Deciphering anomalous dielectric traits of nanoconfined water and its roles in modeling crystalline swelling of bentonite

IF 5.6 1区 工程技术 Q1 ENGINEERING, GEOLOGICAL
Wen-jie Dai, Yong-gui Chen, Yu-cheng Li, Wei-min Ye, Qiong Wang, Dong-bei Wu
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引用次数: 0

Abstract

The physicochemical properties of Na-montmorillonite (Na-Mt) determine the intrinsic behaviors of bentonite, which are of great significance for its application in high-level radioactive waste disposal. The dielectric behavior of water under nanoconfinement has been the subject of numerous conjectures due to the difficulties associated with experimental investigation. Na-Mt is modeled via molecular dynamics (MD) simulations at the nanoscale, and the dielectric responses as a function of the basal spacing and water density are studied. The results showed a heterogeneous dielectric profile of interlayer water and an unexpected local dielectric enhancement closed to Mt surface. The morphological characteristics of dielectric constant (\(\upvarepsilon\)) was consistent with the layered structure of interlayer water. The hydrogen bonding network was strengthened near the interface, resulting in a local density augmentation and dipolar mobility decline of interlayer water. This anomalous dielectric behavior was mainly derived from the interfacial effect, rather than the physical field in Na-Mt interlayer. Introducing the MD simulations results into crystalline swelling model, and a significant improvement in accuracy was observed. These results provide a clear insight into the dielectric behavior of interlayer water in Na-Mt.

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来源期刊
Acta Geotechnica
Acta Geotechnica ENGINEERING, GEOLOGICAL-
CiteScore
9.90
自引率
17.50%
发文量
297
审稿时长
4 months
期刊介绍: Acta Geotechnica is an international journal devoted to the publication and dissemination of basic and applied research in geoengineering – an interdisciplinary field dealing with geomaterials such as soils and rocks. Coverage emphasizes the interplay between geomechanical models and their engineering applications. The journal presents original research papers on fundamental concepts in geomechanics and their novel applications in geoengineering based on experimental, analytical and/or numerical approaches. The main purpose of the journal is to foster understanding of the fundamental mechanisms behind the phenomena and processes in geomaterials, from kilometer-scale problems as they occur in geoscience, and down to the nano-scale, with their potential impact on geoengineering. The journal strives to report and archive progress in the field in a timely manner, presenting research papers, review articles, short notes and letters to the editors.
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