摘要
混凝土钢筋腐蚀严重,常规有机缓蚀剂对环境有一定的毒性。寻找生物毒性低而缓蚀效果佳的混凝土钢筋天然有机缓蚀剂依然是一个还未解决的难题。通过密度泛函方法结合信息理论对糠醛及其22种取代衍生物建模优化,通过计算4种常用的原子信息指数如申农熵Ss、费歇尔熵IF、二级费歇尔熵IF、Parr熵SGBP,得到了22种糠醛衍生物中五元环桥氧原子信息熵和缓蚀率(EI,%)以及生物半致死量(LD50)之间x线性相关性方程,从两线性方程筛选出生物毒性低而又缓蚀效果强的绿色天然有机缓蚀剂3-胺基糠醛。同时还通过模拟交点处3-胺基糠醛分子的红外光谱(IR)、拉曼光谱(Raman)、紫外-可见光谱(UV-Vis)和圆二色谱(ECD)、核磁谱图(1H-NMR,13C-NMR)对筛选出的最佳取代3-胺基糠醛进行了分子光谱学指认。结果显示,糠醛及其22种衍生物桥O原子的SGBP熵与LD50值得到线性方程(y1=13.24-11.2x1)和桥O原子SGBP与EI值得到的线性方程(y2=13.84+20.31x2)线性关系最好(R2=0.95),这为我海警学员寻找与合成兼具抑制腐蚀与低毒糠醛衍生物混凝土钢筋缓蚀剂提供了有益的参考数据。
The corrosion of concrete reinforcement is serious,and the conventional organic corrosion inhibitor has certain toxicity to the environment.It is still an unsolved problem to find the natural organic corrosion inhibitor with low biological toxicity and strong corrosion inhibition effect for concrete reinforcement.In this paper,density functional method and information theory were used to model and optimize furfural and its 22 substituted derivatives.By calculating four commonly used atomic information indexes,including Shennong entropy Ss,Fisher entropy IF,second-order Fisher entropy IF’and Parr entropy SGBP,the correlation between five membered ring bridged oxygen atomic information entropy and corrosion inhibition rate(El,%)and biological half lethal dose(LD50)in 22 furfural derivatives was obtained.3-Amino-furfural,a green natural organic corrosion inhibitor with low biological toxicity and strong corrosion inhibition effect,was selected from the two linear equations.At the same time,the best substituted 3-amino-furfural was identified by IR,Raman,UV-Vis,ECD,1 H-NMR and 13C-NMR.The results showed that the relationship between the Parr entropy(SGBP)and LD50 and El of furfural and its 22 derivatives was the best(R2=0.95).By using the values of SGBP entropy and LD50 of O atom to linear equation(y1=13.24-11.2 x1)and the values of SGBP and El of O atom to linear equation(y2=13.84+20.31 x2),the basic data can be provided for the search and synthesis of corrosion inhibitor for concrete reinforcement with both corrosion inhibition and low toxicity furfural derivative.
作者
张利娟
ZHANG Li-juan(China Coast Guard Academy,Zhejiang Ningbo 315801,China)
出处
《当代化工》
CAS
2020年第3期642-645,共4页
Contemporary Chemical Industry
基金
浙江省自然科学基金项目(LY15E080025).
作者简介
张利娟(1967-),女,湖南省岳阳市人,武警海警学院教授,硕士,研究方向:现从事金属材料防护科研工作,E-mail:66516522@163.com。
