Course: Practical Introduction to Computational Science

Term: Spring 2012
Course Number: CHE 3935
Time: Wednesday, 5:00 – 7:30 PM
Location: 1221 Benedum Hall
Credits: 3.0
Instructor: Karl Johnson

Description: This course focuses on the variety of particle-based simulation techniques that are of utility in the study of functional materials. The techniques discussed range from atomistic/quantum techniques, to meso-scale techniques, to microscale techniques and are useful for modeling such phenomena as: isotope separation using carbon nanotubes, surfactant migration on the surface of droplets, and granular flows in large-scale mixing devices. While the applications range of length and time scales is quite diverse we will emphasize how similar are the theoretical underpinnings of many of these techniques. Among others, we will discuss molecular dynamics, monte carlo, molecular mechanics, and the path integral formalism as representative atomistic and quantum simulation techniques; dissipative particle dynamics, stokesian/brownian dynamics and lattice boltzmann for meso-scale simulation; and the discrete element method.

Please feel free to approach K. Johnson with any questions.