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Charged fluids near interfaces: Integral equation theory (Ph.D. Thesis)

Web App

TL;DR

See https://phd.databooth.com.au - a Streamlit web app deployed via Google Cloud Run.

Background

I submitted my Ph.D. thesis Charged fluids near interfaces: Integral equation theory in 1998. As part of the submission I included some electronic resources at the following link (no https in those days!):

http://www.chem.usyd.edu.au/~boothm/thesis/thesis.html

Alas the University of Sydney (School of Chemistry) didn't seem to prioritise the longevity of these materials (I did ask others if they had a copy of my FORTRAN code, however to date nothing has materialised.)

Online Resources cover page

Bulk fluid correlation functions

The code for this was obtained from this project http://pyoz.vrbka.net which now seems to be discontinued.

and a fork is available here: https://github.com/ctk3b/pyoz.

I also found another (parallel) repo here: https://github.com/elvissoares/PyOZ (untested).

TODOs

  • This is still a work-in-progress - I think the LJ fluids work ok - but the charged fluids should have short-range correlations that approach zero (which is currently not the case).
  • I have made an attempt at an "OO-refactoring" but I think this is only partial.
  • The automatic wiring-in of the bulk fluid code would also be ideal.
  • I think the bulk (and maybe singlet OZ) code can probably be simplified - I think it uses far from ideal discrete data structures.
  • The capture of the solver text can possibly use a now in-built Streamlit widget but this is untested (can't find it as yet - maybe still to be released - 1.37 currently).