田孟杰

Self-Assembly of NaOL-DDA Mixtures in Aqueous Solution A Molecular Dynamics Simulation Study

发布时间：2022-04-13

点击次数：

影响因子：4.412

DOI码：10.3390/molecules26237117

发表刊物：Molecules

关键字：self-assembly behavior; NaOL; DDA mixtures; molecular dynamics simulation; aggregation

摘要：The self-assembly behaviors of sodium oleate (NaOL), dodecylamine (DDA), and their mixtures in aqueous solution were systematically investigated by large-scale molecular dynamics simulations, respectively. The interaction mechanisms between the surfactants, as well as the surfactants and solvent, were revealed via the radial distribution function (RDF), cluster size, solvent-accessible surface area (SASA), hydrogen bond, and non-bond interaction energy. Results showed that the molecules more easily formed aggregates in mixed systems compared to pure systems, indicating higher surface activity. The SASA values of DDA and NaOL decreased significantly after mixing, indicating a tighter aggregation of the mixed surfactants. The RDF results indicated that DDA and NaOL strongly interacted with each other, especially in the mixed system with a 1:1 molar ratio. Compared to van der Waals interactions, electrostatic interactions between the surfactant molecules were the main contributors to the improved aggregation in the mixed systems. Besides, hydrogen bonds were found between NaOL and DDA in the mixed systems. Therefore, the aggregates in the mixed systems were much more compact in comparison with pure systems, which contributed to the reduction of the repulsive force between same molecules. These findings indicated that the mixed NaOL/DDA surfactants had a great potential in application of mineral flotation.

论文类型：期刊论文

通讯作者：田孟杰

学科门类：工学

一级学科：矿业工程

文献类型：J

卷号：26

期号：23

是否译文：否

发表时间：2021-12-01

收录刊物：SCI

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