發(fā)布時(shí)間：2018-06-06 16:52

  本文選題：腐蝕 + 緩蝕劑��； 參考：《表面技術(shù)》2015年03期

【摘要】：目的使用基于密度泛函(DFT)的量子化學(xué)法,研究嘧啶類緩蝕劑的分子結(jié)構(gòu)和在酸性介質(zhì)中對(duì)碳鋼的緩蝕效率之間的關(guān)系。方法通過計(jì)算前線軌道能量(最高占據(jù)軌道和最低空軌道)、電荷分布、絕對(duì)電負(fù)性(χ)、偶極矩(μ)和轉(zhuǎn)移電子數(shù)(ΔN)等量化參數(shù),確定與緩蝕效率之間的關(guān)系。結(jié)果DHPMs緩蝕劑的緩蝕效率隨著EHOMO值的增大而提高,隨著ELUMO值的減小而提高,隨著前線軌道能級(jí)差值(ELUMO-EHOMO)的減小而提高,隨著轉(zhuǎn)移電子數(shù)ΔN增大而提高。含有N原子的區(qū)域最有可能失電子并吸附在金屬鐵表面活性位置。結(jié)論由于DHPMⅠ的嘧啶環(huán)供電子能力較強(qiáng),致使DHPMⅠ比DHPMⅡ的緩蝕效率高。
[Abstract]:Aim to study the relationship between the molecular structure of pyrimidine corrosion inhibitor and the inhibition efficiency of pyrimidine corrosion inhibitor on carbon steel in acidic medium by using DFT-based quantum chemistry method. Methods by calculating the quantization parameters of frontier orbital energy (the highest occupied orbit and the lowest empty orbit), charge distribution, absolute electronegativity (蠂 ~ 2), dipole moment (渭) and transfer electron number (螖 N), the relationship between these parameters and the corrosion inhibition efficiency was determined. Results the inhibitive efficiency of DHPMs increased with the increase of emo value, with the decrease of Eumo value, with the decrease of the energy level difference of frontier orbit and with the increase of transfer electron number 螖 N. The region containing N atom is most likely to lose electrons and adsorb on the surface active position of metal iron. Conclusion the corrosion inhibition efficiency of DHPM 鈪，

本文編號(hào)：1987440