Molecular Simulations of CO2 and H2S Absorption by Liquid Solvents
We are actively researching the reaction equilibrium between a gas phase containing CO2 and H2S and reactive liquid solvents. To accomplish this, we utilize Monte Carlo simulations with Brick-CFCMC to compute key thermodynamic parameters like the excess chemical potential of various species. In our investigation, we use CASpy, an open-source software developed within our research group at TU Delft, to determine reaction equilibrium within reactive liquid solvents. Additionally, we perform Molecular Dynamics simulations to analyze the transport properties of aqueous alkanolamine solutions, both with and without the presence of CO2 and H2S.
Chair:
Engineering Thermodynamics
Involved People:
Mert Polat
Dr. Othon Moultos
Prof.dr.ir. T.J.H. Vlugt