Activity coefficients of associating mixtures by group contribution |
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| Institution: | 1. Research Institute of Petroleum Exploration and Development, PetroChina, Beijing, China;2. Changqing Oilfield Branch Company Oil Production Plant NO.6, PetroChina, Xi''an 710021, China;1. School of Studies in Chemistry, Jiwaji University, Gwalior, 474011, India;2. School of Studies in Environmental Chemistry, Jiwaji University, Gwalior, 474011, India;1. Department of Chemical Engineering, Tarbiat Modares University, P.O. Box 14115-143, Tehran, Iran;2. Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14335-186, Tehran, Iran;1. School of Chemical Engineering, National Technical University of Athens, Athens 15780, Greece;2. Institute of Nanoscience and Nanotechnology, NCSR Demokritos, Athens 15310, Greece;3. Scienomics SARL, Paris 75008, France;1. Key Laboratory of Aerospace Advanced Materials and Performance of Ministry of Education, School of Materials Science and Engineering, Beihang University (BUAA), Beijing 100191, China;2. The Solid Mechanics Research Centre, Beihang University (BUAA), Beijing 100191, China |
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| Abstract: | A group contribution model is presented for the prediction of activity coefficients in associating mixtures. An association term has been added to the traditional UNIFAC residual and combinatorial contributions to the activity coefficients. The association term is based on Wertheim's theory for fluids with highly directed attractive forces, as applied in the SAFT equation, and it follows the group contribution approach proposed by Gros et al. in the GCA-EOS model. Good predictions of both vapor–liquid and liquid–liquid equilibria are achieved, with a set of group interaction parameters determined from infinite dilution activity coefficients. |
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