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Solvent Selection for Extractive Distillation by the Universal Quasichemical Functional Group Activity Coefficient(unifac) Group Contribution Method

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Chinese Journal of Chemical Engineering 2004年第6期12卷 862-868页

作者：崔现宝翟亚锐杨志才冯天扬张缨 State Key Laboratory of Chemical Engineering School of Chemical Engineering and Technology Tianjin University Tianjin 300072 China Library of Tianjin University Tianjin 300072 China

A method to select solvent for extractive distillation is proposed by unifac group contribution. Solventselectivity can be divided into two parts: the partial combinatorial solvent selectivity and the partial residual solventselectivity. The properties of partial combinatorial and residual solvent selectivity are demonstrated. In most cases,the partial residual solvent selectivity is predominant. The candidate groups of solvent can be selected by groupinteraction parameter using unifac group interaction parameter table as a guide.

关键词：官能团萃取精馏溶剂选择 unifac 群体交互参数

Estimation and Test of Interaction Parameters in the unifac Model of Group-OCOO-with Group-CH_3,ACH, CH_3OH and CH_3COO-

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Chinese Journal of Chemical Engineering 2005年第2期13卷 271-275页

作者：方云进钱俊明 UNILAB Research Center of Chemical Reaction Engineering East China University of Science and Technology Shanghai 200237China

Isobaric vapor-liquid equilibria (VLE) are experimentally measured for the binary systems of dimethyl carbonate (DMC)+ ethylene carbonate and methanol + ethylene carbonate at 101.325kPa. The thermodynamic consistency of these experimental data is tested with an available statistic method. Interaction parameters of the carbonate group —OCOO— with the group —CH3, ACH, CH3OH and CHACO0— in unifac model are determined using the experimental and literature VLE data. The results show that the calculated VLE data using the new UNIFAG parameters agree excellently with the experimental data in this work and in literature. These results are useful in the research on DMG and diphenyl carbonate synthesis by transesterification in design of reactor and distillation tower.

关键词： unifac 气-液平衡化学性质毒性环境污染分子结构甲醇

unifac基团贡献法预测混合制冷剂的气液相平衡

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化工学报 2005年第10期56卷 1832-1836页

作者：吴献忠崔晓钰李美玲上海冷气机厂上海理工大学热工程研究所上海200093 上海理工大学热工程研究所

将unifac基团贡献法成功地应用于HFCs混合制冷剂的气液相平衡热力学性质的预测.根据资料拟合得到了CH2、CF2、F三个主基团的相互作用参数,用拟合的基团相互作用参数预测了新工质对R32/R227ea、R227ea/R134a和R152a/R227ea及三元混合制冷... 详细信息

将unifac基团贡献法成功地应用于HFCs混合制冷剂的气液相平衡热力学性质的预测.根据资料拟合得到了CH2、CF2、F三个主基团的相互作用参数,用拟合的基团相互作用参数预测了新工质对R32/R227ea、R227ea/R134a和R152a/R227ea及三元混合制冷剂R32/R125/R134a的气液相平衡数据,并与实验进行了对比,两者基本吻合.本工作为今后HFCs混合制冷剂替代和制冷系统研究提供了极有推广价值的物性计算方法和数据,满足了新工质工程设计的要求.

关键词： unifac 基团贡献法气液相平衡混合制冷剂新工质

Vapor-Liquid Equilibrium of Copolymer＋ Solvent Systems： Experimental Data and Thermodynamic Modeling with New unifac Groups

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Chinese Journal of Chemical Engineering 2008年第4期16卷 605-611页

作者： Roégrio A.G.Sé Martín Aznar School of Chemical Engineering State University of Campinas UNICAMP EO. Box 6066 13081-970 Campinas- SP Brazil

为共聚物解决方案的蒸汽液体平衡(VLE ) 数据为几化学进程是必要的。然而，为在出版报告的共聚物答案的 VLE 数据是稀罕的。在这研究，为二进制系统 copolymer+solvent 的试验性的 VLE 数据用一台 gravimetric 吸着仪器被获得。学习系统... 详细信息

为共聚物解决方案的蒸汽液体平衡(VLE ) 数据为几化学进程是必要的。然而，为在出版报告的共聚物答案的 VLE 数据是稀罕的。在这研究，为二进制系统 copolymer+solvent 的试验性的 VLE 数据用一台 gravimetric 吸着仪器被获得。学习系统是 hexane+poly (21% acrylonitrile-co-butadiene ) ， hexane+poly (33% acrylonitrile-co-butadiene ) ， hexane+poly (51% acrylonitrile-co-butadiene ) ， hexane+poly (23% styrene-co-butadiene ) ， hexane+poly (45% styrene-co-butadiene ) ，并且 benzene+poly (44% styrene-co-methyl methacrylate ) 在范围 50 鈥 ? 0 掳 C。试验性的数据为活动系数与 unifac 和 Elbro-FV 组贡献模型一起被相关。功能的组的二个集合被用来在共聚物代表单体：文学组和新建议的组。在试验性、计算的集体部分之间的吝啬的偏差大约 2.4% 与 Elbro- FV 并且当这些组在这建议学习被使用时， 13.3% 与钟一起被观察，并且 3.5% 为 Elbro-FV 并且 13.2% 为钟，文学什么时候组织，被使用。

关键词：共聚物-溶剂体系气液平衡 unifac 热力学模型实验研究

Liquid phase equilibrium of phenol extraction from bio-oil produced by biomass pyrolysis using thermodynamic models

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Chinese Journal of Chemical Engineering 2019年第2期27卷 391-399页

作者： Dewi Selvia Fardhyanti Bayu Triwibowo Heri Istanto Muhammad Khusni Anajib Amalia Larasati Windy Oktaviani Department of Chemical Engineering Faculty of Engineering Universitas Negeri Semarang

Utilization of biomass as a new and renewable energy source is being actively conducted by various parties. One of the technologies for utilizing or converting biomass as an energy source is pyrolysis, to convert biomass into a more valuable product which is bio-oil. Bio-oil is a condensed liquid from the vapor phase of biomass pyrolysis such as coconut shells and coffee shells. Biomass composition consisting of hemicellulose, cellulose, and lignin will oxidize to phenol which is the main content in bio-oil. The total phenolic compounds contained in bio-oil are 47.03%(coconut shell) and 45%(coffee shell). The content of phenol compounds in corrosive bio-oils still quite high, the use of this bio-oil directly will cause various difficulties in the combustion system due to high viscosity, low calorific value, corrosivity, and instability. Phenol compounds have some benefits as one of the compounds for floor cleaners and disinfectants which are contained in bio-oil.The correlation between experimental data and calculations shows that the UNIQUAC Functional-group Activity Coefficients(unifac) equilibrium model can be used to predict the liquid–liquid equilibrium in the phenol extraction process of the coconut shell pyrolysis bio-oil. While the Non-Random Two Liquid(NRTL) equilibrium model can be used to predict liquid–liquid equilibrium in the extraction process of phenol from bio-oil pyrolysis of coffee shells.

关键词： Biomass Pyrolysis Bio-oil unifac NRTL

Liquid-Liquid Equilibria of Water + Butyric Acid + Nonanol Ternary System

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中国化学工程学报：英文版 2004年第5期12卷 696-699页

作者： S.Ismail Kirbaslar Sema Yüksel Erol Ince Ismail Boz Istanbul University Engineering Faculty Chemical Engineering Department 34320 Avcilar Istanbul TurkeyMak-Plast Mahmutbey TasocaglYolu No. 7 34560 Bagcilar Istanbul TurkeyIstanbul University Engineering Faculty Chemical Engineering Department 34320 Avcilar Istanbul TurkeyIstanbul University Engineering Faculty Chemical Engineering Department 34320 Avcilar Istanbul Turkey

Liquid-liquid equilibrium (LLE) data for the water + butyric acid + nonanol system have been determined experimentally at the temperatures of 298.15 K, 308.15 K and 318.15 K. Tie-line compositions were correlated by Othmer-Tobias method. The universal quasichemical functional group activity coefficient (unifac) and modified unifac methods were used to predict the phase equilibrium in the system using the interaction parameters between CH3, CH2, COOH, OH and H2O functional groups. Distribution coefficients and separation factors were evaluated for the immiscibility region.

关键词： unifac 液液平衡丁酸三相 OH CH

Modeling of Mass Transfer in Nonideal Multicomponent Mixture with Maxwell-Stefan Approach

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Chinese Journal of Chemical Engineering 2010年第3期18卷 362-371页

作者：宋一鸣宋金荣龚明曹彬杨燕红马晓迅 School of Chemical Engineering Northwest University Xi'an 710069 China Chemical Engineering Research Center of the Ministry of Education for Advanced Use Technology of Shanbei Energy Xi'an 710069 China

The Intalox metal tower packing was used to simulate an industrial relevant extractive distillation column for purifying azeotropic multicomponent mixture.In order to explain the inconsistencies in the modeling of transfer process in nonideal multicomponent distillation column,a method was developed with equilibrium stage models(EQ)and non-equilibrium model(NEQ)incorporated with Maxwell-Stefan diffusion equations in the framework of AspenONE  simulator.Dortmund Modified unifac(unifac-DMD)thermodynamic model was employed to estimate activity coefficients.In addition,to understand the reason for the diffusion against driving force and the different results by EQ and NEQ models,explicit investigations were made on diffusion coefficients, component Murphree efficiency and mass transfer coefficients.The results provide valuable information for basic design and applications associated with extractive distillation.

关键词：多组分非理想混合建模 unifac 萃取精馏塔传质扩散方程非平衡模型

Experimental results for the vapor-liquid equilibria of 0(formaldehyde+1,3,5-trioxane+methanol+salt+water)systems and comparison with predictions

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Chinese Journal of Chemical Engineering 2021年第4期34卷 291-300页

作者： Xianming Zhang Mengchen Li Yufeng Hu Zhichang Liu Shuqin Mo State Key Laboratory of Heavy Oil Processing and High Pressure Fluid Phase Behavior&Property Research Laboratory China University of PetroleumBeijing 102249China School of Chemical Engineering Ordos Institute of TechnologyOrdos 017000China PetroChina Petrochemical Research Institute Science Base PetroChina Beijing 102206China

The salt effect on the vaporliquid phase equilibrium(VLE)of solvent mixtures is of significant interest in the industrial production of 1,3,5trioxane.Experimental data for the VLE of quinary systems(formaldehyde+1,3,5trioxane+methanol+salt+water)and their ternary subsystems(formaldehyde+salt+water),(1,3,5trioxane+salt+water),and(methanol+salt+water)were systematic measured under atmospheric pressure.The salts considered included KBr,NaNO_(3),and CaCl_(2).The extended unifac model was used to describe the VLE of the saltcontaining reactive mixtures.The model parameters were determined from the experimental VLE data of ternary systems or obtained from the literature,and then were used to predict the VLE of systems(1,3,5trioxane+KBr+water),(methanol+KBr+water),(formaldehyde+KBr+water),and(formaldehyde+1,3,5trioxane+methanol+salt+water)with salt=KBr,NaNO_(3),and CaCl_(2).The predicted results showed good agreements with the measured results.Furthermore,the model was used to uncover the salt effect on the VLE of these multisolvent reactive systems.

关键词： Vapor liquid equilibria Reactive distillation Activity coefficient 1,3,5-Trioxane production unifac Salt effect

Thermodynamic Performances of[mmim]DMP/Methanol Absorption Refrigeration

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Journal of Thermal Science 2012年第6期21卷 557-563页

作者： Wei Chen Shiqiang Liang Yongxian Guo Keyong Cheng Xiaohong Gui Dawei Tang Institute of Engineering Thermophysics Chinese Academy of Sciences Beijing 100190 China Graduate University of Chinese Academy of Sciences Beijing 100049 China

In order to study the theoretical cycle characteristic of [mmim]DMP(1-methyl-3-methylimidazolium dimethylphosphate)/methanol absorption refrigeration,the modified unifac group contribution model and the Wilson model are established through correlating the experimental vapor pressure data of [mmim]DMP/methanol at T=280～370K and methanol mole fraction x=0.529～0.965.Thermodynamic performances of absorption refrigeration utilizing [mmim]DMP/methanol,LiBr/H2O and H2O/NH3 are investigated and compared with each other under the same operating conditions.From the results,some conclusions are obtained as follows:1)the circulation ratio of the [mmim]DMP /methanol absorption refrigeration is higher than that of the LiBr/H2O absorption refrigeration,but still can be acceptable and tolerable.2)The COP of the [mmim]DMP/methanol absorption refrigeration is smaller than that of the LiBr/H2O absorption refrigeration,while it is higher than that of the H2O/NH3 absorption refrigeration under most operating conditions.3)The[mmim]DMP/methanol absorption refrigeration are still available with high COP when the heat source temperature is too high to drive LiBr/H2O absorption refrigeration.

关键词：热力学性能 DMP 吸附式制冷甲醇吸收式制冷基团贡献模型 Wilson unifac