Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores

文献情報

出版日 2020-04-27

DOI 10.1039/D0CP00916D

インパクトファクター 3.676

著者

Sergi Ruiz-Barragan, Saskia Körning, Dominik Marx

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要旨

Water presents puzzling properties once it gets confined down to the scale below about one nanometer, in particular its dielectric response becomes highly anisotropic in inhomogeneous environments such as slit pores. Here, we analyze the dielectric response of water within graphene slit pores in different confinement regimes based on molecular dynamics simulations. Our data quantify how the distinctly different parallel (in-plane) and perpendicular (out-of-plane) dielectric profiles change upon two-dimensional confinement from wide pores – featuring bulk-like behavior in between typical interfacial water layers – down to the water bilayer and monolayer limit. In addition, we show that simulating water in such narrow pores requires specific water–graphene interaction parameters different from those usually employed for interfaces.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.