ACR-News

USA: Researchers at the National Institute of Standards and Technology (NIST) have developed a new computational method for identifying potential low GWP refrigerants.
The new method was used to identify about 1,200 promising, low-GWP chemicals for further study among some 56,000 that were considered. Only about 60 of these are found to have boiling points low enough to be suitable for common refrigeration equipment, an indication of how difficult it is to identify usable fluids.

The ongoing NIST project is a response to US industry interest in a new generation of alternative refrigerants that already are required for use in the European Union.
Promising low-GWP chemicals include fluorinated olefins, or HFOs, which react rapidly with atmospheric compounds and thus will not persist for long periods.

'What industry is trying to do is be prepared, because moving from a GWP in the thousands or tens of thousands to a GWP of 150 is an enormous challenge, both economically and technologically,' says NIST chemist Michael Frenkel. 'We decided to leverage the tools NIST has been developing for the last 15 years to look into the whole slew of available chemicals.'

NIST, part of the US government's Department of Commerce, previously helped the refrigeration industry find replacements for CFCs.

The new NIST method estimates GWP by combining calculations of a compound's radiative efficiency (a measure of how well it absorbs infrared radiation) and atmospheric lifetime, both derived from molecular structure. Additional filtering is based on low toxicity and flammability, adequate stability, and critical temperature (where the compound's liquid and gas properties converge) in a desirable range. The method was applied to 56,203 compounds and identified 1,234 candidates for further study.

The method used is said to be similar to the large-scale virtual screening and computational design methods for discovering new pharmaceuticals.
The screening is the initial stage of a larger study funded by the US Department of Energy. The next step will be to further narrow down the candidates to a couple dozen suitable for detailed investigation in refrigeration cycle modeling.