Flow-induced density fluctuation assisted nucleation in polyethylene
The nucleation processes of polyethylene under quiescent and shear flow conditions are comparatively studied with all-atom molecular dynamics simulations. Under both conditions, nucleation is demonstrated to be a two-step process, which, however, proceeds via different intermediate orders. Quiescent...
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| Veröffentlicht in: | The Journal of chemical physics 2018-12, Vol.149 (22), p.224901-224901 |
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| container_title | The Journal of chemical physics |
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| creator | Tang, Xiaoliang Yang, Junsheng Tian, Fucheng Xu, Tingyu Xie, Chun Chen, Wei Li, Liangbin |
| description | The nucleation processes of polyethylene under quiescent and shear flow conditions are comparatively studied with all-atom molecular dynamics simulations. Under both conditions, nucleation is demonstrated to be a two-step process, which, however, proceeds via different intermediate orders. Quiescent nucleation is assisted by local order structures, while flow-induced nucleation is promoted by density fluctuation, which is a coupling effect of conformational and orientational orderings. Flow drives the transformation from flexible chains to conformational ordered segments and circumvents the entropic penalty, which is the most peculiar and rate-limited step in polymer crystallization. This work suggests that the acceleration of the nucleation rate in orders of magnitude by flow is mainly attributed to the different kinetics pathway via conformational/orientational ordering—density fluctuation—nucleation. |
| doi_str_mv | 10.1063/1.5054273 |
| format | Article |
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Under both conditions, nucleation is demonstrated to be a two-step process, which, however, proceeds via different intermediate orders. Quiescent nucleation is assisted by local order structures, while flow-induced nucleation is promoted by density fluctuation, which is a coupling effect of conformational and orientational orderings. Flow drives the transformation from flexible chains to conformational ordered segments and circumvents the entropic penalty, which is the most peculiar and rate-limited step in polymer crystallization. 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Under both conditions, nucleation is demonstrated to be a two-step process, which, however, proceeds via different intermediate orders. Quiescent nucleation is assisted by local order structures, while flow-induced nucleation is promoted by density fluctuation, which is a coupling effect of conformational and orientational orderings. Flow drives the transformation from flexible chains to conformational ordered segments and circumvents the entropic penalty, which is the most peculiar and rate-limited step in polymer crystallization. This work suggests that the acceleration of the nucleation rate in orders of magnitude by flow is mainly attributed to the different kinetics pathway via conformational/orientational ordering—density fluctuation—nucleation.</description><subject>Coupling (molecular)</subject><subject>Crystallization</subject><subject>Density</subject><subject>Molecular conformation</subject><subject>Molecular dynamics</subject><subject>Nucleation</subject><subject>Physics</subject><subject>Polyethylene</subject><subject>Polyethylenes</subject><subject>Shear flow</subject><subject>Variation</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp90EFLwzAUB_AgipvTg19ACl5U6HwvSdP2KNOpMPCi55ImKXZk6WxSpN_ezk4PHjw9eO_Hn8efkHOEOYJgtzhPIOE0ZQdkipDlcSpyOCRTAIpxLkBMyIn3awDAlPJjMmGQJIwmfErul7b5jGunO2V0pI3zdeijynYqdDLUjYuk97UPw9F1yppxV7to29jehPfeGmdOyVElrTdn-zkjb8uH18VTvHp5fF7crWLFeBbiSuYlh4xqISnyXOcszxQDxiTjqDkKZnSlJAUQZZlyCZhlOkMKQpsUOWczcjXmbtvmozM-FJvaK2OtdKbpfEExSYUYIA708g9dN13rhu92inNKOe7U9ahU23jfmqrYtvVGtn2BUOyqLbDYVzvYi31iV26M_pU_XQ7gZgRe1eG7p3_SvgAlen7k</recordid><startdate>20181214</startdate><enddate>20181214</enddate><creator>Tang, Xiaoliang</creator><creator>Yang, Junsheng</creator><creator>Tian, Fucheng</creator><creator>Xu, Tingyu</creator><creator>Xie, Chun</creator><creator>Chen, Wei</creator><creator>Li, Liangbin</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-8334-0024</orcidid><orcidid>https://orcid.org/0000-0001-6550-7070</orcidid><orcidid>https://orcid.org/0000000165507070</orcidid><orcidid>https://orcid.org/0000000183340024</orcidid></search><sort><creationdate>20181214</creationdate><title>Flow-induced density fluctuation assisted nucleation in polyethylene</title><author>Tang, Xiaoliang ; Yang, Junsheng ; Tian, Fucheng ; Xu, Tingyu ; Xie, Chun ; Chen, Wei ; Li, Liangbin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-fa9b4082d6a2149d9398c3033a341d4163edfca2006bb74a0188d81206de71443</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Coupling (molecular)</topic><topic>Crystallization</topic><topic>Density</topic><topic>Molecular conformation</topic><topic>Molecular dynamics</topic><topic>Nucleation</topic><topic>Physics</topic><topic>Polyethylene</topic><topic>Polyethylenes</topic><topic>Shear flow</topic><topic>Variation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tang, Xiaoliang</creatorcontrib><creatorcontrib>Yang, Junsheng</creatorcontrib><creatorcontrib>Tian, Fucheng</creatorcontrib><creatorcontrib>Xu, Tingyu</creatorcontrib><creatorcontrib>Xie, Chun</creatorcontrib><creatorcontrib>Chen, Wei</creatorcontrib><creatorcontrib>Li, Liangbin</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tang, Xiaoliang</au><au>Yang, Junsheng</au><au>Tian, Fucheng</au><au>Xu, Tingyu</au><au>Xie, Chun</au><au>Chen, Wei</au><au>Li, Liangbin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Flow-induced density fluctuation assisted nucleation in polyethylene</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2018-12-14</date><risdate>2018</risdate><volume>149</volume><issue>22</issue><spage>224901</spage><epage>224901</epage><pages>224901-224901</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The nucleation processes of polyethylene under quiescent and shear flow conditions are comparatively studied with all-atom molecular dynamics simulations. Under both conditions, nucleation is demonstrated to be a two-step process, which, however, proceeds via different intermediate orders. Quiescent nucleation is assisted by local order structures, while flow-induced nucleation is promoted by density fluctuation, which is a coupling effect of conformational and orientational orderings. Flow drives the transformation from flexible chains to conformational ordered segments and circumvents the entropic penalty, which is the most peculiar and rate-limited step in polymer crystallization. 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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Coupling (molecular) Crystallization Density Molecular conformation Molecular dynamics Nucleation Physics Polyethylene Polyethylenes Shear flow Variation |
| title | Flow-induced density fluctuation assisted nucleation in polyethylene |
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