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/Max
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
