%0 Journal Article %1 WOS:000636833000095 %A Costa, Stefane N %A Almeida-Neto, Francisco W Q %A Campos, Othon S %A Fonseca, Thiago S %A de Mattos, Marcos C %A Freire, Valder N %A de Mello, Paula Homem %A Marinho, Emmanuel S %A V, Norberto K Monteiro %A Correia, Adriana N %A de Lima-Neto, Pedro %C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS %D 2021 %I ELSEVIER %J JOURNAL OF MOLECULAR LIQUIDS %K Acidic Carbon Carlo; Density Imidazole Monte derivatives; functional inhibitors; medium} steel; theory; {Corrosion %R 10.1016/j.molliq.2021.115330 %T Carbon steel corrosion inhibition in acid medium by imidazole-based molecules: Experimental and molecular modelling approaches %V 326 %X This paper deals with application of imidazole (IMI) and four imidazole derivativemolecules: 4-(imidazole-1-il)phenol (PHEN), 4-(1H-imidazole-1-yl)-phenylmethanol (METH), 2-(1H-imidazol-1-yl)-1-phenylethan-1-one (ETHAN) and 4-(1H-imidazole-1-yl)benzaldehyde (BENZ), towards corrosion inhibition of 1020 carbon steel in acidic medium. From IMI to ETHAN, the corrosion inhibition efficiency more than doubled in gravimetric experiments and increased 85% and 68% in the potentiodynamic polarization and electrochemical impedance assays, respectively. Both gravimetric and electrochemical tests gave the following decreasing order for the corrosion inhibition efficiency: BENZ > ETHAN > METH > PHEN > IMI. Quantum chemical calculations based on density functional theory (DFT) method showed that global hardness of the inhibitor molecules and inhibition efficiency were inversely proportional, which means that a softer molecule (or lower charge/radius ratio considering HSAB theory) leads to higher anticorrosion efficiency. Monte Carlo method (MC) was used to calculate the adsorption energies in a simulated water environment, and Compass force field was selected towards obtaining the solvation energy between inhibitor and metallic surface. The calculated solvation energy showed an inverse correlation between solvation energy and corrosion inhibition, having BENZ molecule lower solvation energy and lower global hardness which explains better anticorrosion efficiency among other IMI-based molecules, which shows the importance of molecule polarity over the corrosion inhibition of carbon steel. (C) 2021 Elsevier B.V. All rights reserved.

@article{WOS:000636833000095, abstract = {This paper deals with application of imidazole (IMI) and four imidazole derivativemolecules: 4-(imidazole-1-il)phenol (PHEN), [4-(1H-imidazole-1-yl)-phenyl]methanol (METH), 2-(1H-imidazol-1-yl)-1-phenylethan-1-one (ETHAN) and 4-(1H-imidazole-1-yl)benzaldehyde (BENZ), towards corrosion inhibition of 1020 carbon steel in acidic medium. From IMI to ETHAN, the corrosion inhibition efficiency more than doubled in gravimetric experiments and increased 85% and 68% in the potentiodynamic polarization and electrochemical impedance assays, respectively. Both gravimetric and electrochemical tests gave the following decreasing order for the corrosion inhibition efficiency: BENZ > ETHAN > METH > PHEN > IMI. Quantum chemical calculations based on density functional theory (DFT) method showed that global hardness of the inhibitor molecules and inhibition efficiency were inversely proportional, which means that a softer molecule (or lower charge/radius ratio considering HSAB theory) leads to higher anticorrosion efficiency. Monte Carlo method (MC) was used to calculate the adsorption energies in a simulated water environment, and Compass force field was selected towards obtaining the solvation energy between inhibitor and metallic surface. The calculated solvation energy showed an inverse correlation between solvation energy and corrosion inhibition, having BENZ molecule lower solvation energy and lower global hardness which explains better anticorrosion efficiency among other IMI-based molecules, which shows the importance of molecule polarity over the corrosion inhibition of carbon steel. (C) 2021 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS}, author = {Costa, Stefane N and Almeida-Neto, Francisco W Q and Campos, Othon S and Fonseca, Thiago S and de Mattos, Marcos C and Freire, Valder N and de Mello, Paula Homem and Marinho, Emmanuel S and V, Norberto K Monteiro and Correia, Adriana N and de Lima-Neto, Pedro}, biburl = {https://www.bibsonomy.org/bibtex/2a664bb6a9e4ad0a3fa8ef4331ddcceaa/ppgfis_ufc_br}, doi = {10.1016/j.molliq.2021.115330}, interhash = {92eb452dd71b2ac8e295f8de610d9586}, intrahash = {a664bb6a9e4ad0a3fa8ef4331ddcceaa}, issn = {0167-7322}, journal = {JOURNAL OF MOLECULAR LIQUIDS}, keywords = {Acidic Carbon Carlo; Density Imidazole Monte derivatives; functional inhibitors; medium} steel; theory; {Corrosion}, publisher = {ELSEVIER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Carbon steel corrosion inhibition in acid medium by imidazole-based molecules: Experimental and molecular modelling approaches}, tppubtype = {article}, volume = 326, year = 2021 }