Print Email Facebook Twitter Molecular Simulations of Acid Gas Absorption into Aqueous Solvents Title Molecular Simulations of Acid Gas Absorption into Aqueous Solvents Author Polat, H.M. (TU Delft Engineering Thermodynamics) Contributor Vlugt, T.J.H. (promotor) Moultos, O. (promotor) Degree granting institution Delft University of Technology Date 2024-09-20 Abstract Molecular simulations predict the thermodynamic and transport properties by computing the interactions between the molecules in a system. These simulations offer practical alternatives to address challenges arising from experimental limitations in measuring Vapor-Liquid Equilibria (VLE) of acid gases at very low partial pressures and the diffusivities in reactive solutions.In this thesis, we investigated how force field-based molecular simulations can be used to compute reaction equilibria and transport properties, relevant for absorption-based CO2 and H2S removal. We introduced novel features to the Brick-CFCMC code and developed a versatile chemical reaction equilibria solver, called CASpy, to compute the concentration of species in any reactive liquid-phase absorption system, including CO2 and H2S absorption in aqueous alkanolamine solutions. We also investigated transport properties of CO2 and H2S in aqueous solutions of two commonly used alkanolamines, MEA and MDEA. Subject Acid GasMonte Carlo (MC)Molecular Dynamics (MD)AbsorptionReaction EquilibriumCO2 CaptureH2S Capture To reference this document use: https://doi.org/10.4233/uuid:e6a80467-7c80-433a-ba6f-6a8b40738805 ISBN 978-94-6384-606-6 Part of collection Institutional Repository Document type doctoral thesis Rights © 2024 H.M. Polat Files PDF dissertation_HMP.pdf 11.3 MB Close viewer /islandora/object/uuid:e6a80467-7c80-433a-ba6f-6a8b40738805/datastream/OBJ/view