NIST Applies Computational Methods To Refrigerants

By applying large-scale computational techniques used in drug discovery, NIST has identified more than 1,200 chemicals as candidates for development as refrigerants with low global warming potential (GWP). The compounds selected also have performance and safety characteristics appropriate for refrigerants, according to a report published this month in Industrial & Engineering Chemistry Research (DOI: 10.1021/ie3016126). NIST researchers began with more than 56,000 compounds, each with 15 or fewer atoms, and used a molecule’s structure to estimate its GWP. After screening out those with high GWP, they filtered results to select for compounds estimated to have low toxicity and flammability and with a critical temperature suitable for refrigeration applications. NIST chemist Michael Frenkel says the effort is designed to help industry make the switch from today’s refrigerants with high GWP to those with low GWP. In the next phase of the work, NIST researchers will narrow down the 1,200 compounds, which include fluorinated olefins, to 25 or so for detailed study, NIST says.