Starting in 2008, a number of workshops have been held on "Atomistic Simulations for Industrial Needs." These workshops are designed to facilitate interactions between researchers in industry, government, and academia in order to identify and address obstacles to the wider use of atomic-scale simulation methods in quantitative industrial research and development. Topics for discussion have included:
The 2020 workshop was held on August 5-7, 2020 as a remote workshop. It was hosted in collaboration with the KIM project, Honeywell and the Army Research Laboratories. The talks focused on recent trends in fitting interatomic potentials, as well as tools for comparing predictions across potentials and improving how calculations are performed.
https://www.nist.gov/news-events/events/2020/08/atomistic-simulations-industrial-needsOrganizers: Lucas Hale and James Hickman (NIST Materials Measurement Laboratory), Dan Karls and Ryan Elliot (University of Minnesota, OpenKIM), P. Ryan Thomas and Ben Sikora (Honeywell), and Matthew Guziewski (Army Research Lab).
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The 2018 workshop was held on August 1-3, 2018, at the NIST National Cybersecurity Center of Excellence (NCCoE) in Rockville, Maryland. The talks and discussions reflected trends in
Organizers: Lucas Hale and James Hickman (NIST Materials Measurement Laboratory), Shawn Coleman (Army Research Laboratory), and David Elbert (Johns Hopkins University).
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The 2014 workshop was held on July 22-23, 2014, in Gaithersburg, Maryland. The focus of the workshop this year was materials for gas separations. We discussed quantum and classical atomistic simulations of Metal-Organic Frameworks and similar porous adsorbent materials along with experiments used in the validation and verification of these simulations.
Organizers: Chandler Becker, Fred Phelan, and Dan Siderius (NIST Materials Measurement Laboratory)
Resources:The 2013 workshop was held August 13-14 at NIST in Gaithersburg, Maryland. The focus of the workshop this year was testing and validation related to interatomic potentials (force fields). We discussed what to test, how to do the calculations and analysis, and ways to make effective comparisons with experimental results and reference simulations.
Organizers: Chandler Becker, Fred Phelan, and Dan Siderius (NIST Materials Measurement Laboratory)
Resources:The fifth annual Workshop on Atomistic Simulations for Industrial Needs was held on September 11-12, 2012, at the National Institute of Standards and Technology (NIST) in Gaithersburg, MD. The focus of the workshop was on atomistics and the Materials Genome Initiative (MGI) to increase the pace of materials development.
Specifically, at this workshop we discussed (among other things):
Organizers: Chandler Becker (NIST Metallurgy Division), Fred Phelan (NIST Polymers Division), and Dan Siderius (NIST Chemical and Biochemical Reference Data Division)
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The 2011 workshop was held on June 23-24, 2011 at NIST. There were a number of interesting discussions and presentations about what is necessary for successful industrial adoption of atomic-scale simulation, what it takes to have productive academic/industrial collaborations, tools to facilitate use of atomistics, and scientific studies and interatomic potentials of industrial relevance.
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