Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field

Química Nova

José Maria Pires²  André F. De Moura¹  Luiz C. G. Freitas¹ 

[1],Universidade Federal do Espírito Santo Departamento de Física Vitória ES ,Brasil

关键词: SDS;    MDS;    Coarse-Grained;   

DOI  :  10.1590/S0100-40422012000500021

来源: SciELO

【 摘 要 】

A 1µs Molecular Dynamic simulation was performed with a realistic model system of Sodium Dodecyl Sulfate (SDS) micelles in aqueous solution, comprising of 360 DS-, 360 Na+ and 90000 water particles. After 300 ns three different micellar shapes and sizes 41, 68 and 95 monomers, were observed. The process led to stabilization in the total number of SDS clusters and an increase in the micellar radius to 2.23 nm, in agreement with experimental results. An important conclusion, is be aware that simulations employed in one aggregate, should be considered as a constraint. Size and shape distribution must be analyzed.

【 授权许可】

CC BY-NC   
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