新型尿嘧啶类铜缓蚀剂分子设计的理论研究

项目名称： 新型尿嘧啶类铜缓蚀剂分子设计的理论研究

项目编号： No.21303093

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 王卫华

作者单位： 曲阜师范大学

项目金额： 25万元

中文摘要： 铜的腐蚀遍及国民经济的各个领域，已引起全世界的广泛关注，而添加缓蚀剂则是一种行之有效的防腐方法。围绕新型、高效、环境友好型铜缓蚀剂的设计开发，本项目运用基于第一性原理的量子化学和动力学方法，以尿嘧啶及其衍生物为研究对象，通过系统探讨缓蚀过程中缓蚀剂与Cu表面的作用机制及其吸附-脱附行为，明确缓蚀剂的缓蚀机制及缓蚀过程中的热动力学行为，揭示缓蚀体系的演化规律；建立缓蚀性能与缓蚀剂分子结构及性质参数之间的相关性，实现对缓蚀性能的可调控性和可预测性。通过考察温度、压强、介质酸碱性等各种因素对缓蚀性能的影响，获得不同条件下缓蚀剂分子发挥最佳缓蚀性能时的各项参数指标。该项目的开展不但可为新型、高效、环境友好型铜缓蚀剂的实验合成与筛选提供必要的科学依据和理论指导，而且也可为其它金属缓蚀剂的分子设计提供新思路。

中文关键词： 铜缓蚀剂；尿嘧啶；缓蚀机制；分子设计；理论研究

英文摘要： Copper corrosion has attracted extensive attentions nowadays because it occurs in diverse fields which is very important for national economic development. One of the useful methods to control the corrosion process is the addition of corrosion inhibitor to protect the metal surface from the corrosion environment. The purpose of this project is to design and develop novel, efficient, and environment-friendly uracil-based copper corrosion inhibitors. In this project, quantum chemistry and dynamical methods have been employed to reveal the corrosion inhibition mechanism and the thermodynamic and kinetic behavior of the whole interaction process through the systematical investigations of the interaction mechanisms between uracil derivatives inhibitors and copper surface as well as their behavior of the adsorption-desorption. We will clarify the evolution law of the inhibition process and establish the correlations between inhibition efficiencies and the structural and property parameters of the corrosion inhibitors so as to achieve the predictability and controllability of the inhibition efficiencies. Moreover, we can gain the optimal parameter indexes for the various factors associated with the inhibition efficiency through the investigations of the effects of temperatures, pressures, and pH values of the medium on

英文关键词： Copper corrosion inhibitor；Uracil；Corrosion inhibition mechanism；Molecular designs；Theoretical studies