Unit 1 — Nanoscale Modeling
Overview
Introduction to computational simulation at the nanoscale using the Atomic Simulation Environment (ASE).
Topics
- Fundamentals of molecular simulation
- Gold nanoparticle structure and optimization
- Structural analysis: RDF and coordination numbers
- Visualization of 3D atomic structures
Key Technologies
- ASE — Atomic Simulation Environment
- NumPy / SciPy — Numerical computation
- Matplotlib — Scientific visualization
Learning Outcomes
After completing this unit you will be able to:
- Build and optimize atomic structures in Python
- Calculate radial distribution functions (RDF)
- Analyze coordination numbers in nanoparticles
- Visualize 3D structures interactively