Extractive distillation of cycloalkane monomers from the direct coal liquefaction fraction  

作　　者：Shuo-Shuo Zhang Xing-Bao Wang Wen-Ying Li 

机构地区：[1]State Key Laboratory of Clean and Efficient Coal Utilization,Taiyuan University of Technology,Taiyuan 030024,China [2]College of Chemical Engineering and Technology,Taiyuan University of Technology,Taiyuan 030024,China

出　　处：《Frontiers of Chemical Science and Engineering》2024年第11期269-279,共11页化学科学与工程前沿（英文版）

基　　金：National Natural Science Foundation of China(Grant No.22178243).

摘　　要：Separating monomeric cycloalkanes from naphtha obtained from direct coal liquefaction not only facilitates the valuable utilization of naphtha but also holds potential for addressing China’s domestic chemical feedstock market demand for these compounds.In extractive distillation processes of naphtha,relative volatility serves as a crucial parameter for extractant selection.However,determining relative volatility through conventional vapor-liquid equilibrium experiments for extractant selection proves challenging due to the complexity of naphtha’s compound composition.To address this challenge,a prediction model for the relative volatility of n-heptane/methylcyclohexane in various extractants has been developed using machine-learning quantitative structure-property relationship methods.The model enables rapid and cost-effective extractant selection.The statistical analysis of the model revealed favorable performance indicators,including a coefficient of determination of 0.88,cross-validation coefficient of 0.94,and root mean square error of 0.02.Factors such asα,EHOMO,ρ,and logPoct/water collectively influence relative volatility.Analysis of standardized coefficients in the multivariate linear regression equation identified density as the primary factor affecting the relative volatility of n-heptane/methylcyclohexane in the different extractants.Extractants with higher densities,devoid of branched chains,exhibited increased relative volatility compared to their counterparts with branched chains.Subsequently,the process of separating cycloalkane monomers from direct coal liquefaction products via extractive distillation was optimized using Aspen Plus software,achieving purities exceeding 0.99 and yields exceeding 0.90 for cyclohexane and methylcyclohexane monomers.Economic,energy consumption,and environmental assessments were conducted.Salicylic acid emerged as the most suitable extractant for purifying cycloalkanes in direct coal liquefaction naphtha due to its superior separation effectiveness,cost efficien

关 键 词：NAPHTHA relative volatility molecular descriptor quantitative structure-property relationship model 

分 类 号：TQ529.1[化学工程—煤化学工程] TQ211TQ028.32