Understanding the corrosion inhibition of mild steel by selected green compounds using chemical quantum based assessments and molecular dynamics simulations

被引:61
作者
Sulaiman, Kazeem O. [1 ]
Onawole, Abdulmujeeb T. [2 ]
Faye, Omar [3 ]
Shuaib, Damola T. [4 ]
机构
[1] Univ Saskatchewan, Dept Chem, 110 Sci Pl, Saskatoon, SK S7N 5C9, Canada
[2] KFUPM, Dept Chem, Dhahran 31261, Saudi Arabia
[3] Univ Saskatchewan, Coll Engn, Dept Mech Engn, 57 Campus Dr, Saskatoon, SK S7N 5A9, Canada
[4] IIT, Dept Chem, Chicago, IL 60616 USA
关键词
Adsorption; Citrulline; Corrosion inhibition; Density functional theory; Green compounds; Mild steel; Molecular dynamics simulations; MONTE-CARLO; DERIVATIVES; DFT; ALUMINUM; EXTRACT; SURFACE; PERFORMANCE; CITRULLINE; PRODUCTS; NITROGEN;
D O I
10.1016/j.molliq.2019.01.136
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Both quantum chemical calculations and molecular dynamics simulations enabled better understanding of mild steel corrosion inhibitions by citrulline (CE), quercetin (QN), and bonducellin (BN) as green compounds, at molecular level. The theoretical study gave insights to the active sites, chemical reactivity and possible interaction mechanism between the inhibitor compounds and mild steel surface. The compounds showed sufficient nucleophilicity in sulfuric acid medium to indicate their low propensity to accept electron from mild steel, to affirm their corrosion inhibition effects. Based on the obtained theoretical parameters, these compounds could be ranked in the order of QN > BN > CE for their degrees of inhibition efficiencies. These compounds bound onto iron surface spontaneously with binding energies of 570.95 kcal/mol, 563.96 kcal/mol, and 539.23 kcal/mol for QN, BN, and CE respectively. (C) 2019 Elsevier B.V. All rights reserved.
引用
收藏
页码:342 / 350
页数:9
相关论文
共 65 条
[1]  
Afia L., 2016, Der Pharm. Chem., V8, P166
[2]   Computational study of some thiophene derivatives as aluminium corrosion inhibitors [J].
Allal, Hamza ;
Belhocine, Youghourta ;
Zouaoui, Emna .
JOURNAL OF MOLECULAR LIQUIDS, 2018, 265 :668-678
[3]   On the Polymorphism of L-Citrulline: Crystal Structure and Characterization of the Orthorhombic δ Form [J].
Allouchi, Hassan ;
Nicolai, Beatrice ;
Barrio, Maria ;
Ceolin, Rene ;
Mahe, Nathalie ;
Tamarit, Josep-Lluis ;
Do, Bernard ;
Rietveld, Ivo B. .
CRYSTAL GROWTH & DESIGN, 2014, 14 (03) :1279-1286
[4]  
[Anonymous], ELECT PROP SOLIDS
[5]  
[Anonymous], 2011, Zastita Mater
[6]  
[Anonymous], 1976, CHEM BONDS BONDS ENE
[7]   Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles [J].
Arya, A ;
Carter, EA .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (19) :8982-8996
[8]   Utilizing Lemon Balm extract as an effective green corrosion inhibitor for mild steel in 1M HCl solution: A detailed experimental, molecular dynamics, Monte Carlo and quantum mechanics study [J].
Asadi, Najmeh ;
Ramezanzadeh, Mohammad ;
Bahlakeh, Ghasem ;
Ramezanzadeh, Bahram .
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 2019, 95 :252-272
[9]   Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes [J].
Belghiti, M. E. ;
Echihi, S. ;
Mahsoune, A. ;
Karzazi, Y. ;
Aboulmouhajir, A. ;
Dafali, A. ;
Bahadur, I. .
JOURNAL OF MOLECULAR LIQUIDS, 2018, 261 :62-75
[10]   Molecular modeling of energetic materials: The parameterization and validation of nitrate esters in the COMPASS force field [J].
Bunte, SW ;
Sun, H .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (11) :2477-2489