Molecular Simulations of Acid Gas Absorption into Aqueous Solvents

Research output: ThesisDissertation (TU Delft)

36 Downloads (Pure)


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.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • Delft University of Technology
  • Vlugt, T.J.H., Supervisor
  • Moultos, O., Supervisor
Award date20 Sept 2024
Print ISBNs978-94-6384-606-6
Publication statusPublished - 2024


  • Acid Gas
  • Monte Carlo (MC)
  • Molecular Dynamics (MD)
  • Absorption
  • Reaction Equilibrium
  • CO2 Capture
  • H2S Capture


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