Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal
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 int...
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| Format: | Article |
| Language: | en_US |
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American Chemical Society (ACS)
2017
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| Online Access: | http://hdl.handle.net/1721.1/110967 https://orcid.org/0000-0001-9074-844X https://orcid.org/0000-0001-8137-1732 |
| _version_ | 1811074595986341888 |
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| author | Bourque, Alexander Jules Rutledge, Gregory C |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Bourque, Alexander Jules Rutledge, Gregory C |
| author_sort | Bourque, Alexander Jules |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T09:52:19Z |
| format | Article |
| id | mit-1721.1/110967 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T09:52:19Z |
| publishDate | 2017 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1109672022-09-26T14:14:45Z Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal Bourque, Alexander Jules Rutledge, Gregory C Massachusetts Institute of Technology. Department of Chemical Engineering Rutledge, Gregory C Bourque, Alexander Jules Rutledge, Gregory C 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. National Science Foundation (U.S.) Division of Civil, Mechanical and Manufacturing Innovation (CMMI-1235109) 2017-08-17T17:28:37Z 2017-08-17T17:28:37Z 2016-05 2015-12 Article http://purl.org/eprint/type/JournalArticle 0024-9297 1520-5835 http://hdl.handle.net/1721.1/110967 Bourque, 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 Society https://orcid.org/0000-0001-9074-844X https://orcid.org/0000-0001-8137-1732 en_US http://dx.doi.org/10.1021/acs.macromol.5b02757 Macromolecules Article 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. application/pdf American Chemical Society (ACS) Prof. Rutledge via Erja Kajosalo |
| spellingShingle | Bourque, Alexander Jules Rutledge, Gregory C Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal |
| title | Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal |
| title_full | Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal |
| title_fullStr | Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal |
| title_full_unstemmed | Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal |
| title_short | Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal |
| title_sort | molecular dynamics simulation of surface nucleation during growth of an alkane crystal |
| url | http://hdl.handle.net/1721.1/110967 https://orcid.org/0000-0001-9074-844X https://orcid.org/0000-0001-8137-1732 |
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