بین المللی نانو علم و فناوری - International Journal of NanoScience and Nanotechnology, Volume (7), No (4), Year (2011-12) , Pages (173-182)

Title : ( Transport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube )

Authors: Nafishe Farhadian ,

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In this work, a molecular dynamics simulation studyof the transport of water - methanol mixture throughthe single wall carbon nanotube (SWCNT) is reported. Methanol and water are selected as fluidmolecules since water represents a strongly polar molecule while methanol is intermediate betweennonpolar and strongly polar molecules. Some physical properties of the methanol-water mixture such as radial and axial density, hydrogen bonding, number of contacts and minimum distance between mixture and SWCNT molecules and also diffusivity of the mixture as a transport property were calculated during the simulation. Results showed that mixture of the selected molecules inside SWCNThave different properties during transport along the SWCNTrather than pure fluids inside SWCNT. Also methanol molecules diffuse faster than water molecules inside nanotube due to a weaker hydrogen bonding network.These differences among physical properties of the fluids inside SWCNT can be a key parameter for designing the new separation equipmentsand sensors using SWCNT.

Keywords

, Molecular Dynamics Simulation, Diffusion, Hydrogen bond, minimum
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@article{paperid:1028988,
author = {Farhadian, Nafishe},
title = {Transport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube},
journal = {بین المللی نانو علم و فناوری - International Journal of NanoScience and Nanotechnology},
year = {2011},
volume = {7},
number = {4},
month = {December},
issn = {1735-7004},
pages = {173--182},
numpages = {9},
keywords = {Molecular Dynamics Simulation; Diffusion; Hydrogen bond; minimum distance},
}

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%0 Journal Article
%T Transport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube
%A Farhadian, Nafishe
%J بین المللی نانو علم و فناوری - International Journal of NanoScience and Nanotechnology
%@ 1735-7004
%D 2011

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