Atomistic Computer Modeling of Materials (SMA 5107), Spring 2005

Abstract:: This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo.

Read the Fine Print

Go with the Flow

Abstract:: Students gain an understanding of the difference between electrical conductors and insulators, and experience recognizing a conductor by its material properties. In a hands-on activity, students build a conductivity tester to determine whether different objects are conductors or insulators. In another activity, students use their understanding of electrical properties to choose appropriate materials to design and build their own basic circuit switch.

Read the Fine Print

Abstract:: The purpose of this lesson is to help students understand the relationship between the mass and the weight of an object. Students will study the properties of common materials and why airplanes use specific materials.