TY - CONF

T1 - Transport properties of micelles and monomers in surfactant solutions via Monte Carlo and molecular dynamics simulations

AU - Volkov, Nikolai A.

AU - Shchekin, Alexander K.

PY - 2014

Y1 - 2014

N2 - In contrast to the nonionic micelles, a diffusivity of ionic micelles can be a non-monotonic function of the total surfactant concentration. The results on the diffusivity in micellar solutions are usually obtained by dynamic light scattering experiments. Interpretation of the experimental data is typically based on a bimodal approximation for the distribution of surfactant aggregates which presumes that there are only monomers and stable micelles of certain size. More reliable is picture of dispersed aggregates, and here the methods of molecular modeling allowing one to look at individual aggregates and analyze the distribution of their sizes can be very helpful. The diffusivity of ionic micelles in aqueous solution as a function of aggregation number is studied via molecular dynamics methods. A molecular dynamics of aqueous solution of sodium dodecyl sulphate (SDS) at normal conditions is carried out using MDynaMix package. An all-atom representation of SDS and solvent has been employed, CHARMM36 force fiel

AB - In contrast to the nonionic micelles, a diffusivity of ionic micelles can be a non-monotonic function of the total surfactant concentration. The results on the diffusivity in micellar solutions are usually obtained by dynamic light scattering experiments. Interpretation of the experimental data is typically based on a bimodal approximation for the distribution of surfactant aggregates which presumes that there are only monomers and stable micelles of certain size. More reliable is picture of dispersed aggregates, and here the methods of molecular modeling allowing one to look at individual aggregates and analyze the distribution of their sizes can be very helpful. The diffusivity of ionic micelles in aqueous solution as a function of aggregation number is studied via molecular dynamics methods. A molecular dynamics of aqueous solution of sodium dodecyl sulphate (SDS) at normal conditions is carried out using MDynaMix package. An all-atom representation of SDS and solvent has been employed, CHARMM36 force fiel

UR - https://www.rsc.org/events/detail/16264/20th-international-symposium-on-surfactants-in-solution-sis-2014

UR - https://www.uc.pt/fctuc/dquimica/sis2014

M3 - Abstract

SP - 402

T2 - 20th International Symposium on Surfactants in Solution (SIS 2014)

Y2 - 22 June 2014 through 27 June 2014

ER -