Mechanisms of water infiltration into conical hydrophobic nanopores

Literature Information

Publication Date 2009-06-12
DOI 10.1039/B905641F
Impact Factor 3.676
Authors

Ling Liu, Jianbing Zhao, Patricia J. Culligan, Xi Chen


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Abstract

Fluid channels with inclined solid walls (e.g. cone- and slit-shaped pores) have wide and promising applications in micro- and nano-engineering and science. In this paper, we use molecular dynamics (MD) simulations to investigate the mechanisms of water infiltration (adsorption) into cone-shaped nanopores made of a hydrophobic graphene sheet. When the apex angle is relatively small, an external pressure is required to initiate infiltration and the pressure should keep increasing in order to further advance the water front inside the nanopore. By enlarging the apex angle, the pressure required for sustaining infiltration can be effectively lowered. When the apex angle is sufficiently large, under ambient condition water can spontaneously infiltrate to a certain depth of the nanopore, after which an external pressure is still required to infiltrate more water molecules. The unusual involvement of both spontaneous and pressure-assisted infiltration mechanisms in the case of blunt nanocones, as well as other unique nanofluid characteristics, is explained by the Young’s relation enriched with the size effects of surface tension and contact angle in the nanoscale confinement.

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Contents list

2024-01-30 Front/Back Matter

DOI: 10.1039/D4QO90011A

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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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