Atomistic Simulations for Industrial Needs

Atomistic simulations are increasingly being used as a tool to understand and predict properties of materials. The purpose of this workshop is to facilitate interactions between researchers in industry, academia, and government on issues related to the development and use of interatomic interaction potentials. Such issues include accuracy, standardization, evaluation methods, and exchange of data an information. Participants in this workshop should include representatives from academia, national labs and the automotive, aerospace, materials design and software, and advanced materials industries. This year the workshop will be fully remote. The first two days (August 5 and 6) will consist of 30-minute presentations and discussions from researchers in the community. A virtual poster session will be held on August 5th. The third day (August 7) will feature hour long workshops and demos for various community tools.

Organizing Committee

• Lucas Hale, NIST, Material Measurement Laboratory
• James Hickman, NIST, Material Measurement Laboratory

• Ryan Elliott, University of Minnesota and OpenKIM project, Aerospace Engineering Mechanics
• Daniel Karls, University of Minnesota and OpenKIM project
• Ryan Thomas, Honeywell

Virtual Poster session & links

August 05, 2020

Session I:  (3:00 pm - 3:30 pm EDT)

• Synthesis, Thermal, and Rheological Evaluation of High C-Yield-Soluble Poly(phenylacetylene) Co-polymer Derivatives as New Ca (PDF)
  • Matt Agboola: Penn State University
• Atomistic Simulations of Diusion Induced Grain Boundary Migration in Aluminum (PDF)
  • Navjot Kaur: University of Manitoba
• UV-EMF-Space Radiation Mitigation via Natural Compounds for All Living Cells
  • Gaetano Lardieri: THCBD LL
• Nano-structured Phoxonic Crystals for Midewave Infrared Sensing (PDF)
  • Anurag Sharma: Punjab Engineering College

Session II: (3:30 pm - 4:00 pm EDT)

• Wetting Transition of a Nanodrop on Switchable Hydrophilic-Hydrophobic Surfaces (PDF)
  • Jyoti Roy Choudhuri: BMS Institute of Technology & Mgmt., Bangalore, Karnataka, India
• Methane sorption in a family of qzd-MOFs: A multiscale computational study (PDF)
  • Mikhail Suetin: Karlsruhe Institute of Technology
• SimPL: A Framework for Web-based Materials Design Platforms (PDF)
  • Kwang-Ryeol: Korea Institute of Science and Technology
• Machine Learning Force Fields for Li-ion Cathodes: Validation and Outlook (PDF)
  • Joshua Gabriel: The University of Chicago, Argonne LLC

setup for Hands-On Demonstrations

August 07, 2020

openKIM

See here to install a virtual machine (VM) for KIM.

Atomman/iprPy

Demonstration Notebooks can be found on github: https://github.com/lmhale99/iprPy-demos. People can either view the notebooks from the github site or download/clone the repository and run the notebooks for themselves (requires python and a LAMMPS executable.)

Pyiron

Everybody can follow along from the presentation, and all content is at https://github.com/jan-janssen/pyiron-nist-workshop

Atomistictools

No setup

nanoHUB

See here  for more details.  All you need to do is get a nanoHUB account (free).

SEAMM   

No setup: pre-release demonstration

Pyfit-FF

No setup required: code functionality discussion and explanatory demonstration