Abstract：
BACKGROUND: The corrosion of mild steel is a significant issue in various industries, prompting the need for effective corrosion inhibitors. This study focuses on understanding the corrosion inhibition properties of organic compounds derived from isoxazole, namely series Iso(a), Iso(b), Iso(c), Iso(d), Iso(e), Iso(f), Iso(g), and Iso(h), which could have implications for materials science and industrial applications. By investigating the influence of different substitutions on these compounds, valuable insights can be gained into designing better corrosion inhibitors for practical use.
METHODS: Theoretical studies were conducted using density functional theory (DFT) with the B3LYP functional and the 6-31G (d,p) basis set. These calculations enabled the evaluation of various parameters including frontier orbital energies (EHOMO, ELUMO), energy gap (∆E), electronegativity (χ), absolute hardness (η), softness (σ), fraction of transferred electrons (∆N), as well as local properties such as natural atomic populations and Fukui indices. Additionally, molecular dynamics simulations were performed to study the adsorption behavior of the inhibitors on the surface of Fe (110). The simulations were conducted using Materials Studio version 8.0 software package using COMPASS force field to understand the impact of different functional groups on the inhibitors before and after adsorption on the iron surface.
METHODS: Theoretical studies were conducted using density functional theory (DFT) with the B3LYP functional and the 6-31G (d,p) basis set. These calculations enabled the evaluation of various parameters including frontier orbital energies (EHOMO, ELUMO), energy gap (∆E), electronegativity (χ), absolute hardness (η), softness (σ), fraction of transferred electrons (∆N), as well as local properties such as natural atomic populations and Fukui indices. Additionally, molecular dynamics simulations were performed to study the adsorption behavior of the inhibitors on the surface of Fe (110). The simulations were conducted using Materials Studio version 8.0 software package using COMPASS force field to understand the impact of different functional groups on the inhibitors before and after adsorption on the iron surface.
摘要：
背景：低碳钢的腐蚀是各个行业的重要问题，促使需要有效的腐蚀抑制剂。这项研究的重点是了解从异恶唑衍生的有机化合物的缓蚀性能，即Iso(A)系列，Iso(b),Iso(c),Iso(d),Iso(e),Iso(f),Iso(g),和Iso（h），这可能对材料科学和工业应用产生影响。通过研究不同取代对这些化合物的影响，有价值的见解可以获得设计更好的腐蚀抑制剂的实际使用。
方法：使用密度泛函理论（DFT）与B3LYP官能团和6-31G（d，P)基础设置。这些计算使得能够评估各种参数，包括前沿轨道能量(EHOMO，ELUMO),能隙(ΔE)，电负性(χ)，绝对硬度(η)，柔软度(σ)，转移电子的分数(ΔN)，以及天然原子种群和福井指数等当地属性。此外,分子动力学模拟研究了抑制剂在Fe(110)表面的吸附行为。使用MaterialsStudio8.0版软件包使用COMPASS力场进行模拟，以了解不同官能团在铁表面吸附前后对抑制剂的影响。
方法：使用密度泛函理论（DFT）与B3LYP官能团和6-31G（d，P)基础设置。这些计算使得能够评估各种参数，包括前沿轨道能量(EHOMO，ELUMO),能隙(ΔE)，电负性(χ)，绝对硬度(η)，柔软度(σ)，转移电子的分数(ΔN)，以及天然原子种群和福井指数等当地属性。此外,分子动力学模拟研究了抑制剂在Fe(110)表面的吸附行为。使用MaterialsStudio8.0版软件包使用COMPASS力场进行模拟，以了解不同官能团在铁表面吸附前后对抑制剂的影响。
