嘧啶对钢在HCl溶液中的缓蚀作用的理论研究
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- 英文论文题名：Theoretical Study on Corrosion Inhibition of Pyrimidine for Steel in HCl
- 论文作者：李向红 ; 谢小光
- 英文论文作者：LI Xiang-hong ; XIE Xiao-guang ; Faculty of Science ; Southwest Forestry University ; School of Chemical Science and Technology ; Yunnan University
- 年：2014
- 作者机构：西南林业大学理学院;云南大学化学科学与工程学院;
- 论文关键词：钢 ; 量子化学 ; 分子动力学模拟 ; 嘧啶 ; 缓蚀 ; 吸附
- 英文论文关键词：steel ; quantum chemical calculation ; MD simulation ; pyrimidine ; inhibition ; adsorption
- 会议召开时间：2014-07-28
- 会议录名称：第十八届全国缓蚀剂学术讨论会论文集
- 语种：中文
- 分类号：TG174.42
- 学会代码：ZGHA
- 会议名称：第十八届全国缓蚀剂学术讨论及应用技术经验交流会
- 会议地点：中国四川成都
- 主办单位：中国腐蚀与防护学会缓蚀剂专业委员会
- 学会名称：中国腐蚀与防护学会缓蚀剂专业委员会
- 页数：4
- 文件大小：2848k
- 原文格式：O
- 会议级别：全国
摘要
采用量子化学和分子动力学模拟研究了嘧啶(PM)对HCl溶液中钢的缓蚀作用,得出了原子电荷密度、前线轨道能量、偶极矩、Fukui指数、吸附能等参数,从理论上探讨了缓蚀作用机理。研究结果表明:嘧啶和质子化嘧啶(p-PM)的吸附中心为N-杂原子,前线轨道离域分布于整个分子中,它们在Fe(001)表面的吸附方式为平行吸附。
The inhibition effect of pyrimidine(PM) for steel in HCl was studied by quantum chemical calculation of density function theory(DFT) and molecular dynamics(MD) simulations.The theoretical parameters of atomic charge,the values of frontier molecular orbitals,Fukui function,dipole moment,adsorption energy are obtained.Based on these parameters,the inhibitive mechanism is theoretically discussed.The results showed that the adsorption centers are N-hetero atoms for pyrimidine and protonated pyrimidine(p-PM).The electron densities of both HOMO and LUMO are localized principally on the whole molecules.MD simulations reveal that pyrimidine molecules adsorb on the Fe(001) surface in the nearly flat manner.
The inhibition effect of pyrimidine(PM) for steel in HCl was studied by quantum chemical calculation of density function theory(DFT) and molecular dynamics(MD) simulations.The theoretical parameters of atomic charge,the values of frontier molecular orbitals,Fukui function,dipole moment,adsorption energy are obtained.Based on these parameters,the inhibitive mechanism is theoretically discussed.The results showed that the adsorption centers are N-hetero atoms for pyrimidine and protonated pyrimidine(p-PM).The electron densities of both HOMO and LUMO are localized principally on the whole molecules.MD simulations reveal that pyrimidine molecules adsorb on the Fe(001) surface in the nearly flat manner.
引文
ZUCCHI F,TRABANELLI G,BRUNORO G.Corrosion inhibition of carbon and low-alloy steel in sulfuric acid solutions by 2-Mercaptopyrimidine derivatives[J].Materials and Corrosion,1993,44(6):264-268.
[2]李向红,谢小光.嘧啶衍生物对钢在盐酸溶液中的缓蚀作用[J].物理化学学报,2013,29(10):2221-2231.
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[2]李向红,谢小光.嘧啶衍生物对钢在盐酸溶液中的缓蚀作用[J].物理化学学报,2013,29(10):2221-2231.
[3]GECE G.The use of quantum chemical methods in corrosion inhibitor studies[J].Corrosion Science,2008,50:2981-2992.
[4]YAN Y G,WANG X,ZHANG Y,etal.Molecular dynamics simulation of corrosive species diffusion in imidazoline inhibitor films with different alkyl chain length[J].Corrosion Science,2013,73:123-129.
[5]AW AD H S,ABDEL G S.Mechanism of inhibition of iron corrosion in hydrochloric acid by pyrimidine and series of its derivatives[J].Anti-Corros Meth Mater.2005,(52):328-336.
[6]BECKE A D.A multicenter numerical integration scheme for polyatomic molecules[J].Journal of Chemical and Physics,1988,88:2547-2553.
[7]LEE C,YANG W,PARR R G.Development of the colle-salvetti correlation-energy formula into a functional of the electron density[J].Physical Review B,1988,37:785-789.
[8]KLAMT A,SCHUURMANN G.COSMO:A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient[J].J Chem Soc Perkin Trans,1993,2:799-805.
[9]PARR R G,YANG W.Density function approach to the frontier-electron theory of chemical reactivity[J].Journal of American Chemical Society,1984,106:4049-4050.