Atomistic Scale Simulations

by Antonia Statt

This is a digitized collection of course notes and problems developed for MSE 485 “Atomistic Scale Simulations” at University of Illinois Urbana Champaign. University.

Table of contents

• 1. Introduction
  • 1.1. Why are we interested in the atomistic scale?
  • 1.2. What are Simulations?
• 2. Molecular Models and Interactions
  • 2.1. Introduction
  • 2.2. Molecular Models
  • 2.3. Periodic Boundary Conditions
  • 2.4. Intermolecular Potentials
  • 2.5. Short-Ranged Intramolecular Potentials
  • 2.6. Long-Range Potentials
• 3. Statistical Mechanics and Thermodynamics
  • 3.1. Thermodyanmics and Ensembles
  • 3.2. Thermodyanmics Properties
  • 3.3. Transport Coefficients
• 4. Molecular Dynamics
  • 4.1. Verlet Integration
  • 4.2. Thermostats
  • 4.3. Langevin Dynamics
  • 4.4. Using MD Packages
  • 4.5. Initialization and Neighbor Searching
  • 4.6. HPC (High-Performance Computing)
• 5. Monte Carlo Simulations
  • 5.1. Random Numbers
  • 5.2. Monte Carlo Methods
  • 5.3. Gibbs Ensemble and Phase Coexistence
• 6. Credits