Molecular Dynamics Simulation Studies of Surface Tension and Transport Properties in Liquid Metallic Ni Alloys

Dorel Moldovan, Louisiana State University

Usage Details

The undergraduate student, Emma Lee, will use the Blue Waters architecture to conduct molecular dynamics simulations (MD) aimed at revealing transport and interfacial properties in molten metallic alloys such as NiAl alloys. Dependence of viscosity and surface tension on temperature and alloy concentration will be investigated. The MD simulations will be carried on in LAMMPS simulation package. The student will learn how to modify and optimize the LAMMPS input script to perform the simulations on the Blue Waters HPC system.