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

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Customers: go to My Materials Design for access to all webinar slides.

Presented by Dr. Marianna Yiannourakou and Dr. Xavier Rozanska

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 this webinar, 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 about:

  • The use of a) different levels of theory (quantum/classical mechanics), and b) optimized simulation protocols, to calculate a range of physical and chemical properties that govern the absorption of gases in solvents, such as: Henry solubility constants, Gibbs free energies of absorption/reaction, and activation, diffusivity, density, viscosity, thermal conductivity, vaporization enthalpy, and saturation pressure.

  • The comparison of computed properties with available experimental data, and estimate the accuracy of the predicted properties and the applicability range of each method/technique used.

  • The application of the present approach in the perspective of guiding experiment for studies aiming at optimizing solvents for gas treatment.

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