Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field

dc.contributor.author Waltmann, Curt
dc.contributor.author Horst, Nathan
dc.contributor.author Travesset, Alex
dc.contributor.department Ames National Laboratory
dc.contributor.department Department of Physics and Astronomy
dc.contributor.department Department of Materials Science and Engineering
dc.contributor.department Ames Laboratory
dc.date 2019-09-20T15:01:10.000
dc.date.accessioned 2020-06-29T23:23:11Z
dc.date.available 2020-06-29T23:23:11Z
dc.date.issued 2018-07-20
dc.description.abstract <p>We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We analyze large cores (up to 10 nm in diameter) and ligands with unsaturated carbon bonds (oleic acid) and we investigate the accuracy of the computed potential of mean force by comparing different force fields. We also analyze the vortices that determine the bonding, including the case of asymmetric nanocrystals, and discuss effects related to the intrinsic anisotropy of the core. Overall our results are in agreement with the predictions of the recently proposed orbifold topological model.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/438/
dc.identifier.articleid 1426
dc.identifier.contextkey 15048695
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/438
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7385
dc.language.iso en
dc.relation.ispartofseries IS-J 9722
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/438/IS_J_9722.pdf|||Sat Jan 15 00:16:41 UTC 2022
dc.source.uri 10.1063/1.5039495
dc.subject.disciplines Biological and Chemical Physics
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Materials Science and Engineering
dc.subject.disciplines Nanoscience and Nanotechnology
dc.title Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field
dc.type article
dc.type.genre article
dspace.entity.type Publication
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relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
relation.isOrgUnitOfPublication bf9f7e3e-25bd-44d3-b49c-ed98372dee5e
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