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Development of New Solvents for CO2 Capture Using Molecular Simulations


Tertiary amines are attractive for industrial CO2 capture because they tend to be more energy-efficient and show a higher CO2 absorption capacity than other amines.  One of the current challenges in the CO2 capture industry is identifying tertiary amines with a higher CO2 absorption rate, which is their main weakness. Understanding the relationship between amine structure and properties and CO2 absorption rate is required for efficient amine screening. Despite numerous attempts, including the application of machine learning tools, this goal has been elusive.

Join Frédérick DE MEYER from Total S.E., who has worked with Materials Design Inc. on developing a computational approach based on molecular modeling to predict the CO2 absorption rates in aqueous tertiary amines. The predictions are validated using experimental data. The key to the new model’s excellent accuracy is to include the solvation effects in the computation of the free energy barrier for the reaction of CO2 absorption. The approach is currently being used by Total to guide the experimental screening of amines.


On Demand. Recorded Tuesday, March 23, 2021 8:00 a.m. PDT / 11:00 a.m. EDT / 15:00 GMT / 16:00 CET

Key Learning Objectives

  • Molecular modeling is sufficiently accurate to predict CO2 absorption rates

  • It is possible to improve understanding of and develop models for acid gas absorption

  • Molecular modeling tools focus experiments through efficient digital screening of solvents

DATE: March 23, 2021

TIME: 8:00 a.m. PDT / 11:00 a.m. EDT / 15:00 GMT / 16:00 CET

DURATION: 60 Minutes

Presented by Dr. Frédérick de Meyer, R&D Leader for CO2 Capture, Total S.E. and Dr. Erich Wimmer, Chief Scientific Officer, Materials Design, Inc.

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