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Diffusivities of species in ionic micellar solutions: molecular dynamic simulation. / Volkov, N.A.; Divinskiy, B.B.; Vorontsov-Velyaminov, P.N.; Shchekin, A.K.
в: Colloids and Surfaces A: Physicochemical and Engineering Aspects, Том 480, 2015, стр. 165-170.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Diffusivities of species in ionic micellar solutions: molecular dynamic simulation
AU - Volkov, N.A.
AU - Divinskiy, B.B.
AU - Vorontsov-Velyaminov, P.N.
AU - Shchekin, A.K.
PY - 2015
Y1 - 2015
N2 - Diffusivities of the ionic surfactant aggregates with different aggregation numbers as well as self-diffusion coefficients of counterions and water molecules in the micellar solution at high total surfactant concentration have been computed and analysed within a molecular dynamics study. The study has been performed for aqueous solution of sodium dodecyl sulphate (SDS) at normal conditions using MDynaMix package with all-atom representation of SDS and water, with application of CHARMM36 force field and TIPS3P water model. The diffusivities of aggregates demonstrate the dependence on the aggregate size and are in general agreement with the results of dynamic light scattering experiments for micelle diffusivities at high surfactant concentrations. The diffusivities of sodium ions in micellar solutions corresponds to the results given by all-atom simulations of other authors.
AB - Diffusivities of the ionic surfactant aggregates with different aggregation numbers as well as self-diffusion coefficients of counterions and water molecules in the micellar solution at high total surfactant concentration have been computed and analysed within a molecular dynamics study. The study has been performed for aqueous solution of sodium dodecyl sulphate (SDS) at normal conditions using MDynaMix package with all-atom representation of SDS and water, with application of CHARMM36 force field and TIPS3P water model. The diffusivities of aggregates demonstrate the dependence on the aggregate size and are in general agreement with the results of dynamic light scattering experiments for micelle diffusivities at high surfactant concentrations. The diffusivities of sodium ions in micellar solutions corresponds to the results given by all-atom simulations of other authors.
U2 - 10.1016/j.colsurfa.2014.10.030
DO - 10.1016/j.colsurfa.2014.10.030
M3 - Article
VL - 480
SP - 165
EP - 170
JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects
JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects
SN - 0927-7757
ER -
ID: 3923367