煤基石脑油脱芳萃取剂的几何构型优化  

Optimum geometry configuration and analysis of coal-based naphtha extraction and extraction agents

作　　者：苗正朋 沈紫薇 薛凤凤[1] 郑金欣 李稳宏[1] 李冬[1] Miao Zhengpeng;Shen Ziwei;Xue Fengfeng;Zheng Jinxin;Li Wenhong;Li Dong(College of Chemical Engineering,Northwest University,Xi’an Shaanxi 710069,China)

机构地区：[1]西北大学化工学院,陕西西安710069

出　　处：《石油化工》2018年第12期1382-1389,共8页Petrochemical Technology

基　　金：国家自然科学基金项目(21646009);陕西省科技统筹创新工程计划项目(2016KTZDGY08-03);陕西省教育厅产业化培育项目(14JF026;15JF031);陕西省青年科技新星项目(2016KJXX-32)

摘　　要：通过液液萃取脱芳法研究了6种萃取剂对煤基石脑油中芳烃溶解性的影响,采用Hyperchem量子化学软件研究萃取剂以及煤基石脑油主要难分离组分甲苯、甲基环己烷的构型组成与性质的关系;运用量子化学半经验算法中的PM3法进行量化计算,得到量子化学参数,且对萃取体系的相互作用进行分析。实验结果表明:环丁砜与二甲基亚砜(DMSO)的芳烃脱除率和脱芳油收率相对较高,分别为66.54%,82.5%,64.23%,87.5%;环丁砜与DMSO极性较大,且分子相对稳定性差,与烃类的作用能力较强,因此环丁砜与DMSO更适合于煤基石脑油液液萃取脱芳。The effects of six extractants dimethy1 sulfoxide(DMSO),N,N-dimethylformamide,sulfolane,N-formylmorphol,1-methy1-2-pyrrolidinone and furfural on the solubility of aromatic hydrocarbons in coal-based naphtha were studied by liquid-liquid extraction dearomatization experiments.The optimum method for the removal of coal-based naphtha aromatics was screened out.Using Hyperchem quantum chemistry software simulation,the relationship between the composition and properties of toluene and methylcyclohexane,the main difficult-to-separate components of six different extractants and coal-based naphtha,was studied in depth,and the mechanism of extracting aromatics was explored.The PM3 method in the semi-empirical algorithm of quantum chemistry was used to quantify the above related molecules,and the quantum chemical parameters were obtained.The interaction of the extraction system was analyzed to further explore the extraction mechanism.The results showed that the aromatics removal rates and the dearomatization yields of the solvents sulfolane and DMSO were 66.54%,82.5%,64.23%and 87.5%,respectively,which were the best extractants.The simulation calculation showed that sulfolane and DMSO were known to be relatively high in polarity and poor in the relative stability of the molecules.The two solvents had strong interaction ability with hydrocarbons,i.e.,aromatic molecules such as toluene were more soluble in sulfolane and DMSO solvents,thus verifying that the solvents sulfolane and DMSO were more suitable for coal.The base stone oil liquid is extracted by liquid extraction.

关 键 词：煤基石脑油 萃取剂 Hyperchem量子化学 萃取机理 

分 类 号：TQ028.4[化学工程]