The Alkalescence Effect on the Acid-removal Rate of Imidazole and Its Derivatives: A DFT and Ab Initio Study

被引：2
|
作者：
Lin, R. X. [1 ]
Shen, B. X. [2 ]
Shi, L. J. [2 ]
Liu, J. C. [2 ]
机构：
[1] Sinopec, Shanghai Gaoqiao Petrochem Corp, Shanghai, Peoples R China
[2] E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China
来源：
PETROLEUM SCIENCE AND TECHNOLOGY | 2014年 / 32卷 / 08期
关键词：
ab initio calculation method; derivatives; imidazole; deacidification; charge distribution;
D O I：
10.1080/10916466.2011.631660
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
The molecular structure modeling of imidazole and its derivatives were calculated by ab initio method. The charge distribution of the optimal configuration was obtained. It showed that the optimal molecular structures of imidazole and its derivatives were reasonable. According to the calculations of the molecular charge distribution, the alkalescence order of imidazole and its derivatives is 2-methylimidazole > 4-methylimidazole > 2-ethylimidazole > imidazole > 1-methylimidazole. The pH value in aqueous solution and the deacidification capacity to high-acidic crude oil at certain conditions of the various substances were determined further through experiments. It was found that the aqueous solution pH and the acid-removal rate increased with the alkalescence of imidazole and its derivatives becoming stronger.
引用
收藏
页码：930 / 937
页数：8
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