摘要
用分子动力学模拟计算了聚天冬氨酸PASP、聚环氧琥珀酸PESA和水解聚马来酸酐HP-MA 3种聚合物缓蚀剂与Fe(110)和Fe(001)面在水溶液和无水条件下的相互作用。结果表明:3种聚合物缓蚀剂与Fe晶面的结合能排序由大到小均为PASP>HPMA>PESA;缓蚀剂与Fe(110)晶面的结合能要大于Fe(001)面。水溶液中聚合物缓蚀剂的形变能总体要小于无水体系中的形变能,水分子的存在消弱了缓蚀剂的形变程度。从对关联函数g(r)的分析表明,Fe原子分别与聚合物缓蚀剂和水分子中的O原子形成了非键作用。溶剂化效应在模型构建时存在着不可忽略的影响。这些结果的获得可以为新型缓蚀剂的开发提供理论指导。
The inhibition performances of three kinds of polymers, such as polyaspartic acid （PASP）, polyepoxysuccinic acid （PESA） and hydrolyzed polymaleic anhydride （HPMA） to carbon steel can be simulated with molecular dynamics （MD） method in vacuum and in water solution. The interactions between 3 polymer corrosion inhibitors and Fe （ 110）, （001） have been calculat- ed by the MD results. The results show that in vacuum and in water solution, the orders of binding energies and corrosion inhibitions of three kinds of polymer corrosion inhibitors to carbon steel are PASP 〉 HPMA 〉 PESA, and the binding energies of all configurations on the Fe （110） are greater than on the Fe （001） face. The deformation energy of polymer inhibitors in vacuum is greater than that in water. Water molecules make the deformation of the corrosion inhibitors weaker. Based on the analysis of pair correlation functions （PCFs）, the non- bond interactions form between the O （polymer） -Fe （Fe crystal） and O （water） -Fe （ Fe crystal） pairs. Solvent effect can not be neglected when the models are constructed. The results may provide theoretical sup- ports for developing new inhibitors.
出处
《盐城工学院学报（自然科学版）》
CAS
2012年第3期1-5,共5页
Journal of Yancheng Institute of Technology:Natural Science Edition
关键词
聚合物缓蚀剂
分子动力学
结合能
形变能
对关联函数
polymer corrosion inhibitor
molecular dynamic
binding energy
deformation energy
pair correlation function
