Write a lab report on jupyter notebook

Read through the proposed areas of study and choose two.

It’s time to design your experiment. There are already a lot of parameters to play with and results to analyse within our molecular dynamics code.

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Choose two topics out of the list and combine them into a research question. Some topics are deep enough that you may want to explore them on their own and define a research question just based on that one area. The bolded ones are more likely to fall in this category:

Different noble gasses: The parameters defining different gasses, how they impact the results?

Numerical stability: In what ranges of parameters are the results sensible?

Phase diagrams: How the density combined with the temperature determines the solid-liquid transition and how does the liquid-gas continuum behave?

  • Morse and/or Buckingham potential: How the results change with a different functional form than Lennard-Jones. This one would need a few lines of code, which we can help with if needed?
  • Benchmarks: How fast different parts of the code run on specific computer hardware?
  • Different crystal structures: What happens to the results when the initial conditions are in a different crystal packing or packing?
  • Equations of state: How well equations of state hold when taking into account

    microscopic components of pressure


  • Thermodynamic properties: How free energy and entropy change between phases, based on the Widom test-particle method?
  • Equilibration time: How long it takes for the potential energy to become stable given a time step length and a number of time steps?
  • Collisons: How often are particles closer together than their particle size ???
  • Diffusion: How far do particles move during the simulation?
  • Defects: What happens to the geometry of the cell when an atom is added to a non-FCC point or an atom is removed?

    Write down your research question in your Jupyter Notebook. Feel free to be as creative as you like, you can always change your research question later. The suggestion to combine two topics is just a way to give you inspiration but you don’t need to stick to it if you don’t want to.Also write down a research plan detailing all of the calculations and data analysis which will be needed.

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