Development of New Solvents for CO₂ Capture Using Molecular Simulations

DATE

March 23, 2021

TIME

8:00 a.m. PDT / 11:00 a.m. EDT / 15:00 GMT / 16:00 CET - Duration: 60 Minutes

Overview

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.

Brought to you by:

Speakers

Dr. Frédérick de Meyer
R&D Leader for CO2 Capture,
Total S.E.

Dr. Erich Wimmer
Chief Scientific Officer,
Materials Design, Inc.

Catherine Dold
Health & Environment Writer,
C&EN Media Group

Registration

Forwarded this event? Clear the form

Email Address*

Salutation

First Name*

Last Name*

Company*

Job Title*

Address 1*

City*

State

Zip / Post Code*

Country*

Business Phone*

Does your organization already use molecular modeling?*

How familiar are you with molecular modeling?*

Are you or your organization working on CO2 Capture, Utilization or Storage (CCUS)?*

I would like to receive more information on products and services from the American Chemical Society

*By submitting this form, you agree to the American Chemical Society (ACS Publications) emailing you more information on related products and services. ACS takes your privacy seriously. For more information, please see the ACS Privacy Policy.

View On Demand Webinars

Development of New Solvents for CO2 Capture Using Molecular Simulations

Overview

Speakers

Registration

Development of New Solvents for CO₂ Capture Using Molecular Simulations