DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

被引：74

作者：

Oukhrib, Rachid ^{[1
]}

Abdellaoui, Youness ^{[2
]}

Berisha, Avni ^{[3
]}

Abou Oualid, Hicham ^{[4
,5
]}

Halili, Jeton ^{[3
]}

Jusufi, Kaltrina ^{[3
]}

El Had, Mustapha Ait ^{[6
,7
]}

Bourzi, Hassan ^{[1
]}

El Issami, Souad ^{[1
]}

Asmary, Fatmah Ali ^{[8
]}

Parmar, Virinder S. ^{[9
]}

Len, Christophe ^{[10
]}

机构：

[1] Ibn Zohr Univ, Apply Chem Phys Team, Fac Sci, Agadir, Morocco

[2] Autonomous Univ Yucatan, Dept Environm Engn, Fac Engn, Merida, Mexico

[3] Univ Prishtina, Fac Nat & Math Sci, Dept Chem, Pristina 10000, Kosovo

[4] Ibn Zohr Univ, Lab Biotechnol Mat & Environm, Fac Sci, Agadir, Morocco

[5] IRESEN, Green Enenrgy Pk, Ben Guerir, Morocco

[6] Univ Cadi Ayyad, Fac Sci Semlalia, Lab Chim Biomol Subst Nat & React, URAC 16, BP 2390, Marrakech, Morocco

[7] Univ Cadi Ayyad, Fac Sci & Tech Marrakech FSTMG, Lab Chim Bioorgan & Macromol, Marrakech, Morocco

[8] King Saud Univ, Dept Chem, Coll Sci, Riyadh 11451, Saudi Arabia

[9] CUNY, Medgar Evers Coll, Dept Chem & Environm Sci, 1638 Bedford Ave, Brooklyn, NY 11225 USA

[10] PSL Res Univ, Chimie ParisTech, CNRS, Inst Chem Life & Hlth Sci, 11 Rue Pierre & Marie Curie, F-75005 Paris, France

来源：

SCIENTIFIC REPORTS | 2021年 / 11卷 / 01期

关键词：

D O I：

10.1038/s41598-021-82927-5

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Five novel pyrazolylnucleosides have been evaluated theoretically for their corrosion inhibition efficiency on the Cu(111) surface in acidic media. DFT calculations were carried out to exhibit the intrinsic properties such as lowest unoccupied (E-LUMO) and highest occupied (E-HOMO) molecular orbital energies, as well as energy gap (E), chemical hardness (eta), chemical softness (sigma), electronegativity (chi), electrophilicity (omega) and nucleophilicity (epsilon). The theoretical FT-IR spectra were recorded to indicate the presence of the specific bonds in the studied molecules. The surface interactions between the inhibitor molecules and the metal surface were investigated using molecular dynamics simulations and Monte Carlo (MC) simulations. As a result, we have found that the inhibitor pyrazolylnucleosides 5a-e have strong interactions with Cu(111) surface, and therefore have excellent predictive inhibition power against copper corrosion.

引用

页数：18

共 95 条

[1] Galactomannan as a new bio-sourced corrosion inhibitor for iron in acidic media [J].