Courses
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Course Descriptions
MECH_ENG 318: Molecular Modeling and the Interface to Micromechanics II

Quarter Offered

None ; Not Offered in 2013-14

Prerequisites

One year of college chemistry or consent of instructor

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.

Who Takes It

Students wishing to pursue advanced study in chemical aspects of engineering

What It's About

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 three 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).