Development of the translated-consistent tc-PR and tc-RK cubic equations of state for a safe and accurate prediction of volumetric, energetic and saturation properties of pure compounds in the sub- and super-critical domains

Guennec, Yannis Le; Privat, Romain; Jaubert, Jean‐Noël

doi:10.1016/j.fluid.2016.09.003

Cited by 120 publications

(116 citation statements)

References 35 publications

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“…The use of a constant volume translation could reduce the differences between the experimental and calculated liquid densities. 64,65 However, this approach was not followed as the main goal here is to compare the group-contribution methods.…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

Martins

Carvalho

Palma

et al. 2017

Ind. Eng. Chem. Res.

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The knowledge of critical properties is fundamental in engineering process calculations for the estimation of thermodynamic properties and phase equilibria. A literature survey shows a large number of methods for predicting critical properties of different classes of compounds, but no previous study is available to evaluate their suitability for terpenes and terpenoids. In this work, the critical properties of terpenes and terpenoids were first estimated using the groupcontribution methods of Joback, Constantinou and Gani, and Wilson and Jasperson. These were then used to calculate densities and vapor pressure through the equations of state Peng−Robinson (PR) and Soave−Redlich−Kwong (SRK) and then compared with the experimental values. On other hand, density and vapor pressure experimental data were used to estimate the critical properties directly by the same equations of state (EoSs), allowing a comparison between the two estimation procedures. For this purpose densities for 17 pure terpenes and terpenoids were here measured at atmospheric pressure in the temperature range (278.15 to 368.15) K. Using the first approach, the best combination is the Joback's method with the Peng−Robinson EoS, despite the high relative deviations found for vapor pressure calculations and difficulties to predict density at low temperatures. Following the second approach, the set of critical properties and acentric factors estimated are able to adequately correlate the experimental data. Both equations show a similar capability to correlate the data with SRK EoS presenting a global %ARD of 3.16 and 0.62 for vapor pressure and density, respectively; while the PR EoS presented 3.61 and 0.66, for the same properties, both giving critical properties estimates also closer to those calculated by the Joback method, which is the recommended group-contribution method for this type of compounds.

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Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

Martins

Carvalho

Palma

et al. 2017

Ind. Eng. Chem. Res.

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“…This function, given below, was developed especially for polar compounds and has three adjustable parameters. Although it is non-consistent [38][39][40] , its accuracy has been demonstrated.…”

Section: Correlation Of the Measured Data With The Pr Eos And Ws Miximentioning

confidence: 99%

Vapor–Liquid Equilibria of the CH₄ + CO₂ + H₂S Ternary System with Two Different Global Compositions: Experiments and Modeling

Théveneau

Baudouin³

et al. 2020

J. Chem. Eng. Data

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The vapor-liquid equilibrium for two mixtures containing methane, carbon dioxide and hydrogen sulphide was determined experimentally by a static-analytic method. Thirty-one data points were acquired for a range of temperatures from 243 K to 333 K at pressures up to 11 MPa. The measured data were correlated with the Peng Robinson equation of state (EoS) and different mixing rules, which led to the conclusion that a cubic EoS could simultaneously predict the existence of a 3-phase region and 2 critical points on the constant-composition two-phase boundary curve.

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“…Nevertheless, there are no studies comparing the performance of the MC function with that of the original alpha function for modeling mixtures of water and carboxylic acids. It is important to point out that although a common selection, the Soave [7] and the MC alpha functions do not satisfy the consistency test for alpha functions proposed by Le Guennec [6,[17][18][19], this is a requirement to get accurate and physically meaningful results, particularly in the supercritical region.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of the Peng–Robinson and the Cubic-Plus-Association Equations of State in Modeling VLE of Carboxylic Acids with Water

Román‐Ramírez

Leeke

2020

Int J Thermophys

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The performance of the classic Peng-Robinson (PR) and the modern Cubic-Plus-Association (CPA) equations of state were evaluated in modeling isobaric and isothermal vapor-liquid equilibria (VLE) of binary mixtures of carboxylic acids (formic, acetic, propanoic or butanoic) + water. Two functionalities of the alpha term were tested in PR, the original term proposed by Soave and the Matthias-Copeman term specially developed for modeling polar compounds. Within the Soave functionality, two generalized forms of the acentric factor were studied, the original general form and the Robinson and Peng modification for values of the acentric factor larger than 0.491. In addition, the case of PR with fitted parameters from saturated properties (as commonly obtained for modern equations of state) was also evaluated. VLE calculations without the use of a binary interaction parameter are in general more accurate with the modern CPA due to the association term; however, when a binary interaction parameter is used, the performance of the PR versions studied here are on average similar to those of CPA, and in some cases even superior. The original alpha function used in the PR equation and the original generalized form of the acentric factor are the best options for modeling organic acids + water systems when the binary interaction parameter is available. Temperature-dependent binary interaction parameters are provided as a database in modeling these complex systems.

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Development of the translated-consistent tc-PR and tc-RK cubic equations of state for a safe and accurate prediction of volumetric, energetic and saturation properties of pure compounds in the sub- and super-critical domains

Cited by 120 publications

References 35 publications

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

Vapor–Liquid Equilibria of the CH₄ + CO₂ + H₂S Ternary System with Two Different Global Compositions: Experiments and Modeling

Evaluation of the Peng–Robinson and the Cubic-Plus-Association Equations of State in Modeling VLE of Carboxylic Acids with Water

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Development of the translated-consistent tc-PR and tc-RK cubic equations of state for a safe and accurate prediction of volumetric, energetic and saturation properties of pure compounds in the sub- and super-critical domains

Cited by 120 publications

References 35 publications

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

Vapor–Liquid Equilibria of the CH4 + CO2 + H2S Ternary System with Two Different Global Compositions: Experiments and Modeling

Evaluation of the Peng–Robinson and the Cubic-Plus-Association Equations of State in Modeling VLE of Carboxylic Acids with Water

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Vapor–Liquid Equilibria of the CH₄ + CO₂ + H₂S Ternary System with Two Different Global Compositions: Experiments and Modeling