Journal
APPLIED CLAY SCIENCE
Volume 198, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.clay.2020.105842
Keywords
Corrosion protection; Nanocontainers intercalation; Layered materials; Classical simulations; Thermogravimetry; Diffraction
Funding
- Fundacao para a Ciencia e a Tecnologia (FCT/MEC) [UIDB/50011/2020, UIDP/50011/2020]
- FEDER under the PT2020 Partnership Agreement
- Promover a Producao Cientifica e Desenvolvimento Tecnologico e a Constituicao de Redes Tematicas [PTDC/QUI-QFI/30256/2017, POCI-01-0145-FEDER-030256, P2020-PTDC/QEQ-QFI/4719/2014]
- FEDER funds through COMPETE 2020, Programa Operacional Competitividade e Internacionalizacao (POCI)
- FCT [IF/00347/2013]
- European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant [645662]
- Fundação para a Ciência e a Tecnologia [PTDC/QUI-QFI/30256/2017] Funding Source: FCT
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The structure and composition of a zinc-aluminum layered double hydroxide (Zn2AlLDH) 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 similar to 4.5 water molecules per intercalated organic species, which is higher than the ratio of similar to 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.
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