dc.contributor.author | Guo, Lei | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Obot, Ime Bassey | |
dc.contributor.author | Zheng, Xingwen | |
dc.contributor.author | Qiang, Yujie | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:39:55Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:39:55Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0021-9797 | |
dc.identifier.issn | 1095-7103 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.jcis.2017.07.082 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6603 | |
dc.description | WOS: 000410464300053 | en_US |
dc.description | PubMed ID: 28755643 | en_US |
dc.description.abstract | The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the inhibition performance of three thiourea derivatives (Inhl, Inh2, and Inh3) on carbon steel corrosion. Experimental results have shown that the corrosion rate follows the order: Inh3 > Inh2 > Inhl. Quantum chemical descriptors such as the frontier orbital energies (E-Homo and E-Lumo), the energy gap between E-LUMO and E-Homo (Delta E), dipole moment (mu), and Fukui index have been calculated and discussed. Some significant factors such as solvent, temperature, and coverage have been considered when investigating the adsorption of aforementioned thiourea derivatives on Fe (1 1 0) surface. Our results provide important atomic/molecular insights into the anticorrosive mechanism of inhibitor molecules, which could help in understanding the organic-metal interface and designing more appropriate organic corrosion inhibitors. (C) 2017 Elsevier Inc. All rights reserved. | en_US |
dc.description.sponsorship | Science and Technology Program of Guizhou Province [QKHJC2016-1149]; Sichuan University of Science and Engineering [2016CL06]; Tongren University [trxyDH1510]; Student's Platform for Innovation and Entrepreneurship Training Program [2016106665]; Guizhou Provincial Department of Education Foundation [QJHKYZ2016-105, 2016-009] | en_US |
dc.description.sponsorship | This research was sponsored by the Science and Technology Program of Guizhou Province (QKHJC2016-1149), the Opening Project of Sichuan University of Science and Engineering (2016CL06), the Research Fund for the Doctoral Program of Tongren University (trxyDH1510), the Student's Platform for Innovation and Entrepreneurship Training Program (2016106665), and the Guizhou Provincial Department of Education Foundation (QJHKYZ2016-105, 2016-009). We would like to thank the anonymous referees for valuable criticisms and useful suggestions that helped us to improve the quality of our present and future work. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ACADEMIC PRESS INC ELSEVIER SCIENCE | en_US |
dc.relation.isversionof | 10.1016/j.jcis.2017.07.082 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | DFT | en_US |
dc.subject | Molecular dynamics | en_US |
dc.subject | Corrosion inhibitor | en_US |
dc.subject | Thiourea derivative | en_US |
dc.subject | Carbon steel | en_US |
dc.title | Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF COLLOID AND INTERFACE SCIENCE | en_US |
dc.contributor.department | [Guo, Lei] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R China -- [Kaya, Savas] Cumhuriyet Univ, Dept Chem, Fac Sci, TR-58140 Sivas, Turkey -- [Obot, Ime Bassey] King Fahd Univ Petr & Minerals, Ctr Res Excellence Corros, Dhahran 31261, Saudi Arabia -- [Zheng, Xingwen -- Qiang, Yujie] Mat Corros & Protect Key Lab Sichuan Prov, Zigong 643000, Peoples R China | en_US |
dc.identifier.volume | 506 | en_US |
dc.identifier.endpage | 485 | en_US |
dc.identifier.startpage | 478 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |