n-pentane and isopentane in one-dimensional channels

Molecular dynamics studies of n-pentane and isopentane in one-dimensional channels of AlPO4-5 and a carbon nanotube are reported. Variation of the structure and energetics in AlPO4-5 along the channel axis of isopentane is similar to what has been found for other rigid molecular systems. In n-pentane, these properties exhibit more frequent undulations along the channel due to flexibility. The end-to-end distance of n-pentane is a function of its position along the channel in AlPO4-5, suggesting that n-pentane has to alternately stretch in the narrow part and destretch or coil in the broader part of the channel. n-Pentane lies flat instead of upright on the inner surface of the carbon nanotube. Both of the species exhibit diffusive motion in AlPO4-5, and the self-diffusivity is higher than that in bulk. Isopentane has a higher diffusivity than does n-pentane. This is attributed to the higher cross section of isopentane, which is closer to the void cross section. Further, the coupling of the translational motion with the slower dihedral angle reorientation in the case of n-pentane decreases its mobility. Superdiffusive motion is seen for both species in the carbon nanotube. These results can be understood in terms of the levitation effect.