Abstract
Objectives. The purpose of the paper is to compare the adequacy of mathematical models of vapor–liquid equilibrium (VLE) and their ability to reproduce the phase behavior of the ternary system benzene–cyclohexane–chlorobenzene using different experimental data sets to evaluate binary interaction parameters.Methods. The research methodologies were mathematical modeling of VLE in the Aspen Plus V.10.0 software package using activity coefficient models (Non-Random Two-Liquid (NRTL), Wilson) and the Universal quasichemical Functional-group Activity Coefficients (UNIFAC) group model, which allows for independent information. For the benzene–cyclohexane–chlorobenzene ternary system, the use of the NRTL equation is warranted because it provides a better description of the VLE experimental data.Results. The diagram construction of the constant volatility of cyclohexane relative to benzene lines revealed three topological structures. Only one of them can be considered reliable because it corresponds to the experimental data and coincides with the UNIFAC model diagram constructed based on independent UNIFAC model data. The results indicate that to study systems containing components with similar properties, it is necessary to improve the description quality of the available data sets (the relative error should not exceed 1.5%).Conclusions. The reproduction of the thermodynamic features of various manifolds in the composition simplex obtained by processing direct VLE data can be used to supplement the adequacy of the model. For the cyclohexane–benzene–chlorobenzene system, the best NRTL equation parameters are those regressed from the extensive experimental VLE data available in the literature for the ternary system as a whole.
Highlights
The purpose of the paper is to compare the adequacy of mathematical models of vapor–liquid equilibrium (VLE) and their ability to reproduce the phase behavior of the ternary system benzene–cyclohexane–chlorobenzene using different experimental data sets to evaluate binary interaction parameters
The research methodologies were mathematical modeling of VLE in the Aspen Plus V.10.0 software package using activity coefficient models (Non-Random Two-Liquid (NRTL), Wilson) and the Universal quasichemical Functional-group Activity Coefficients (UNIFAC) group model, which allows for independent information
For the benzene–cyclohexane–chlorobenzene ternary system, the use of the NRTL equation is warranted because it provides a better description of the VLE experimental data
Summary
Сравнительный анализ адекватности математических моделей парожидкостного равновесия (ПЖР) и их возможности воспроизводить особенности фазового поведения тройной системы бензол–циклогексан–хлорбензол при использовании разных наборов экспериментальных данных для оценки параметров бинарного взаимодействия. Для системы бензол–циклогексан–хлорбензол обоснован выбор уравнения NRTL, обеспечивающего более высокое качество описания экспериментальных данных ПЖР. Полученные результаты свидетельствуют о том, что при исследовании систем, содержащих близкие по свойствам компоненты, необходимо повышать качество описания имеющихся массивов данных (относительная ошибка не должна превышать 1.5%). Воспроизведение термодинамических особенностей хода различных многообразий в концентрационном симплексе, полученных обработкой прямых данных ПЖР, может служить дополнительной оценкой адекватности модели. Для системы циклогексан–бензол–хлорбензол наилучшим является набор параметров уравнения NRTL, которые оценены по обширным экспериментальным данным ПЖР, имеющимся в литературе для тройной системы в целом. Оценка адекватности моделирования фазовых равновесий на основе различных наборов экспериментальных данных.
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