Phase transition-like behavior of the water monolayer close to the polarized surface of a nanotube

Literature Information

Publication Date 2018-07-17
DOI 10.1039/C8CP03083A
Impact Factor 3.676
Authors

Li Zeng, Xiaoyan Zhou, Xiao Huang, Hangjun Lu


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Abstract

By molecular dynamics simulations, we have investigated effects of temperature on the dynamical behavior of water layers at the charged surface of a nanotube. The behavior of the first water monolayer at the charged surface is very different from that of bulk water. There are three different temperature regions for the axial diffusion coefficient and they increase in different ways (linearly or exponentially) with temperature. The dipole distribution of water molecules was chosen as the order parameter to analyze the phase transition-like behavior. The simulation results indicate that the transition from ordered water to disordered water is continuous, which has not been found in the bulk counterpart. The mechanism behind the unexpected phenomenon was also investigated.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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.

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