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    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

    Journal of Renewable Materials, Vol.8, No.7, pp. 819-932, 2020, DOI:10.32604/jrm.2020.09395

    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… More >

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