AI Accelerated Molecular Based Discovery of CO2 Capture Solvents (Valeria Telles)

This Biomathematics seminar will be presented by Valeria Telles (MSc Mathematics Student). Carbon capture, utilization, and storage (CCUS) is a key technology in reducing global anthropogenic CO₂ emissions that affect climate change. Studies have shown that aqueous solutions of alkanolamines, such as monoethanolamine (MEA), are promising solvents for post-combustion CO₂ capture by reactive absorption. Concerns with currently used solvents include high energy demand for regeneration, solvent degradation, equipment corrosion, and adverse environmental impacts. The development of improved solvents is crucial to addressing these issues. Due to the vast number of potential solvents, their discovery by trial-and-error experimental studies is infeasible. An alternative is to employ predictive molecular based modeling, which requires the development and implementation of computationally intensive algorithms. In this talk, we give an overview of the molecular based model and its potential acceleration by application of artificial intelligence (AI) methods.