New method could accelerate the search for future carbon capture materials
Researchers at KTH have developed a new digital tool that could transform how we identify materials for carbon capture, energy storage, and water purification. The software, MOFBuilder, can test advanced materials significantly faster than before.
The research, recently published in the Nature journal npj Computational Materials, focuses on so‑called MOFs, or metal–organic frameworks. These can be described as extremely porous crystals—tiny “scaffolds” with millions of microscopic cavities where gases and molecules can be trapped. Thanks to this structure, they are considered promising for applications such as carbon capture, a potentially important technology in the fight against climate change. MOF technology was awarded the Nobel Prize in Chemistry in 2025.
The challenge is that there are almost infinitely many possible variants of these materials. And until now, when researchers have tried to identify the most promising candidates using computer simulations, they have often relied on static images of the materials—even though in reality they move and change.
Materials that "live"
In MOFBuilder, however, researchers Chenxi Li and Mårten Ahlquist at KTH construct realistic models in which the materials are allowed to “live” and move, much like they do in real life. By using MOFBuilder, the researchers discovered that certain materials behave completely differently when they are allowed to move. They found that several MOF variants previously considered unusable can in fact absorb large amounts of carbon dioxide. The explanation is that their structure opens like a kind of “gate” only when the gas approaches—something that does not appear in static models. This phenomenon may have caused earlier studies to overlook many promising materials.
By improving our ability to predict which materials actually work in real-world conditions, the research could more quickly lead to technologies for capturing carbon dioxide from industry, developing more efficient energy storage, or creating smarter filtration systems for water purification.
The article
Read the whole article
"MOFBuilder: automated end-to-end modeling of MOF dynamics for high-throughput screening" in npj Computational Materials
here.