MOLECULAR AND CHEMICAL KINETIC MODELING

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)

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

Grade Composition:

Presence and participation: 25% (any absence must be approved in advance) Projects: 75%

Projects can be prepared in groups of 2-4 students. Each group will schedule a Zoom meeting with Alon and Calvin for a few days after the project submission date. You will be notified shortly before the meeting whether it will actually take place. In the meeting, each student will be asked project-related questions. If the meeting takes place, then correctly answering the questions is part of the project’s overall grade. Students that are unable to answer basic questions regarding their project during the meeting will receive a score of 50% or less for this project.

In rare cases, projects in this course can turn into Journal Articles. General guidelines for Authorship are that anyone who significantly and directly contributed to the work will be included as a co-author. Talk to Alon ahead of time if this is relevant, and we’ll discuss your case. This will of course have a positive effect on your grade.

054315 or 054317 or 054319 – Advanced Thermodynamics B 054419 – Introduction to Chemical and Biochemical Reactor Design 234128 – Introduction to Python 054374 – Numerical Process Analysis

Online lectures and project