Intercalation of dodecylamine into kaolinite and its layering structure investigated by molecular dynamics simulation

Zhang, Shuai, Liu, Qinfu, Cheng, Hongfei, Li, Xiaoguang, Zeng, Fangui, & Frost, Ray L. (2014) Intercalation of dodecylamine into kaolinite and its layering structure investigated by molecular dynamics simulation. Journal of Colloid and Interface Science, 430, pp. 345-350.

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Dodecylamine was successfully intercalated into the layer space of kaolinite by utilizing the methanol treated kaolinite–dimethyl sulfoxide (DMSO) intercalation complex as an intermediate. The basal spacing of kaolinite, measured by X-ray diffraction (XRD), increased from 0.72 nm to 4.29 nm after the intercalation of dodecylamine. Also, the significant variation observed in the Fourier Transform Infrared Spectroscopy (FTIR) spectra of kaolinite when intercalated with dodecylamine verified the feasibility of intercalation of dodecylamine into kaolinite. Isothermal-isobaric (NPT) molecular dynamics simulation with the use of Dreiding force field was performed to probe into the layering behavior and structure of nanoconfined dodecylamine in the kaolinite gallery. The concentration profiles of the nitrogen atom, methyl group and methylene group of intercalated dodecylamine molecules in the direction perpendicular to the kaolinite basal surface indicated that the alkyl chains within the interlayer space of kaolinite exhibited an obvious layering structure. However, the unified bilayer, pseudo-trilayer, or paraffin-type arrangements of alkyl chains deduced based on their chain length combined with the measured basal spacing of organoclays were not found in this study. The alkyl chains aggregated to a mixture of ordered paraffin-type-like structure and disordered gauche conformation in the middle interlayer space of kaolinite, and some alkyl chains arranged in two bilayer structures, in which one was close to the silica tetrahedron surface, and the other was close to the alumina octahedron surface with their alkyl chains parallel to the kaolinite basal surface.

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ID Code: 73139
Item Type: Journal Article
Refereed: Yes
Keywords: Kaolinite, Intercalation, Dodecylamine, Molecular dynamics simulation, Layering structure
DOI: 10.1016/j.jcis.2014.05.059
ISSN: 0021-9797
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > PHYSICAL CHEMISTRY (INCL. STRUCTURAL) (030600) > Structural Chemistry and Spectroscopy (030606)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 Elsevier Inc.
Copyright Statement: This is the author’s version of a work that was accepted for publication in Journal of Colloid and Interface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Colloid and Interface Science, [VOL 430, (2014)] DOI: 10.1016/j.jcis.2014.05.059
Deposited On: 30 Jun 2014 23:48
Last Modified: 03 Oct 2016 05:32

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