苯-环己烷体系萃取精馏溶剂的计算机筛选  

Solvents selection by using of computer in extractive distillation separation for the system of benzene-cyclohexane

作　　者：董文威[1] 傅吉全[1] 

机构地区：[1]北京服装学院材料科学与工程学院化工研究所,北京市重点实验室,北京100029

出　　处：《计算机与应用化学》2011年第6期757-760,共4页Computers and Applied Chemistry

摘　　要：为了对苯-环己烷体系进行萃取精馏溶剂的计算机筛选,采用了基于UNIFAC分子设计方法并结合Aspen数据库进行了萃取精馏溶剂的初步筛选。利用全塔模拟筛选法对初选溶剂做了进一步的筛选,获得了效果较好的一组溶剂为:含氮杂环化合物-NMP、酰胺类-DMF、醇类-四甘醇、三甘醇等。得出结论酯类和酸类分离效果一般,酯类化合物中分子链长的化合物要优于分子链短的化合物,酸类化合物则效果没有明显差异,醇类化合物除四甘醇(η_(m-n)=49.39),三甘醇(η_(m-n)=43.36),效果较好外其他醇类效果大致在20左右,分离效果一般。酮类化合物分离效果呈两端分布效果,较好的有NMP(η_(m-n)=60.876),2-NMP(η_(m-n)=43.06),其余酮类(甲基戊基酮、苯乙酮)大多不能在模拟过程中收敛,含氯化合物(1,2-二氯乙烷、1,1,2-三氯乙烷)效果最差,基本上在10以下。从分子结构和取代基方面考虑,含苯环化合物分离效果分为2种情况:苯环上有OH,COOH等取代基时分离效果较好,而苯乙烯,联苯等,烃类分离效果在15左右。另外从分子整体考虑,极性分子分离效果优于非极性分子,苯-环己烷为非极性-极性分子体系,极性分子效果较好大致上符合相似相溶的基本原理。还有10种物质在萃取精馏模拟过程中无法收敛,有待于在VLE实验过程中加以甄别。最后把模拟所得结果与"实验法"报道的结果进行了比较,具有较好的一致性。结果表明,此法方便迅捷,适用于苯-环己烷体系。In order to select extractive distillation solvents for benzene-cyclohexane system by the computer,we adopt molecular design method based on UNIFAC,and initial screening of solvents for extractive distillation were done with the Aspen database.The use of screening at whole tower of the primary solvent simulations were done for further screening,and we got a good solvent group：Heterocyclic compounds-NMP,Amide-DMF, Alcohol-tetraethylene glycol,triethylene glycol and so on.The results were that,the general separation of esters and acids,esters of long chain compounds is superior to the short chain compounds,acids,the effect is not significantly different than four glycol alcohols（η_（m-n）=49.39）,TEG （η_（m-n）=43.36）,better results outside the roughly 20 other alcohols about separation in general.Ketones separation was effective at both ends of the distribution,the better a NMP（η_（m-n）=60.876）,2-NMP（η_（m-n）=43.06）,other ketones（methyl amyl ketone,acetophenone）have largely failed to converge in the simulation process,chlorinated compounds（1,2-dichloroethane,1,1,2-trichloroethane）is the worst,basically below 10.Consider with the molecular structure and substiruent,the discrete results with aromatic compounds separat into two cases：the benzene ring with OH,COOH substituent is good,and styrene,biphenyl,etc.hydrocarbon separation is 15 or so.In addition,consider the molecular entirety,polar molecule separation is better than non-polar molecules,benzene-cyclohexane is non-polar-polar molecules,polar molecules＇ separation result generally consistent with the basic principles of like dissolves.There are 10 kinds of material can not converge in the extractive distillation simulation process, to be in the VLE to be screened during the experiment.Finally,the simulation results and the＂experiment＂reported results were compared,and have good consistency.The results show that method is convenient and quickly,for benzene-cyclohexane system.

关 键 词：苯-环己烷 萃取精馏 模拟 溶剂 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]