个人信息Personal Information
教授
博士生导师
硕士生导师
任职 : 精细化工国家重点实验室主任,教育部智能材料化工前沿科学中心执行主任,大连理工大学膜科学与技术研究开发中心主任
性别:女
毕业院校:中国科学院大连化物所
学位:博士
所在单位:化工学院
学科:化学工程. 膜科学与技术. 生物医学工程
联系方式:hgaohong@dlut.edu.cn
电子邮箱:hgaohong@dlut.edu.cn
Influence of electric field on nanoconfined proton behaviours: A molecular dynamics simulation
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论文类型:期刊论文
发表时间:2021-02-02
发表刊物:JOURNAL OF MOLECULAR LIQUIDS
卷号:319
ISSN号:0167-7322
关键字:Proton transfer; Electric field; Nanochannel; Hydrogen bond network
摘要:We report a molecular dynamics study of the effect of a static electric field on the structural and dynamical properties of confined protons and water in a fluorinated nanochannel. The applied electric field generates a counter electric field inside the channel, which inhibits unidirectional proton transfer inside the nanochannel. As the external electric field is intensified to some extent, protons have the ability to overcome the internal electric field and effectively complete the transfer through the channel. Further intensifying the electric field produces an additional pathway for proton diffusion and enhances the contribution of the vehicle mechanism to proton transfer in the channel. Nevertheless, the electric field has little effect on the spiral-like hydrogen bond network confined in the channel and maintains a confined hydrogen bond network suitable for proton hopping. These findings deepen the understanding of the effect of electric field on proton transfer along a proton-conductive channel. (C) 2020 Elsevier B.V. All rights reserved.
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