优化,分子动力学和量子参数模拟的生树根作为绿色腐蚀抑制剂
Olajire Samson Olanrele1, Joseph Femi-Dagunro1, Edwin Andrew Ofudje1
1Department of Chemical Sciences, Mountain Top University, Ogun State, Nigeria.
Heliyon
|September 27, 2024
概括
生根提取物 (GRE) 有效地抑制在酸性溶液中的温和钢铁腐蚀. 这种环保的抑制剂在度上显示出更高的效率,为金属保护提供了一个有前途的解决方案.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 绿色化学 绿色化学
背景情况:
- 软钢在酸性环境中的腐蚀带来了重大的经济和安全挑战.
- 开发环保的腐蚀抑制剂对于可持续的工业实践至关重要.
- 自然提取物为危险的合成抑制剂提供了可行的替代品.
研究的目的:
- 调查生根提取物 (GRE) 作为在酸性介质中对温和钢的环保腐蚀抑制剂的有效性.
- 阐明吸附机制,并描述负责抑制腐蚀的活性成分.
- 结合实验和理论方法,全面了解GRE的性能.
主要方法:
- 实验:减肥测量,GC-MS,FT-IR,紫外线可见光谱光测.
- 理论:量子化学计算和关键化合物的分子模拟.
- 在硫酸 (H2SO4) 中进行的腐蚀试验,温度在303到333K之间.
主要成果:
- GRE表现出显著的腐蚀抑制,效率随度增加而随温度降低.
- GC-MS确定了6-甘醇作为GRE中的主要活性化合物.
- 在10g/L GRE和303K时,可以达到81.3%的最佳抑制,在Langmuir异温和物理机制之后吸附.
- 计算研究支持了实验结果,显示了6-醇与钢表面的良好的结合亲和力.
结论:
- 生根提取物是一种高效和环保的腐蚀抑制剂,用于酸性介质中的温钢.
- 6-生醇是负责观察到的防腐蚀的主要成分.
- 该研究验证了实验和计算方法的协同使用,用于评估天然腐蚀抑制剂.
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