This area focuses on simulation capabilities that attempt to precisely describe the underlying properties of matter needed to optimize and control the design of new materials and energy technologies. These applications require the use of sophisticated models and algorithms to solve complex physics equations.
Validate Fundamental Laws of Nature
Objective: Validate Fundamental Laws of Nature
Physical light quark masses; properties of light nuclei from first principles; <1% uncertainty in simple quantities
Lead: Fermi National Accelerator Laboratory (FNAL)
Principal Investigators: Andreas Kronfeld, Fermilab
Tackling Chemical, Materials, and Biomolecular Challenges in Exascale
Objective: Catalytic Conversion of Biomass-derived Alcohols
Simultaneously address time, length, and accuracy requirements for predictive microstructural evolution of chemicals and materials
Lead: Pacific Northwest National Laboratory (PNNL)
Principal Investigators: Theresa Windus, Ames Laboratory
General Atomic and Molecular Electronic Structure System
Objective: Biofuel Catalyst Design
Design more robust and selective catalysts orders of magnitude more efficient at temperatures hundreds of degrees lower
Lead: Ames Laboratory
Principal Investigators: Mark Gordon, Iowa State University
Molecular Dynamics at Exascale
Objective: Simultaneously address time, length, and accuracy requirements for predictive microstructural evolution of materials
Enable atomistic simulations to assist in the development of novel materials for energy applications.
Lead: Los Alamos National Laboratory (LANL)
Principal Investigators: Danny Perez, Los Alamos National Laboratory; Anders Niklasson, Los Alamos National Laboratory; Steve Plimpton, Sandia National Laboratories
Transforming Additive Manufacturing through Exascale Simulation
Objective: Additive Manufacturing of Qualifiable Metal Parts
Accelerate the widespread adoption of Additive Manufacturing by enabling routine fabrication of qualifiable metal parts
Lead: Oak Ridge National Laboratory (ORNL)
Principal Investigators: Matt Bement, Oak Ridge National Laboratory; James Belak, Lawrence Livermore National Laboratory; Chris Newman, Los Alamos National Laboratory
Quantum Mechanics at Exascale
Objective: Find, predict, and control materials and properties at quantum level
Design and optimize next-generation materials from first principles with predictive accuracy
Lead: Oak Ridge National Laboratory (ORNL)
Principal Investigators: Paul Kent, Oak Ridge National Laboratory