课程名称 Course Title
Computational Materials
This course is to briefly introduce the current energy materials and chemistry, including the fundamental knowledge and key applications (such as energy storage, batteries, green hydrogen production, ammonia synthesis, etc). A short introduction with machine learning will be presented as well. From this course, the students will build the idea of computer-aided materials design and fundamental knowledge of computational Chemistry (such as density functional theory and quantum mechanism). Further a specific application is highlighted with students’ input as a final report.
课程大纲 Course Outline
"Topic 1: Computational Basis
This topic is to introduce the basis idea regarding computational modelling and calculations. Several examples will be presented to demonstrate.
Topic 2: Density functional theory (DFT)
This is to introduce the basis theory points of DFT and its limitations.
Topic 3: Molecular dynamics (MD)
It is to introduce the technique of molecular dynamics, including force field MD and first principle MD.
Topic 4: Surface modelling
It is to introduce key techniques to simulate surface, from the models to surface reactions.
Topic 5: Ammonia synthesis
It is an application topic to address the catalysis science related to ammonia synthesis.
Topic 6: Batteries thermodynamics and kinetics
It is to introduce fundamental knowledge related to batteries, from electrodes, interface and charge/discharge process.
Topic 7: Hydrogen storage
An application topic for various hydrogen storage, including key novel ideas and calculations."
