Biomass pyrolysis oil is considered to be a promising alternative to fossil energy for the synthesis of high value-added chemicals and fuels. 2-Methoxy-4-methyl phenol (MMP), 4-ethylphenol (EP), 3,5-dimethylphenol (DMP), and m-Cresol (MC) are the important phenolic compounds in pyrolysis oil. The investigation of phase equilibrium is crucial to design separation processes. In this work, the isobaric vapor–liquid equilibrium (VLE) experiment, correlation, and estimation of binary systems (cyclohexane + MMP/EP/DMP/MC) were investigated. The experimental data were verified by the Herington test and van Ness test, and all were thermodynamically consistent entirely. The binary energy interaction parameters were obtained by correlating the experimental data using NRTL, Wilson, and UNIQUAC activity coefficient models. The average absolute relative deviations (ARD %) of T, x1, and y1 correlated by NRTL, Wilson, and UNIQUAC models for four binary systems are below 0.2. In addition, the VLE data were correlated and estimated by the UNIFAC-DMD model. The new interaction parameters of the C–CH2 group in the UNIFAC-DMD model were obtained and used to estimate cyclohexane + DMP systems. The ARD % of T and y1 for cyclohexane + DMP systems were 1.02 and 0.43, respectively. The estimation accuracy of UNIFAC-DMD with new parameters was significantly improved.
Xia Yin,Chaochen Du,Jingjing Li,Wenbo Jiang,Yigang Ding,Hongmei Du,Zhiping Du,Zhiguo Yan
Carbonate esters and esters were commonly used as solvents, reaction carrier, and additives in organic synthesis, the pharmaceutical industry, and processing industries. Vapor–liquid equilibrium (VLE) data are vital to the separation process or process simulation for separating solvents. Therefore, it is necessary to enrich a VLE database for carbonate esters and esters. In this study, isobaric VLE data for three systems of isopropyl acetate + diethyl carbonate (DEC), sec-butyl acetate + DEC, and DEC + isoamyl acetate at 101.3 kPa were determined for enriching the group interaction parameters for carbonate esters. Meanwhile, the thermodynamic consistencies of the VLE data were tested using the Van Ness method modified by Fredenslund et al. The Wilson, NRTL, and UNIQUAC models were used and found to have good consistency for all binary systems between the experimental and simulated data. At the same time, the VLE data were correlated by the UNIFAC-DMD model to supplement the group parameters for carbonate esters. The average absolute deviation (AAD) of the temperature of the activity coefficient model and the UNIFAC-DMD model is not less than 0.16 K, and the AAD of the vapor phase mole fraction is not less than 0.0016. In addition, azeotropy did not occur in all binary systems.
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