Abstract
A practical approach for adsorption modeling of heterogeneity of single-walled carbon nanotube (SWNT) bundles has been developed. The method integrates experimental analysis with grand canonical Monte Carlo (GCMC) simulation of a small probe molecule, such as nitrogen at 77 K. Using this method, it is possible for one to separately estimate adsorption inside the nanotubes, adsorption on the external surface of the bundles, and adsorptive contributions from the impurities present in samples. By introducing a scaling parameter for adsorption in the internal porous volume of the bundles, the predicted adsorption isotherm results in a near replication of the experimental N2 adsorption isotherm. We refer to this parameter as the volume fraction of open-ended nanotubes. Our GCMC-assisted experimental characterization method has been applied successfully to several commercial samples obtained from different suppliers, such as MER Corp., Carbon Nanotechnologies Inc., Carbon Solutions Inc., Carbolex Inc., and Buck...
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