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Computational Model Stands to Make NMR an Even More Powerful Tool for Researchers

By Ames Laboratory, U.S. Department of Energy

September 15, 2020

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A computational model developed by researchers at the U.S. Department of Energy's Ames Laboratory could make Nuclear Magnetic Resonance (NMR) spectroscopy an even more powerful research tool.

NMR spectrometers can provide atomic-level information about the physical, chemical, and electronic properties of materials by measuring the response of atomic nuclei to excitation with radiofrequency waves.

The new Dynamic Nuclear Polarization (DNP) NMR produces more detailed data while reducing experimental times from days to minutes, by exciting unpaired electrons in radicals and transferring their high spin polarization to the nuclei in the sample being analyzed.

Computers can handle only five to 12 spins in typical spin dynamics simulations, but the researchers were able to simplify the simulation so calculations could scale linearly, rather than exponentially, enabling full-scale simulations of spin systems with thousands of nuclei.

From Ames Laboratory, U.S. Department of Energy
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Abstracts Copyright © 2020 SmithBucklin, Washington, DC, USA


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