24-623   Molecular Simulation of Materials

The purpose of this course is to expose engineering students to the theory and implementation of numerical techniques for modeling atomic-level behavior. The main focus is on molecular dynamics and Monte Carlo simulations. Students will write their own simulation computer codes, and learn how to perform calculations in different thermodynamic ensembles. Consideration will be given to heat transfer, mass transfer, fluid mechanics, mechanics, and materials science applications. The course assumes some knowledge of thermodynamics and computer programming.