title: Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions.
abstract: Atomistic simulations of model nonpolar nanotubes in a Stockmayer liquid are carried out for varying nanotube diameter and nanotube-solvent interactions to investigate solvophobic interactions in generic dipolar solvents. We have considered model armchair type single-walled nonpolar nanotubes with increasing radii from (5,5) to (12,12). The interactions between solute and solvent molecules are modeled by the well-known Lennard-Jones and repulsive Weeks-Chandler-Andersen potentials. We have investigated the density profiles and microscopic arrangement of Stockmayer molecules, orientational profiles of their dipole vectors, time dependence of their occupation, and also the translational and rotational motion of solvent molecules in confined environments of the cylindrical nanopores and also in their external peripheral regions. The present results of structural and dynamical properties of Stockmayer molecules inside and near atomistically rough nonpolar surfaces including their wetting and dewetting behavior for varying interactions provide a more generic picture of solvophobic effects experienced by simple dipolar liquids without any specific interactions such as hydrogen bonds.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016, India.
authors.forename: Malay Kumar
authors.initials: MK
authors.lastname: Rana
authors.affiliation: Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016, India.
authors.forename: Amalendu
authors.initials: A
authors.lastname: Chandra
mesh_terms: D006860:Hydrogen Bonding; D008956:Models, Chemical; D043942:Nanotubes / Q000737:chemistry*; D016062:Porosity; D012997:Solvents / Q000737:chemistry; D017155:Wettability
chemical_list: D012997:Solvents