authors |
Gerard Novell-Leruth, Germán Pérez-Sánchez, Tiago L.P. Galvão, Dziyana Boib, Sergey Poznyak, Jorge Carneiro, João Tedim, José R.B. Gomes |
nationality |
International |
journal |
Applied Clay Science |
abstract |
The structure and composition of a zinc‑aluminum layered double hydroxide (Zn2Al LDH) with the intercalated
2-mercaptobenzothiazole corrosion inhibitor (a.k.a. benzo[d]thiazole-2-thiol) are interpreted by means of atomistic
molecular dynamics (MD) simulations. The results concerning the proportion of intercalated 2-mercaptobenzothiazole
and water species in the Zn2Al LDH interlayer were correlated with experimental X-ray diffraction
(XRD) and thermogravimetric analysis (TGA) data of samples obtained at pH 8.5, 10 and 11.5. While the
sample synthesized at the lowest pH is almost free of contaminants, the sample obtained at the highest pH is
contaminated by a small fraction of a material with intercalated OH−. The comparison of the calculated and
XRD interlayer distances suggests that the most stable structure has a ratio of ~4.5 water molecules per intercalated
organic species, which is higher than the ratio of ~2 typically reported in the literature. The distribution
of molecules in the LDH interlayer consists of a layer of water near the hydroxides, a second layer
grown over the first layer, with the 2-mercaptobenzothiazole species adopting conformations with the sulfur of
the thioamide group facing the hydroxide/water layers and the 6-member ring oriented towards the middle of
the interlayer. Different structural analyses were done to explain the equilibria between the different species in
the interlayer space, and their molecular interactions with the LDH metal hydroxide layers. |
publisher |
Elservier |
year published |
2020 |
volume |
198 |
beginning page |
105842 |
digital object identifier (doi) |
10.1016/j.clay.2020.105842 |
unique article identifier |
000598133800002
|
link |
https://www.sciencedirect.com/science/article/pii/S0169131720304075?via%3Dihub
|
ciceco authors
impact metrics
journal analysis (jcr 2019):
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journal impact factor |
4.605 |
5 year journal impact factor |
4.549 |
category normalized journal impact factor percentile |
78.885 |
dimensions (citation analysis):
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altmetrics (social interaction):
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