Chemistry and Materials

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.

LatticeQCD

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, lead, Fermilab; Carleton DeTar, University of Utah; Norman Christ, Columbia University; Richard Brower, Boston University; Robert Edwards, Jefferson Lab

NWChemEx

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: Thom Dunning Jr., Pacific Northwest National Laboratory

GAMESS

General Atomic and Molecular Electronic Structure System

Objective: Biofuel Catalyst Design

Design more robust and selective catalysts orders of magnitude more effi cient at temperatures hundreds of degrees lower

Lead: Ames Laboratory

Principal Investigators: Mark Gordon, Ames Laboratory

EXAALT

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

ExaAM

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: John Turner, lead, Oak Ridge National Laboratory; Jim Belak, Lawrence Livermore National Laboratory

QMCPACK

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