A rendering from a computer simulation of a porous crystalline material called Zeolitic Imidazolate Framework-8, or ZIF-8.
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 just the right physical properties to make this technology scalable.
“The traditional way of screening materials is to synthesize them, then test them in the lab, but that is very slow going,” said NIST chemical engineer Vincent Shen. “Computer simulations speed up the discovery process immensely.”
Shen and his colleagues are also developing new computational methods that will accelerate the search even more.
"Our goal is to develop more efficient modeling methods that extract as much information out of a simulation as possible,” Shen said. “By sharing those methods, we hope to speed up the computational discovery process for all researchers who work in this field.”
Molecular simulation of ZIF-8 with carbon dioxide
A molecular simulation showing carbon dioxide molecules filling the voids inside the ZIF-8 material. The carbon dioxide molecules are not drawn to scale.
Direct air capture is important because humanity has already profoundly altered Earth’s atmosphere — one third of all the CO2 in the air got there as a result of human activity. “Carbon capture is a way to reverse some of those emissions and help the economy become carbon neutral more quic ..
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