ArticlePhilosophical transactions. Series A, Mathematical, physical, and engineering sciences2021
Structure and dynamics of water confined in cylindrical nanopores with varying hydrophobicity.
Article in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Condensation Effect and Transport on Alumina Porous Membranes.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Reversible Surface Energy Storage in Molecular-Scale Porous Materials.Molecules (Basel, Switzerland) · 2024Article
- Mechanism of Water Intrusion into Flexible ZIF-8: Liquid Is Not Vapor.Nano letters · 2023Article
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3 authors.
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Abstract
We report a detailed study of the main structural and dynamical features of water confined in model Lennard-Jones nanopores with tunable hydrophobicity and finite length ([Formula: see text] Å). The generic model of cylindrical confinement used is able to reproduce the wetting features of a large class of technologically and biologically relevant systems spanning from crystalline nanoporous materials, to mesoporous silica and ion channels. The aim of this work is to discuss the influence of parameters such as wall hydrophobicity, temperature, and pore size on the structural and dynamical features of confined water. Our simulation campaign confirmed the existence of a core domain in which water displays bulk-like structural features even in extreme ([Formula: see text] Å) confinement, while dynamical properties were shown to depend non-trivially on the size and hydrophobicity of the pores. This article is part of the theme issue 'Progress in mesoscale methods for fluid dynamics simulation'.
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