2024 11 14 to 2024 11 21 - ondrejch/Molten_salt_chemistry GitHub Wiki

Action Items from the Last Meeting

Initial Redox Runs
- Created Submission Script that runs all files in a directory (Need to modify it to run only .ti files)
- Created post-processing Scripts that plot total phase mole fractions, MSFL mole fractions, and the UF3/UF4 ratio
Put together introductory slides summarizing lit review findings so far and some of my current thermochimica work.
- A_Digital_Twin_for_Corrosion_in_Molten_Salt.pptx
Fellowship Applications (Not Begun)
Reading Dr. Scarlat's work
- Summary of Dr. Scarlats Recent Work
Meeting with Loc to resolve issue
- The meeting was very productive. A summary can be found on the closed issue:#13
- Modifications to Loc's Work must be made to account for loss of Ca and changing inn output formats.
- I will need to create a V2 MSTDB Installation to check functionality.
Creating a Makefile for Loc's project.
- done, seemed to work well. Will test it for Sophie and Jorge's Installation
- Submitted the Makefile to be added to the repository for the code msr-fissin-gas
Helped Sophie get going with Thermochimica
Gave Jorge my past lecture materials for the installation of openmc and subsequent familiarization with its capabilities.
I found this amazing Paper, It does what I was first interested in. Now my work will have something to spring off of. Cool Paper

Varying Redox Runs in Thermochimica
- running different variations of redox reactions in thermochimica to better grasp how changing different factors in reaction state can affect oxidation states
  - beginning with C-O redox reactions only, to have a good baseline
  - started at STP, changing mass only, but planning on moving into changes in pressure and temperature as well
Scanning through some of Professor Scarlat's work
- haven't been able to read too in-depth, but would like to within the next week familiarize myself further with her work, maybe work on compiling a condensed notes of a few of her papers
Other
- talked with Jorge on Tuesday about running thermochimica, showed examples of how I run demo inputs using nano fucntion, etc.
- discussed troubleshooting MSTDB data file inputs with Braden on Friday, issue resolved, but still not clear on what was causing the error in the first place

OpenMC work
- familiarizing myself with OpenMC with the end goal of being able to run and be able to get different spectra analysis
- transferred a past set of problem files into Jupyter Notebook and able to run OpenMC using conda-forge channel
- talked with Sohpie on tuesday and discussed thermochimica and openmc troubleshooting
- continuing problem 2 OpenMC, posted issue regarding it
found an interesting paper that shows a couple graphs and tables of UF4 eutectics and which elements are in the liquid phase, also references a ton of molten salt papers https://www.intechopen.com/chapters/71264

Continue Reviewing Reluca's Work
Fellowship Applications
Investigate determination of Redox Potential Directly from chemical activity
MIT Loop Thermochimica Scoping Runs
Draft Abstract Submissions 2x 250 words, then add a progress estimation and description of remaining work. Include Timeline for abstract, Notification, Publication Draft

What is the best way to learn parallelization for TAC?
Should we move TAC install to MIT loop project and get Dr. Chvala on that as there is no need for a SCALE license to access that group?

Presentation Slides Should have Contact Info and Summary on the Title Slide
3 Major Parallelization methods: User level, OpenMP, MPI
We want to create some Database from the several runs so that we can interface with the data better. (Pandas?)
Parser on Python- Joblib, see sample-decay-dose as an example
Find Salt Cleaning Paper by Reluca