当前位置: X-MOL 学术Asia Pac. J. Chem. Eng. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Simplified COSMO‐SAC‐based phase equilibria predictions for extractive distillation of toluene–heptane mixtures using ionic liquids
Asia-Pacific Journal of Chemical Engineering ( IF 1.8 ) Pub Date : 2020-06-21 , DOI: 10.1002/apj.2513
Priyotosh Bairagya 1 , Debashis Kundu 2 , Tamal Banerjee 2
Affiliation  

A comparative study of isobaric Vapor‐Liquid‐Liquid Equilibria (VLLE) prediction using the COnductor like Screening MOdel Segment Activity Coefficient (COSMO‐SAC) model was performed on nine Ionic Liquids (ILs) and their extractive properties were evaluated for the separation of toluene/1‐heptane mixtures using IL‐based extractive distillation. For better insights into the IL‐hydrocarbon mixture behavior, the ILs were classified on the basis of their constituent cations, i.e. as having imidazolium moiety or pyridinium moiety. A‐priori activity coefficient calculation for each phase was performed by the COSMO‐SAC method. Compositions of liquid phases were determined by the Liquid‐Liquid flash relation of Rachford‐Rice and the vapor‐phase compositions were obtained by the modified Raoult's Law formulation. Reasonable description of phase behavior of IL‐aromatic‐aliphatic mixtures was obtained at temperatures 323 K and 363 K. The overall root mean square deviation (rmsd) considering all 104 datasets and 936 data points was found to be 6.83%, which is satisfactory given that our simplified method is also predictive in nature. For ascertaining the robustness of our algorithm, it was compared with the Genetic Algorithm (GA) based GA‐NRTL and GA‐UNIQUAC models to correlate the experimental VLLE data.

中文翻译:

基于离子液体的甲苯-庚烷混合物萃取蒸馏的基于COSMO-SAC的简化相平衡预测

在9种离子液体(ILs)上进行了使用COnductor(如筛选MOdel片段活度系数(COSMO-SAC)模型)等压线蒸气液-液平衡(VLLE)预测的比较研究,并评估了其萃取性能以分离甲苯使用基于IL的萃取蒸馏得到的1庚烷混合物。为了更好地了解IL-烃混合物的行为,根据IL的组成阳离子对其进行分类,即具有咪唑部分或吡啶鎓部分。通过COSMO-SAC方法对每个阶段进行先验活动系数计算。液相的组成由拉奇福德-莱斯的液-液闪蒸关系确定,气相的组成由改进的拉乌尔定律公式获得。在323 K和363 K的温度下获得了IL-芳香族-脂族混合物相行为的合理描述。考虑到所有104个数据集和936个数据点的总均方根偏差(rmsd)为6.83%,这在给定的条件下是令人满意的我们的简化方法本质上也是可预测的。为了确定算法的鲁棒性,将其与基于遗传算法(GA)的GA‐NRTL和GA‐UNIQUAC模型进行了比较,以关联实验VLLE数据。
更新日期:2020-06-21
down
wechat
bug