Molecular Simulations in CHE. 3 credits, 3 contact hours

Catalog description

Prerequisites: CHE 611 and CHE 626 . Minimal programming experience in any programming language (e.g. Matlab, Python or Fortran). The course is aimed to introduce graduate students to the basics of molecular simulation. Two simulation techniques will be discussed in detail: Monte Carlo and molecular dynamics methods. The students will study the algorithms, and the statistical mechanics basis of these algorithms. Then they will use popular open source codes to simulate systems relevant for chemical engineers.