Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/29198
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dc.contributor.authorNovell-Leruth, Gerardpt_PT
dc.contributor.authorPérez-Sánchez, Germánpt_PT
dc.contributor.authorGalvão, Tiago L. P.pt_PT
dc.contributor.authorBoiba, Dziyanapt_PT
dc.contributor.authorPoznyak, Syargeipt_PT
dc.contributor.authorCarneiro, Jorgept_PT
dc.contributor.authorTedim, Joãopt_PT
dc.contributor.authorGomes, José R. B.pt_PT
dc.date.accessioned2020-09-11T09:05:53Z-
dc.date.issued2020-
dc.identifier.issn0169-1317pt_PT
dc.identifier.urihttp://hdl.handle.net/10773/29198-
dc.description.abstractThe 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.pt_PT
dc.language.isoengpt_PT
dc.publisherElsevierpt_PT
dc.relationUIDB/50011/2020pt_PT
dc.relationUIDP/50011/2020pt_PT
dc.relationPTDC/QUI-QFI/30256/2017pt_PT
dc.relationPOCI-01-0145-FEDER-030256pt_PT
dc.relationPTDC/QEQ-QFI/4719/2014pt_PT
dc.relationIF/00347/2013pt_PT
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/645662/EUpt_PT
dc.rightsopenAccesspt_PT
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectCorrosion Protectionpt_PT
dc.subjectNanocontainers Intercalationpt_PT
dc.subjectLayered Materialspt_PT
dc.subjectClassical Simulationspt_PT
dc.subjectThermogravimetrypt_PT
dc.titleUnveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxidespt_PT
dc.typearticlept_PT
dc.description.versionpublishedpt_PT
dc.peerreviewedyespt_PT
degois.publication.titleApplied Clay Sciencept_PT
dc.date.embargo2021-12-
dc.identifier.doi10.1016/j.clay.2020.105842pt_PT
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