title: Adsorption and Gas Separation of Molecules by Carbon Nanohorns.
abstract: In this paper, we report the results of Monte Carlo simulations of the adsorption of neon, argon, methane and carbon dioxide in carbon nanohorns. We model the nanohorns as an array of carbon cones and obtained adsorption isotherms and isosteric heats. The main sites of adsorption are inside the cones and in the interstices between three cones. We also calculated the selectivity of carbon dioxide/methane, finding that nanohorns are a suitable substrate for gas separation. Our simulations are compared to available experimental data.
authors.affiliation: Department of Physics and Astronomy, Howard University, 2355 Sixth Street NW, Washington, DC 20059, USA. sgatica@howard.edu.
authors.forename: Silvina M
authors.initials: SM
authors.lastname: Gatica
authors.affiliation: Rensselaer Polytechnic Institute, 110 Eighth Street, Troy, NY 12180, USA. nekhaa@rpi.edu.
authors.forename: Anton
authors.initials: A
authors.lastname: Nekhai
authors.affiliation: Department of Computer Science, University of Rochester, 500 Joseph C. Wilson Boulevard, Rochester, NY 14627, USA. ascriven@u.rochester.edu.
authors.forename: Adam
authors.initials: A
authors.lastname: Scrivener
mesh_terms: D000327:Adsorption; D002244:Carbon / Q000737:chemistry*; D005740:Gases / Q000737:chemistry*
chemical_list: D005740:Gases; D002244:Carbon
keywords: adsorption; carbon dioxide; carbon nanohorns