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Enabling CO2 capture and storage using AI

Lead Research Organisation: Heriot-Watt University
Department Name: Sch of Energy, Geosci, Infrast & Society

Abstract

The International Energy Agency (IEA) has identified Carbon Capture and Storage (CCS) in deep geological formation as one of the key approaches to reduce CO2 emissions. CCS is a combination of technologies for CO2 capture from large emitter industries and CO2 storage in deep geological formations, preventing its release back into the atmosphere. Currently, there are key barriers for the wide adoption of CCS on a large scale, such as (a) the high cost of CO2 capture that is an energy intensive chemical process, (b) the high cost of subsurface CO2 storage especially at the early stages of site selection and characterization of safe storage sites, and (c) the uncertainties in how CCS projects are financed and the interplay between technological innovation and policy intervention on the CO2 market and emission targets.

In this project, we aim to utilize our expertise in AI to address these barriers. The first is to accelerate material discovery for energy efficient CO2 capture using liquid solvent (a type of liquid that serves to dissolve CO2). In this task, AI aims to replace standard expensive predictive methods (using molecular dynamic simulations) with fast and robust tools using machine learning. Further, the search of possible solvents will be accelerated by using effective tools developed by the AI community for high dimensional optimisation and control.

For the CO2 storage site selection, numerical simulations provide a pathway to understand the long-term fate of injected CO2 and risks of leakage back to the atmosphere. However, standard numerical simulations are expensive, fail to propagate flow information from the small-scale to the large-scale flow features and generally underestimates the geological uncertainty. In this task, AI will be used to model flow in the subsurface by fast digital twins to help design and manage CO2 storage with an ability to link scales and include all sources of uncertainty. Recently, we have developed a new, and potentially revolutionary, AI methods using repurposed AI software libraries to implement some of the standard numerical methods applied in computational physics codes to gain platform-independent codes with increased performance. Further, AI libraries are much easier to couple and allows us to bridge information across-scales effectively.

Financing CCS projects necessitate policy intervention. We employ network sciences and novel forecasting methods to study and understand the complex interaction of the rate of innovation, policy and CO2 markets on adoption of CCS technologies. In summary, we will develop AI techniques to decrease the cost of CCS projects via advance simulation techniques, better financial modelling and discovery of new energy efficient capture solvents.
 
Description The ECO-AI project has made significant progress in developing artificial intelligence (AI) technologies to make carbon capture and storage (CCS) more affordable and efficient - a critical step in fighting climate change. Our key achievements include:
• Smarter CO2 Capture: We've created AI systems that can rapidly identify and test new chemical solvents that could dramatically reduce the energy needed to capture carbon dioxide from industrial emissions. This is like having a "virtual laboratory" that can test thousands of potential solutions much faster than traditional methods.
• Advanced Storage Modeling: We've developed AI tools that can accurately predict how CO2 will behave when stored underground in geological formations. These tools help identify optimal storage sites and injection strategies while minimizing risks of leakage, making the entire process safer and more reliable.
• Multi-scale Analysis: Our AI models can now bridge the gap between microscopic rock properties and large-scale storage behaviors, allowing for more accurate predictions of CO2 movement in diverse geological settings. This is like connecting what happens at the level of individual grains of sand to what happens across an entire underground reservoir.
• Accelerated Innovation: We've created models that can predict how technological innovations might impact the feasibility and cost of CCS projects across different industrial sectors, helping to inform policy decisions and investment priorities.
The project has produced several open-source software libraries and datasets that are currently publicising to other researchers in the field and our industrial partners. If adopted, these will accelerate the path to commercial deployment of more efficient CCS technologies.
Exploitation Route The outcomes of the ECO-AI project have significant potential to be carried forward and utilized by a variety of stakeholders across academia, industry, and policy sectors:

Industry Applications:
Industrial partners, particularly within the energy sector, can integrate the developed AI frameworks for enhanced CO2 capture and storage decision-making. The advanced solvent-discovery AI pipeline, with substantial reductions in computational time and cost, is particularly promising for accelerating commercial adoption of efficient carbon capture technologies.

Policy and Regulation:
The insights derived from the project's sectoral analyses of innovation trajectories and technology specialization can inform policymakers, enabling more targeted interventions and incentives for CCS deployment. The developed predictive models and open-access datasets could serve as evidence-based tools for regulatory bodies to set safer, reliable standards for underground CO2 storage, thereby increasing public confidence.

Open-source Tools and Resources:
The publicly available AI-solvers, software libraries, and datasets offer a robust foundation for further research and innovation. Researchers beyond CCS-including those in computational fluid dynamics, materials science, and environmental monitoring-are already adopting these tools, significantly broadening the project's impact.

Academic and Educational Impact:
The methodologies pioneered-such as physics-aware AI, uncertainty quantification, and multiscale modeling-are being incorporated into graduate curricula, training the next generation of interdisciplinary scientists. Additionally, the hackathons and associated training programs provide direct skill-building opportunities for early-career researchers.

Extended Cross-disciplinary Collaborations:
The established networks and collaborative frameworks between AI specialists, chemical engineers, geologists, and economists set a foundation for future multidisciplinary research initiatives. These collaborations are already leading to new research directions, grant applications, and further partnerships.
Sectors Aerospace

Defence and Marine

Chemicals

Energy

URL https://ai4netzero.github.io/eco-ai/
 
Description The ECO-AI project is already showing promising economic and societal impacts: • The AI-accelerated solvent discovery pipeline - We have demonstrated the integration of an ANN into a computer aided process design (CAPD) framework based on monoethanol amine as solvent, and evaluated via mathematical optimization. Compared to the rigorous process model, the model with the ANN surrogate exhibits reduced computational times of up to 81% while converging to near-identical optima within 1% of the Total Annual Cost for the CO2-capture process. This accelerated framwork paves the way for accelerated solvent discovery. • Our multiscale modelling framework for CO2 storage is currently being validated against realistic faulted data, providing a reliable tool for leakage risk assessment that could increase public and regulatory confidence in CCS technology. • The open-source software libraries developed for AI-solvers are being adopted by researchers across multiple disciplines, extending the impact beyond CCS to fields such as computational fluid dynamics, materials science, and environmental monitoring. Further the ECO-AI project findings are impacting the public, private or third/voluntary sectors, and elsewhere, including: • Industry Adoption: Several industrial partners, including energy companies, are now testing our AI frameworks for site selection and risk assessment in their CCS planning processes. • Policy Influence: Our sectoral analysis of CO2 reduction targets and innovation trajectories is informing discussions with policymakers about effective market interventions to accelerate CCS deployment. • Academic Cross-fertilization: The AI methods developed for CCS are being adapted for other environmental challenges, including groundwater remediation and subsurface energy storage. • Skills Development: The ECO-AI hackathons have trained over 70 (31 during the March 2024 hackathon and 39 registered for March 2025 hackathon) early career researchers in AI applications for environmental science, building capacity for the next generation of interdisciplinary scientists. Significant impact within academia • New Research Direction: The project has helped establish the emerging field of "AI for Zero," where a dedicated conference on AI for NetZero was organized by the same group of winning projects including the ECO-AI project in December 2024 at the University of Exeter. • Methodological Innovations: Our approaches to physics-aware AI and uncertainty quantification have been adopted by researchers working on other complex environmental systems. • Collaborative Networks: The project has fostered new collaborations between computer scientists, engineers, and earth scientists, leading to several follow-on grant applications and industry partnerships. • Educational Impact: Materials developed for our hackathons are now being integrated into graduate courses at both contributing universities, helping to train the next generation of researchers in AI applications for climate change mitigation.
First Year Of Impact 2025
Sector Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Financial Services, and Management Consultancy
Impact Types Economic

 
Title AI4PDE 
Description AI4PDEs (Artificial Intelligence for Partial Differential Equations) is a computational framework that leverages neural networks to solve partial differential equations (PDEs) using PyTorch functionalities. This innovative approach integrates AI techniques with traditional numerical methods to address complex physical phenomena. 
Type Of Technology Software 
Year Produced 2023 
Open Source License? Yes  
Impact Improved Computational Efficiency: By leveraging neural networks to solve PDEs, AI4PDE significantly reduces computational time compared to traditional methods. Enhanced Simulation Accuracy: The integration of AI allows for better modeling of complex physical phenomena, such as urban air quality, flooding events, and multiphase flows, leading to more reliable predictions. Real-world Applications: It has notably impacted urban planning (airflow simulations in London), disaster management (flood modeling like the 2005 Carlisle flood), and industrial processes (pipe flow simulations). Research Advancement: The framework has driven new research directions, bridging AI with traditional numerical methods and enabling multidisciplinary innovation in fluid dynamics and engineering simulations. Accessibility of Advanced Techniques: By integrating AI tools like PyTorch, the software broadens access to sophisticated computational methods for researchers and industry professionals, democratizing advanced computational modeling techniques. 
URL https://github.com/bc1chen/AI4PDE
 
Title Gym-preCICE 
Description Gym-preCICE is a Python preCICE adapter fully compliant with Gymnasium (also known as OpenAI Gym) API to facilitate designing and developing Reinforcement Learning (RL) environments for single- and multi-physics active flow control (AFC) applications. In an actor-environment setting, Gym-preCICE takes advantage of preCICE, an open-source coupling library for partitioned multi-physics simulations, to handle information exchange between a controller (actor) and an AFC simulation environment. The developed framework results in a seamless non-invasive integration of realistic physics-based simulation toolboxes with RL algorithms. 
Type Of Technology Software 
Year Produced 2023 
Open Source License? Yes  
Impact The development and integration of Gym-preCICE into the fields of reinforcement learning (RL) and active flow control (AFC) applications have significant implications for both the industrial and academic sectors in the UK, encompassing aspects like research and development (R&D), industrial applications, educational advancements, and collaborative opportunities. In terms of impact, one could list Improved Efficiency and Accuracy: By enabling RL algorithms to interact with detailed simulations, this integration can lead to the discovery of more efficient and accurate AFC strategies, driving innovation in fields where flow dynamics play a crucial role. Cross-disciplinary Research: Gym-preCICE encourages collaboration between computer scientists, engineers, and physicists, fostering a multidisciplinary approach to solving complex problems. Partnerships between Academia and Industry: The practical applications of Gym-preCICE in industrial R&D can stimulate partnerships between universities and companies, leading to joint ventures, internships, and collaborative projects. Positioning the UK as a Leader: By adopting and contributing to advancements like Gym-preCICE, the UK can position itself as a leader in the integration of AI and multi-physics simulations, attracting international students, researchers, and investments. 
URL https://github.com/gymprecice/gymprecice
 
Description AI Solutions for Geoenergy Challenges: From Geological Parameterization to Subsurface Flow Control 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Keynote talk at the Geostats2024 - 12th International Geostatistics Congress, 02-06 September, Ponta Delgada, Azores - Portugal
Year(s) Of Engagement Activity 2025
 
Description ENSURING RELIABILITY IN CO2 LEAKAGE RISK ASSESSMENT THROUGH AI-DRIVEN UNCERTAINTY QUANTIFICATION ACROSS SCALES 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Presentation by Sarah Perez (PDRA on WP3) at the GET2024, Carbon Capture & Storage Conference, Rotterdam, the Netherlands.
Year(s) Of Engagement Activity 2024
 
Description Enabling CO2 capture and storage using AI -- advances and challenges 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The 'Taiwan/UK Workshop on Innovations and Implementation of Carbon Capture and Storage and Geothermal Energy Development' brings a group of UK scientists and Taiwanese scientists, researchers, engineers, and government officials to discuss the recent development and findings for CCS and geothermal energy for both countries.
Year(s) Of Engagement Activity 2025
URL https://cgc.ncu.edu.tw/zh-TW/article/E-20250106
 
Description International Congress on Industrial and Applied Mathematics (ICIAM 2023 Tokyo) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Presented the algorithms & software package developed as a part of this grant. Talk title "Gym-preCICE: Reinforcement Learning Environments for Active Flow Control"
Year(s) Of Engagement Activity 2023
URL https://iciam2023.org/registered_data?id=02212#05424
 
Description The 9th International Conference on Machine Learning, Optimization, and Data Science 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Mosayeb presented a talk about gymprecice, the software package developed during this project.
Year(s) Of Engagement Activity 2023
URL https://lod2023.icas.cc/
 
Description Utilizing AI and molecular dynamics for property estimation of CO2 loaded solvents 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Contribution with Evangelos. Title: "Utilizing AI and molecular dynamics for property estimation of CO2 loaded solvents"
Year(s) Of Engagement Activity 2024
 
Description Vertically Integrated Modelling for CCS: Reduce complexity -keep accuracy?! 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Taiwan/UK Workshop on Innovations and Implementation of Carbon Capture and Storage and Geothermal Energy Development.
Year(s) Of Engagement Activity 2025
URL https://cgc.ncu.edu.tw/zh-TW/article/E-20250106