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