title: Mixed micelles of sodium cholate and sodium dodecylsulphate 1:1 binary mixture at different temperatures--experimental and theoretical investigations.
abstract: Micellisation process for sodium dodecyl sulphate and sodium cholate in 1∶1 molar ratio was investigated in a combined approach, including several experimental methods and coarse grained molecular dynamics simulation. The critical micelle concentration (cmc) of mixed micelle was determined by spectrofluorimetric and surface tension measurements in the temperature range of 0-50°C and the values obtained agreed with each other within the statistical error of the measurements. In range of 0-25°C the cmc values obtained are temperature independent while cmc values were increased at higher temperature, which can be explained by the intensive motion of the monomers due to increased temperature. The evidence of existing synergistic effect among different constituent units of the micelle is indicated clearly by the interaction parameter (β1,2) calculated from cmc values according to Rubingh. As the results of the conductivity measurements showed the negative surface charges of the SDS-NaCA micelle are not neutralized by counterions. Applying a 10 µs long coarse-grained molecular dynamics simulation for system including 30-30 SDS and CA (with appropriate number of Na+ cations and water molecules) we obtained semi-quantitative agreement with the experimental results. Spontaneous aggregation of the surfactant molecules was obtained and the key steps of the micelle formation are identified: First a stable SDS core was formed and thereafter due to the entering CA molecules the size of the micelle increased and the SDS content decreased. In addition the size distribution and composition as well as the shape and structure of micelles are also discussed.
authors.affiliation: Department of Chemical Informatics, Faculty of Education, University of Szeged, Szeged, Hungary.
authors.forename: Balázs
authors.initials: B
authors.lastname: Jójárt
authors.affiliation: Department of Pharmacy, Faculty of Medicine, University of Novi Sad, Novi Sad, Serbia.
authors.forename: Mihalj
authors.initials: M
authors.lastname: Poša
authors.affiliation: Department of Chemical Informatics, Faculty of Education, University of Szeged, Szeged, Hungary.
authors.forename: Béla
authors.initials: B
authors.lastname: Fiser
authors.affiliation: Department of Chemical Informatics, Faculty of Education, University of Szeged, Szeged, Hungary.
authors.forename: Milán
authors.initials: M
authors.lastname: Szőri
authors.affiliation: Department of Pharmacy, Faculty of Medicine, University of Novi Sad, Novi Sad, Serbia.
authors.forename: Zita
authors.initials: Z
authors.lastname: Farkaš
authors.affiliation: Department of Chemical Informatics, Faculty of Education, University of Szeged, Szeged, Hungary.
authors.forename: Béla
authors.initials: B
authors.lastname: Viskolcz
mesh_terms: D008823:Micelles; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D020358:Sodium Cholate / Q000737:chemistry*; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*; D013696:Temperature
chemical_list: D008823:Micelles; D013501:Surface-Active Agents; D012967:Sodium Dodecyl Sulfate; C028913:dodecyl sulfate; D020358:Sodium Cholate