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dc.contributor.authorBourque, Alexander Jules
dc.contributor.authorRutledge, Gregory C
dc.date.accessioned2017-08-17T17:28:37Z
dc.date.available2017-08-17T17:28:37Z
dc.date.issued2016-05
dc.date.submitted2015-12
dc.identifier.issn0024-9297
dc.identifier.issn1520-5835
dc.identifier.urihttp://hdl.handle.net/1721.1/110967
dc.description.abstractCrystal growth from the melt of n-pentacontane (C50) was studied by molecular dynamics simulation. Quenching below the melting temperature gives rise to propagation of the crystal growth front into the C50 melt from a crystalline polyethylene surface. By tracking the location of the crystal–melt interface, crystal growth rates between 0.02 and 0.05 m/s were observed, for quench depths of 10–70 K below the melting point. These growth rates compare favorably with those from a previous study by Waheed et al. [ Polymer 2005, 46, 8689−8702]. Next, surface nucleation was identified with the formation of two-dimensional clusters of crystalline sites within layers parallel to the propagating growth front. Critical nucleus sizes, waiting times, and rates for surface nucleation were estimated by a mean first passage time analysis. A surface nucleation rate of ∼0.05 nm⁻² ns⁻¹ was observed, and it was nearly temperature-independent. Postcritical “spreading” of the surface nuclei to form a completely crystallized layer slowed with deeper supercooling.en_US
dc.description.sponsorshipNational Science Foundation (U.S.) Division of Civil, Mechanical and Manufacturing Innovation (CMMI-1235109)en_US
dc.language.isoen_US
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/acs.macromol.5b02757en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceProf. Rutledge via Erja Kajosaloen_US
dc.titleMolecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystalen_US
dc.typeArticleen_US
dc.identifier.citationBourque, Alexander et al. “Molecular Dynamics Simulation of Surface Nucleation During Growth of an Alkane Crystal.” Macromolecules 49, 9 (May 2016): 3619–3629 © 2016 American Chemical Societyen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemical Engineeringen_US
dc.contributor.approverRutledge, Gregory Cen_US
dc.contributor.mitauthorBourque, Alexander Jules
dc.contributor.mitauthorRutledge, Gregory C
dc.relation.journalMacromoleculesen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsBourque, Alexander; Locker, C. Rebecca; Rutledge, Gregory C.en_US
dspace.embargo.termsNen_US
dc.identifier.orcidhttps://orcid.org/0000-0001-9074-844X
dc.identifier.orcidhttps://orcid.org/0000-0001-8137-1732
mit.licensePUBLISHER_POLICYen_US


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