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Development of New Solvents for CO2 Capture Using Molecular Simulations

Presented by Frédérick de Meyer from Total S.E.

One of the important initiatives in the CO2 capture industry is identifying tertiary amines with high CO2 absorption rates. 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. 

Challenges remain for efficient amine screening.

  • Is it possible to improve understanding of, and develop models for, acid gas absorption?

  • Is molecular modeling sufficiently accurate to predict CO2 absorption rates?

  • Can molecular modeling tools focus experiments through efficient digital screening of solvents?

Join Dr. Frédérick de Meyer as he demonstrates his work 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 solvation effects in the computation of the free energy barrier for the reaction of CO2 absorption. The approach is currently being used by Total S.E. to guide the experimental screening of amines.

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