dc.contributor.author | Guo, Lei | |
dc.contributor.author | Safi, Zaki S. | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Shi, Wei | |
dc.contributor.author | Tuzun, Burak | |
dc.contributor.author | Altunay, Nail | |
dc.contributor.author | Kaya, Cemal | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:38:10Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:38:10Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 2296-2646 | |
dc.identifier.uri | https://dx.doi.org/10.3389/fchem.2018.00155 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6280 | |
dc.description | WOS: 000431478700002 | en_US |
dc.description | PubMed ID: 29868558 | en_US |
dc.description.abstract | It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of several theoretical approaches. In the section including DFT calculations, several global reactivity descriptors such as E-HOMO, E-LUMO, ionization energy (I), electron affinity (A), HOMO-LUMO energy gap (Delta E), chemical hardness (eta), softness (sigma), as well as local reactivity descriptors like Fukui indices, local softness, and local electrophilicity were considered and discussed. The adsorption behaviors of considered thiophene derivatives on Fe(110) surface were investigated using molecular dynamics simulation approach. To determine the most active corrosion inhibitor among studied thiophene derivatives, we used the principle component analysis (PCA) and agglomerative hierarchical cluster analysis (AHCA). Accordingly, all data obtained using various theoretical calculation techniques are consistent with experiments. | en_US |
dc.description.sponsorship | National Natural Science Foundation of China [21706195]; Cumhuriyet University Scientific Research Project Commission [F495]; Guizhou Province Science Fund for Excellent Young Scholars [QKHTC2017-5604]; Science and Technology Program of Guizhou Province [QKHJC2016-1149]; Provincial Key Disciplines of Chemical Engineering and Technology in Guizhou Province [ZDXK2017-8]; Guizhou Provincial Department of Education Foundation [QJHKYZ2016-105] | en_US |
dc.description.sponsorship | This work was financially supported by the National Natural Science Foundation of China (21706195), the Cumhuriyet University Scientific Research Project Commission as a research project with F495 code, the Guizhou Province Science Fund for Excellent Young Scholars (QKHTC2017-5604), the Science and Technology Program of Guizhou Province (QKHJC2016-1149), the Provincial Key Disciplines of Chemical Engineering and Technology in Guizhou Province (ZDXK2017-8), and the Guizhou Provincial Department of Education Foundation (QJHKYZ2016-105). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | FRONTIERS MEDIA SA | en_US |
dc.relation.isversionof | 10.3389/fchem.2018.00155 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | corrosion inhibition | en_US |
dc.subject | molecular dynamics simulation | en_US |
dc.subject | DFT | en_US |
dc.subject | adsorption | en_US |
dc.subject | principle component analysis | en_US |
dc.title | Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study | en_US |
dc.type | article | en_US |
dc.relation.journal | FRONTIERS IN CHEMISTRY | en_US |
dc.contributor.department | [Guo, Lei -- Shi, Wei] Tongren Univ, Sch Mat & Chem Engn, Tongren, Peoples R China -- [Safi, Zaki S.] Al Azhar Univ Gaza, Fac Sci, Chem Dept, Gaza City, Palestine -- [Kaya, Savas -- Tuzun, Burak -- Altunay, Nail -- Kaya, Cemal] Cumhuriyet Univ, Fac Sci, Dept Chem, Sivas, Turkey | en_US |
dc.identifier.volume | 6 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |