Course: Computational Nanomechanics

Term: Spring 2010
Course Number: CEE 2324
Time: Tuesday & Thursday, 4:00 – 5:15 PM
Room: 1020 Benedum Hall
Credits: 3
Instructor: Albert C. To

Course Description: Rapid advances in nanotechnology, nanomaterials, and nanomechanics offer huge potential in private industry, homeland security, and national defense. An emphasis on nanoscale entities will improve our technologies and make our infrastructures more sustainable in terms of reduced energy usage and environmental pollution. Computational science and engineering has and will continue to play a crucial role in our endeavor in this direction.

This course teaches the essentials of computational nanomechanics, which concerns the use of modern computational tools to the analysis of materials at the nanoscale. The current emphasis of this course is on molecular dynamics (MD) simulations. The course covers topics on classical mechanics, quantum mechanics, statistical mechanics, thermodynamics, and continuum mechanics, and their role in atomistic scale modeling and simulation. Atomic structure, bonding, and defects in materials as well as techniques for modeling them are also discussed. The course consists of a term project, in which students perform modeling and simulation of a nanomaterial system of their choice and analyze simulation results by visualization and data mining methods using softwares provided.

The goals of this course are:

  1. to develop students’ understanding of interactions among the constituents in different material systems at the nanoscale
  2. to apply the physical understanding to the computational analysis and the eventual design of nanomaterials, and
  3. to familiarize students with using freely available and powerful MD and visualization softwares through course project so that they can conduct their own research.

Although the focus of the course is on solid systems, the theories and methods covered in the course are also applicable to fluid, gas, and multiphase systems, and hence students outside of the mechanics arena also welcome to enroll.