气候变化领域集成服务门户(CCPortal): Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

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DOI	10.1021/acs.jpcc.8b10298
	Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes
	Zelovich T.; Long Z.; Hickner M.; Paddison S.J.; Bae C.; Tuckerman M.E.
发表日期	2019
ISSN	19327447
起始页码	4638
结束页码	4653
卷号	123 期号:8
英文摘要	The development of reliable, cost-effective polymer architectures for use as anion exchange membranes (AEMs) is an important challenge facing emerging electrochemical device technologies. Elucidation of key design principles underlying these electrolytes requires a fundamental understanding of the hydroxide ion transport mechanism in the aqueous region of an AEM. To this end, we have carried out a series of atomistic ab initio molecular dynamics calculations. To mimic the complex AEM nanoconfined environment, we employ graphane bilayers or carbon nanotubes to which selected cationic groups are attached and which are subsequently filled with water and hydroxide ions to achieve target water-to-cation ratios and overall electrical neutrality. The complex structure of water under nanoconfinement differs from the bulk and is controlled by the shape and size of the confining volume. Consequently, the local hydroxide ion diffusion mechanisms in different chemical and geometric environments is also seen to differ from that in bulk aqueous solution and depends on a number of design parameters, including hydration level, cation spacing, and cell geometry. An exploration of this large parameter space will be presented in a series of reports; in this first one, we introduce analysis tools to characterize the system, elucidate hydroxide transport mechanisms, and present our first set of case studies. American Chemical Society.
scopus关键词	Calculations; Cost effectiveness; Electrochemical devices; Ion exchange membranes; Positive ions; Yarn; Ab initio molecular dynamics; Anion exchange membrane; Complex structure; Design Principles; Diffusion mechanisms; Electrical neutrality; Polymer architecture; Transport mechanism; Molecular dynamics
来源期刊	Journal of Physical Chemistry C
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/176220
作者单位	Department of Chemistry, New York University (NYU), New York, NY 10003, United States; Department of Materials Science and Engineering, Pennsylvania State University, University Park, State College, PA 16802, United States; Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, United States; Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, NY 12180, United States; Courant Institute of Mathematical Sciences, New York University (NYU), New York, NY 10012, United States; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai, 200062, China
推荐引用方式 GB/T 7714	Zelovich T.,Long Z.,Hickner M.,et al. Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes[J],2019,123(8).
APA	Zelovich T.,Long Z.,Hickner M.,Paddison S.J.,Bae C.,&Tuckerman M.E..(2019).Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes.Journal of Physical Chemistry C,123(8).
MLA	Zelovich T.,et al."Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes".Journal of Physical Chemistry C 123.8(2019).