Materials Design from First Principles Calculations

PI Name: 
Larry Curtiss
PI Email:
Argonne National Laboratory
Allocation Program: 
Allocation Hours at ALCF: 
20 Million
Research Domain: 
Materials Science

New materials may help solve global energy challenges

Our energy future hinges on the design and discovery of new materials—like materials to replace the oils currently used to make plastics and materials to power electric vehicles.

Scientists at Argonne’s Center for Nanoscale Materials are pairing the power of the ALCF’s Blue Gene/P with newly available electronic structure codes to conduct massively parallel quantum chemical calculations for use in the design of breakthrough materials that may have energy-related applications.

Materials reduce greenhouse gases, power electric vehicles

Research efforts will focus on catalytic materials and materials used for electric energy storage. Catalytic materials are used for bond-specific activation for efficient chemical transformations. This research could yield new strategies for more energy-efficient, environmentally friendly chemical synthesis to help reduce greenhouse gases, or in new methods for replacing petrochemicals with inexpensive, abundant small alkanes.

Creating new materials for electrical energy storage (specifically, for the interface between electrolyte and electrode) could lead to safer, longer-range batteries for electric vehicles.

Finding better solutions faster

With models of surfaces and interfaces in materials created from first-principles calculations not previously possible, scientists can conduct large-scale screening using a Materials Design Workbench developed at Argonne. Researchers will employ GPAW and NWCHEM codes adapted for massively parallel machines like the Blue Gene/P. Screening allows the scientists to focus efforts on the most promising materials.