title: Adsorption of phenol molecules by sodium dodecyl sulfate (SDS) surfactants deposited on solid surfaces: A computer simulation study.
abstract: Adsorption studies of phenol molecules on a sodium dodecyl sulfate (SDS) micelle were investigated by molecular dynamics simulations. Simulations were carried out in bulk and on three distinct solid surfaces, silicon dioxide, titanium dioxide and graphite. It was observed that different surfactant micellar shapes were formed on the surfaces. For the silicon dioxide and titanium dioxide surfaces the surfactants were adsorbed by their headgroups whereas for the graphite surface they were adsorbed mainly by their tail groups. It was found that the amount of phenol adsorbed on the SDS micelle was altered by the surfactant shape deposited on the solid surface. However, the best phenol adsorption was obtained by the surfactant modified silicon dioxide surface. Moreover, in all cases, from structural investigations, it was determined that the phenol molecules were located inside the surfactant micelle with their hydroxyl groups close to the SDS headgroups.
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, México, D.F. 04510, Mexico.
authors.forename: Deneb
authors.initials: D
authors.lastname: Peredo-Mancilla
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, México, D.F. 04510, Mexico. Electronic address: hectordc@unam.mx.
authors.forename: Hector
authors.initials: H
authors.lastname: Dominguez
mesh_terms: D000327:Adsorption; D006108:Graphite / Q000737:chemistry*; D008823:Micelles; D056004:Molecular Dynamics Simulation; D010636:Phenols / Q000302:isolation & purification*; D012822:Silicon Dioxide / Q000737:chemistry*; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D013499:Surface Properties; D013501:Surface-Active Agents; D013816:Thermodynamics; D014025:Titanium / Q000737:chemistry*; D062065:Wastewater / Q000737:chemistry; D014867:Water / Q000737:chemistry; D014874:Water Pollutants, Chemical / Q000302:isolation & purification*; D018508:Water Purification / Q000379:methods
chemical_list: D006108:Graphite; D008823:Micelles; D010636:Phenols; D012822:Silicon Dioxide; D012967:Sodium Dodecyl Sulfate; D013501:Surface-Active Agents; D014025:Titanium; D062065:Wastewater; D014867:Water; D014874:Water Pollutants, Chemical; C009495:titanium dioxide
keywords: Atomistic molecular dynamics; Computer simulations; Phenol adsorption; Surfactant micelles; Surfactant-modified surfaces