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Feature Story | Argonne National Laboratory

A stitch in virtual time saves nine in real time

Digital replica of real experiments will accelerate discovery time at scientific user facilities

An Argonne team is working on digital twin software that will help the thousands of users of Department of Energy facilities employ their time there wisely.

Time is precious to everyone. This is especially true for scientists experimenting at any one of the user facilities supported by the U.S. Department of Energy’s (DOE) Office of Science. These world-class facilities can image and characterize materials down to the atomic scale. They can also track the movement of particles down to one ten-millionth of a billionth of a second.

Subramanian Sankaranarayanan and his team want to assist scientists in employing their limited time at these world-class facilities as wisely as possible. Sankaranarayanan is a group leader in the Center for Nanoscale Materials at DOE’s Argonne National Laboratory and associate professor at the University of Illinois Chicago.

Our digital twin is easy-to-use software that simulates the research environments that scientists will encounter at DOE facilities.” — Subramanian Sankaranarayanan, group leader in the Center for Nanoscale Materials at Argonne and associate professor at the University of Illinois Chicago

Each year, DOE’s user facilities award instrument time to some 16,000 scientists from around the world. Instrument time is at a premium and can range from only a few hours to days. If the experiment fails for some reason, the disappointed scientist must return home and begin the proposal process again with a different approach. This process can take as long as another year.

Scientists from Argonne are working on digital twin software that will help spare experimenters from such delays. And they are developing and testing it with Argonne’s own DOE Office of Science user facilities: the Advanced Photon Source, Center for Nanoscale Materials and the Argonne Leadership Computing Facility (ALCF).

Screen capture of digital twin. Users input experimental conditions and information about digital simulation to perform and the high performance computer that will run job. Output on far right. (Image by Argonne National Laboratory.)

Our digital twin is easy-to-use software that simulates the research environments that scientists will encounter at DOE facilities,” Sankaranarayanan said. This software is built with artificial intelligence and machine learning and makes use of supercomputers such as the ALCF systems. Given the exhaustive sets of experimental parameters that are likely to be explored by users of a digital twin, such large-scale computing resources are essential.

The digital twin allows researchers to run a simulation under one set of conditions with regard to sample type and composition, temperature, pressure and so on. They can then view the results almost instantaneously. This will reveal what is happening with the atoms or molecules in the sample as a function of time or distance. Then, they can easily vary the conditions, run a second simulation and view a different set of results for comparison. And so on. Researchers can also test different theoretical methods for creating the simulations.

The researchers might then conclude the simulated results are more or less as expected,” Sankaranarayanan said. Or they might find really interesting physics they did not anticipate under certain experimental conditions.” Having adjusted their experimental plans accordingly, scientists would thus arrive at DOE user facilities ready to make optimal use of their allotted time.

And even after having completed their experiments,” Sankaranarayanan said. Users can return to our digital twin and run further simulations to extend and refine their analyses of the data.”

Select users are now testing the digital twin to characterize materials with several analysis methods available at DOE facilities. The team plans to further improve the digital twin and expand the capabilities into other analysis methods in the coming years.

The digital twin stands to have a profound impact on the productivity of thousands of scientists accessing DOE user facilities. They will arrive better informed about the possible impact of their experimental conditions on the expected results. They can thus take maximum advantage of the allocated time for an experiment.

The digital twin is one of several ways scientists are employing artificial intelligence, machine learning and supercomputers to transform how research will be done in the future,” noted Sankaranarayanan.

The DOE Office of Basic Energy Sciences funds this research.

About Argonne’s Center for Nanoscale Materials
The Center for Nanoscale Materials is one of the five DOE Nanoscale Science Research Centers, premier national user facilities for interdisciplinary research at the nanoscale supported by the DOE Office of Science. Together the NSRCs comprise a suite of complementary facilities that provide researchers with state-of-the-art capabilities to fabricate, process, characterize and model nanoscale materials, and constitute the largest infrastructure investment of the National Nanotechnology Initiative. The NSRCs are located at DOE’s Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, Sandia and Los Alamos National Laboratories. For more information about the DOE NSRCs, please visit https://​sci​ence​.osti​.gov/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​-​a​t​-​a​-​G​lance.

The Argonne Leadership Computing Facility provides supercomputing capabilities to the scientific and engineering community to advance fundamental discovery and understanding in a broad range of disciplines. Supported by the U.S. Department of Energy’s (DOE’s) Office of Science, Advanced Scientific Computing Research (ASCR) program, the ALCF is one of two DOE Leadership Computing Facilities in the nation dedicated to open science.

About the Advanced Photon Source

The U. S. Department of Energy Office of Science’s Advanced Photon Source (APS) at Argonne National Laboratory is one of the world’s most productive X-ray light source facilities. The APS provides high-brightness X-ray beams to a diverse community of researchers in materials science, chemistry, condensed matter physics, the life and environmental sciences, and applied research. These X-rays are ideally suited for explorations of materials and biological structures; elemental distribution; chemical, magnetic, electronic states; and a wide range of technologically important engineering systems from batteries to fuel injector sprays, all of which are the foundations of our nation’s economic, technological, and physical well-being. Each year, more than 5,000 researchers use the APS to produce over 2,000 publications detailing impactful discoveries, and solve more vital biological protein structures than users of any other X-ray light source research facility. APS scientists and engineers innovate technology that is at the heart of advancing accelerator and light-source operations. This includes the insertion devices that produce extreme-brightness X-rays prized by researchers, lenses that focus the X-rays down to a few nanometers, instrumentation that maximizes the way the X-rays interact with samples being studied, and software that gathers and manages the massive quantity of data resulting from discovery research at the APS.

This research used resources of the Advanced Photon Source, a U.S. DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.

Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation’s first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America’s scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science.

The U.S. Department of Energy’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit https://​ener​gy​.gov/​s​c​ience.