Equilibrium molecular dynamics simulations by all-atom model have been employed to investigate the adsorption properties and temperature dependence of the shear viscosity of ethanol molecules confined in narrow single-walled carbon nanotubes (SWCNTs). Since the properties of the narrow tubes (diameters < 7 Å) are strongly influenced by their curvature, the narrow SWCNTs with diameters ranging from 0.54 to 1.08 nm and the length of 2.5 nm in ethanol reservoir at 273.0, 298.0 and 323K and 1 bar have been studied. The results indicate that endo-adsorption occurs in nanotubes with the diameter larger than 0.81 nm and as a result ethanol nano-wires can be formed inside nanotubes. Calculations of shear viscosity of the nanoﬂuid using Green–Kubo method reveal that the relative viscosity of the confined ethanol decreases with increasing temperature. All the CNT@ethanol fluids have lower viscosity than the base liquid ethanol at all temperatures and the viscosity increases with the increase of CNT radius and endo-adsorption. Chirality of the CNTs has minor effects on shear viscosity and endo-adsorption and the main factor is CNTs diameter. The results of the present work provide deep understanding of the viscosity changes with temperature at the nanoﬂuids and can describe the mechanisms for base fluid property modiﬁcations caused by adding nanoparticles. These results are applicable in design and preparation of diesohols and fuel-grade ethanol.
ASJC Scopus subject areas