Abstract
We present the results of computer simulations of methanol confined in carbon nanotubes.Different levels of confinement were identified as a function of the nanotube radiusand characterized using a pair-distribution function adapted to the cylindricalgeometry of these systems. Dynamical properties of methanol were also analysed as afunction of the nanotube size, both at the level of single-particle and collectiveproperties. We found that confinement in narrow carbon nanotubes strongly affects thedynamical properties of methanol with respect to the bulk phase, due to thestrong interaction with the carbon nanotube. In the other cases, confined methanolshows properties quite similar to those of the bulk phase. These phenomena arerelated to the peculiar hydrogen bonded network of methanol and are compared tothe behaviour of water confined in similar conditions. The effect of nanotubeflexibility on the dynamical properties of confined methanol is also discussed.
Published Version
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