UNIFAC模型关联碳酸酯合成体系的汽液平衡

利用UNIFAC模型对甲醇氧化羰基合成碳酸二甲酯(DMC)体系中的各组分及DMC与苯酚酯交换合成碳酸二苯酯(DPC)体系中的各组分进行了基团划分.根据实验测定的甲醇-DMC、甲醇-草酸二甲酯(DMO)、DMC-DMO、甲醇-苯酚、DMC-苯酚五组二元物系等温汽液平衡数据,拟合了新基团-OCOO-和其他基团间的UNIFAC相互作用参数,扩充了UNIFAC模型的应用范围.与原基团划分的UNIFAC模型关联结果比较,采用新基团划分法推算得到的汽液平衡数据的计算值与实验值偏差较小,说明新基团划分更合理.     

基于Aspen Plus的化工热力学教学——原始UNIFAC及UNIFAC(Dortmund)模型计算活度系数

化工生产中涉及诸多化学物质,仅靠实验手段测定所有溶液的性质是不可能的。UNIFAC作为一种半经验的基团贡献法,是在缺少实验数据的情况下,预测活度系数及相平衡的有效方法。采用 Aspen Plus软件,选择原始 UNIFAC模型及 UNIFAC(Dortmund)模型计算液体混合物组分活度系数,能够有效简化计算过程,提高教学效率,对于提高学生的应用能力、加深学生对概念的理解也有重要作用。     

UNIFAC基团贡献法研究及应用进展

UNIFAC 基团贡献法是推箅组分活度系数应用最广泛的模型之一.介绍了UNIFAC基团贡献法的研究进展,分析了UNIFAC模型在气液平衡(气体溶解度、纯组分的蒸汽压、典型气液平衡预测)、液液平衡(液体混合物的表面张力、萃取精馏体系、聚合物溶液粘度的推算、典型液液平衡预测)、固液平衡(同分异构体的平衡体系、固体溶解度的计算)体系的应用领域及其局限性,并针对UNIFAC基团贡献法存在的问题,提出UNIFAC基团贡献法的研究方向和具体的研究内容.     

合成硝基麝香三元体系的固液平衡

通过试验测定了合成硝基麝香二元体系的固液平衡数据，回归并修正了UNIFAC模型的相互作用参数，使UNIFAC模型具有更高的预测功能;为了评价修正后的UNIFAC模型对合成硝基麝香三元体系的预测功能，利用试验测定的溶解度数据和修正后的UNIFAC模型计算值进行了比较，结果表明相互作用参数的修正是理想的.     

石油富萘馏分中萘的溶解度测定及预测

采用零过冷度法实验测定了石油萘馏分的凝固点 ,做出了萘的溶解度曲线 ,并用UNIFAC模型及修正UNIFAC模型对溶解度进行了预测。在萘质量分数大于 16 %、对应凝固点约在 0℃以上时 ,用原UNIFAC模型按馏分的实际组成对石油萘馏分的溶解度进行预测可得到较为满意的结果。该估算萘在石油馏分中溶解度的方法可用于指导生产     

UNIFAC功能团法推算汽—液平衡及其计算机应用

详细地介绍了UNIFAC功能团法推算汽-液平衡的模型及方法;收集了最新基因参数,并增补和修改了一些基团参数;扩大了应用范围;给出了UNIFAC功能团法推算汽-液平衡的计算框图及BASIC程序;因本程序没有使用特殊强功能语句,做可应用于各种微机及袖珍机上,亦可在业已普及的PC-1500机上直接运行。本刊曾在今年的第1期上刊登过ASOG模型的计算程序,现再介绍更为通用的UNIFAC法以计算非理想落液的活度系数。有机化合物的精馏分离,经常遇到的是非理想溶液;设计精馏塔时往往苦于缺乏实验数据,此时则可借助本法以求取活度系数。     

UNIFAC模型的应用和发展

本文就参数增订,应用范围扩大和模型修正三方面简略评述了UNIFAC模型的应用和发展,最后论及将该模型与状态方程相结合推广应用于高压流体相平衡所做的尝试     

UNIFAC模型参数的增补和修订—新编(1987年)UNIFAC模型参数表

本文将模型原作者自1975年至1987年期间历年对 UNIFAC 参数所做的增补和修订工作予以汇总,构成新编(1987年)UNIFAC 漠型参数表,同时还涉及近年来其它文献上发表的一些 UNIFAC 模型参数。     

国内化学工程文献摘要

<正> 本文就参数增订、应用范围扩大和模型修正三方面简略评述了UNIFAC模型的应用和发展,最后论及将该模型与状态方程相结合推广应用于高压流体相平衡所做的尝试。     

官能团模型在非理想溶液汽-液平衡和精馏计算中的应用——UNIFAC和Wilson模型的比较

本文对28个二元和多元系统试验了UNIFAC模型的应,并对该模型在汽-液平衡和精馏计算中所得的结果作一介绍和分析,从而对该模型的实际应用价值作出了估计。     

Effect of activity coefficient models on predictions of secondary organic aerosol partitioning

Several available models for predicting organic aerosol activity coefficients are compared by examining their effect on predictions of secondary organic aerosol (SOA) concentrations and aerosol water uptake in laboratory and atmospheric systems. Activity coefficient models studied include Ideal behavior, the Wilson and NRTL equations, and UNIFAC in standard form, with revised interaction parameters, and with no temperature dependence. Wilson and NRTL binary interaction parameters were fit from UNIFAC predictions of activity coefficients. SOA model simulations were performed for different combinations of primary organic aerosol (POA) composition, SOA composition, and relative humidity. All of the activity coefficient methods predict similar results for mixtures of similar components, but for highly dissimilar aerosol mixtures, the Ideal, Wilson and NRTL models tend to predict higher SOA concentrations and aerosol water uptake compared to UNIFAC. Different versions of UNIFAC gave nearly identical results for most scenarios. Computational requirements are lowest for Ideal, followed by Wilson, and then NRTL and UNIFAC models.     

Application of UNIFAC models for prediction of vapor-liquid and liquid-liquid equilibria relevant to separation and purification processes of crude biodiesel fuel

Vapor-liquid equilibrium (VLE) of the methanol-biodiesel (BDF)/glycerin binary system and liquid-liquid equilibrium (LLE) of the water-BDF binary system and the methanol-BDF-glycerin and methanol-water-BDF ternary systems were predicted using several UNIFAC models: the latest original UNIFAC model, Kikic’s model, Fornari’s model, Dortmund-UNIFAC model, and LLE-UNIFAC model. The former VLE and latter LLE are used to design methanol recovery processes and separation and purification processes of crude BDF, respectively. Unfortunately, LLE data on the water-BDF binary system was not available. Instead, solubility of water in fatty acid methyl ester (one of the BDF constituents) was measured. By examining the deviation between predicted and experimental results, we determined which of the UNIFAC models was more useful for the design of those processes as follows: either the original UNIFAC model or Dortmund-UNIFAC model should be used for the methanol recovery process. The LLE-UNIFAC model and Dortmund-UNIFAC model were more useful for the recovery and water-washing processes of crude BDF and purification process of water-washed BDF, respectively.     

Solubilities of anthracene,fluoranthene and pyrene in organic solvents: Comparison of calculated values using UNIFAC and modified UNIFAC (Dortmund) models with experimental data and values using the mobile order theory

The solubility of anthracene in 43 organic solvents, fluoranthene (45 solvents) and pyrene (30 solvents) has been calculated using UNIFAC and Modified UNIFAC (Dortmund) models to estimate the activity coefficient of the solute. It was found that both UNIFAC and Modified UNIFAC described better the solubilities in polar solvents like alcohols, ketones, esters and ethers than in nonpolar solvents like alkanes and aromatic hydrocarbons. UNIFAC and the Mobile Order Theory supplement each other well in calculating the solubilities, which means that one can choose the right model depending on the solvent one is using.     

聚二甲基硅氧烷/溶剂体系气液平衡研究

采用气液色谱法测定了聚二甲基硅氧烷（ＰＤＭＳ）和９种溶剂在５８～１８０℃范围内,７个不同温度下无限稀溶剂活度系数和Ｆｌｏｒｙ－Ｈｕｇｇｉｎｓ相互作用参数。应用ＵＮＩＦＡＣ和ＵＮＩＦＡＣ－ＦＶ模型对ＰＤＭＳ／烃溶剂体系无限稀溶剂活度系数进行了估算。结果表明,ＵＮＩＦＡＣ－ＦＶ模型能较好地预测ＰＤＭＳ／烃溶剂体系无限稀溶剂活度系数。     

A group-contribution,continuous-thermodynamics framework for calculation of vapor-liquid equilibria

Continuous thermodynamics is extended to the calculation of vapor-liquid equilibria with UNIFAC. For many mixtures of discrete compounds, the UNIFAC model is an efficient method for calculating vapor-liquid equilibria of systems when experimental data are scarce or non-existent. Such constraints are especially important in continuous mixtures. The continuous distribution is characterized by model compounds chosen to reproduce the TBP analysis. The UNIFAC model is extended to systems including several gases, and the new parameters for several light gases are given. The new algorithm is described in detail. Sample calculations are shown for several semi-continuous systems.     

UNIFAC基团贡献法对合成硝基麝香固液平衡的研究

应用UNIFAC基团贡献法研究了合成硝基麝香物系在乙酸乙酯、乙腈、环己烷等溶剂中的溶解度。通过麝香物系在多种溶剂中的二元相平衡的实验数据对UNIFAC交互作用参数进行了回归修正,并利用这些交互作用参数预测了大量麝香的二元、三元的固液平衡,与实验值比较,证明参数修正的结果是理想的,误差在允许范围之内,能满足合成硝基麝香体系固液平衡计算的需要。     

UNIFAC模型在粗蒽分离中的应用

根据相平衡原理，并结合ＵＮＩＦＡＣ模型，建立了固液平衡条件下求取溶质在溶剂中溶解度的方法。该模型用于蒽、菲溶解度的推算，计算结果与实验值吻合较好。     

Application of UNIFAC to vegetable oil-alkane mixtures

The prediction of the vapor-liquid equilibria of vegetable oil-hexane mixtures is studied. Activity coefficients are calculated by the UNIFAC model. Different entropic contributions to activity coefficients from the literature are analyzed. These modifications improve the performance of the original UNIFAC model in vapor-liquid equilibrium calculations.