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Interfacial structure and interaction of kaolinite intercalated with N- methylformamide insight from molecular dynamics modeling

机译：高岭石与N-甲基甲酰胺插层的界面结构和相互作用

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摘要

The evolution of basal spacing and interfacial structure of kaolinite-N-methylformamide (NMF) complexes during the intercalation process were difficult to obtain using experimental methods. In present study, a series of kaolinite-NMF complex models with various numbers of NMF molecules in the interlayer space were constructed to mimic the progressive stage of the intercalation process of kaolinite intercalated by NMF. The MD simulations were performed on these models to explore the evolution of basal spacing and interfacial structure of kaolinite-NMF complexes during the intercalation process. It was found that the basal spacing of complex was stabilized at 11 angstrom during the intercalation process, where the molecular plane of NMF oriented at small angles with respect to the interlayer surface with the C=O groups and N-H bonds pointing toward the octahedral and tetrahedral surfaces, respectively, due to the hydrogen bonding interactions. The basal spacing can be enlarged to larger values with the prerequisite of overcoming the energy barrier. With the increase of basal spacing during the intercalation process, the NMF were rearranged as a pillar with the molecular planes orienting at higher angles with respect to the interlayer surface, and then developed to disordered bilayer structure. For the interfacial interaction of kaolinite-NMF complex, both the octahedral surface and tetrahedral surface showed binding affinity to the NMF, which is the driving force for the intercalation of NMF in kaolinite. The octahedral surface displays stronger binding affinity to the NMF in terms of the the H-bonds and energetics compared to the tetrahedral surface partially due to the highly active surface hydroxyl groups. The present study provides insight into the basal spacing evolution, and interfacial structure and interaction of kaolinite-NMF complexes, which can enhance the understanding of kaolinite intercalated by small molecules.
机译：高岭土-N-甲基甲酰胺（NMF）配合物在嵌入过程中的基间距和界面结构的演化很难通过实验方法获得。在本研究中，构建了一系列在层间空间中具有各种NMF分子的高岭石-NMF复杂模型，以模拟NMF嵌入高岭石的嵌入过程的发展阶段。在这些模型上进行了MD模拟，以探讨在插层过程中高岭石-NMF配合物的基间距和界面结构的演变。结果发现，在插层过程中，配合物的基间距稳定在11埃，其中NMF的分子平面相对于夹层表面以小角度取向，其中C = O和NH键指向八面体和四面体由于氢键相互作用，表面分别形成。在克服能垒的前提下，基础间距可以扩大到更大的值。随着插层过程中基间距的增加，NMF被重新排列为分子平面相对于层间表面取向更高的支柱，然后发展为无序的双层结构。对于高岭石-NMF络合物的界面相互作用，八面体表面和四面体表面均显示出与NMF的结合亲和力，这是NMF嵌入高岭石中的驱动力。与四面体表面相比，八面体表面在氢键和高能方面表现出对NMF的更强的结合亲和力，部分原因是其具有高活性的表面羟基。本研究提供了对基础间距演化，界面结构和高岭石-NMF配合物相互作用的见解，可增进对小分子嵌入高岭石的了解。

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  • 来源
    《Applied clay science》 |2018年第6期|204-210|共7页
  • 作者

    Zhang Shuai; Liu Qinfu; Gao Feng; Ma Rujia; Wu Zeguang; Teppen Brian J.;

  • 作者单位

    China Univ Min &Technol Beijing, Coll Geosci & Surveying Engn, Beijing 100083, Peoples R China;

    China Univ Min &Technol Beijing, Coll Geosci & Surveying Engn, Beijing 100083, Peoples R China;

    Michigan State Univ, Dept Plant Soil & Microbial Sci, E Lansing, MI 48824 USA;

    China Univ Min &Technol Beijing, Coll Geosci & Surveying Engn, Beijing 100083, Peoples R China;

    Hunan Univ Sci & Technol, Sch Chem & Chem Engn, Xiangtan 411201, Hunan, Peoples R China;

    Michigan State Univ, Dept Plant Soil & Microbial Sci, E Lansing, MI 48824 USA;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Kaolinite; Intercalation; Interfacial structure; Interfacial interaction; Molecular dynamics simulation;

    机译：高岭石插层界面结构界面相互作用分子动力学模拟;

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