Vapour–Liquid Equilibrium for N, N-Dimethylformamide + Benzene + Thiophene via Gibbs Ensemble Molecular Simulation

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• 作者：Aiwu Zeng ; Wenqi Chen ; Jianjun Ma ; Jiang Yu
• 关键词：Gibbs ensemble Monte Carlo ; Vapour–liquid equilibrium ; DMF ; Benzene ; Thiophene ; Radial distribution function
• 刊名：Transactions of Tianjin University
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：23
• 期：1
• 页码：26-34
• 全文大小：
• 刊物类别：Engineering
• 刊物主题：Mechanical Engineering; Science, Humanities and Social Sciences, multidisciplinary;
• 出版者：Tianjin University
• ISSN：1995-8196
• 卷排序：23

文摘

The selection and design of an optimal solvent for extractive distillation require reliable vapour–liquid phase equilibrium data and knowledge of extraction mechanisms. Compared with time-consuming experiments, molecular simulation presents great potential in research on the properties of fluids. Therefore, in this work, Gibbs ensemble Monte Carlo was applied to successfully predict the vapour–liquid phase equilibrium data of binary and ternary systems containing benzene, thiophene and N, N-dimethylformamide (DMF) at P = 101.3 kPa. The explicit hydrogen version of the transferable potentials for phase equilibria potential model was chosen for benzene and thiophene, whereas the OPLS potential model was selected for DMF. The predicted phase diagrams were compared with experimental data and the UNIQUAC thermodynamic model. A good agreement was obtained, which corroborated the validity of the potential models. In addition, the extraction mechanism was explored by radial distribution function (RDF) of the liquid-phase structure. The RDFs showed that thiophene and benzene shared a similar liquid-phase structure because of the intermolecular interaction. The distinct difference between the RDFs of DMF/benzene and those of DMF/thiophene is that the oxygen atom of DMF is more associated with hydrogen atoms of thiophene than that of benzene, which may be responsible for the extraction effect of DMF.