Accelerated materials design for carbon capture using atomistic and data driven modelling integrated with industrial scale process simulations

Tom Woo

University of Ottawa, Canada

Bio

Dr. Woo is a Professor of Chemistry at the University of Ottawa, in Canada.

For the past decade, his research has focused on the development of nanoporous metal organic framework (MOF) materials for CO2 capture and other gas separation and storage applications.

He has been involved in the development of a new material that is being commercialized for removal of CO2 from cement production, which would be the first MOF to be commercialized for any gas separation process.

He was recently awarded the inaugural Tom Ziegler Award from the Chemical Institute of Canada for “distinguished contributions to computational or theoretical chemistry while working in Canada”.

 

Abstract

Accelerated materials design for carbon capture using atomistic and data driven modelling integrated with industrial scale process simulations

Metal organic frameworks (MOFs) are crystalline, nanoporous inorganic-organic materials that have attracted significant attention as solid sorbants for various gas separation applications such as large scale CO2 capture. These materials present an almost infinite design space with innumerable combinations of inorganic and organic building units that can combine to form a permanently porous material.

In this presentation, we discuss how data driven modelling has been used to design new materials for post-combustion CO2 capture that have been realized experimentally and shown to outperform existing materials.

We additionally discuss our efforts to integrate atomistic simulations of materials with sophisticated process simulations of the CO2 capture process with the goal of rationally design materials at the molecular level that are optimized for the industrial process they are to be used in.

EMMC2021-S01-Woo-Abstract

EMMC ASBL
European Materials Modelling Council
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