MOLECULAR AND CHEMICAL KINETIC MODELING

Chemical Engineering

About this course

The course focuses on automatically generating predictive chemical kinetic models. It covers the following topics: Introduction to chemical kinetic modelling, Molecular representation and visualization, automatically generating chemical kinetic models, pressure-dependent reactions, simulations chemical systems, sensitivity analysis, introduction to computational chemical kinetics, and quantum chemical job types. The course makes use of open-source software to allow the participants to practice these methods in any future framework, independent of proprietary licenses.

SEMESTER START DATE: March 30, 2025

Contact Hours per Week: 4

Day & Time: TBD (will be announced mid-December)

Expected learning outcomes

At the end of the course the student will be able to:

1. Represent molecules using software tools
2. Manipulate the 3d conformation of molecules
3. Conduct electronic structure calculations
4. Calculate thermodynamic properties such as standard enthalpy and entropy change of formation based on electronic structure calculations using the partition function
5. Calculate reaction rate coefficients as well as pressure-dependent rate coefficients
6. Construct kinetic models using automated tools