Algorithm said to identify best natural-gas storage materials

The algorithm is said to be able to generate and test the suitability of porous crystals, called metal-organic frameworks (MOFs), for natural-gas (methane) storage. MOFs are used to store natural gas due to their nanoscopic pores and large surface areas.

It is reported that the algorithm can rapidly pinpoint the best-suited rock structures, which can then be synthesised and tested in the lab.

’Currently, researchers choose to create new materials based on how they imagine the atomic structures might look,’ said Christopher Wilmer, lead author of the study, published in Nature Chemistry.

’The algorithm greatly accelerates this process by carrying out such “thought experiments” on supercomputers,’ he explained.

Using their method, the researchers quickly identified more than 300 different MOFs that are predicted to be better than any known material for methane storage. The researchers then synthesised one of the promising materials and found that it beat the US Department of Energy (DOE) natural-gas storage target by 10 per cent.

The researchers were able to determine which of the millions of possible MOFs from a given library of 102 chemical building-block components were the most promising candidates for natural-gas storage.

In 72 hours, the researchers generated more than 137,000 hypothetical MOF structures. This number is much larger than the total number of MOFs reported to date by all researchers combined (approximately 10,000 MOFs). The Northwestern team then reduced that number down to the 300 most-promising candidates for high-pressure, room-temperature methane storage.