TY - JOUR

T1 - Molecular modeling of ionic aggregates at several concentrations of SDS in aqueous solution

AU - Volkov, Nikolai A.

AU - Shchekin, Alexander K.

AU - Tuzov, Nikolay V.

AU - Lebedeva, Tatiana S.

AU - Kazantseva, Marina A.

PY - 2017

Y1 - 2017

N2 - The results of molecular modeling of ionic surfactant self-aggregation in sodium dodecyl sulphate (SDS) aqueous solutions, both salt-free and with addition of NaCl, are reported. The modeling has been based on all-atom molecular dynamics simulations at several SDS concentrations. Formation of one or three ionic aggregates of different size have been observed in the molecular dynamics runs. The computed trajectories of molecules and ions have been used to study the effects of aggregation on local densities of water molecules and counterions, and on the diffusivitives of the aggregates themselves. With finding the mean force potential, the degree of counterion binding for aggregates with different aggregation numbers has been estimated. The results have been compared with the classical square-gradient density functional computations for a single ionic micelle in polar solvent. In addition, the influence of size of the simulation box on the transport properties of SDS aggregates has been investigated. In particu

AB - The results of molecular modeling of ionic surfactant self-aggregation in sodium dodecyl sulphate (SDS) aqueous solutions, both salt-free and with addition of NaCl, are reported. The modeling has been based on all-atom molecular dynamics simulations at several SDS concentrations. Formation of one or three ionic aggregates of different size have been observed in the molecular dynamics runs. The computed trajectories of molecules and ions have been used to study the effects of aggregation on local densities of water molecules and counterions, and on the diffusivitives of the aggregates themselves. With finding the mean force potential, the degree of counterion binding for aggregates with different aggregation numbers has been estimated. The results have been compared with the classical square-gradient density functional computations for a single ionic micelle in polar solvent. In addition, the influence of size of the simulation box on the transport properties of SDS aggregates has been investigated. In particu

KW - sodium dodecyl sulphate

KW - ionic aggregate

KW - micelle

KW - diffusivity

KW - molecular dynamics

KW - mean force potential

KW - density functional approach

U2 - 10.1016/j.molliq.2017.04.018

DO - 10.1016/j.molliq.2017.04.018

M3 - Article

VL - 236

SP - 414

EP - 421

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

ER -