密度泛函法模拟筛选清洗原油污染土壤用胆碱类低共熔溶剂中的氢键供体  

Density functional theory simulation screening of hydrogen bond donors in choline-based deep eutectic solvent for the extraction of crude oil contaminated soil

作　　者：张鼎 杨子奕 焦艳军[2] 方申文[1] 段明[1] Zhang Ding;Yang Ziyi;Jiao Yanjun;Fang Shenwen;Duan Ming(College of Chemistry and Chemical Engineering,Southwest Petroleum University,Chengdu Sichuan 610500,China;Institute of Safety,Environment Protection and Technical Supervision,PetroChina Southwest Oil&Gasfield Company,Chengdu Sichuan 610000,China)

机构地区：[1]西南石油大学化学化工学院,四川成都610500 [2]中国石油西南油气田分公司安全环保与技术监督研究院,四川成都610000

出　　处：《石油化工》2021年第7期669-674,共6页Petrochemical Technology

基　　金：中国石油-西南石油大学创新联合体科技合作项目(2020CX020000)。

摘　　要：采用密度泛函法,以邻苯二甲酸丁酯(DBP)代表原油中的极性组分,通过计算不同氢键供体(HBD)(如苯酚、羟基苯乙酸、苯丙酸、乙二醇、丙三醇等)与DBP形成二聚体的结合能、HBD与DBP相互作用力的类型和作用位置,综合判断了5种氯化胆碱类低共熔溶剂(DES)对DBP的溶解性能,并考察了DES清洗原油污染土壤的能力。实验结果表明,苯丙酸-氯化胆碱对DBP的溶解性能最佳,溶解性实验验证了这一结果。对比上述五种氯化胆碱类DES对原油污染土壤的萃取清洗效果,苯丙酸-氯化胆碱的清洗效果最好。Through the density functional method,butyl phthalate(DBP)was used to represent the polar component of crude oil,we get the binding energy of different hydrogen bond donors(HBD)(such as phenol,mandelic acid,phenylpropionic acid,ethylene glycol and glycerol)to form dimers with DBP,and the type and site of interaction between HBD and DBP.Then the solubility of 5 kinds of choline chloride eutectic solvents(DES)to DBP was comprehensively judged.Through density functional calculation,it was determined that phenylpropionic acid-choline chloride had the best solubility for DBP,and this result was verified by solubility experiments.Comparing the extraction and cleaning effects of these five kinds of DES on crude oil contaminated soil,it is found that phenylpropionic acid-choline chloride DES has the best cleaning effect.

关 键 词：密度泛函法 氢键供体 低共熔溶剂 原油污染土壤 

分 类 号：TQ026.9[化学工程]