< Computational Chemodynamics >
The primary focus of this class is to present various modeling approaches that have been used to describe environmental systems. The course design aims at promoting discussions, building and solving simple models, performing simulations, and presenting results using high quality graphics. The concepts and modeling skills developed within the course should be valuable for working either in an environmental consulting firm or performing independent investigations in a research group. The computational aspects rely on using Python as a programming language and the Jupyter notebook interface.
Upon completion of this course, students will be able to:
1. Build simple models to simulate environmental processes.
2. Apply numerical methods to solve the distribution of chemicals.
3. Use an interactive computing environment where one can combine code execution, with rich text, graphics ready for publication.
4. Be introduced to the field of data science.
Models, simulation, computer programming, box models, partitioning
✔ Specialist skills | Intercultural skills | ✔ Communication skills | ✔ Critical thinking skills | ✔ Practical and/or problem-solving skills |
Lectures with weekly quizzes, homework, final project
Course schedule | Required learning | |
---|---|---|
Class 1 | Introduction | Python & Jupyter: coding & markdown |
Class 2 | Chemical Equilibria | Apply the bisection method to solve for pH for simulating either photosynthesis or respiration reactions in aquatic media |
Class 3 | Transport Processes | Understand how to use the finite difference method to solve for the advection-diffusion reaction method |
Class 4 | Box Models | Use linear algebra principles to solve for the chemical cycle of an element through the various Earth reservoirs: e.g., Atmosphere, Ocean, sediments/rocks. |
Class 5 | Reaction Kinetics | Solve reaction networks using a numerical solver for dealing with systems of non-linear ordinary differential equations. |
Class 6 | Partitioning | Understand the principles governing the partitioning of metals and organics between solution and solids |
Class 7 | Food Webs | Understand the structure of trophic webs and the transfer of contaminants through the biological species in order to assess a bioaccumulation and biomagnification |
Class 8 | Exam. | - |
None required, lecture notes will be provided.
1. Environmental Chemodynamics: Movement of Chemicals in Air, Water, and Soil 2nd Edition, by Louis Thibodeaux, (1996), Wiley, ISBN-13: 978-0471612957
2. Chemodynamics and Environmental Modeling: An introduction by Stefan Trapp and Michael Matthies, (1998), Springer, ISBN-13: 978-3-642-80431-1, DOl: 10.1007/978-3-642-80429-8
30% for quizzes based on lecture material, 40% for homework, and 30% for final project.
Linear algebra, differential equations, introduction to computer science, general chemistry.