• Türkçe
    • English
  • English 
    • Türkçe
    • English
  • Login
View Item 
  •   Open Access Home
  • Rektörlüğe Bağlı Bölümler
  • Araştırma Çıktıları
  • Öksüz Yayınlar Koleksiyonu - WoS
  • View Item
  •   Open Access Home
  • Rektörlüğe Bağlı Bölümler
  • Araştırma Çıktıları
  • Öksüz Yayınlar Koleksiyonu - WoS
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches

Date

2016

Author

Obot, I. B.
Kaya, Savas
Kaya, Cemal
Tuzun, Burak

Metadata

Show full item record

Abstract

Density functional theory (DFT) calculations and atomistic Monte Carlo simulations were performed on hexahydro-1,3,5-triphenyl-s-triazine (Inh1), hexahydro-1,3,5-p-tolyl-s-triazine (Inh2), hexahydro-1,3,5-p-methoxyphenyl-s-triazine (Inh3), hexahydro-1,3,5-p-aminophenyl-s-triazine (Inh4), hexahydro-1,3,5-p-nitrophenyl-s-triazine (Inh5) molecules in order to study their reactivity and adsorption behaviour towards steel corrosion. DFT results indicate that the active sites of the molecules were mainly located on the N atoms of the triazine ring and on the aromatic rings containing substituted polar groups. Monte Carlo simulations were applied to search for the most stable configuration for the adsorption of the inhibitor molecules on Fe(110) surface both in vacuum and in aqueous solution. The investigated molecules exhibited strong interactions with iron surface. In aqueous solution all the investigated molecules displaced water molecules and were strongly attracted to the Fe surface as evident in their large negative adsorption energies compared to that in vacuum. The DFT reactivity indicators as well as the adsorption strength from the outputs of Monte Carlo simulations of the studied molecules on Fe(110) surface in vacuum and in the presence of water follow the trend: Inh4 > Inh3 > Inh2 > Inh1 > Inh5. The theoretical data obtained are in good agreement with the experimental inhibition efficiency results earlier reported.

Source

RESEARCH ON CHEMICAL INTERMEDIATES

Volume

42

Issue

5

URI

https://dx.doi.org/10.1007/s11164-015-2339-0
https://hdl.handle.net/20.500.12418/7370

Collections

  • Makale Koleksiyonu [5200]
  • Makale Koleksiyonu [5745]
  • Öksüz Yayınlar Koleksiyonu - WoS [6175]



DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 




Open Access Policy
About Open Access
User Guide
Contact

DSpace@Cumhuriyet

by OpenAIRE
Advanced Search

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypeDepartmentPublisherCategoryLanguageAccess TypeThis CollectionBy Issue DateAuthorsTitlesSubjectsTypeDepartmentPublisherCategoryLanguageAccess Type

My Account

LoginRegister

DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 


|| Sivas Cumhuriyet University || Library || Open Access Policy || About Open Access || User Guide || OAI-PMH ||

Kütüphane ve Dokümantasyon Daire Başkanlığı, Sivas, Turkey
If you find any errors in content, please contact: acikerisim-yardim@cumhuriyet.edu.tr

Creative Commons License
DSpace@Cumhuriyet by Sivas Cumhuriyet University Institutional Repository is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 Unported License..

Sivas Cumhuriyet University is a member of the following institutions.


DSpace 6.3

tarafından İdeal DSpace hizmetleri çerçevesinde özelleştirilerek kurulmuştur.