Toward modeling clay mineral nanoparticles: The edge surfaces of pyrophyllite and their interaction with water

David M S Martins, Marco Molinari, Mário A. Goncalves, José P. Mirão, Stephen C. Parker

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The basal surfaces of phyllosilicate minerals have been widely studied, whereas the edge surfaces have received little attention. However, in order to simulate complete clay particles at the atomic level, the modeling of edge surfaces becomes crucially important, and such surfaces are likely to be far more active. We used a combination of quantum and potential based techniques to evaluate the structure of the edge surfaces of pyrophyllite and their interaction in an aqueous environment. These include {110}, {100}, {010}, {110}, {130}, and {130}. We found that the CLAYFF force field is an effective model for reproducing the DFT results. Furthermore, the results show that, for this notorious natural hydrophobic clay, all edge surfaces show hydrophilic behavior and that the precise structure of water above these surfaces is in fluenced by both the presence of hydroxyl groups and under-coordinated surface Al atoms; this will impact both geological processes where natural clays are involved and processes where such clays act as primary retention barriers to the dispersion of contaminants. (Figure Presented).

LanguageEnglish
Pages27308-27317
Number of pages10
JournalJournal of Physical Chemistry C
Volume118
Issue number47
Early online date30 Oct 2014
DOIs
Publication statusPublished - 26 Nov 2014
Externally publishedYes

Fingerprint

pyrophyllite
Clay minerals
clays
minerals
Nanoparticles
nanoparticles
Water
water
Clay
interactions
aluminosilicate
Discrete Fourier transforms
Hydroxyl Radical
field theory (physics)
Minerals
contaminants
Impurities
Atoms
clay

Cite this

Martins, David M S ; Molinari, Marco ; Goncalves, Mário A. ; Mirão, José P. ; Parker, Stephen C. / Toward modeling clay mineral nanoparticles : The edge surfaces of pyrophyllite and their interaction with water. In: Journal of Physical Chemistry C. 2014 ; Vol. 118, No. 47. pp. 27308-27317.
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Toward modeling clay mineral nanoparticles : The edge surfaces of pyrophyllite and their interaction with water. / Martins, David M S; Molinari, Marco; Goncalves, Mário A.; Mirão, José P.; Parker, Stephen C.

In: Journal of Physical Chemistry C, Vol. 118, No. 47, 26.11.2014, p. 27308-27317.

Research output: Contribution to journalArticle

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AU - Molinari, Marco

AU - Goncalves, Mário A.

AU - Mirão, José P.

AU - Parker, Stephen C.

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