用于捕获二氧化碳的哌嗪固定化聚乙烯醇膜周围水合与水流动性之间关系的分子动力学模拟

IF 2.3 4区化学 Q3 POLYMER SCIENCE Polymer Journal Pub Date : 2024-07-25 DOI:10.1038/s41428-024-00936-3

Ryo Nagumo, Ayami Shibata, Ikuo Taniguchi, Shuichi Iwata

{"title":"用于捕获二氧化碳的哌嗪固定化聚乙烯醇膜周围水合与水流动性之间关系的分子动力学模拟","authors":"Ryo Nagumo, Ayami Shibata, Ikuo Taniguchi, Shuichi Iwata","doi":"10.1038/s41428-024-00936-3","DOIUrl":null,"url":null,"abstract":"The dynamic and structural properties of the water molecules in 3-(1-piperazinyl)-1,2-propanediol-containing polyvinyl alcohol membranes were analyzed by molecular dynamics simulations. The resulting curve of the coordination number with diffusivity yielded important insights into the changes in the state of the water molecules with the water content, clarifying a key factor in determining the membrane performance for CO2 separation.","PeriodicalId":20302,"journal":{"name":"Polymer Journal","volume":"56 10","pages":"933-938"},"PeriodicalIF":2.3000,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular dynamics simulation of the relationship between hydration and water mobilities around piperazine-immobilized polyvinyl alcohol membranes for CO2 capture\",\"authors\":\"Ryo Nagumo, Ayami Shibata, Ikuo Taniguchi, Shuichi Iwata\",\"doi\":\"10.1038/s41428-024-00936-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The dynamic and structural properties of the water molecules in 3-(1-piperazinyl)-1,2-propanediol-containing polyvinyl alcohol membranes were analyzed by molecular dynamics simulations. The resulting curve of the coordination number with diffusivity yielded important insights into the changes in the state of the water molecules with the water content, clarifying a key factor in determining the membrane performance for CO2 separation.\",\"PeriodicalId\":20302,\"journal\":{\"name\":\"Polymer Journal\",\"volume\":\"56 10\",\"pages\":\"933-938\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-07-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Polymer Journal\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.nature.com/articles/s41428-024-00936-3\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"POLYMER SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Polymer Journal","FirstCategoryId":"92","ListUrlMain":"https://www.nature.com/articles/s41428-024-00936-3","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}

引用次数: 0

摘要

分子动力学模拟分析了含 3-(1-哌嗪基)-1,2-丙二醇的聚乙烯醇膜中水分子的动态和结构特性。由此得出的配位数与扩散率的曲线揭示了水分子状态随含水量变化的重要规律，阐明了决定二氧化碳分离膜性能的一个关键因素。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

摘要图片

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Molecular dynamics simulation of the relationship between hydration and water mobilities around piperazine-immobilized polyvinyl alcohol membranes for CO2 capture

The dynamic and structural properties of the water molecules in 3-(1-piperazinyl)-1,2-propanediol-containing polyvinyl alcohol membranes were analyzed by molecular dynamics simulations. The resulting curve of the coordination number with diffusivity yielded important insights into the changes in the state of the water molecules with the water content, clarifying a key factor in determining the membrane performance for CO2 separation.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Polymer Journal 化学-高分子科学

CiteScore

5.60

自引率

7.10%

发文量

131

审稿时长

2.5 months

期刊介绍： Polymer Journal promotes research from all aspects of polymer science from anywhere in the world and aims to provide an integrated platform for scientific communication that assists the advancement of polymer science and related fields. The journal publishes Original Articles, Notes, Short Communications and Reviews. Subject areas and topics of particular interest within the journal''s scope include, but are not limited to, those listed below: Polymer synthesis and reactions Polymer structures Physical properties of polymers Polymer surface and interfaces Functional polymers Supramolecular polymers Self-assembled materials Biopolymers and bio-related polymer materials Polymer engineering.