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Molecular Simulations for Improved Process Modeling of an Acid Gas Removal Unit

Presented by Dr. Marianna Yiannourakou and Dr. Xavier Rozanska

This work was done in collaboration with Dr. Frédérick de Meyer from the LNG & CCUS R&D entity of TotalEnergies S.E.


Gas absorption by organic solvents is of critical importance for many industrial applications such as native and anthropogenic acid gas sweetening. In this work, we assess the maturity of several molecular simulation techniques for applications in gas absorption. In particular, we examine the absorption of H2S, CO2, and CH4 in three solvents: pure water, pure MDEA, and an aqueous MDEA solution.


Join this webinar to learn more about: 


How to apply optimized simulation protocols at different levels of theory to calculate a range of physical and chemical properties that govern the absorption of gases in solvents.  The uses of quantum and classical mechanics approaches will be discussed for the determination of such properties as:

-Henry solubility constants

-Gibbs free energies of absorption/reaction and activation

-Vaporization enthalpy and saturation pressure

-Physical properties such as diffusivity, density, viscosity, and thermal conductivity


The expected accuracy of predicted properties and the applicability range of the simulation methods/techniques presented.

The most effective use of computer simulation techniques for guiding experimental studies and optimizing solvent properties for gas treatment.


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