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  • Katherine Hollingsworth

Upcoming Webinar: Molecular Simulations for Improved Process Modeling of an Acid Gas Removal


Upcoming Webinar

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.

Register Now


Live Webinar Dates

Tuesday, August 31st: 10:00 PDT (USA) 13:00 EDT (USA) 19:00 CEST (EUROPE)

Wednesday, September 1st: 07:00 PDT (USA) 10:00 EDT (USA) 15:00 GMT (EUROPE) 16:00 CEST (EUROPE) 19:30 IST (INDIA) Thursday, September 2nd: 08:00 CEST (EUROPE) 11:30 IST (INDIA) 14:00 CST (CHINA) 15:00 JST (JAPAN)

Join us after the presentation for a live Q&A session.


Dr. Marianna Yiannourakou Dr. Marianna Yiannourakou is the Director of Product Management at Materials Design. Marianna is an experienced simulator of fluids and soft matter and is a leader in the creation of innovative, high-quality software for property prediction. Marianna holds a Chemical Engineering PhD from the National Technical University of Athens and is widely published in fluid and condensed matter simulation.

Dr. Xavier Rozanska

Xavier Rozanska has been a researcher at Materials Design, SARL for 10 years. He is an expert in modeling and numerical calculations and has published around 60 articles. He completed his doctoral thesis under the supervision of Rutger van Santen in 1998-2002 in Eindhoven, before working with Joachim Sauer in Berlin and Philippe Sautet in Lyon among others.



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