环己烷-正丙醇-乙二醇体系液液平衡数据的测定与关联  

Determination and correlation of liquid-liquid balance data of cyclohexane-n-propanol-ethylene glycol system

作　　者：代方方 彭美园 曹江婷 韩玲 DAI Fang-fang;PENG Mei-yuan;CAO Jiang-ting;HAN Ling(Key Laboratory of Auxiliary Chemistry&Technology for Chemical Industry,Ministry of Education,Shaanxi University of Science&Technology,Xi′an 710021,China)

机构地区：[1]陕西科技大学教育部轻化工助剂化学与技术重点实验室,陕西西安710021

出　　处：《陕西科技大学学报》2025年第2期110-118,共9页Journal of Shaanxi University of Science & Technology

基　　金：国家自然科学基金项目(21706150)。

摘　　要：为了分离医药及化工领域排放的大量环己烷和正丙醇的混合废液,采用Materials Studio的Dmol^(3)模块分析了环己烷、正丙醇和待选萃取剂的σ-profile图和相互作用能,选定乙二醇为萃取剂.分别测定了303.15 K、313.15 K和323.15 K下环己烷-正丙醇-乙二醇的液液相平衡数据并绘制三相图.采用NRTL热力学模型对液液相平衡数据进行关联,得到二元交互作用参数.得到的均方根偏差(RMSD)小于1.0%,表明NRTL模型适用于三元体系液液相平衡数据的关联.用GUI-MATLAB软件对回归的二元交互作用参数进行了进一步的可靠性检验.证实了数据关联回归的有效性,可为萃取工艺模拟与优化提供基础数据支撑.In order to separate a large amount of mixed waste liquid of cyclohexane and n-propanol discharged from the pharmaceutical and chemical fields,theσ-profile and interaction energy of cyclohexane,n-propanol and the selected extractants were analyzed using the Dmol^(3) model of Materials Studio,and ethylene glycol was selected as the extractants.The liquid-liquid equilibrium data of cyclohexane-n-propanol-ethylene glycol at 303.15 K,313.15 K and 323.15 K were determined and the three-phase diagram was drawn.The NRTL thermodynamic model was used to correlate the liquid-liquid equilibrium data,and the binary interaction parameters were obtained.The root mean square deviation(RMSD)obtained is less than 1.0%,indicating that the NRTL model is suitable for the correlation of liquid-liquid equilibrium data in ternary systems.The reliability test of the regression binary interaction parameters is carried out by using GUI-MATLAB software.The validity of data correlation regression is proved,which can provide basic data support for extraction process simulation and optimization.

关 键 词：相互作用能 液液相平衡 环己烷 正丙醇 乙二醇 NRTL模型 

分 类 号：O642.42[理学—物理化学]