Theoretical Simulation of the Corrosion-inhibition Potentials of Triterpenoids on Aluminium Metal Surface

IF 0.4 Q4 CHEMISTRY, MULTIDISCIPLINARY Jordan Journal of Chemistry Pub Date : 2022-09-01 DOI:10.47014/17.2.1
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Abstract

The mechanism of the corrosion-inhibition action of three selected triterpenoid compounds including α-amyrin, β-amyrin and Lupeol on Al(110) surface was studied using computational methods including molecular dynamic simulations and quantum chemical calculations. The relative corrosion-inhibition performance of the studied compounds was investigated. Quantum chemical parameters including fraction of electron transfer (ΔN) from the inhibitor molecule to the Al(110) surface, energy gap (ΔE), energy of the lowest unoccupied molecular orbital (ELUMO), energy of the highest occupied molecular orbital (EHOMO), global electrophilicity index (ω), global softness (σ), electronegativity (χ) and global hardness (η) were all computed. The local reactivity-indicating sites for electrophilic and nucleophilic attack were analyzed using Fukui indices, while molecular dynamic simulation was used to study their adsorption behavior on the surface of Al(110). Based on the interactions, the adsorption energy (Eads) values obtained, –49.533 kcal/mol for α-amyrin, –48.284 kcal/mol for β-amyrin and –37.654 kcal/mol for lupeol, are all negative with correspondingly low magnitudes (less than –100 kcal/mol). This shows weak and unstable adsorption structures and relatively low corrosion inhibition, suggesting a physical adsorption mechanism with the trend: α-amyrin > β-amyrin > lupeol.
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三萜在铝表面缓蚀电位的理论模拟
采用分子动力学模拟和量子化学计算等计算方法,研究了三种三萜类化合物α-淀粉酶、β-淀粉酶和木犀草素对Al(110)表面的缓蚀作用机理。研究了所研究化合物的相对缓蚀性能。计算了从抑制剂分子到Al(110)表面的电子转移分数(ΔN)、能隙(ΔE)、最低未占据分子轨道能量(ELUMO)、最高占据分子轨道的能量(EHOMO)、全局亲电指数(ω)、全局柔软度(σ)、电负性(χ)和全局硬度(η)等量子化学参数。用Fukui指数分析了亲电和亲核攻击的局部反应性指示位点,并用分子动力学模拟研究了它们在Al(110)表面的吸附行为。根据相互作用,获得的吸附能(Eads)值,α-淀粉样蛋白为-49.533 kcal/mol,β-淀粉样肽为-48.284 kcal/mol和羽扇豆醇为-37.654 kcal/mol均为负值,相应的值较低(小于-100 kcal/mol)。这显示出弱而不稳定的吸附结构和相对较低的缓蚀性,表明其物理吸附机制具有以下趋势:α-淀粉>β-淀粉>羽扇豆醇。
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Jordan Journal of Chemistry
Jordan Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
0.50
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0.00%
发文量
7
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