Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal.
Saved in:
| Title: | Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal. |
|---|---|
| Authors: | Bourque, Alexander1, Locker, C. Rebecca2, Rutledge, Gregory C.1 rutledge@mit.edu |
| Source: | Macromolecules. 5/10/2016, Vol. 49 Issue 9, p3619-3629. 11p. |
| Subjects: | Molecular dynamics, Crystal growth, Polyethylene, Nucleation, Alkanes, Temperature effect |
| Abstract: | Crystal 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. [ABSTRACT FROM AUTHOR] |
| Copyright of Macromolecules is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 116161965 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Bourque%2C+Alexander%22">Bourque, Alexander</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Locker%2C+C%2E+Rebecca%22">Locker, C. Rebecca</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Rutledge%2C+Gregory+C%2E%22">Rutledge, Gregory C.</searchLink><relatesTo>1</relatesTo><i> rutledge@mit.edu</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Macromolecules%22">Macromolecules</searchLink>. 5/10/2016, Vol. 49 Issue 9, p3619-3629. 11p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+growth%22">Crystal growth</searchLink><br /><searchLink fieldCode="DE" term="%22Polyethylene%22">Polyethylene</searchLink><br /><searchLink fieldCode="DE" term="%22Nucleation%22">Nucleation</searchLink><br /><searchLink fieldCode="DE" term="%22Alkanes%22">Alkanes</searchLink><br /><searchLink fieldCode="DE" term="%22Temperature+effect%22">Temperature effect</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Crystal 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. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Macromolecules is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=116161965 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.macromol.5b02757 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 11 StartPage: 3619 Subjects: – SubjectFull: Molecular dynamics Type: general – SubjectFull: Crystal growth Type: general – SubjectFull: Polyethylene Type: general – SubjectFull: Nucleation Type: general – SubjectFull: Alkanes Type: general – SubjectFull: Temperature effect Type: general Titles: – TitleFull: Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Bourque, Alexander – PersonEntity: Name: NameFull: Locker, C. Rebecca – PersonEntity: Name: NameFull: Rutledge, Gregory C. IsPartOfRelationships: – BibEntity: Dates: – D: 10 M: 05 Text: 5/10/2016 Type: published Y: 2016 Identifiers: – Type: issn-print Value: 00249297 Numbering: – Type: volume Value: 49 – Type: issue Value: 9 Titles: – TitleFull: Macromolecules Type: main |
| ResultId | 1 |
