基团贡献法对离子液体性质及吸收so2研究-环境科学与工程专业论文.docxVIP

万方数 万方数据 河北科技大学硕士学位论文 11 AbstractAbstract Abstract Abstract Group contribution is the effective method to predict the physicochemical properties of compound．It is widely applied in the system of pure substance and mixed property estimation．Compared丽th other methods，the group contribution method has a wide range of application．And with the computer combination，the forecast process is more simple and versatility．In this paper,the topic is based on group contribution to established the prediction equation of ionic liquid absorbing S02，and reverse design a new type of ionic liquids、耐th hi曲absorption，and determine properties of the ionic liquid and the S02 absorption．The major conclusions are as follows： 36 typical ionic liquids has been selected in this experiment，and The ILs Was split out 25 groups to optimized．At T=303．1 5 K，the contribution values of each cation from small to large order is：TMG+MIm+Py+N+P+：Anion is arranged as follows： MeS03’Im。TE’PHE‘SCN。MeS04-OAc’L一C(CN)3一Tetz。BF4。Tf2N一 PF6diglutarate．．Lingo program Was used to optimization，while the groups had been restructured．Considering the contribution value，the cost of raw materials and test the ease of operation，the final optimization of the ionic liquid[Et2NEMim][SCN】and[C20HMim] 【SCN]have higher absorption to S02． At 298．1 5 K，S02 absorption of ionic liquid[Et2NEMim][SCN]and【C20HMim] 【SeN]were 1．207 g S02／g IL，O．649 g S02／g IL．S02 absorption and temperature is nonlinear relationship，and it Can expressed by cubic polynomial equation．Comparison the experimental value and the calculated value，it Was found that the average absolute deviation is about 2．07％．So using the group contribution to prediction ionic liquid of S02 absorption has certain credibility． The relation of the temperature and the density is in line with a linear equation and the temperature dependant viscosity and conductivity is described by VTF equation．Ve of ionic liquid aqueous solution and the molar ratio of water are well fitted by a four