Density-induced molecular arrangements of water inside carbon nanotubes

Literature Information

Publication Date 2013-03-18
DOI 10.1039/C3CP44563A
Impact Factor 3.676
Authors

M. Sadeghi


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Abstract

Water inside carbon nanotubes is an interesting confined system, and its theoretical and applied aspects have been studied extensively. The confinement in nanometer- and sub-nanometer-sized nanotubes gives rise to new molecular arrangements of water and affects its physical properties drastically. In order to study these new arrangements, Monte Carlo simulations of water inside carbon nanotubes have been performed. Simulations are carried out for water with a wide range of density inside carbon nanotubes with different diameters. It is observed that at constant temperature, the density of water dictates the presence of water clusters, filled states, and different ordered phases. The transitions between these states and their effects on the physical properties of this system are studied in detail.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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