The Critical Materials Institute designs rare-earth extractants with the help of new software

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CMI news release:

The U.S. Department of Energy’s Critical Materials Institute has developed a computer program, called ParFit, that can vastly reduce the amount of time spent identifying promising chemical compounds used in rare-earth processing methods.

Testing and developing more efficient and environmentally friendly ways of extracting rare-earth metals as speedily as possible is a primary goal of CMI. Rare-earth metals are vital to many modern energy technologies, but high commercial demand and mining challenges have made optimizing our country’s production and use of them of vital importance.

“Traditional, quantum mechanical methods of predicting the molecular design and behavior of these extractants are too computationally expensive, and take too long for the timescale needed,” said software designer and CMI scientist Federico Zahariev. “So we developed a program that could create a simpler classical mechanical model which would still reflect the accuracy of the quantum mechanical model.”

ParFit uses traditional and advanced methods to train the classical mechanical model to fit quantum mechanical information from a training set.  These classical models can then be used to predict the shape of new extractants and how they bind to metals.

Publish Date: 
Friday, June 9, 2017 - 09:45
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Article Source: 
Ames Laboratory