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Atomistic level molecular dynamics simulation on the solubilization mechanism of aromatic molecules in anionic micelles

机译：阴离子胶束芳族分子溶解机理的原子级分子动力学模拟

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摘要

Molecular dynamics simulation of micelle-organic complex reveals interesting insights into the solubilization and stability of such systems. Various interpretations based on measurement of size, solubilization isotherm, time resolved fluorescence decay, etc., provide qualitative information about solubilization of organic molecules, mostly benzene and alkanols. The present simulation, based on all-atom CHARMM force-field parameters analyzes the solubilization mechanism. It is observed that solubilization of benzene and toluene occurs in the palisade and inner core of the micelle. Polar aromatics such as pyridine and phenol are solubilized in the micelle-water interface and Stern layer. The hydrophobicity, polarity and size of the aromatic molecule influence solubilization. Thermodynamic free energy and entropy change of the system are responsible for deformation in the shape of the micelle and its binding efficiency. The present work helps in selection of surfactant-solute pairs and fundamental understanding of the micellar enhanced ultrafiltration process for removal of toxic organic components from water.
机译：胶束 - 有机复合物的分子动力学模拟揭示了对这种系统的溶解和稳定性的有趣见解。基于尺寸测量，溶解等温线，时间分辨荧光衰减等的各种解释提供有关有机分子溶解，大多数苯和链烷醇的定性信息。基于All-Atom Charmm力场参数的本模拟分析了溶解机制。观察到，在胶束的俯仰和内核中发生苯和甲苯的溶解。吡啶和苯酚等极性芳烃在胶束 - 水界面和船尾层中溶解。芳香族分子的疏水性，极性和尺寸影响溶解。系统的热力学自由能和熵变化是胶束形状的变形及其结合效率。本作本作有助于选择表面活性剂 - 溶质对和对胶束增强的超滤过程的基本理解，以从水中去除有毒有机组分。

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  • 来源
    《RSC Advances》 |2015年第126期|共9页
  • 作者

    Mondal Sourav; Ghosh Sudipto; De Sirshendu;

  • 作者单位

    Indian Inst Technol Dept Chem Engn Kharagpur 721302 W Bengal India;

    Indian Inst Technol Dept Met &

    Mat Engn Kharagpur 721302 W Bengal India;

    Indian Inst Technol Dept Chem Engn Kharagpur 721302 W Bengal India;

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  • 正文语种 eng
  • 中图分类 化学;
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