4.8 Article

Energetics, Interlayer Molecular Structures, and Hydration Mechanisms of Dimethyl Sulfoxide (DMSO)-Kaolinite Nanoclay Guest-Host Interactions

Journal

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 12, Issue 40, Pages 9973-9981

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c02729

Keywords

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Funding

  1. National Science Fund for Distinguished Young Scholars [51225403]
  2. National Natural Science Foundation of China [52042403]
  3. Strategic Priority Research Program of Central South University [ZLXD2017005]
  4. Hunan Provincial Science and Technology Project [2018WK4023]
  5. Fundamental Research Funds for the Central Universities, China University of Geosciences (Wuhan)
  6. Gene and Linda Voiland School of Chemical Engineering and Bioengineering
  7. Alexandra Navrotsky Institute for Experimental Thermodynamics at Washington State University

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This study integrated density functional theory with dispersion scheme (DFT-D) and various experimental methods to investigate the intercalation of dimethyl sulfoxide (DMSO) in kaolinite with and without hydration. It highlighted the kinetic, thermodynamic, and structural impacts of hydration, showing that water molecules significantly promote intercalation of DMSO into kaolinite due to favorable intercalation energy enabled by effective hydrogen bonding.
Two dimensional (2D) kaolinite nanoclay is an important natural mineral with promising application potential, especially tuned with organic intercalates. However, thus far, the organics-kaolinite guest-host interactions, the atomic scale structures of organic intercalates under confinement, and molecular level mechanisms of hydration are rarely systematically explored using both experimental and computational methodologies. We integrated density functional theory with dispersion scheme (DFT-D) with various experimental methods to investigate the intercalation of dimethyl sulfoxide (DMSO) in kaolinite with and without hydration. The kinetic, thermodynamic, and structural impacts of hydration were highlighted. In short, water molecules significantly promote intercalation of DMSO into kaolinite because of favorable intercalation energy, which is enabled by effective hydrogen bonding at the guest species (DMSO and water)-kaolinite interfaces.

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