Transport of a Liquid Water-Methanol Mixture in a Single Wall Garbon Nanotube

In this work, a molecular dynamics simulation of the transport of rrater - methanol mixture through the single wall carbon nanotube (SWCND is reported. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while melhanol is qs an intermediate between polar and strongly polar molecules. Some physical properties of the methanol-water mixture such as radial and axial density, Itydrogen bonding, number of contacts and minimum distance between mixture and SII/CNT molecules and also dilfttsivity of the mixture as a transport property were calculated durlng the simulation. Results showed that mixture of the selected molecules inside SWCNT have dffirent properties during transport along the SLI/CNT in comparison with pure fuids inside SWCNT. Also methanol molecules dffise faster thqn 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 netr separation equipments and sensors using SWCNT

Molecular Dynamics Simulation, Dffision, Hydrogen bond, minimum distance