Print Email Facebook Twitter CO2 Capture with Ionic Liquids: Experiments and Molecular Simulations Title CO2 Capture with Ionic Liquids: Experiments and Molecular Simulations Author Ramdin, M. Contributor Vlugt, T.J.H. (promotor) De Loos, T.W. (promotor) Faculty Mechanical, Maritime and Materials Engineering Department Process and Energy Date 2015-12-01 Abstract In this thesis, we investigated the potential of physical ILs for CO2 capture at pre-combustion and natural gas sweetening conditions. The performance of ILs with respect to conventional solvents is assessed in terms of gas solubilities and selectivities. The work discussed in this thesis consists of two parts. The first part deals with experimental determination of gas solubilities in ILs, while in the second part molecular simulations are used to predict gas solubilities in physical solvents. In Chapter 2, a comprehensive review of CO2 capture with ILs is presented. In Chapter 3, the experimental results of pure CO2 and CH4 solubilities in many different kinds of ILs are reported. Ideal CO2/CH4 selectivities are derived from the experimental data and a comparison with conventional solvents is provided. In Chapter 4, the experimental results on the solubility of CO2/CH4 gas mixtures in ILs is discussed. Real CO2/CH4 selectivities are derived from this mixed-gas solubility data. In Chapter 5, Monte Carlo (MC) molecular simulations are used to predict the solubility of natural gas components in ILs and Selexol. In Chapter 6, MC simulations are used to compute the bubble points of CO2/CH4 gas mixtures in ILs. In Chapter 7, MC simulations are used to compute the solubility of the pre-combustion gases CO2, CH4, CO, H2, N2 and H2S in an IL. Separation selectivities relevant for the pre-combustion process are derived from the MC data and a comparison with experimental data is provided. In Chapter 8, a novel Monte Carlo method is developed to study the reactions of CO2 with aqueous monoethanolamine (MEA). The so-called Reaction Ensemble Monte Carlo method in combination with the Continuous Fractional Component technique (RxMC/CFC) is used to compute the equilibrium speciation of all relevant species formed during the chemisorption process of CO2 with aqueous MEA solutions. The computed speciation results are compared with available experimental data. Finally, Chapter 9 provides a detailed comparison of gas solubilities in ILs with respect to the conventional solvents Selexol, Purisol, Rectisol, propylene carbonate, and sulfolane. Subject CO2 capturenatural gas sweeteninggas solubilityMonte Carlo simulations To reference this document use: https://doi.org/10.4233/uuid:b6ed1913-75b8-44c4-8e6e-4d8744917b84 ISBN 978-94-6186-555-7 Part of collection Institutional Repository Document type doctoral thesis Rights (c) 2015 Ramdin, M. Files PDF thesis-Ramdin.pdf 6.24 MB Close viewer /islandora/object/uuid:b6ed1913-75b8-44c4-8e6e-4d8744917b84/datastream/OBJ/view