Junjie Ma, Yupeng Chen, Jianyu Chen, Yongqiang Ming, Yijing Nie
{"title":"接枝二嵌段共聚物中立体复合物结晶的分子模拟","authors":"Junjie Ma, Yupeng Chen, Jianyu Chen, Yongqiang Ming, Yijing Nie","doi":"10.1002/crat.202400187","DOIUrl":null,"url":null,"abstract":"<p>How to increase the stereocomplex crystal (SCs) content of polylactic acid attracts a lot of attention from scientists. In the current work, Monte Carlo simulations are used to construct grafted diblock copolymer systems with different grafting modes and the stereocomplex crystallization of these systems is studied. The results show that the SC contents are highest in the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems, while the SC content is lowest in the uniform-grafted copolymer systems. This can be attributed to that the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems have the highest local segment miscibility, while the uniform-grafted copolymer system has the lowest local segment miscibility. In addition, it is also found that the point-staggered-grafted copolymer systems with lower chain lengths exhibit higher SC contents due to the stronger segment mobility.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 2","pages":""},"PeriodicalIF":1.5000,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Simulations of Stereocomplex Crystallization in Grafted Diblock Copolymers\",\"authors\":\"Junjie Ma, Yupeng Chen, Jianyu Chen, Yongqiang Ming, Yijing Nie\",\"doi\":\"10.1002/crat.202400187\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>How to increase the stereocomplex crystal (SCs) content of polylactic acid attracts a lot of attention from scientists. In the current work, Monte Carlo simulations are used to construct grafted diblock copolymer systems with different grafting modes and the stereocomplex crystallization of these systems is studied. The results show that the SC contents are highest in the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems, while the SC content is lowest in the uniform-grafted copolymer systems. This can be attributed to that the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems have the highest local segment miscibility, while the uniform-grafted copolymer system has the lowest local segment miscibility. In addition, it is also found that the point-staggered-grafted copolymer systems with lower chain lengths exhibit higher SC contents due to the stronger segment mobility.</p>\",\"PeriodicalId\":48935,\"journal\":{\"name\":\"Crystal Research and Technology\",\"volume\":\"60 2\",\"pages\":\"\"},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2024-12-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystal Research and Technology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/crat.202400187\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystal Research and Technology","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/crat.202400187","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Chemistry","Score":null,"Total":0}
Molecular Simulations of Stereocomplex Crystallization in Grafted Diblock Copolymers
How to increase the stereocomplex crystal (SCs) content of polylactic acid attracts a lot of attention from scientists. In the current work, Monte Carlo simulations are used to construct grafted diblock copolymer systems with different grafting modes and the stereocomplex crystallization of these systems is studied. The results show that the SC contents are highest in the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems, while the SC content is lowest in the uniform-grafted copolymer systems. This can be attributed to that the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems have the highest local segment miscibility, while the uniform-grafted copolymer system has the lowest local segment miscibility. In addition, it is also found that the point-staggered-grafted copolymer systems with lower chain lengths exhibit higher SC contents due to the stronger segment mobility.
期刊介绍：
The journal Crystal Research and Technology is a pure online Journal (since 2012).
Crystal Research and Technology is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. The journal covers the relevant aspects of
-crystal growth techniques and phenomena (including bulk growth, thin films)
-modern crystalline materials (e.g. smart materials, nanocrystals, quasicrystals, liquid crystals)
-industrial crystallisation
-application of crystals in materials science, electronics, data storage, and optics
-experimental, simulation and theoretical studies of the structural properties of crystals
-crystallographic computing
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
