Isothermal Vapor−Liquid Equilibrium for Methanol and 2,3-Dimethyl-1-butene at 343.06 K, 353.27 K, 363.19 K, and 372.90 K

In the last two centuries, equations of state (EoSs) have become a key tool for the correlation and prediction of thermodynamic properties of fluids. They not only can be applied to pure substances as well as to mixtures but also constitute the heart of commercially available computer-aided-process-design software. In the last 20 years, thousands of publications have been devoted to the development of sophisticated models or to the improvement of already existing EoSs. Chemical engineering thermodynamics is thus a field under steady development, and to assess the accuracy of a thermodynamic model or to cross-compare two models, it is necessary to confront model predictions with experimental data. In this context, the importance of a reliable free-to-access benchmark database is pivotal and becomes absolutely necessary. The goal of this paper is thus to present a database, specifically designed to assess the accuracy of a thermodynamic model or cross-compare models, to explain how it was developed and to enlighten how to use it. A total of 200 nonelectrolytic binary systems have been selected and divided into nine groups according to the associating character of the components, i.e., their ability to be involved in a hydrogen bond (the nature and strength of the association phenomena are indeed considered a measure of the complexity to model the thermodynamic properties of mixtures). The methodology for assessing the performance of a given model is then described. As an illustration, the Peng–Robinson EoS with classical van der Waals mixing rules and a temperature-dependent binary interaction parameter (kij ) have been used to correlate the numerous data included in the proposed database, and its performance has been assessed following the proposed methodology.

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Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms

Muñoz-Muñoz

Hsieh

Vrabec

2017

J. Phys. Chem. B

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The three binary mixtures cyclohexane + benzene, cyclohexanol + phenol, and cyclohexylamine + aniline exhibit qualitatively different vapor-liquid phase behavior, that is, azeotropic with a pressure maximum, azeotropic with a pressure minimum, and zeotropic, respectively. Employing molecular modeling and simulation, the COSMO-SAC model, and a cubic equation of state, the root of these effects is studied on the basis of phase equilibria, excess properties for volume, enthalpy, and Gibbs energy as well as microscopic structure. It is found that cyclohexane + benzene is characterized by more pronounced repulsive interactions, leading to pressure maximum azeotropy and a positive excess Gibbs energy. Functionalizing the aliphatic and aromatic rings with one amine group each introduces attractive hydrogen bonding interactions of moderate strength that counterbalance such that the mixture becomes zeotropic. The hydroxyl groups introduce strong hydrogen bonding interactions, leading to pressure minimum azeotropy and a negative excess Gibbs energy.

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Isothermal Vapor−Liquid Equilibrium for Methanol and 2,3-Dimethyl-1-butene at 343.06 K, 353.27 K, 363.19 K, and 372.90 K

Cited by 3 publications

References 13 publications

Isothermal vapor–liquid equilibria for methanol and 2,3-dimethyl-2-butene at 343.15K, 353.15K, 363.15K, 373.15K

Isothermal vapor–liquid equilibria for methanol and 2,3-dimethyl-2-butene at 343.15K, 353.15K, 363.15K, 373.15K

Benchmark Database Containing Binary-System-High-Quality-Certified Data for Cross-Comparing Thermodynamic Models and Assessing Their Accuracy

Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms

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