TY - CONF

T1 - Transport properties and ion binding in ionic micellar solutions by numerical methods

AU - Volkov, Nikolai

AU - Tuzov, Nikolay

AU - Kazantseva, Marina

AU - Shchekin, Alexander

PY - 2015

Y1 - 2015

N2 - The kinetic phenomena in micellar solutions strongly depend on diffusivities of micelles, premicellar aggregates, surfactant monomers, surface active ions, counterions, and coions [1-6]. Even using contemporary experimental equipment and techniques, it is practically impossible to distinguish between the aggregates having different aggregation numbers and, consequently, to study them separately. On the other hand, methods of molecular modeling allow one to investigate transport and structural properties of individual aggregates with arbitrary aggregation numbers in detail. In the presented study we use all-atom molecular dynamics to model the process of micellization in sodium dodecyl sulphate (SDS) aqueous solution starting from the surfactant molecules uniformly distributed in the simulation cell to the formation of small short-lived aggregates and their subsequent fusion into larger quasistable aggregates. The molecular dynamics simulation of SDS aqueous solutions, both salt-free and with added N

AB - The kinetic phenomena in micellar solutions strongly depend on diffusivities of micelles, premicellar aggregates, surfactant monomers, surface active ions, counterions, and coions [1-6]. Even using contemporary experimental equipment and techniques, it is practically impossible to distinguish between the aggregates having different aggregation numbers and, consequently, to study them separately. On the other hand, methods of molecular modeling allow one to investigate transport and structural properties of individual aggregates with arbitrary aggregation numbers in detail. In the presented study we use all-atom molecular dynamics to model the process of micellization in sodium dodecyl sulphate (SDS) aqueous solution starting from the surfactant molecules uniformly distributed in the simulation cell to the formation of small short-lived aggregates and their subsequent fusion into larger quasistable aggregates. The molecular dynamics simulation of SDS aqueous solutions, both salt-free and with added N

KW - micelle

KW - diffusion

KW - structure

M3 - Abstract

SP - O-20

T2 - 6th Asian Conference on Colloid and Interface Science

Y2 - 23 November 2015 through 26 November 2015

ER -