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# System prepended metadata

title: Potential Topics

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# Potential Topics

* [Drew's example](https://github.com/arm61/ch40208/blob/master/example_assessment/ir_spectra.ipynb)
* adiabatic vs. non-adiabatic work.
* what is pH.
* deviations from the ideal gas model.
* interatomic potentials.
* Claudius-Claverton equation (mapping phase diagrams, or calculating phase transition thermodynamics)
* The Nernst equation
* Butler–Volmer
* Modelling rate equations
    * Simple reactor modelling? CSTR or similar?
    * Fitting rate constants to reaction data
* Modelling the steady-state approximation.
* Polymerisation kinetics
* Explosion kinetics.
* Simple quantum mechanical systems. (particle in a box etc.)
* MO theory (no idea what this might actually look like)
* Perturbation theory (probably not on the Bath course)
* Simulating or fitting spectroscopic data.
* Earth abundance vs. cost of different elements. - See also the HHI score of elemental resource availability (https://pubs.acs.org/doi/10.1021/cm400893e)
* Modelling absorption isotherms.
* Something about colloids?
* From an input of coupling constants, simulate the structure of an NMR multiplet – either as a line spectrum or with realistic peak shapes
* Peak picking.  Multiple data sets and pick most intense peaks from say 10% above the background and then maybe fit to different functions like gaussian, Lorentzian to evaluate goodness of fit?

## Comp chem examples:
* simple toy modes showing the principles of MD / MC / kMC.
* Huckel theory.

- hard soft acid base? Is it real?
- Born-Mayer model of ionic solids / definition of ionic radio, and does this match real materials?

- diffraction
    - constructive / destructive interference
    - Bragg peak positions for simple crystal structures.
- NMR effect of temperature, magnetic strength, and whatever on resolution
- group theory (symmetry operations as matrices)
- activation energies
- reaction dynamics
- transition state theory
- symmetry-adapted linear combinations of atomic orbitals
- stat mech examples (e.g. modelling heat capacities as function of temperature)
- aromaticity — stability of linear vs. cyclic pi systems.
- Ising model