Compromise mechanism of proton transfer in crown ether-based biomimetic proton exchange membranes: Insights from molecular dynamics simulations

IF 8.4 1区 工程技术 Q1 ENGINEERING, CHEMICAL
Yumei Zhao , Qingwei Gao , Xiaofei Xu , Chunyan Ma , Qikuan He , Yulin Min , Shuangliang Zhao
{"title":"Compromise mechanism of proton transfer in crown ether-based biomimetic proton exchange membranes: Insights from molecular dynamics simulations","authors":"Yumei Zhao ,&nbsp;Qingwei Gao ,&nbsp;Xiaofei Xu ,&nbsp;Chunyan Ma ,&nbsp;Qikuan He ,&nbsp;Yulin Min ,&nbsp;Shuangliang Zhao","doi":"10.1016/j.memsci.2024.123456","DOIUrl":null,"url":null,"abstract":"<div><div>Proton exchange membrane fuel cells (PEMFCs) have emerged as a key research area due to their ability to convert various gaseous energy sources (such as hydrogen and methanol) into electrical energy with high efficiency and zero pollution. The design of the proton exchange membrane (PEM), which is the site for proton transfer, is critical. To explore the influence of characteristic functional groups on proton transfer mechanism in biomimetic proton exchange membranes, the crown ether structure was introduced into polymer backbone chains to mimic biological ion channels. The motion behaviors of proton were qualitatively characterized through molecular dynamics simulation. It was found that protons are strongest complexed in the best matching 18CO6-PEM case based on the analysis of RDF, residence time, interaction energy, and number of hydrogen bonds. The characteristic groups of biological proton channels with smaller or larger pores can help protons detach from the complexation under the action of an electric field. The proton transfer in crown-ether biomimetic proton exchange membranes is not just a single mechanism, but a compromise between two mechanisms in parallel. This work provides a new perspective on designing proton conduction membranes by embedding large ring motifs with intrinsic cavities and the key parameters required for establishing the proton transfer model.</div></div>","PeriodicalId":368,"journal":{"name":"Journal of Membrane Science","volume":"715 ","pages":"Article 123456"},"PeriodicalIF":8.4000,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Membrane Science","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0376738824010500","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0

Abstract

Proton exchange membrane fuel cells (PEMFCs) have emerged as a key research area due to their ability to convert various gaseous energy sources (such as hydrogen and methanol) into electrical energy with high efficiency and zero pollution. The design of the proton exchange membrane (PEM), which is the site for proton transfer, is critical. To explore the influence of characteristic functional groups on proton transfer mechanism in biomimetic proton exchange membranes, the crown ether structure was introduced into polymer backbone chains to mimic biological ion channels. The motion behaviors of proton were qualitatively characterized through molecular dynamics simulation. It was found that protons are strongest complexed in the best matching 18CO6-PEM case based on the analysis of RDF, residence time, interaction energy, and number of hydrogen bonds. The characteristic groups of biological proton channels with smaller or larger pores can help protons detach from the complexation under the action of an electric field. The proton transfer in crown-ether biomimetic proton exchange membranes is not just a single mechanism, but a compromise between two mechanisms in parallel. This work provides a new perspective on designing proton conduction membranes by embedding large ring motifs with intrinsic cavities and the key parameters required for establishing the proton transfer model.

Abstract Image

基于冠醚的仿生物质子交换膜中质子传递的妥协机制:分子动力学模拟的启示
质子交换膜燃料电池(PEMFC)能够将各种气态能源(如氢气和甲醇)高效、零污染地转化为电能,因此已成为一个重要的研究领域。质子交换膜(PEM)是质子传递的场所,其设计至关重要。为了探索特征官能团对仿生质子交换膜中质子传输机制的影响,研究人员在聚合物骨架链中引入了冠醚结构,以模拟生物离子通道。通过分子动力学模拟对质子的运动行为进行了定性分析。根据对 RDF、停留时间、相互作用能和氢键数量的分析,发现质子在最佳匹配的 18CO6-PEM 情况下复合能力最强。生物质子通道的特征基团具有较小或较大的孔隙,在电场作用下有助于质子脱离络合物。冠醚生物仿生质子交换膜中的质子传输并非只有一种机制,而是两种机制并行的折衷。这项工作为通过嵌入具有内在空腔的大环图案来设计质子传导膜提供了一个新的视角,并为建立质子传输模型提供了所需的关键参数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Journal of Membrane Science
Journal of Membrane Science 工程技术-高分子科学
CiteScore
17.10
自引率
17.90%
发文量
1031
审稿时长
2.5 months
期刊介绍: The Journal of Membrane Science is a publication that focuses on membrane systems and is aimed at academic and industrial chemists, chemical engineers, materials scientists, and membranologists. It publishes original research and reviews on various aspects of membrane transport, membrane formation/structure, fouling, module/process design, and processes/applications. The journal primarily focuses on the structure, function, and performance of non-biological membranes but also includes papers that relate to biological membranes. The Journal of Membrane Science publishes Full Text Papers, State-of-the-Art Reviews, Letters to the Editor, and Perspectives.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信