Grant: Alliance Grants

It is generally accepted that the planet is undergoing climate change. Although there is debate concerning thebest methodologies for its alleviation, CO2 emission from fossil fuel combustion is considered to be a majorcontributing factor. Whereas increased energy efficiency and renewable energy sources offer longer-term sustainable solutions to greenhouse gas reduction, Canada and most other countries are expected to continue to rely on fossil fuels to meet their anticipated energy demands over the next century. Reducing the resulting CO2 emissions is critical in meeting climate change and Net-Zero goals.Post-combustion Carbon Capture (PCCC) from concentrated point sources such as oil sands production,fossil-fuel-based electric power plants, and steel and cement plants by means of solvent-based reactiveabsorption is the most mature CO2 capturing technology currently available. The captured CO2 is either used to make useful products or stored in underground geologic locations. Solvent-based PCCC has been deployed in several test facilities in Canada and worldwide. Although it has the economic advantage that it can be retrofitted to existing industrial installations, its current inefficiencies and high cost inhibit its large-scale deployment. Solvents currently in use are based on technology first developed over 80 years ago, and there is a pressing need to develop improved solvents. Due to the enormous number of possible solvents, this cannot be achieved by means of experimental investigations alone. This project will combine a predictive molecular-based model with the development of computationally efficient artificial intelligence surrogate models. This will enable an efficient framework to both screen large databases of existing potential PCCC solvents and to discover the chemical structures of new solvent candidates, which will be verified by experimental studies.