Current environmental and energy considerations demand steadfast action to address critical problems that require changes beyond existing practices. In the recent decades, remarkable advances, in both experimental techniques and computational methodologies, have enabled our understanding of cause-and-effect relationships in exquisite detail in the areas of catalysis, separations and discovery of functional materials. Large scale simulations and accelerated sampling techniques are at the heart of such recent advances that allow us to bridge multiple time/scales and enable a closer look at elusive species lying at the heart of in situ and operando characterization. When coupled with data-science approaches, atomistic simulations can achieve precious validation and help us formulate structure-function relationships that advance step-out changes. In this presentation, I will discuss the solvent development for CO2 capture and its conversion via cyclo-addition reactions that takes advantage of large scale ab initio and classical molecular dynamics simulations as well as data science schemes.

Development and evolution of CO2 capture solvents: Learnings from theory, experiment and data science

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.