CBE 422 – Molecular Modeling Methods – SPRING 2019

 

Instructor: A. Z. Panagiotopoulos                          Lectures: 1:30–2:50 T Th

 

This course offers an introduction to computational chem­istry and molecular simulation methods.  Computational chemistry involves using quantum mechanical models to obtain the electronic structure of atoms and molecules.  Monte Carlo and Molecular Dynamics methods use input from quantum chemistry and empirical potentials to obtain equilibrium and non-equilibrium properties of fluids and materials.  As computer power continues its exponential growth, these methods find increasing applications in engineering, chemistry, physics and biology. Assignments will be carried out using software packages and some programming (no previous experience necessary beyond COS 126).

 

Course Outline

á            Quantum Mechanical Models

á            Empirical Force Fields

á            Energy Minimization

á            Introduction to Computer Simulation

á            Monte Carlo Methods

á            Molecular Dynamics

á            Free Energies and Phase Equilibria

á            Designing new materials

 

This course is in the Materials and Product Engineering as well as the Optimization, Dynamics, and Information Technology areas of concentration for CBE majors.

 

Detailed Course Syllabus