Molecular simulation of water vapor outgassing from silica nanopores

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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 3-point water model is used for the simulation. The important factors of outgassing are investigated by varying the system temperature, outlet pressure, geometry, and materials of the nanopore. 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.
Original languageEnglish
Title of host publication[MicroFlu] µFlu 14 : Limerick (Ireland), December 10 - 12, 2014 ; 4th European Conference on Microfluidics : proceedings
EditorsS. Colin, G.L. Morini, J.J. Brandner, D. Newport
Place of PublicationParis
PublisherSociete Hydrotechnique de France
Number of pages12
ISBN (Print)979-10-93567-04-4
Publication statusPublished - 2015
Event4th European Conference on Microfluidics (Microfluidics 2014) - Castletroy Park Hotel, Limerick, Ireland
Duration: 10 Dec 201412 Dec 2014
Conference number: 4


Conference4th European Conference on Microfluidics (Microfluidics 2014)
Abbreviated titleMicrofluidics 2014


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