Application of atomistic simulation to materials design of lubricants and high strength steels

COMP 264

Peter A. Gordon,, Michael J Luton, and Concezione A Halsey. Corporate Strategic Research, ExxonMobil Research & Engineering, 1545 Route 22 East, Annandale, NJ 08801
We will present two different applications of atomistic simulations employed in helping to understand how to guide materials design at ExxonMobil. In the first case, we describe the use of molecular dynamics simulation to explore structure-rheology relationships to help guide novel synthetic lubricant basestock component synthesis. We also explore ways by which rheological data obtained from molecular dynamics can be passed up to continuum models of elastohydrodynamically lubricated contacts to explore molecular structure-traction relationships. In the second example, we employ large scale molecular dynamics and statics to study fracture processes in Fe and Fe alloys. The influence of alloying elements on the competition between brittle and ductile crack response is investigated.