Phase equilibria of water in cylindrical nanopores

Literature Information

Publication Date 2001-04-05
DOI 10.1039/B100922M
Impact Factor 3.676
Authors

Ivan Brovchenko, Alfons Geiger, Alla Oleinikova


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Abstract

Phase equilibria of water in cylindrical nanopores were simulated in the Gibbs ensemble. The decrease of the critical temperature in the confinement compared to the bulk value attains 35% in the pores with radius Rc = 12 Å. The shape of the coexistence curve changes strongly with an increasing water–substrate interaction. This is found to be the result of a crossover from 3D surface to 2D behaviour in the surface layer. At the strongest water–substrate interactions of our study up to 3 coexistence curves are observed due to layering transitions.

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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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