Binding energy and monolayer capacity of Xe on single-wall carbon nanotube bundles

Quasi-one- and two-dimensional transitions of gases adsorbed on nanotube bundles

“…It is still necessary to perform an increased number of moves in the transition regions and in the high density regions to insure good thermodynamic averages. For a single isotherm point typically, 3ϫ10 6 moves were performed to equilibrate the system and 10 6 moves were used for data gathering.…”

“…[1][2][3][4][5][6][7][8][9][10][11][12][13] For small atoms and molecules, both the cylindrical spaces within individual tubes and the interstitial channels between tubes are regions of very attractive potential energy for adsorption. Larger molecules experience a similar attraction within the tubes ͑but not within the interstitial region, unless swelling occurs͒.…”

Desorption kinetics and interaction of Xe with single-wall carbon nanotube bundles

“…A slightly higher value of 27.2 kJ/mol was obtained in a previous isothermal adsorption study [5]. The uncertainty of the binding energy within the CDD model is estimated by computing its dependence on different parameters entering the calculation.…”

“…Nevertheless, due to some freedom in the choice of initial conditions such as the initial concentration profile, we cannot entirely rule out that some broadening of the TD traces is caused by inhomogeneities. Evidence for an inhomogeneous contribution to binding energies can be obtained, for example, from the step width of Xe adsorption isotherms [5].…”

“…Gas adsorption on SWNTs can also find use as gas storage material, as 'containers' for chemical reactions, or as catalyst substrate. The adsorption of Xenon, which serves as model system for the interaction of inert gases with SWNT bundles, has recently been studied experimentally and theoretically by a number of groups [3,4,5,6,7].…”