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Do Simulations Represent the Real World at the Atomic Scale?

By Argonne National Laboratory

January 25, 2021

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Scientists at the U.S. Department of Energy's Argonne National Laboratory (ANL), the University of Chicago, and the University of California, Davis, have developed a validation protocol for simulations of the atomic structure of an interface between a solid metallic oxide and liquid water.

The team compared high-resolution x-ray reflectivity measurements for an aluminum oxide/water interface performed at beamline 33-ID-D at ANL's Advanced Photon Source (APS), then ran computer models at the Argonne Leadership Computing Facility (ALCF).

The x-ray wavelengths resembled interatomic distances at the beam energies generated at the APS, enabling direct exploration of the interface's molecular-scale structure.

The researchers used Qbox molecular dynamics code to run simulations at the ALCF, with the results indicating the data was sensitive to each atom's surrounding electron distribution, as well as its position.

James Madison University's Kendra Letchworth-Weaver said the protocol “helped quantify the strengths and weaknesses of the simulations, providing a pathway toward building more accurate models of solid/liquid interfaces in the future."

From Argonne National Laboratory
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