Diffusivities of species in ionic micellar solutions: molecular dynamic simulation

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10 Citations (Scopus)

Abstract

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.

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diffusivity
Molecular dynamics
molecular dynamics
Surface-Active Agents
surfactants
Computer simulation
sodium sulfates
Surface active agents
Sodium dodecyl sulfate
simulation
Sodium Dodecyl Sulfate
Water
water
Atoms
field theory (physics)
atoms
Micelles
Dynamic light scattering
micelles
light scattering

Cite this

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title = "Diffusivities of species in ionic micellar solutions: molecular dynamic simulation",
abstract = "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.",
author = "N.A. Volkov and B.B. Divinskiy and P.N. Vorontsov-Velyaminov and A.K. Shchekin",
year = "2015",
doi = "10.1016/j.colsurfa.2014.10.030",
language = "English",
volume = "480",
pages = "165--170",
journal = "Colloids and Surfaces A: Physicochemical and Engineering Aspects",
issn = "0927-7757",
publisher = "Elsevier",

}

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 -