Multiphase Equilibrium Calculations from Soave Equation of State with Chang-Twu/UNIFAC Mixing Rules for Mixtures Containing Water, Alcohols, and Esters

Hong, Gui-Bing; Hsieh, Cheng-Ting; Lin, Ho-mu; Lee, Ming‐Jer

doi:10.1021/ie202456v

Cited by 5 publications

(8 citation statements)

References 37 publications

(47 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…There have been several articles evaluating the predictive capability of polynomial functions for the thermodynamic properties of pure fluids or the VLE, liquid–liquid equilibria (LLE), and vapor–liquid–liquid equilibria (VLLE) of mixtures, such as those by Kleiman et al (2002), Luo et al (2008), Hong et al (2012), and Young et al (2016) . In addition, Mathias (1994) made an in-depth analysis of the advantages and disadvantages of the Stryjek–Vera (1986) alpha functions in cubic EoS.…”

Section: General Overview Of the Alpha Functionmentioning

confidence: 99%

“…19,32−36 Although the Soave's 1972 alpha function has the defects mentioned above, it is still widely used in the simulation and design of chemical and petroleum processes because the turning temperature is often higher than the maximum temperature in real applications. 28,32,37 For example, the turning temperatures of RK Soave's alpha function for n-alkanes (C 1 −C 20 ), cycloalkanes (C 5 −C 8 ), and aromatics (from benzene to naphthalene) were around 1800, 1300, and 2100 K, respectively, and for the polar compounds (methanol, ethanol, acetone, and water), the extrema were about 1500−2600 K. 32,38 There have been several articles evaluating the predictive capability of polynomial functions for the thermodynamic properties of pure fluids or the VLE, liquid−liquid equilibria (LLE), and vapor−liquid−liquid equilibria (VLLE) of mixtures, such as those by Kleiman et al (2002), 39 Luo et al (2008), 40 Hong et al (2012), 9 and Young et al (2016). 36 In addition, Mathias (1994) 10 made an in-depth analysis of the advantages and disadvantages of the Stryjek−Vera (1986) alpha functions in cubic EoS.…”

Section: General Overview Of the Alpha Functionmentioning

confidence: 99%

“…The attractive term is a significant factor that influenced the prediction of the saturated vapor pressure. , In 1949, Redlich and Kwong first modified the van der Waals (VDW) EoS by introducing a reduced temperature function to the attractive term. Wilson in 1964 proposed an alpha function with physical properties and reduced temperature as variables, but the prediction of the vapor pressures of pure fluids was poor, and this concept was ignored for a long time, , until Soave proposed a generalized alpha function in 1972 . Soave’s 1972 alpha function was a qualitative leap in the modification of the EoS and gave direction for the modification and development of the EoS.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Research into the Polynomial Alpha Function for the Cubic Equation of State

Zhao

Sun

et al. 2018

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Alpha functions usually aim at predicting the thermodynamic properties of specific compounds in a limited range of reduced temperatures. The differences between polynomial alpha functions are mainly the functional forms and the parameter correlations. In this work, the functional forms, the parameter correlations, and the scope of 64 polynomial alpha functions are reviewed. The inherent relationships between the polynomial alpha functions as well as developing trends are also discussed. These functions were modified by changing the coefficients, exponents, or variable terms. The parameter formulas were re-correlated with the acentric factors or the other natural parameters. In recent years, research into polynomial alpha functions has mainly focused on reservoir fluids, and the alpha functions have been modified by adding characteristic constants of pseudocomponents to the equations or the parameter correlations. The Soave-type function has significant research value and will influence the development of polynomial alpha functions in the coming years.

show abstract

Section: General Overview Of the Alpha Functionmentioning

confidence: 99%

Section: General Overview Of the Alpha Functionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Research into the Polynomial Alpha Function for the Cubic Equation of State

Zhao

Sun

et al. 2018

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

show abstract

“…Kundu and Banerjee used the conductor-like screening model with segment activity coefficients (COSMO-SAC) to compute the activity coefficients used in VLLE predictions for eight systems. Hong et al calculated VLLE for mixtures consisting of water, alcohols, and esters. They used different versions of the Soave–Redlich–Kwong (SRK) EoS and Chung–Twu mixing rules that applied the universal functional activity coefficient (UNIFAC) method for the calculation of the excess molar Gibbs free energy.…”

Section: Introductionmentioning

confidence: 99%

“…Two of them used the mixing rules developed by Chung and Twu and differed in the method of the G E calculation. The first one (described in ref ) computed G E by the Lyngby version of the UNIFAC method (TC-L), whereas the second used the Dortmund version of this method (TC-D). The two remaining methods were the predictive Soave–Redlich–Kwong (PSRK) and linear combination of Vidal and Michelsen mixing rules (LCVM) models.…”

Section: Introductionmentioning

confidence: 99%

Calculation of Vapor–Liquid–Liquid Equilibria at Atmospheric and High Pressures

Wyczesany

2014

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Numerical values of the NRTL equation parameters for calculation of the vapor−liquid−liquid equilibria (VLLE) at atmospheric pressures for 27 ternary mixtures are presented. These values were fitted to the experimental VLLE and vapor− liquid equilibrium (VLE) data to describe simultaneously, as accurately as possible, VLE and liquid−liquid equilibria (LLE). Coefficients obtained in this manner allow calculation of the VLLE and VLE of ternary mixtures and binary subsystems with sufficient accuracy. In the case of VLLE, the model, called NRTL-VLL, usually gives mean deviations between the calculated and measured component concentrations of less than 1.3 mol %. Average deviations of the calculated and measured temperatures (or pressures) for most of the mixtures did not exceed 0.45 K (or 3%). Simultaneously, the model calculates the VLE of the homogeneous part of the considered ternary systems and their binary subsystems with good or fairly good accuracy. VLLE calculations were also carried out for four models based on equations of state (EoS). They predicted the VLLE much less accurately than the NRTL-VLL model. For VLLE calculations at high pressures (six systems), the Wong and Sandler model was used in which the coefficients k ij were equal to 0 and the G E value was calculated with the NRTL equation. The parameters of this equation were fitted to the experimental VLLE data. This model, called WS-NRTL, describes VLLE with high accuracy. In most cases, the mean deviations between the calculated and measured component concentrations in the gas phase and the two liquid phases did not exceed 1 mol %, and the average deviations between the calculated and measured pressures were lower than 3%. For two mixtures at high pressure, the another method presented in the literature was also tested. This method used the Wong− Sandler model in which G E was calculated by the UNIFAC method and the coefficients k ij in the mixing rule were fitted to the experimental binary VLE data. This model showed a quite good accuracy but was less precise than the presented WS-NRTL method.

show abstract

New Alpha Functions for the Peng–Robinson Cubic Equation of State

et al. 2022

View full text Add to dashboard Cite

The alpha function is an important part of the attractive term of cubic equation of state (EoS), which affected the predictive accuracy of thermodynamic properties. In this paper, four new alpha functions (Alpha Function-1 to Alpha Function-4) were proposed for the Peng−Robinson (PR) EoS. The proposed alpha functions and their derivatives satisfied the requirements of the thermodynamic consistency test. The four alpha functions with PR EoS were used to predict the thermodynamic properties of 11 kinds of compounds, the average relative deviation (ARD) of Alpha Function-1 and Alpha Function-2 for the prediction of vapor pressures was 0.57%, and the ARDs of Alpha Function-3 and Alpha Function-4 were 0.44 and 0.38%, respectively. The ARDs of Alpha Function-4 for the estimation of enthalpy of vaporization, liquid volume, and liquid isobaric heat capacity of seven kinds of compounds were 1.46, 7.54, and 7.59%, respectively. The proposed three-parameter alpha functions were more accurate than the twoparameter function for the prediction the vapor pressure and enthalpy of vaporization of pure compounds. However, any alpha function used in the attractive term of PR EoS had great deviations for the estimation of liquid volume and isobaric heat capacity.

show abstract

Multiphase Equilibrium Calculations from Soave Equation of State with Chang-Twu/UNIFAC Mixing Rules for Mixtures Containing Water, Alcohols, and Esters

Cited by 5 publications

References 37 publications

Research into the Polynomial Alpha Function for the Cubic Equation of State

Research into the Polynomial Alpha Function for the Cubic Equation of State

Calculation of Vapor–Liquid–Liquid Equilibria at Atmospheric and High Pressures

New Alpha Functions for the Peng–Robinson Cubic Equation of State

Contact Info

Product

Resources

About