Information About

Catalog description

Introduction to modern computational methods for calculating thermodynamic, transport, and structural properties of materials. Computational chemistry, molecular simulation, and mesoscopic methods, with emphasis on interfacial engineering applications.

Prerequisites: One year of college chemistry or ME-319 (can be taken concurrently), or consent of instructor

Who takes it

Students wishing to pursue advanced study in chemical aspects of engineering.

What it's about

[ Detailed syllabus ]

This course will provide an introduction to modern computational methods for calculating thermodynamic, transport, and structural properties of materials. These methods include computational chemistry based on quantum mechanics, force field models based on statistical mechanics, molecular dynamics and Monte Carlo simulation, and mesoscopic quasi-continuum methods that interface with continuum mechanics. This course also emphasize on multiscale, that is bridging of molecular dynamics to continuum. Hands-on use of software will be emphasized.

Course Outline:

• Basics of quantum mechanics
• Computational quantum chemistry
• Elementary statistical mechanics
• Force field models and minimization methods
• Molecular dynamics simulations
• Monte Carlo simulations
• 1-D coupling of MD to finite element in concurrent simulations
• Multiscale continuum/atomic mechanical simulation
• Bridging scale projection
• Review
• Student project presentations

Assessment/Evaluation:

Students will typically work on 3 projects, short homework assignments, and a final project or term paper. There will be no exams.

Textbook :

A.R. Leach, Molecular Modeling: Principles and Applications, 2nd Edition, Prentice-Hall (2001).

Contact:

Instructors: Wing K. Liu

[ Detailed syllabus ]