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用AMI和PM3半经验方法对5种缓蚀剂进行了优化计算并将获得的量化参数与缓蚀性能进行构效关系(QSAR)研究,结果表明,由AMI方法得到的不同温度下的缓蚀剂热力学参数焓和熵的量子化学计算值与该缓蚀剂缓蚀实验的腐蚀电流有良好的相关性。根据所得的相关模型可对缓蚀剂在一定温度范围内的腐蚀电流进行预测,进而预测其缓蚀性能。
Five kinds of corrosion inhibitors were optimized by semi-empirical methods of AMI and PM3. QSAR was used to study the quantitative parameters and corrosion inhibition performance. The results showed that the corrosion inhibition at different temperatures obtained by the AMI method The thermodynamic parameters of enthalpy and entropy quantum chemistry calculations and the corrosive corrosion inhibitor corrosive current has a good correlation. According to the correlation model obtained, the corrosion current of corrosion inhibitor in a certain temperature range can be predicted, and then the corrosion inhibition performance can be predicted.