title: Anomalous behavior of water around sodium dodecyl sulphate micelles.
abstract: The dynamics, structural properties, and energetics of hydration water around a sodium dodecyl sulphate micelle have been investigated using molecular dynamics simulation. A clear revelation of the slow dynamics of the hydration water has been made by separate measurements of the rotational and translational properties. Calculated diffusion coefficients fall within the range of experimentally observed quantities. The water-micelle head group (MHG) hydrogen bond is more stable (by an amount approximately 7.0 kcal/mol) compared to the water-water hydrogen bond. The difference in stability of the water monomers forming different numbers of hydrogen bonds (n=0,1,2) with the MHG has clearly been shown from the analyses of their rotational relaxation, residence times, as well as the energy of interaction with different components of the system. The singly hydrogen-bonded water species is the most abundant and stable. The entropy plays the key role in controlling the relative abundance of the different species.
authors.affiliation: Department of Chemistry, University of Calcutta, 92. A.P.C. Road, Kolkata 700 009, India.
authors.forename: Shubhra Ghosh
authors.initials: SG
authors.lastname: Dastidar
authors.forename: Chaitali
authors.initials: C
authors.lastname: Mukhopadhyay
mesh_terms: D003102:Colloids / Q000737:chemistry*; D003198:Computer Simulation; D004058:Diffusion; D008823:Micelles; D044085:Microfluidics / Q000379:methods*; D008956:Models, Chemical; D008968:Molecular Conformation; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D003102:Colloids; D008823:Micelles; D012967:Sodium Dodecyl Sulfate