CHE 391S – Simulation of Materials

Course Details
Unique Number14875
Instructor Gyeong Hwang
Meeting Days / TimeLecture: TTH, 9:30am-11:00am
LocationCPE 2.222
Course Description

Introduction to basic molecular simulation techniques including molecular mechanics, molecular dynamics, and Monte Carlo method. Understanding of principles underlying these techniques, and how these techniques can be used to study the physical and chemical properties and behavior of materials at the molecular level. More advanced subjects include molecular simulations in various ensembles (NVE, NVT, NPT, grand canonical), free energy computations, controlling dynamics, and association-bias Monte Carlo method. Elementary knowledge of physical chemistry, classical mechanics, and statistical thermodynamics is assumed.


CHE 384 (Topic: Simulation of Materials) and 391S may not both be counted.