Reactive Mesoscale Simulations of Tribological Interfaces

PI Name: 
Subramanian Sankaranarayanan
Argonne National Laboratory
Allocation Program: 
Allocation Hours at ALCF: 
50 million
Research Domain: 
Materials Science

Friction remains the primary mode of mechanical energy dissipation across diverse areas from energy technologies to geology to biology. Energy and material losses due to friction and wear are estimated at several billions of dollars annually. For this INCITE project, researchers from Argonne National Laboratory will use Mira to study friction laws and mechanisms between sliding mechanical interfaces, and to design new nanoscale lubricant materials for moving part assemblies.

The INCITE team’s expertise in carrying out large-scale simulations of tribological interfaces,combined with the highly scalable molecular dynamics codes, LAMMPS and NAMD, will allow them to address this complex research challenge. As part of this work, the researchers seek to combine the accuracy and flexibility of electronic structure calculations with the speed of classical potentials. They will leverage recently developed tools that merge and exploit the best insights from first-principles physics, atomistic simulations, and machine-learning techniques for nanoscale materials simulations.

The team’s methodological developments will enable accurate prediction of interatomic forces and thereby allow high-fidelity dynamical and statistical simulations of tribological interfaces; properties and functionalities of new lubricant materials; and pathways and mechanisms of their in operando synthesis and assembly. Their work has the potential to achieve paradigm-changing breakthroughs in materials design for tribological applications. Ultimately, the team’s findings could lead to next-generation lubricant materials and technologies that provide innovative solutions to the nation’s pressing environmental and energy challenges.