Visualization of Shear-Induced Ordering in Atomic Liquids

Abstract

A visualizaton and animation capability has been extended to provide insights into the short time dynamics in atomic liquids. Non-Equilibrium Molecular Dynamics shear flow simulations have been carried out in several isotopically substituted Lennard-Jones liquids for four shear rates. The results of these simulations have been visualized and animated to show the computed trajectories of selected atoms and the variation in their local environment in a sheared systems. Linear ordering along the direction of shear is seen at the highest shear rate. This ordered structure is inclined in the plane normal to the shear direction. The local environments about chosen atoms are observed to undergo extensive deviation from a spherical shape.

Key Words:

• Visualization
• animation
• sheiar-induced order
• NEMD