@Article{jrm.2020.09395,
AUTHOR = {Yun Wang, Zhen Wang, Lei Zhang, Minxu Lu},
TITLE = {Theoretical Insights into the Inhibition Performance of Three Neonicotine Derivatives as Novel Type of Inhibitors on Carbon Steel},
JOURNAL = {Journal of Renewable Materials},
VOLUME = {8},
YEAR = {2020},
NUMBER = {7},
PAGES = {819--932},
URL = {http://www.techscience.com/jrm/v8n7/39323},
ISSN = {2164-6341},
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.},
DOI = {10.32604/jrm.2020.09395}
}