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Updated: Apr 2, 2026

Proof-of-Concept for Gas-Entrapping Membranes Derived from Water-Loving SiO2/Si/SiO2 Wafers for Green Desalination
Published on: March 1, 2020
Molecular simulation of water vapor outgassing from silica nanopores
Junghan Kim1, Arjan J H Frijns1, Silvia V Nedea1
1Department of Mechanical Engineering, Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven, The Netherlands.
Abstract:
The outgassing problem is solved numerically by molecular dynamics. A slit-shaped nanopore consisting of cavity and channel is built with an implicit tabulated wall potential that describes the water-silicon/silica interaction. A flexible three-point water model is used for the simulation. The effects of varying the system temperature, outlet pressure, geometry, and materials of the nanopore on the outgassing rate are investigated. The results show that the temperature plays an important role in the outgassing rate, while the effect of the outlet pressure is negligible as long as it is in the high to medium vacuum range. The geometry of the channel also has an influence on the outgassing rate, but not as much as the surface material. Three different types of silica materials are tested: silicon, silica-cristobalite (hydrophilic material), and silica-quartz (super hydrophilic material). The fastest outgassing rate is found for a silicon nanopore. It is also found that a thin water film is formed on the surface of the silica-quartz nanopore. This material shows hardly any outgassing of water.
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