Vol.8, No.7, 2020, pp.819-932, doi:10.32604/jrm.2020.09395
OPEN ACCESS
ARTICLE
Theoretical Insights into the Inhibition Performance of Three Neonicotine Derivatives as Novel Type of Inhibitors on Carbon Steel
  • Yun Wang1, Zhen Wang2, Lei Zhang1,*, Minxu Lu1
1 University of Science and Technology Beijing, Beijing, 100083, China
2 Nanjing University of Aeronautics and Astronautics, Nanjing, 211106, China
* Corresponding Author: Lei Zhang. Email: zhanglei@ustb.edu.cn
(This article belongs to this Special Issue: Green Coating and Film for Degeneration Protection)
Received 10 December 2019; Accepted 18 February 2020; Issue published 01 June 2020
Abstract
The adsorption process of new nicotinic derivatives on Fe (110) surface and diffusion of corrosive particles in inhibition film were studied by quantum chemistry and molecular dynamics simulation, and inhibition mechanism of inhibitor was discussed. The results indicated that the main active sites of three inhibitors are located in N atoms on the five membered ring. The inhibitor YM-1 has the strongest activity of electrophilic reaction, and the adsorption process of inhibitor molecules is polycentric chemisorption. The adsorption energy for inhibitors followed the order of YM-1 > YM-2 > YM-3. The adsorption film YM-1 more effectively impedes the diffusion and migration of the corrosive particles, and also has the best inhibitory effect on Cl- . In addition, the bond energy of chemical bond formed between inhibitor and Fe atom increases as the increase of temperature. The interaction between corrosive particles and inhibitors is dominated by Van der Waals force.
Keywords
Molecular dynamics; bond energy; adsorption; FFV; nucleophilic ability
Cite This Article
Wang, Y., Wang, Z., Zhang, L., Lu, M. (2020). Theoretical Insights into the Inhibition Performance of Three Neonicotine Derivatives as Novel Type of Inhibitors on Carbon Steel. Journal of Renewable Materials, 8(7), 819–932.