Phase equilibria of binary and ternary polymer solutions using modified UNIQUAC-based local composition model
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Phase equilibria of binary and ternary polymer solutions using modified UNIQUAC‑based local composition model Amirhossein Amirsoleymani1 · Hamid Bakhshi1 · Seyed Reza Shabanian1 · Kamyar Movagharnejad1 Received: 26 August 2019 / Accepted: 13 March 2020 © Akadémiai Kiadó, Budapest, Hungary 2020
Abstract In the present research, a modification on UNIQUAC activity coefficient model was done based on the local composition concept. The model was applied for binary and ternary systems containing different polymers and protic solvents. The newly modified model was compared with several local composition models such as Wilson, NRTL, UNIQUAC, polymerNRTL, UNIQUAC-LBY and UNIQUAC-DMD in vapor–liquid. Also, comparison of the model with NRTL, UNIQUAC and UNIQUAC-LBY was done for liquid–liquid equilibrium data. In the presented model, a Freed-FV term was added to activity coefficient expression to consider the free volume effects in the mixture. Also, new surface and volumetric structural parameters were applied for studied alcoholic and aqueous solutions. AARD % of the new model (known as M-UNIQUAC-LBY model) was 1.98% for 28 vapor–liquid equilibrium data set (314 data points) of binary polymer–solvent systems. Moreover, RMSD % of 14 studied liquid–liquid systems in equilibria (155 tie-lines) was equal to 10.6431. The results of presented model were superior to previously presented ones in both VLE and LLE. Therefore, it can be successfully utilized to predict phase equilibria in mixtures, which contain pertinent components for industrial applications. Keywords Local composition · Activity coefficient · Free volume · VLE · LLE · Polymer List of symbols Subscript i Component j Component, phase k Component, tie-line I Component J Component Superscript sat Saturate I Phase one II Phase two Comb Combinatorial Res Residual FV Free volume
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10973-020-09562-6) contains supplementary material, which is available to authorized users. * Hamid Bakhshi [email protected] 1
Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, Iran
h Hard core cal Calculated exp Experimental Parameters y Vapor phase mole fraction of component i x Liquid phase mole fraction of component i w Mass fraction of component i f Fugacity of component i X The segment-based mole fraction of specie I for the poly-NRTL model 𝜇i Chemical potential of component i mI The total number of segments in component I 𝜏ij Binary interaction parameters of model aij Binary model parameter Δgij Interaction energy between molecules i and j 𝜙I Segment mole fraction polymer-NRTL model ′ 𝜙i Different types of volume fraction in component i for the UNIQUAC-DMD model 𝜙fv Free volume fraction of component i i 𝜙hi Hard-core volume fraction of component i 𝜉i Volume fraction of UNIQUAC-LBY model 𝜃i Surface area fraction R Molecular volume parameter of subgroups Q Molecular surface area parameter of subgroups
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