ArticleApplied clay science2018
Mechanism Responsible for Intercalation of Dimethyl Sulfoxide in Kaolinite: Molecular Dynamics Simulations.
Article in Applied clay science, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 43 citations in OpenAlex.
- Green clay engineering via dimethyl sulfoxide, dimethylformamide, and urea-assisted exfoliation of serpentinite for efficient azithromycin adsorption as emerging pharmaceutical pollutant.Scientific reports · 2025Article
- Microstructural Evolution and Damage Mechanism of Water-Immersed Coal Based on Physicochemical Effects of Inorganic Minerals.Materials (Basel, Switzerland) · 2024Article
- Adsorption of CoMaterials (Basel, Switzerland) · 2024Article
- Recent Advances in Kaolinite Nanoclay as Drug Carrier for Bioapplications: A Review.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2023Review
- The Role of Surface Chemistry in the Orientational Behavior of Water at an Interface.The journal of physical chemistry. B · 2022Article
- In vitro modeling of dendritic atrophy in Rett syndrome: determinants for phenotypic drug screening in neurodevelopmental disorders.Scientific reports · 2020Article
- Enhanced interlayer trapping of Pb(II) ions within kaolinite layers: intercalation, characterization, and sorption studies.Environmental science and pollution research international · 2020Article
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Authors and funding
6 authors at 3 institutions in 2 countries.
Funding
Abstract
Intercalation is the promising strategy to expand the interlayer region of kaolinite for their further applications. Herein, the adaptive biasing force (ABF) accelerated molecular dynamics simulations were performed to calculate the free energies involved in the kaolinite intercalation by dimethyl sulfoxide (DMSO). Additionally, the classical all atom molecular dynamics simulations were carried out to calculate the interfacial interactions between kaolinite interlayer surfaces and DMSO with the aim at exploring the underlying force that drives the DMSO to enter the interlayer space. The results showed that the favorable interaction of DMSO with both kaolinite interlayer octahedral surface and tetrahedral surface can help in introducing DMSO enter kaolinite interlayer. The hydroxyl groups on octahedral surface functioned as H-donors attracting the S=O groups of DMSO through hydrogen bonding interaction. The tetrahedral surface featuring hydrophobic property attracted the methyl groups of DMSO through hydrophobic interaction. The results provided a detailed picture of the energetics and interlayer structure of kaolinite-DMSO intercalate.
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