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Lecturer: Dr Edgar Engel

This course gives an introduction to the atomistic simulation of materials using classical molecular dynamics and Monte Carlo techniques, and consists of a series of lectures with associated examples classes and computing classes in which both the theoretical and practical aspects of running simulations will be covered. The course starts with a brief review of essential concepts in thermodynamics and statistical mechanics required to understand atomistic simulation methods, and is suitable for those with a physical sciences background.

Lectures (1 hour duration)

  • Lecture 1: "Thermodynamics and statistical mechanics in materials modelling I"
  • Lecture 2: "Thermodynamics and statistical mechanics in materials modelling II"
  • Lecture 3: "Thermodynamics and statistical mechanics in materials modelling III"
  • Lecture 4: "Monte Carlo method I"
  • Lecture 5: "Monte Carlo method II"
  • Lecture 6: "Force fields in materials modelling"
  • Lecture 7: "Molecular dynamics method I"
  • Lecture 8: "Molecular dynamics method II"
  • Lecture 9: "Visualisation and quantitative analysis of molecular simulations"
  • Lecture 10: Case study: Atomistic modelling of ionic conductors"
  • Lecture 11: "Case study: molecular dynamics of solvent diffusion in polymers"
  • Lecture 12: "Methods for simulating systems out of equilibrium"

Examples Classes (2 hour duration)

  • Examples Class 1: "Exercises in thermodynamics and statistical mechanics"
  • Examples Class 2: "Nut and bolts of running molecular simulations"
  • Examples Class 3: "Exercises in the theory of molecular simulations"
  • Examples Class 4: "Open session for general questions arising from course"
  • Computing Classes (2 hour duration)
  • Computing Class 1: "Properties of Liquid Water"
  • Computing Class 2: "Solvation of Benzene molecule"

See also the course webpage in the Department of Materials Science and Metallurgy: