Modeling of Solid-Liquid Equilibrium in Nitrobenzene and Para-Xylene Mixtures
Solid-liquid mixtures are very important for the study of molecular interactions that describe the thermodynamic properties of the components. The objective of this work was to determine the behavior of the nitrobenzene and para-xylene mixtures by means o
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Abstract Solid-liquid mixtures are very important for the study of molecular interactions that describe the thermodynamic properties of the components. The objective of this work was to determine the behavior of the nitrobenzene and para-xylene mixtures by means of two excess energy models, Margules and Non-Randon TwoLiquid (NRTL), comparing the calculated results with experimental data from the literature. The Margules model, whose parameters varied with temperature, was more accurate than the model that did not consider the temperature variation. The NRTL model was also accurate, presenting only a small deviation in the lower para-xylene compositions, while the ideal case and Margues model with temperature independence presented a large imprecision. Therefore, the two-parameter Margules model with temperature dependence presented the best approximation of the equilibrium system. Keywords Nitrobenzene · Para-xylene · Solid-liquid · NRTL · Margules · Equilibrium
M. Fontana · C. dos Santos Ribas · P. H. Schuck · R. L. Turino · A. Zuber (B) Academic Department of Engineering, Federal University of Technology—Paraná (UTFPR), Francisco Beltrão, Brazil e-mail: [email protected] M. Fontana e-mail: [email protected] C. dos Santos Ribas e-mail: [email protected] P. H. Schuck e-mail: [email protected] R. L. Turino e-mail: [email protected] © The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2021 Y. Iano et al. (eds.), Proceedings of the 5th Brazilian Technology Symposium, Smart Innovation, Systems and Technologies 202, https://doi.org/10.1007/978-3-030-57566-3_36
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1 Introduction In solid-liquid mixtures, crystallization is a process where thermodynamic conditions lead the molecules to approach and group in highly organized structures, reaching a state of solid-liquid equilibrium. Among many ways to describe the solid-liquid equilibrium of a binary system, establishing the parameters of an excess energy model may be satisfactory to represent the behavior of the substances in the mixture. In the phase equilibrium calculations, one of the most important steps is fitting adjustable parameters of activity coefficient models to experimental data [1]. Each model has a certain number of parameters, and their estimation is a common challenging problem. Considering the importance of the study of solid-liquid equilibria, the mixture of xylene and nitrobenzene emerges as an interesting case. Xylenes are light aromatic hydrocarbons derived from petroleum and processed in petrochemical industries. Para-xylene is part of BTXs (benzene, toluene, and xylene), which may be used to react to producing compounds as nitrobenzene [2]. The study of the equilibrium of nitrobenzene and para-xylene may contribute to describing its synthesis [3]. To the best of our knowledge, the solid-liquid equilibrium modeling of nitrobenzene and para-xylene mixtures using the two-suffix Margules and the Non-Random Two-Liquid (NRTL) models was not invest
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