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CHE 391S CHEĀ 391S. Molecular Simulation of Materials. 3 Hours.

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. Three lecture hours a week for one semester. Chemical Engineering 384 (Topic: Simulation of Materials) and 391S may not both be counted. Prerequisite: Graduate standing.