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Molecular dynamics study of salt influence on transport and structural properties of SDS micellar solutions. / Volkov, Nikolai A.; Shchekin, Alexander K.

In: Fluid Phase Equilibria, Vol. 424, 2016, p. 114-121.

Research output: Contribution to journal › Article › peer-review

Harvard

Volkov, NA & Shchekin, AK 2016, 'Molecular dynamics study of salt influence on transport and structural properties of SDS micellar solutions', Fluid Phase Equilibria, vol. 424, pp. 114-121. https://doi.org/10.1016/j.fluid.2015.11.015

APA

Volkov, N. A., & Shchekin, A. K. (2016). Molecular dynamics study of salt influence on transport and structural properties of SDS micellar solutions. Fluid Phase Equilibria, 424, 114-121. https://doi.org/10.1016/j.fluid.2015.11.015

Vancouver

Volkov NA, Shchekin AK. Molecular dynamics study of salt influence on transport and structural properties of SDS micellar solutions. Fluid Phase Equilibria. 2016;424:114-121. https://doi.org/10.1016/j.fluid.2015.11.015

Author

Volkov, Nikolai A. ; Shchekin, Alexander K. / Molecular dynamics study of salt influence on transport and structural properties of SDS micellar solutions. In: Fluid Phase Equilibria. 2016 ; Vol. 424. pp. 114-121.

BibTeX

@article{ed6e863b02064caea8748b61bff9d1f0,
title = "Molecular dynamics study of salt influence on transport and structural properties of SDS micellar solutions",
abstract = "The results of all-atom molecular dynamics simulations of micellization in the salt-free sodium dodecyl sulphate (SDS) aqueous solution and in the solution with added 1:1 salt (sodium chloride) are reported. Micellar systems of different size are considered in order to study size effects. The influence of added salt on transport and structural properties of the SDS micellar solutions is investigated. The formation of a larger aggregate in the presence of the salt, compared to the salt-free surfactant solution, is observed. With the increase of the salt concentration the diffusion coefficients of coions, counterions, and water molecules decrease. The diffusivity of a premicellar aggregate demonstrates the non-linear dependence on the salt concentration, while the size of the aggregate remains constant. Along with transport properties, we also studied structural properties of the SDS micellar solution: aggregation numbers and sizes of surfactant aggregates, radial distributions of ions and various atoms.",
keywords = "Sodium dodecyl sulphate, Electrolyte, Diffusivity, Molecular dynamics, Micelle",
author = "Volkov, {Nikolai A.} and Shchekin, {Alexander K.}",
year = "2016",
doi = "10.1016/j.fluid.2015.11.015",
language = "English",
volume = "424",
pages = "114--121",
journal = "Fluid Phase Equilibria",
issn = "0378-3812",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Molecular dynamics study of salt influence on transport and structural properties of SDS micellar solutions

AU - Volkov, Nikolai A.

AU - Shchekin, Alexander K.

PY - 2016

Y1 - 2016

N2 - The results of all-atom molecular dynamics simulations of micellization in the salt-free sodium dodecyl sulphate (SDS) aqueous solution and in the solution with added 1:1 salt (sodium chloride) are reported. Micellar systems of different size are considered in order to study size effects. The influence of added salt on transport and structural properties of the SDS micellar solutions is investigated. The formation of a larger aggregate in the presence of the salt, compared to the salt-free surfactant solution, is observed. With the increase of the salt concentration the diffusion coefficients of coions, counterions, and water molecules decrease. The diffusivity of a premicellar aggregate demonstrates the non-linear dependence on the salt concentration, while the size of the aggregate remains constant. Along with transport properties, we also studied structural properties of the SDS micellar solution: aggregation numbers and sizes of surfactant aggregates, radial distributions of ions and various atoms.

AB - The results of all-atom molecular dynamics simulations of micellization in the salt-free sodium dodecyl sulphate (SDS) aqueous solution and in the solution with added 1:1 salt (sodium chloride) are reported. Micellar systems of different size are considered in order to study size effects. The influence of added salt on transport and structural properties of the SDS micellar solutions is investigated. The formation of a larger aggregate in the presence of the salt, compared to the salt-free surfactant solution, is observed. With the increase of the salt concentration the diffusion coefficients of coions, counterions, and water molecules decrease. The diffusivity of a premicellar aggregate demonstrates the non-linear dependence on the salt concentration, while the size of the aggregate remains constant. Along with transport properties, we also studied structural properties of the SDS micellar solution: aggregation numbers and sizes of surfactant aggregates, radial distributions of ions and various atoms.

KW - Sodium dodecyl sulphate

KW - Electrolyte

KW - Diffusivity

KW - Molecular dynamics

KW - Micelle

U2 - 10.1016/j.fluid.2015.11.015

DO - 10.1016/j.fluid.2015.11.015

M3 - Article

VL - 424

SP - 114

EP - 121

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

ER -

ID: 4001396