Modeling CO2 solubility in Aqueous Methyldiethanolamine Solutions by Perturbed Chain-SAFT Equation of State |
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| Institution: | 1. Department of Chemistry, Durban University of Technology, PO Box 1334, Durban 4000, South Africa;2. Department of Chemistry, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa;3. Material Science Innovation and Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa;1. Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. de México, Mexico;2. Department for the Modelling of Physico-Chemical Processes, Maria Curie-Sklodowska University, Lublin, 20-614, Poland;1. Departamento de Ingeniería Química, Universidad de Concepción, Concepción, Chile;2. Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva, 21007 Huelva, Spain;3. Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, UK;1. Department of Civil, Chemical and Environmental Engineering, University of Genoa, Via Opera Pia 15, 16145 Genoa, Italy;2. Scottish Carbon Capture and Storage, School of Engineering, University of Edinburgh, The King''s Buildings, Mayfield Road, EH9 3JL Edinburgh, UK;1. School of Engineering, Institute for Materials and Processes, The University of Edinburgh, Edinburgh, UK;2. Department of Civil, Chemical, Environmental and Materials Engineering (DICAM), University of Bologna, Via Terracini 28, Bologna, I-4013, Italy |
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| Abstract: | CO2 capture by aqueous alkanolamines treating is one of the prevalent methods to reduce carbon dioxide emissions and to help environmental problems. For realizing more the thermodynamics of the CO2–MDEA–H2O, the PC-SAFT equation of state was used to simulate the absorption of carbon dioxide by MDEA (methyldiethanolamine). A correlation for temperature-dependent binary interaction parameter were calculated by excess enthalpy data for aqueous MDEA at low temperatures (lower than 350 K), and then this binary interaction parameter used to predict phase equilibria of ternary aqueous mixtures of MDEA with carbon dioxide. Smith–Missen algorithm and PC-SAFT EOS have been used to determine concentration of species in chemical equilibrium and physical equilibrium, respectively. In addition, for determining parameter sets of MDEA, vapor pressure and saturated liquid density data were used and different and probable association schemes were considered in parameter estimations. Results show 4(2:2, 0:0) association scheme for MDEA and 4(2:2) association scheme for water have better agreement with binary and ternary VLE experimental data. |
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