Computer simulation methods help speed up the search for carbon capture materials

A conceptual illustration of a porous crystalline material. The red spheres represent voids where CO2 might collect. Credit: NIST

In an effort to reduce the risks from climate change, NIST scientists have set out to discover new materials that can draw planet-warming carbon dioxide (CO2) out of the atmosphere, a technique called “direct air capture.”

Direct air capture materials already exist, but they either cost too much money or consume too much energy to be deployed on a global scale. NIST scientists are using computer simulations to rapidly screen hypothetical materials that have never been synthesized but that might have …

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