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首页> 美国卫生研究院文献>other >Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups
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Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups

机译：具有中性和离子性头基的烷烃表面活性剂对高岭石插层和表面改性的热力学机理和界面结构

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Intercalation and surface modification of clays with surfactants are the essential process to tailor the clays’ surface chemistry for their extended applications. A full understanding of the interaction mechanism of surfactants with clay surfaces is crucial to engineer clay surfaces for meeting a particular requirement of industrial applications. In this study, the thermodynamic mechanism involved in the intercalation and surface modification of methanol preintercalated kaolinite by three representative alkane surfactants with different head groups, dodecylamine, cetyltrimethylammonium chloride (CTAC), and sodium stearate, were investigated using the adaptive biasing force accelerated molecular dynamics simulations. In addition, the interaction energies of surfactants with an interlayer environment (alumina surface, siloxane surface, and interlayer methanol) of methanol preintercalated kaolinite were also calculated. It was found that the intercalation free energy of CTAC with a cationic head group was relatively larger than that of stearate with an anionic head group and dodecylamine with a neutral head group. The attractive electrostatic and van der Waals interactions of surfactants with an interlayer environment contributed to the intercalation and surface modification process with the electrostatic force playing the significant role. This study revealed the underlying mechanism involved in the intercalation and surface modification process of methanol preintercalated kaolinite by surfactants, which can help in further design of kaolinite-based organic clays with desired properties for specific applications.
机译：用表面活性剂对粘土进行插层和表面改性是为粘土的扩展应用量身定制粘土表面化学的基本过程。充分理解表面活性剂与粘土表面的相互作用机理对于工程化粘土表面以满足工业应用的特定要求至关重要。在这项研究中，使用自适应偏压力加速分子动力学研究了三种不同头基的代表性烷烃表面活性剂十二烷基胺，十六烷基三甲基氯化铵（CTAC）和硬脂酸钠对甲醇预嵌入高岭石的嵌入和表面改性的热力学机理。模拟。另外，还计算了表面活性剂与甲醇预嵌入的高岭石的层间环境（氧化铝表面，硅氧烷表面和层间甲醇）的相互作用能。发现具有阳离子头基的CTAC的插入自由能相对大于具有阴离子头基的硬脂酸酯和具有中性头基的十二烷基胺的插入自由能。表面活性剂与夹层环境之间的有吸引力的静电和范德华相互作用，有助于插层和表面改性过程，其中静电力起着重要作用。这项研究揭示了表面活性剂对甲醇预嵌入高岭石的插层和表面改性过程的潜在机理，这有助于进一步设计具有特定应用所需性能的高岭石基有机粘土。

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