(542d) Pushing the Frontiers of Tribology Via Newly Discovered Nanoscale Hybrid Lubricants

The power of modern supercomputers together with the availability of highly scalable atomistic simulation codes have begun to revolutionize the modeling and computational analysis of materials. An enticing illustration of the same comes from our recent work where large-scale molecular dynamics (MD) simulations performed on Argonneâ??s supercomputer Mira closely coupled with experimentation led to a breakthrough in the field of tribology.¹ An elusive phenomenon termed â??Macroscale superlubricityâ? which refers to an extremely low friction state was shown to originate from an intriguing nanomechanical phenomenon: graphene patches wrap around nm sized diamond particles to form nanoscrolls that have significantly reduced contact area to an underlying surface. Atomistic simulations elucidated the overall mechanism and explained the mesoscopic link between the nanoscale mechanics and macroscale experimental observations. Given our recent success with nano-lubricants¹, we will focus on accurately capturing ensemble effects across tribological interfaces using some representative lubricant materials (2-D materials, nanoparticles) and their combinations for different types of environments and operating conditions. This talk also will include brief discussion on our ongoing efforts towards development of a new class of force fields to enable high-fidelity large scale dynamical and statistical simulations of tribo-interfaces, properties and functionalities of new lubricants, as well as pathways and mechanisms of their in operando synthesis and assembly.

References:

1. Berman (Sankaranarayanan) et al. Science, 348, 6239, 1118 (2015)