[1]何忠凌,陶卫国,蒋晓慧.N烷基吡啶季铵盐类缓蚀剂缓蚀性能的理论研究[J].西华师范大学学报(自然科学版),2017,38(01):68-74.[doi:10.16246/j.issn.1673-5072.2017.01.012]
 HE Zhongling,TAO Weiguo,JIANG Xiaohui.Theoretical Evaluation of Corrosion Inhibition Performance of Nalkyl Pyridinium Salt Corrosion Inhibitors[J].Journal of China West Normal University(Natural Sciences),2017,38(01):68-74.[doi:10.16246/j.issn.1673-5072.2017.01.012]
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N烷基吡啶季铵盐类缓蚀剂缓蚀性能的理论研究()
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《西华师范大学学报(自然科学版)》[ISSN:1673-5072/CN:51-1699/N]

卷:
38
期数:
2017年01期
页码:
68-74
栏目:
出版日期:
2017-03-20

文章信息/Info

Title:
Theoretical Evaluation of Corrosion Inhibition Performance of Nalkyl Pyridinium Salt Corrosion Inhibitors
作者:
何忠凌陶卫国蒋晓慧
(西华师范大学 化学化工学院,四川 南充637009)
Author(s):
HE ZhonglingTAO WeiguoJIANG Xiaohui
(College of Chemistry and Chemical Engineering,China West Normal University,Nanchong Sichuan 637009,China)
关键词:
缓蚀剂 理论评价 量子化学计算 分子动力学模拟
Keywords:
corrosion inhibitor theoretical evaluationquantum chemistry calculationmolecular dynamics simulation
分类号:
O643.3
DOI:
10.16246/j.issn.1673-5072.2017.01.012
文献标志码:
A
摘要:
采用密度泛函理论和分子动力学模拟相结合的方法,从理论上探讨了实验室自制的两种缓蚀剂(代号P8和PEQ8)对碳钢腐蚀的抑制性能,结合理论计算结果,探讨了P8和PEQ8对碳钢的缓蚀机理。量子化学参数计算表明,P8在腐蚀抑制过程中,具有较强的反应活性。分子动力学模拟说明两种缓蚀剂均能与铁表面相互作用,且P8在金属表面吸附的能力比PEQ8更强。显然,理论分析结果显示P8对碳钢的缓蚀性能比PEQ-8更强。
Abstract:
By combing the density functional theory with MD simulations,the corrosion inhibition performance of two laboratory made corrosion inhibitors (P8 and PEQ8) on the corrosion of mild steel has been theoretically investigated,and its inhibition mechanism have also been analyzed according to the theoretical results.Quantum chemical parameters indicate that the reaction activity of P8 is higher than that of PEQ8 while molecular dynamics simulation results show that both two corrosion inhibitors can interact with the surface of steel and the absorption ability of P8 on the metal surfaces is stronger than that of PEQ8 .Therefore,these foundings reveal that P8 exhibits a higher inhibition efficiency than that of PEQ8.

参考文献/References:


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备注/Memo

备注/Memo:

收稿日期:2016-07-04基金项目:国家自然科学基金资助项目(21176201)
作者简介:何忠凌(1992—),男,四川蓬安人,硕士研究生,主要从事精细化学品合成及应用研究。
通信作者:蒋晓慧(1958—),女,四川遂宁人,教授,主要从事精细化学品和有机化学的教学与研究。 E-mail:jxh2314508@163.com
引用本文:何忠凌,陶卫国,蒋晓慧.N烷基吡啶季铵盐类缓蚀剂缓蚀性能的理论研究[J].西华师范大学学报(自然科学版),2017,38(1):68-74.[HE Zhongling,TAO Weiguo,JIANG Xiaohui.Theoretical evaluation of corrosion inhibition performance of Nalkyl pyridinium salt corrosion inhibitors[J].Journal of China West Normal University(Natural Sciences),2017,38(1):68-74.]N烷基吡啶季铵盐类缓蚀剂缓蚀性能的理论研究
更新日期/Last Update: 2017-03-20