CH EN 513

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Molecular Modeling

Chemical Engineering Ira A. Fulton College of Engineering

Course Description

Fundamentals of quantum mechanics, statistical mechanics, and molecular-level modeling. Basics of computational chemistry and simulations using deterministic and stochastic methods (molecular dynamics and Monte Carlo) to calculate thermodynamic and transport properties of fluids and fluid mixtures.

When Taught

Winter Odd Years

Min

3

Fixed

3

Fixed

3

Fixed

0

Other Prerequisites

or concurrent enrollment.

Title

Basics of Molecular Modeling

Learning Outcome

Understand and be conversant with the basic principles of molecular modeling.  These include simple stochastic and deterministic simulations, the fundamental equations of statistical mechanics, computational chemistry, and molecular simulation Understand and be conversant with the basic principles of molecular modeling.  These include simple stochastic and deterministic simulations, the fundamental equations of statistical mechanics, computational chemistry, and molecular simulation

Title

Relating Molecular Concepts to Observables

Learning Outcome

Develop an intuitive thinking pattern that relates observable phenomena to molecular concepts

Title

Calculate Thermophysical Properties

Learning Outcome

Be able to calculate a wide variety of thermophysical properties from fundamental molecular concepts using QSPR correlations, computational chemistry, molecular simulation, and statistical mechanics

Title

Real Fluid Properties from Simulations

Learning Outcome

Understand the fundamental relations of statistical mechanics and how to apply them (analytically) to ideal gases and how to use them to evaluate real-fluid properties from molecular simulations 

Title

Developing, Running, and Interpreting Molecular Simulations

Learning Outcome

Be able to put together, run, and interpret the results of Monte Carlo and molecular dynamics simulations to study phenomena and/or properties

Title

Obtaining Molecular Properties from Quantum Chemistry Calculations

Learning Outcome

Be able to use modern quantum chemical software to optimize molecular geometries and obtain molecular properties and descriptors using a model chemistry