title: Molecular dynamics of carbon nanotube bundles as molecular sieves.
abstract: In this work we investigate a system composed by a bundle of carbon nanotube (BuCNT) confronted with fatty acid surrounded. The system consists of a rigid open nanotube and the oleic acid (OA) working as probe relaxing due the interaction with BuCNT. The OA has in his form an asymmetric shape with COOH termination provoking a close BuCNT interaction mainly by van der Waals (vdW) force field. The simulations were performed by classical molecular dynamics coupled with quantum mechanics Hartree-Fock simulations with standard parameterizations. Our results show that these BuCNT are dynamically stable and it shows a preferential interaction position with OA resulting in two features: (i) when the OA terminated with CH2 is closer to open extremity of BuCNT, the OA is repelled; and (ii) when the OA terminated with COOH is closer to open extremity of BuCNT, the OA is encapsulated by them. These simulations can be utilized as a tool for the constructions of efficient molecular sieves.
authors.affiliation: Pós-Graduação em Física, Universidade Federal do Pará, Belém, PA 66075-110, Brazil.
authors.forename: José Fernando P
authors.initials: JF
authors.lastname: Leal
authors.forename: David L
authors.initials: DL
authors.lastname: Azevedo
authors.forename: Jordan
authors.initials: J
authors.lastname: Del Nero
mesh_terms: D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D019301:Oleic Acid / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D037742:Nanotubes, Carbon; D019301:Oleic Acid