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
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Quantum Mechanical Models
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Empirical Force Fields
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Energy Minimization
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Introduction to Computer Simulation
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Monte Carlo Methods
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Molecular Dynamics
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Free Energies and Phase Equilibria
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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.