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

Quimica nova

Moura, André F. de¹  Freitas, Luiz C. G.¹  Pires, José Maria² 

[1] Universidade Federal de São Carlos, São Carlos, Brasil;Universidade Federal do Espírito Santo, Vitória, Brasil

关键词: SDS;    MDS;    Coarse-Grained.;   

DOI  :  10.1590/S0100-40422012000500021

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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