Molecular dynamics study of the behaviour of surfactant Triton X-100 in the extraction process of Cd2

• Published in: Chemical physics letters 2020-01, Vol.739, p.136920, Article 136920
• Main Authors: Pacheco-Blas, María del Alba, Vicente, Luis
• Format: Article
• Language: English
• Subjects: Dithizone-metal complex; Micelle mediated extraction of metallic ions; Molecular dynamics simulation; Structure of nonionic surfactant micelles
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.136920

[Display omitted] •Non-ionic surfactant Triton X-100 is simulated in the extraction process of Cd2+.•Dithizone-metal complexes are used to simulated the trapping.•The micelle consists of multilayers with octylphenyl groups dispersing in the layers.•The metal complexes are added they are mainly attached to the micelle surface.•The extractivity of the metal can be up to 89% of the total. In this work we explored the behavior of nonionic surfactant Triton-X-100 in the extraction process of metallic ion Cd2+ from an aqueous environment with molecular dynamics simulations. In pure water an almost spherical micelle is formed but the octylphenyl groups cannot pack in a spherical core and folded hydrophilic tails are obtained. The size and conformation of the micelle are in agreement with experimental results. By adding Dithizone-Cd complexes, it is obtained that they adhere to the surface of the micelle and due to the great compatibility between these molecules and the core, the octylphenyl groups move outward.