Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations

Shuai Zhang, Qinfu Liu, Hongfei Cheng, Feng Gao, Cun Liu, Brian J. Teppen

Research output: Research - peer-reviewArticle

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[dbnd]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.

LanguageEnglish (US)
Pages46-53
Number of pages8
JournalApplied Clay Science
Volume151
DOIs
StatePublished - Jan 1 2018

Profile

Kaolin
Intercalation
Dimethyl Sulfoxide
Molecular dynamics
Computer simulation
kaolinite
simulation
energetics
hydrogen
energy
Hydroxyl Radical
Free energy
Hydrogen bonds
Atoms

Keywords

  • DMSO
  • Intercalation
  • Kaolinite
  • Molecular dynamics simulations

ASJC Scopus subject areas

  • Geology
  • Geochemistry and Petrology

Cite this

Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite : Molecular dynamics simulations. / Zhang, Shuai; Liu, Qinfu; Cheng, Hongfei; Gao, Feng; Liu, Cun; Teppen, Brian J.

In: Applied Clay Science, Vol. 151, 01.01.2018, p. 46-53.

Research output: Research - peer-reviewArticle

Zhang, Shuai ; Liu, Qinfu ; Cheng, Hongfei ; Gao, Feng ; Liu, Cun ; Teppen, Brian J./ Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite : Molecular dynamics simulations. In: Applied Clay Science. 2018 ; Vol. 151. pp. 46-53
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AB - 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[dbnd]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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