dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Guo, Lei | |
dc.contributor.author | Kaya, Cemal | |
dc.contributor.author | Tuzun, Burak | |
dc.contributor.author | Obot, I. B. | |
dc.contributor.author | Touir, Rachid | |
dc.contributor.author | Islam, Nazmul | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:45:04Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:45:04Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1876-1070 | |
dc.identifier.issn | 1876-1089 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.jtice.2016.05.034 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7247 | |
dc.description | WOS: 000380624500053 | en_US |
dc.description.abstract | The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine 4 yl) 2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-4-nitrobenzenesulfonamide (FMPPNBS), (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-3-methoxybenzenesulfonamide (FMPPMBS) on the corrosion of iron were investigated by performing quantum chemical calculations and molecular dynamics simulations. Global reactivity parameters such as E-HOMO, E-LUMO, HOMO-LUMO energy gap (Delta E), chemical hardness, softness, electronegativity, proton affinity, electrophilicity and nucleophilicity have been calculated and discussed. The adsorption behaviors of these piperidine derivatives on Fe(110), Fe(100) and Fe(111) surfaces were investigated using molecular dynamics simulation. The binding energies on metal surface of studied compounds followed the order: FMPPDBS > FMPPMBS> FMPPNBS and this ranking obtained is consistent with the experimental data. (C) 2016 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.jtice.2016.05.034 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Corrosion inhibition | en_US |
dc.subject | Iron | en_US |
dc.subject | Piperidine derivatives | en_US |
dc.subject | Quantum chemical calculations | en_US |
dc.subject | Molecular dynamic simulation | en_US |
dc.title | Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS | en_US |
dc.contributor.department | [Kaya, Savas -- Kaya, Cemal -- Tuzun, Burak] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Guo, Lei] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R China -- [Obot, I. B.] King Fahd Univ Petr & Minerals, Ctr Res Excellence Corros, Res Inst, Dhahran 31261, Saudi Arabia -- [Touir, Rachid] Ibn Tofail Univ, Fac Sci, Lab Mat Electrochem & Environm, PB 133-14050, Kenitra, Morocco -- [Islam, Nazmul] Techno Global Balurghat, Dept Basic Sci & Humanities Chem, Theoret & Computat Chem Res Lab, Balurghat 733103, India | en_US |
dc.contributor.authorID | Guo, Lei -- 0000-0001-7849-9583 | en_US |
dc.identifier.volume | 65 | en_US |
dc.identifier.endpage | 529 | en_US |
dc.identifier.startpage | 522 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |