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.
This course was also taught as part of the Singapore-MIT Alliance (SMA) programme as course number SMA 5107 (Atomistic Computer Modeling of Materials).
Acknowledgements
Support for this course has come from the National Science Foundation's Division of Materials Research (grant DMR-0304019) and from the Singapore-MIT Alliance.

Explore the concept of evaporative cooling through a hands-on experiment. Use a wet cloth and fan to model an air-conditioner and use temperature and relative humidity sensors to collect data. Then digitally plot the data using graphs in the activity. In an optional extension, make your own modifications to improve the cooler's efficiency.

Material covered in this course includes the following topics:

Laws of thermodynamics: general formulation and applications to mechanical, electromagnetic and electrochemical systems, solutions, and phase diagrams
Computation of phase diagrams
Statistical thermodynamics and relation between microscopic and macroscopic properties, including ensembles, gases, crystal lattices, phase transitions
Applications to phase stability and properties of mixtures
Computational modeling
Interfaces

This course was also taught as part of the Singapore-MIT Alliance (SMA) programme as course number SMA 5111 (Materials at Equilibrium).

Created by the Concord Consortium, the Molecular Workbench is "a modeling tool for designing and conducting computational experiments across science." First-time visitors can check out one of the Featured Simulations to get started. The homepage contains a number of curriculum modules which deal with chemical bonding, semiconductors, and diffusion. Visitors can learn how to create their own simulations via the online manual, which is available here as well. The Articles area is quite helpful, as it contains full-text pieces on nanoscience education, quantum chemistry, and a primer on how transistors work. A good way to look over all of the offerings here is to click on the Showcase area. Here visitors can view the Featured simulations, or look through one of five topical sections, which include Biotech and Nanotechnology. Visitors will need to install the free Molecular Workbench software, which is available for Windows, Linux, and Mac.