Numerical calculation of free-energy barriers for entangled polymer nucleation
The crystallization of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behavior of long polymer chains. We identify solid-like beads with a centrosymmetry local order parameter and...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 2020-06, Vol.152 (22), p.224904-224904 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 224904 |
|---|---|
| container_issue | 22 |
| container_start_page | 224904 |
| container_title | The Journal of chemical physics |
| container_volume | 152 |
| creator | Tang, Xiaoliang Tian, Fucheng Xu, Tingyu Li, Liangbin Reinhardt, Aleks |
| description | The crystallization of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behavior of long polymer chains. We identify solid-like beads with a centrosymmetry local order parameter and compute the nucleation free-energy barrier at relatively high supercooling with adaptive-bias windowed umbrella sampling. Our results demonstrate that the critical nucleus sizes and the heights of free-energy barriers do not significantly depend on the molecular weight of the polymer; however, the nucleation rate decreases with the increase in molecular weight. Moreover, an analysis of the composition of the critical nucleus suggests that intra-molecular growth of the nucleated cluster does not contribute significantly to crystallization for this system. |
| doi_str_mv | 10.1063/5.0009716 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_scita</sourceid><recordid>TN_cdi_scitation_primary_10_1063_5_0009716</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2414013000</sourcerecordid><originalsourceid>FETCH-LOGICAL-c360t-c96862a307b96407a9cd9cbe95329b9fb890d1aa00907bfabecb3efaaa9b62393</originalsourceid><addsrcrecordid>eNp90E1LAzEQBuAgCtbqwX8Q8KLC1mSzzW6OUvyCUi96Dkl2UrakmzXZFfrvTT9QUPAwzOWZYd5B6JKSCSWc3U0nhBBRUn6ERpRUIiu5IMdoREhOM8EJP0VnMa4SomVejNBiMawhNEY5nMoMTvWNb7G32AaADFoIyw3WKoQGQsTWBwxtr9qlgxp33m3SNG4H42A3eI5OrHIRLg59jN4fH95mz9n89elldj_PDOOkz4zgFc8VI6UWvCClEqYWRoOYslxoYXUlSE2VSlESsUqD0QysUkponjPBxuh6v7cL_mOA2Mt1Ew04p1rwQ5R5QQtCWYqZ6NUvuvJDaNN1W0UrMRV5mdTNXpngYwxgZReatQobSYncflZO5eGzyd7ubTRNv4v9jT99-IGyq-1_-O_mL5fohzc</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2411895927</pqid></control><display><type>article</type><title>Numerical calculation of free-energy barriers for entangled polymer nucleation</title><source>AIP Journals Complete</source><source>Alma/SFX Local Collection</source><creator>Tang, Xiaoliang ; Tian, Fucheng ; Xu, Tingyu ; Li, Liangbin ; Reinhardt, Aleks</creator><creatorcontrib>Tang, Xiaoliang ; Tian, Fucheng ; Xu, Tingyu ; Li, Liangbin ; Reinhardt, Aleks</creatorcontrib><description>The crystallization of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behavior of long polymer chains. We identify solid-like beads with a centrosymmetry local order parameter and compute the nucleation free-energy barrier at relatively high supercooling with adaptive-bias windowed umbrella sampling. Our results demonstrate that the critical nucleus sizes and the heights of free-energy barriers do not significantly depend on the molecular weight of the polymer; however, the nucleation rate decreases with the increase in molecular weight. Moreover, an analysis of the composition of the critical nucleus suggests that intra-molecular growth of the nucleated cluster does not contribute significantly to crystallization for this system.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/5.0009716</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Adaptive sampling ; Beads ; Computer simulation ; Crystallization ; Molecular weight ; Monte Carlo simulation ; Nucleation ; Order parameters ; Parameter identification ; Physics ; Polymers ; Supercooling</subject><ispartof>The Journal of chemical physics, 2020-06, Vol.152 (22), p.224904-224904</ispartof><rights>Author(s)</rights><rights>2020 Author(s). Published under license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c360t-c96862a307b96407a9cd9cbe95329b9fb890d1aa00907bfabecb3efaaa9b62393</citedby><cites>FETCH-LOGICAL-c360t-c96862a307b96407a9cd9cbe95329b9fb890d1aa00907bfabecb3efaaa9b62393</cites><orcidid>0000-0001-9892-273X ; 0000-0001-6550-7070</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/5.0009716$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,780,790,4498,27901,27902,76126</link.rule.ids></links><search><creatorcontrib>Tang, Xiaoliang</creatorcontrib><creatorcontrib>Tian, Fucheng</creatorcontrib><creatorcontrib>Xu, Tingyu</creatorcontrib><creatorcontrib>Li, Liangbin</creatorcontrib><creatorcontrib>Reinhardt, Aleks</creatorcontrib><title>Numerical calculation of free-energy barriers for entangled polymer nucleation</title><title>The Journal of chemical physics</title><description>The crystallization of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behavior of long polymer chains. We identify solid-like beads with a centrosymmetry local order parameter and compute the nucleation free-energy barrier at relatively high supercooling with adaptive-bias windowed umbrella sampling. Our results demonstrate that the critical nucleus sizes and the heights of free-energy barriers do not significantly depend on the molecular weight of the polymer; however, the nucleation rate decreases with the increase in molecular weight. Moreover, an analysis of the composition of the critical nucleus suggests that intra-molecular growth of the nucleated cluster does not contribute significantly to crystallization for this system.</description><subject>Adaptive sampling</subject><subject>Beads</subject><subject>Computer simulation</subject><subject>Crystallization</subject><subject>Molecular weight</subject><subject>Monte Carlo simulation</subject><subject>Nucleation</subject><subject>Order parameters</subject><subject>Parameter identification</subject><subject>Physics</subject><subject>Polymers</subject><subject>Supercooling</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp90E1LAzEQBuAgCtbqwX8Q8KLC1mSzzW6OUvyCUi96Dkl2UrakmzXZFfrvTT9QUPAwzOWZYd5B6JKSCSWc3U0nhBBRUn6ERpRUIiu5IMdoREhOM8EJP0VnMa4SomVejNBiMawhNEY5nMoMTvWNb7G32AaADFoIyw3WKoQGQsTWBwxtr9qlgxp33m3SNG4H42A3eI5OrHIRLg59jN4fH95mz9n89elldj_PDOOkz4zgFc8VI6UWvCClEqYWRoOYslxoYXUlSE2VSlESsUqD0QysUkponjPBxuh6v7cL_mOA2Mt1Ew04p1rwQ5R5QQtCWYqZ6NUvuvJDaNN1W0UrMRV5mdTNXpngYwxgZReatQobSYncflZO5eGzyd7ubTRNv4v9jT99-IGyq-1_-O_mL5fohzc</recordid><startdate>20200614</startdate><enddate>20200614</enddate><creator>Tang, Xiaoliang</creator><creator>Tian, Fucheng</creator><creator>Xu, Tingyu</creator><creator>Li, Liangbin</creator><creator>Reinhardt, Aleks</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-9892-273X</orcidid><orcidid>https://orcid.org/0000-0001-6550-7070</orcidid></search><sort><creationdate>20200614</creationdate><title>Numerical calculation of free-energy barriers for entangled polymer nucleation</title><author>Tang, Xiaoliang ; Tian, Fucheng ; Xu, Tingyu ; Li, Liangbin ; Reinhardt, Aleks</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c360t-c96862a307b96407a9cd9cbe95329b9fb890d1aa00907bfabecb3efaaa9b62393</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Adaptive sampling</topic><topic>Beads</topic><topic>Computer simulation</topic><topic>Crystallization</topic><topic>Molecular weight</topic><topic>Monte Carlo simulation</topic><topic>Nucleation</topic><topic>Order parameters</topic><topic>Parameter identification</topic><topic>Physics</topic><topic>Polymers</topic><topic>Supercooling</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tang, Xiaoliang</creatorcontrib><creatorcontrib>Tian, Fucheng</creatorcontrib><creatorcontrib>Xu, Tingyu</creatorcontrib><creatorcontrib>Li, Liangbin</creatorcontrib><creatorcontrib>Reinhardt, Aleks</creatorcontrib><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>Tian, Fucheng</au><au>Xu, Tingyu</au><au>Li, Liangbin</au><au>Reinhardt, Aleks</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Numerical calculation of free-energy barriers for entangled polymer nucleation</atitle><jtitle>The Journal of chemical physics</jtitle><date>2020-06-14</date><risdate>2020</risdate><volume>152</volume><issue>22</issue><spage>224904</spage><epage>224904</epage><pages>224904-224904</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The crystallization of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behavior of long polymer chains. We identify solid-like beads with a centrosymmetry local order parameter and compute the nucleation free-energy barrier at relatively high supercooling with adaptive-bias windowed umbrella sampling. Our results demonstrate that the critical nucleus sizes and the heights of free-energy barriers do not significantly depend on the molecular weight of the polymer; however, the nucleation rate decreases with the increase in molecular weight. Moreover, an analysis of the composition of the critical nucleus suggests that intra-molecular growth of the nucleated cluster does not contribute significantly to crystallization for this system.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0009716</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0001-9892-273X</orcidid><orcidid>https://orcid.org/0000-0001-6550-7070</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2020-06, Vol.152 (22), p.224904-224904 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_scitation_primary_10_1063_5_0009716 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Adaptive sampling Beads Computer simulation Crystallization Molecular weight Monte Carlo simulation Nucleation Order parameters Parameter identification Physics Polymers Supercooling |
| title | Numerical calculation of free-energy barriers for entangled polymer nucleation |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-10T03%3A50%3A46IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_scita&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Numerical%20calculation%20of%20free-energy%20barriers%20for%20entangled%20polymer%20nucleation&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Tang,%20Xiaoliang&rft.date=2020-06-14&rft.volume=152&rft.issue=22&rft.spage=224904&rft.epage=224904&rft.pages=224904-224904&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/5.0009716&rft_dat=%3Cproquest_scita%3E2414013000%3C/proquest_scita%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2411895927&rft_id=info:pmid/&rfr_iscdi=true |