Yuichi Masubuchi, Takumitsu Kida, Y. Doi, Takashi Uneyama
{"title":"原始链网络模拟中纠缠的径向分布函数","authors":"Yuichi Masubuchi, Takumitsu Kida, Y. Doi, Takashi Uneyama","doi":"10.1678/rheology.49.337","DOIUrl":null,"url":null,"abstract":"Although the entanglement network among polymers has been widely investigated, the spatial distribution of entanglement nodes has been rarely discussed. In this study, we obtained the radial distribution functions (RDFs) for the entanglement nodes from the snapshots of multi-chain slip-link simulations. The model employed in this study is the primitive chain network (PCN) model, which has been validated to reproduce the entangled polymer dynamics semi-quantitatively. The statistics of captured entanglement networks were compared to those reported for the primitive path network extracted by the CReTA procedure from the full-atomistic molecular model of a polyethylene melt. In the range of distance longer than the average strand length, the network structure from PCN does not show any structural correlation, and the in-tra-chain correlation is close to that for Gaussian chains with non-interacting slip-links. These features are consistent with the CReTA network and the conventional assumptions made for single-chain models. Meanwhile, in the short-range, the structural correlation in PCN is much weaker than that in CReTA. This discrepancy is because the short-range structure in PCN is realized as a result of imposed fluctuations, whereas it is determined by the minimization of the primitive path in CReTA.","PeriodicalId":19282,"journal":{"name":"Nihon Reoroji Gakkaishi","volume":" ","pages":""},"PeriodicalIF":1.3000,"publicationDate":"2021-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Radial Distribution Functions of Entanglements in Primitive Chain Network Simulations\",\"authors\":\"Yuichi Masubuchi, Takumitsu Kida, Y. Doi, Takashi Uneyama\",\"doi\":\"10.1678/rheology.49.337\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Although the entanglement network among polymers has been widely investigated, the spatial distribution of entanglement nodes has been rarely discussed. In this study, we obtained the radial distribution functions (RDFs) for the entanglement nodes from the snapshots of multi-chain slip-link simulations. The model employed in this study is the primitive chain network (PCN) model, which has been validated to reproduce the entangled polymer dynamics semi-quantitatively. The statistics of captured entanglement networks were compared to those reported for the primitive path network extracted by the CReTA procedure from the full-atomistic molecular model of a polyethylene melt. In the range of distance longer than the average strand length, the network structure from PCN does not show any structural correlation, and the in-tra-chain correlation is close to that for Gaussian chains with non-interacting slip-links. These features are consistent with the CReTA network and the conventional assumptions made for single-chain models. Meanwhile, in the short-range, the structural correlation in PCN is much weaker than that in CReTA. This discrepancy is because the short-range structure in PCN is realized as a result of imposed fluctuations, whereas it is determined by the minimization of the primitive path in CReTA.\",\"PeriodicalId\":19282,\"journal\":{\"name\":\"Nihon Reoroji Gakkaishi\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2021-12-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nihon Reoroji Gakkaishi\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1678/rheology.49.337\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MECHANICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nihon Reoroji Gakkaishi","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1678/rheology.49.337","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MECHANICS","Score":null,"Total":0}
Radial Distribution Functions of Entanglements in Primitive Chain Network Simulations
Although the entanglement network among polymers has been widely investigated, the spatial distribution of entanglement nodes has been rarely discussed. In this study, we obtained the radial distribution functions (RDFs) for the entanglement nodes from the snapshots of multi-chain slip-link simulations. The model employed in this study is the primitive chain network (PCN) model, which has been validated to reproduce the entangled polymer dynamics semi-quantitatively. The statistics of captured entanglement networks were compared to those reported for the primitive path network extracted by the CReTA procedure from the full-atomistic molecular model of a polyethylene melt. In the range of distance longer than the average strand length, the network structure from PCN does not show any structural correlation, and the in-tra-chain correlation is close to that for Gaussian chains with non-interacting slip-links. These features are consistent with the CReTA network and the conventional assumptions made for single-chain models. Meanwhile, in the short-range, the structural correlation in PCN is much weaker than that in CReTA. This discrepancy is because the short-range structure in PCN is realized as a result of imposed fluctuations, whereas it is determined by the minimization of the primitive path in CReTA.
期刊介绍:
For the communication among the members, the journal of the Society of Rheology Japan, NIHON REOROJI GAKKAISHI (5 issues per year), was established in 1973 and it is the oldest journal on rheology in Asia. The journal contains original and review articles on rheology and related topics, information for all SRJ events, and reports of domestic/overseas meetings. Articles in Japanese as well as in English are considered for publication, not only from the members but also from the researchers outside. Papers from new emerging areas of the field are particularly welcome. The electronic version of the articles is available via the internet with an open access policy.