基团贡献法估算离子液体的摩尔电导率  

Estimation of Molar Conductivity of Ionic Liquids by a Group Contribution Method

作　　者：张瑞雪 杨代琼 赵楠 李茂宽 焦梦青 ZHANG Ruixue;YANG Daiqiong;ZHAO Nan;LI Maokuan;JIAO Mengqing(Hebei GEO University,Shijiazhuang 050031,China;Hebei Province Key Laboratory of Sustained Utilization&Development of Water Resources,Shijiazhuang 050031,China)

机构地区：[1]河北地质大学水资源与环境学院,河北石家庄050031 [2]河北省水资源可持续利用与开发实验室,河北石家庄050031

出　　处：《广东石油化工学院学报》2022年第6期13-16,共4页Journal of Guangdong University of Petrochemical Technology

基　　金：河北省引进留学人员项目(C20200309);河北省研究生创新项目(CXZZSS2022021);河北省大中学生科技创新能力培育专项项目(2021H010909)。

摘　　要：提出了一种基团贡献法估算不同温度下单一离子液体及二元离子液体混合物的摩尔电导率数值。首先搜集单一离子液体([C_(2)mim][DCA]、[C_(2)mim][SCN])及其二者混合物的电导率文献实验数据;基于基团划分方法,建立基团贡献模型;然后分三步逐步增加模型参数个数,逐步合理、科学地对模型参数赋初值,最终确定模型参数的最优解。基团贡献模型估算结果的拟合标准差和平均相对偏差分别为0.254和0.333%。为了进一步验证模型的准确性,采用已建立的基团贡献模型预测未参与拟合的不同组分浓度的二元混合物([C_(2)mim][DCA]+[C_(2)mim][SCN])摩尔电导率:得到的平均相对偏差分别为0.313%(x=0.2397)、0.544%(x=0.7415),说明使用该基团贡献法来预测不同温度下离子液体的摩尔电导率是可行的。A group contribution method is proposed to estimate the molar conductivity of single ionic liquids(ILs)and their binary mixtures at different temperatures.Molar conductivity of single ILs([C_(2)mim][DCA],[C_(2)mim][SCN])and their binary mixtures are collected from literature.Based on the group dividing method defined in this paper,the group contribution model is established.The number of model parameters is increased step by step and the initial values of model parameters are assigned reasonably.Then the optimal values of model parameters are determined.The regression standard deviation and the average relative deviation of the model results are 0.254 and 0.333%,respectively.In order to testify the reliability of the model,the proposed model is used to predict the molar conductivity of binary ILs with different compositions which are not involved in the training data.The average relative deviation of the prediction is 0.313%(x=0.2397)and 0.544%(x=0.7415),which proves to be capable of the molar conductivity prediction of ILs by the group contribution method.

关 键 词：离子液体 基团贡献法 摩尔电导率 估算 

分 类 号：TQ013[化学工程]