dc.contributor.author | Guo, Lei | |
dc.contributor.author | Wu, Min | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Chen, Meihang | |
dc.contributor.author | Madkoure, Loutfy H. | |
dc.contributor.editor | Xiao, J | |
dc.contributor.editor | Ke, J | |
dc.contributor.editor | You, Z | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:39:11Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:39:11Z | |
dc.date.issued | 2018 | |
dc.identifier.isbn | 978-0-7354-1711-3 | |
dc.identifier.issn | 0094-243X | |
dc.identifier.uri | https://dx.doi.org/10.1063/1.5048746 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6486 | |
dc.description | International Symposium on Mechanics, Structures and Materials Science (MSMS) -- JUN 09-10, 2018 -- Tianjin, PEOPLES R CHINA | en_US |
dc.description | WOS: 000443997900015 | en_US |
dc.description.abstract | Steel is an important material and has been widely used in today's industrial production. Using organic corrosion inhibitors is an effective means to prevent steel from corrosion. Generally, the molecular structures of inhibitors can have a major impact on their corrosion inhibition efficiency. In this work, the influence of alkyl chain length of three alkyltriazoles on the corrosion inhibition of iron has been investigated by density functional based tight binding (DFTB) approach. Several typical descriptors such as frontier molecular orbital, adsorption energy, density of states have been discussed in detail. Our findings will contribute to the understanding of the inhibition mechanism and the designing of novel corrosion inhibitors. | en_US |
dc.description.sponsorship | National Natural Science Foundation of China [21706195]; Science and Technology Program of Guizhou Province [QKHJC2016-1149]; Guizhou Provincial Department of Education Fundation [QJHKYZ2016-105]; Research Fund for the Doctoral Program of Tongren University [trxyDH1510]; Provincial Key Disciplines of Chemical Engineering and Technology in Guizhou Province [ZDXK2017-8] | en_US |
dc.description.sponsorship | This work was sponsored by the National Natural Science Foundation of China (21706195), the Science and Technology Program of Guizhou Province (QKHJC2016-1149), the Guizhou Provincial Department of Education Fundation (QJHKYZ2016-105), the Research Fund for the Doctoral Program of Tongren University (trxyDH1510), and the Provincial Key Disciplines of Chemical Engineering and Technology in Guizhou Province (ZDXK2017-8). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | AMER INST PHYSICS | en_US |
dc.relation.ispartofseries | AIP Conference Proceedings | |
dc.relation.isversionof | 10.1063/1.5048746 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Steel | en_US |
dc.subject | Corrosion | en_US |
dc.subject | Adsorption | en_US |
dc.subject | Density functional based tight binding (DFTB) | en_US |
dc.title | Influence of the Alkyl Chain Length of Alkyltriazoles on the Corrosion Inhibition of Iron: A DFTB Study | en_US |
dc.type | conferenceObject | en_US |
dc.relation.journal | 2018 INTERNATIONAL SYMPOSIUM ON MECHANICS, STRUCTURES AND MATERIALS SCIENCE (MSMS 2018) | en_US |
dc.contributor.department | [Guo, Lei -- Wu, Min -- Chen, Meihang] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R China -- [Kaya, Savas] Cumhuriyet Univ, Dept Chem, Fac Sci, TR-58140 Sivas, Turkey -- [Madkoure, Loutfy H.] Al Baha Univ, Chem Dept, Fac Sci & Arts, Al Baha 65635, Saudi Arabia | en_US |
dc.contributor.authorID | MADKOUR, Prof. LOUTFY -- 0000-0002-3101-8356 | en_US |
dc.identifier.volume | 1995 | en_US |
dc.relation.publicationcategory | Konferans Öğesi - Uluslararası - Kurum Öğretim Elemanı | en_US |