dc.contributor.author | Obot, I. B. | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Kaya, Cemal | |
dc.contributor.author | Tuzun, Burak | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:45:24Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:45:24Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1386-9477 | |
dc.identifier.issn | 1873-1759 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.physe.2016.01.024 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7326 | |
dc.description | WOS: 000371337300013 | en_US |
dc.description.abstract | DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide (BDTC), 4-(4-bromophenyl)-N'-(4-hydroxybenzylidene)thiazole-2-carbohydrazide (BHTC) recently studied as corrosion inhibitor for steel in acid medium. Electronic parameters relevant to their inhibition activity such as E-HOMO, E-LUMO, Energy gap (Delta E), hardness (eta), softness (sigma), the absolute electronegativity (chi), proton affinity (PA) and nucleophilicity (omega) etc., were computed and discussed. Monte Carlo simulations were applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface. The theoretical data obtained are in most cases in agreement with experimental results. (C) 2016 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Center of Research Excellence in Corrosion (CORE-C), at King Fand University of Petroleum & Minerals (KFUPM) Saudi Arabia; Department of Chemistry, Faculty of Science, Cumhuriyet University, Turkey | en_US |
dc.description.sponsorship | The authors would like to acknowledge the support and fruitful collaboration between the Center of Research Excellence in Corrosion (CORE-C), at King Fand University of Petroleum & Minerals (KFUPM) Saudi Arabia and the Department of Chemistry, Faculty of Science, Cumhuriyet University, Turkey. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.physe.2016.01.024 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Alloy | en_US |
dc.subject | Modeling studies | en_US |
dc.subject | Acid inhibition | en_US |
dc.subject | Monte Carlo simulations | en_US |
dc.title | Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion | en_US |
dc.type | article | en_US |
dc.relation.journal | PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | en_US |
dc.contributor.department | [Obot, I. B.] King Fahd Univ Petr & Minerals, Res Inst, Ctr Res Excellence Corros, Dhahran 31261, Saudi Arabia -- [Kaya, Savas -- Kaya, Cemal -- Tuzun, Burak] Cumhuriyet Univ, Dept Chem, Fac Sci, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 80 | en_US |
dc.identifier.endpage | 90 | en_US |
dc.identifier.startpage | 82 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |