facultyen
pubs.organisational-group/Virginia Tech/Scienceen
pubs.organisational-group/Virginia Tech/Science/COS T&R Facultyen
pubs.organisational-group/Virginia Tech/Science/Physicsen

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