Theory guide

[prehner]

I want to include a theory guide with the documentation of FeOs. The scope should be clearly separated from the user and developer guides that are already part of the documentation. That means, it is supposed to focus on the theory underlying the code and not on implementation details. Basically, it is supposed to outline which equations the code aims to solve and which models are included.

The following topics could at some point be part of the guide:

• EOS

  • Theory guide: Properties #99
  • Entropy scaling
  • Theory guide: Critical points #101
  • Tp-flash
  • bubble and dew points

• DFT

  • Euler-Lagrange equation
  • Functional derivatives
  • Theory guide: Convolution integrals #121
  • Theory guide: DFT solvers #74
  • grand potential
  • 3D DFT (in particular the calculation of external potentials)
  • planar interfaces
  • Theory guide: pDGT #116

• models

  • Theory guide: fundamental measure theory #148
  • Theory guide: association #149
  • Theory guide: PC-SAFT #72
  • UV?

If you would like to contribute to any of these or other topics, leave a comment below or open a pull request :)

[g-bauer]

Sounds great! Where would we include this in the docs? Currently we have PYTHON and RUST as sections in the TOC on the lhs of our documentation (github pages). Would you add a THEORY section with the above structure as entries?

[prehner]

Sounds good, I started the writing the guide using your suggested toc structure in #60