Supercomputing and Computation

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Center for Accelerating Material Modeling


Problem Statement:

  • Seed project is a collaboration between the Neutron Sciences Directorate, Computing and Computational Sciences Directorate, and Physical Sciences Directorate. PI is Dr. Mark Hagen and Co-PI is Galen Shipman.
  • Provide a toolkit to integrate materials modeling and simulation with the analysis of experimental data taken at the Spallation Neutron Source.

Technical Approach:

  • Develop workflow of parameter estimation studies coupling simulation and experiment using the DAKOTA framework on massively parallel computers.
  • Test and demonstrate workflow using polymer data from SNS inelastic instrument and molecular dynamics simulations of polymers.

Benefit:

  • The ability to refine interatomic potentials in MD simulations against inelastic neutron scattering data.
  • Direct feedback loop between modeling/simulation and the experiment.

 

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