A team of scientists from Heriot-Watt University is behind a platform which uses machine learning and advanced simulations to find the most appropriate materials for new carbon capture technologies.

The platform has been created in response to a major industry-wide obstacle called “the valley of death”—a gap between fundamental research of net zero technologies and their application in the real world.

Chemists have proposed and synthesised thousands of novel materials with the aim of capturing as much carbon dioxide as possible. But while results may look promising in lab settings, it’s difficult to know how effective these materials perform in actual scenarios. As a result, chances are slim that any will ever cross the valley of death.

However, the new platform—named PrISMa (Process-Informed design of tailor-made Sorbent Materials) has been designed to find optimal, as well as cost-effective and sustainable, material-capture process combinations prior to usage.

Professor Susana Garcia, from the School of Engineering & Physical Sciences, led the study and is the project coordinator for PrISMa. She’s also the associate director of Carbon Capture, Utilisation and Storage (CCUS) at the Research Centre for Carbon Solutions (RCCS) at Heriot-Watt University.

“Over the past decade, there has been a huge amount of effort devoted to identifying promising materials capable of capturing CO2,” she explained.

“Chemists have proposed thousands of novel porous materials, but we did not have the tools to quickly evaluate if any materials are promising for a carbon capture process. Evaluating such materials requires a lot of experimental data and detailed knowledge of the capture process. And a careful evaluation of the economics and life-cycle assessment of the process.

“We cannot expect chemists to have all that knowledge. Here is where PrISMa can make a huge difference. The PrISMa platform is a modelling tool that integrates different aspects of carbon capture, including materials, process design, economic analysis, and life cycle assessment.

“We use quantum chemistry, molecular simulation, and Machine Learning to predict, for new materials, all the data that is needed to design a process. Alternatively, we can use the experimental data from materials synthesised in a lab. The platform then evaluated their performance in over 60 different case studies from around the world.”

Professor Garcia continued: “This innovative approach accelerates the discovery of top-performing materials for carbon capture, surpassing traditional trial-and-error methods.

“The platform can also inform the different stakeholders by providing engineers with options to identify economically and environmentally challenging factors in the design phase of optimal capture technologies, molecular design targets for chemists and environmental hotspots for materials, local integration benefits for CO2 producers, and the best locations for investors.”

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PrISMa is said to already be yielding impressive results, having been used to accurately simulate the implementation of carbon capture technologies in cement plants located in different regions of the world. It found suitable materials for each location, cutting costs by half when compared with previous technologies.

The platform also offers an interactive tool that allows users to explore the potential of over 1,200 materials for carbon capture applications.

“Identifying more top-performing carbon capture materials increases the likelihood of advancing some of them to the next Technological Readiness Level,” added Professor Garcia.

PrISMa has been led by Heriot-Watt University in partnership with scientists from the Swiss Federal Institute of Technology Lausanne (EPFL) and ETH Zurich, Lawrence Berkeley National Laboratory and the University of California Berkeley in the US, and the Institut des Matériaux Poreux de Paris in France.

The project has received funding from the ACT Programme, the Grantham Foundation for the Protection of the Environment, and the Industrial Decarbonisation Research and Innovation Centre (IDRIC).