Self-Assembly of NaOL-DDA Mixtures in Aqueous Solution: A Molecular Dynamics Simulation Study.
Self-Assembly of NaOL-DDA Mixtures in Aqueous Solution: A Molecular Dynamics Simulation Study.
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DOI：
10.3390/molecules26237117
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发表时间：
2021-11-24
期刊：
影响因子：
--
通讯作者：
Tian M
中科院分区：
文献类型：
--
作者：
Wang L;Xu R;Liu R;Ge P;Sun W;Tian M
通过大规模分子动力学模拟分别系统地研究了油酸钠（NaOL）、十二胺（DDA）及其混合物在水溶液中的自组装行为。通过径向分布函数（RDF）、簇尺寸、溶剂可及表面积（SASA）、氢键和非键相互作用能揭示了表面活性剂之间以及表面活性剂和溶剂之间的相互作用机制。结果表明，与纯系统相比，混合系统中的分子更容易形成聚集体，表明表面活性更高。混合后DDA和NaOL的SASA值显着降低，表明混合表面活性剂的聚集更加紧密。 RDF结果表明DDA和NaOL彼此之间存在强烈的相互作用，特别是在摩尔比为1:1的混合体系中。与范德华相互作用相比，表面活性剂分子之间的静电相互作用是改善混合体系中聚集的主要因素。此外，在混合体系中NaOL和DDA之间也存在氢键。因此，与纯体系相比，混合体系中的聚集体更加致密，这有助于减少相同分子之间的排斥力。这些结果表明NaOL/DDA混合表面活性剂在矿物浮选应用中具有巨大的潜力。
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.
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