密度功能理论研究新可能的生物基双胞胎腐蚀抑制剂的密度功能理论研究来源于脂肪化物衍生物的脂肪化物衍生物
Almila Hassan1, Mohd Sofi Numin1, Khairulazhar Jumbri1
1Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, Seri Iskandar, Perak 32610, Malaysia.
ACS omega
|July 10, 2023
概括
来自脂肪化物衍生物的新生物基腐蚀抑制剂显示出高效率. 量子化学计算显示,它们的电子特性增强了金属钢的保护,特别是长链和芳香环.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 计算化学的计算化学
背景情况:
- 金属钢的腐蚀是一个重要的工业问题.
- 开发有效和可持续的腐蚀抑制剂至关重要.
- 生物基抑制剂为传统方法提供了一个有希望的替代品.
研究的目的:
- 为了分析由脂肪化衍生物衍生的新型生物基腐蚀抑制剂.
- 通过量子化学计算,研究它们的化学反应性和抑制效率.
- 为了将电子性能与腐蚀抑制性能相关联.
主要方法:
- 用密度函数理论 (DFT) 进行量子化学计算.
- 计算带隙能量 (HOMO-LUMO) 来评估电子属性.
- 研究了各种替代剂和结构修改的影响.
主要成果:
- 脂肪化物表现出基于电子性质的显著腐蚀抑制.
- 带隙能量在5.20到7.61 eV之间,随着替代品的使用而下降.
- 带有长链的二二二酸显示了最低的能量差异 (4.40 eV) 和最高的效率.
- 增加碳链长度和芳香环的存在增强了抑制.
- 基组的增加和碳基组的减少与更好的性能相关.
结论:
- 脂肪化物衍生物显示出作为有效的生物基腐蚀抑制剂的巨大潜力.
- 电子特性,特别是带隙能量,是抑制效率的关键指标.
- 结构修改,包括基链和芳香环,可以优化抑制剂的性能.
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