Engineering Cleaner Energy from Waste with Supercomputers

As the global community accelerates its shift toward renewable and carbon-neutral energy, scientists are searching for new materials that can efficiently capture carbon and unlock cleaner, more sustainable fuels. One promising avenue is biogas—a renewable gas produced from organic waste. But raw biogas contains a high percentage of carbon dioxide (CO₂), which reduces its energy value. To make biogas a viable, high-performance replacement for natural gas, CO₂ must be removed in an efficient, stable and environmentally friendly way.

A recent research project, supported by the Pawsey Supercomputing Research Centre, has taken a major step forward in solving this challenge. The team led by Prof Ravichandar Babarao from RMIT developed a new Covalent Organic Framework (COF), a lightweight, sponge-like material designed at the molecular level to trap specific gases, capable of highly selective CO₂ capture, offering a powerful tool for upgrading biogas into cleaner, higher-value fuel. Their findings could significantly advance Australia’s renewable-energy future, and they were only possible with the help of high-performance computing (HPC).

Designing a New Material for Clean Energy

Covalent Organic Frameworks are a growing class of lightweight, porous materials with highly tunable chemical structures. They have enormous potential in energy storage, carbon capture, and gas separation. In this study, researchers synthesised a new COF—named VM-COF—with a molecular architecture engineered for strong interactions with CO₂.

The aim was to develop a material that could:

• adsorb large amounts of CO₂,
• preferentially separate CO₂ from methane (CH₄) and hydrogen (H₂),
• operate under mild, energy-efficient conditions, and
• remain stable during real-world biogas processing.

Through careful chemical design, the team achieved an exceptionally high surface area, abundant microporosity, and a framework rich in carbonyl functional groups—features that make VM-COF highly attractive for gas capture applications.

Laboratory Testing: Strong Selectivity, Real-World Performance

The researchers evaluated the new COF using a suite of gas-adsorption experiments. VM-COF demonstrated:

• high CO₂ uptake,
• excellent selectivity over CH₄ and H₂, and
• robust thermal and chemical stability.

To test its real-world potential, VM-COF was applied to biogas produced from municipal waste. The material successfully removed CO₂ while leaving valuable methane and hydrogen behind, outperforming traditional adsorbents such as activated carbon. This suggests VM-COF could serve as a practical, scalable material for biogas upgrading—helping transform waste into a cleaner, more efficient fuel source.

Why High-Performance Computing Was Essential

Although the laboratory experiments revealed how well VM-COF performed, they could not answer a critical question:

Why does this material capture CO₂ so effectively?

To understand this, the team needed to model the material at the quantum level—simulating how CO₂ molecules interact with specific atoms and functional groups inside the framework. These simulations required density functional theory (DFT), a computational method used to solve complex quantum-mechanical equations describing electron behaviour.

DFT calculations are among the most computationally demanding tasks in modern science.

They require:

• thousands of compute cores,
• high-speed interconnects for tightly coupled parallel processing,
• extensive memory, and
• specialised software environments.

These workloads simply cannot run efficiently and/or at scale on commercial platforms.

Using the resources of the Pawsey Supercomputing Research Centre and the National Computational Infrastructure, including Australia’s energy-efficient Setonix supercomputer, the researchers simulated different binding sites on the COF and calculated the strength of CO₂ interactions at each location. These simulations revealed that carbonyl-rich regions of the structure provide the strongest binding sites—explaining the material’s exceptional selectivity and guiding future improvements. HPC turned the experiments from a promising result into a deeply understood, scientifically validated breakthrough. Without supercomputing, key insights into the mechanism, performance, and optimisation of VM-COF would not have been possible.

A Step Towards a Cleaner, Circular Energy Future

This work highlights the growing synergy between materials science, renewable energy, and advanced computing. By developing a high-performing COF capable of efficient CO₂ capture, the researchers have contributed to new ways of transforming waste into clean, high-value fuel—supporting Australia’s transition toward a low-carbon, circular economy.

It also demonstrates the essential role of sovereign Australian HPC infrastructure in driving national energy innovation. As Australia confronts the challenges of decarbonisation and energy security, breakthroughs like this—powered by world-class supercomputing—point the way forward.

Authors:

Ratul Paul, Ashakiran Maibam, Rupak Chatterjee, Wenjing Wang, Triya Mukherjee, Nitumani Das, Masapogu Yellappa, Tanmay Banerjee, Asim Bhaumik, S. Venkata Mohan, Ravichandar Babarao (Associate Investigator in the ARC Centre of Excellence for Green Electrochemical Transformation of Carbon Dioxide), John Mondal (Department of Catalysis & Fine Chemicals, CSIR-Indian Institute of Chemical Technology)