2025 03 06 to 2025 03 13 - ondrejch/Molten_salt_chemistry GitHub Wiki

Action Items from the Last Meeting

Ondrej

• Check Simulation_Surrogacy/test-map.py

Jorge

• We could not meet this week Due to Schedule Conflicts
• Had a pretty busy week due to an Ops 1 Test and a series of quizes and hws that kept me busy
• Was able to open some more of the h5 files and look inside
• Was wondering how to set up the tallies file and taking Dr.Chvala's lecture on Reactor Physics 101 into account.

Braden

• Feedback from Dr. Bessmann
  • Takeaway: I am on the right track, but should include consideration for radius as I originally planned (This is way better than melting point). A second mapping methodology will be drafted but is second in priority after building the SCALE_2_Thermochimica Framework.

I looked over your methodology and had a conversation with a colleague in chemistry about it as well. My approach has generally been more simplistic. There are two key properties for consideration for surrogate cations that are substantially more important than the other factors, and those are valence/oxidation state and Shannon radius. Obviously, the most important factor is the ease of adopting the valence state of the cation the surrogate is to represent. The next most important factor is the ionic radius in the coordination of interest, such as octahedral. If you want to get more sophisticated than that you can begin to look at correlations with respect to ionic strength and the Davis structure factor, which we have used in the past to judge whether a phase is stable.

• Locs Code

  • Sunk several hours into c++ to python conversion of Loc's code, however I am pivoting due to questions regarding some of the methods he used that I do not feel can be answered in a timely manner.
    • Q #1) What is the purpose of his themocalcs in the decoupling module? A good Idea but somewhat obsolete with the MSTDB
    • Q #2) Why manually manipulate the Scale Output? There seems to be some trimming of the data that I would like to avaoid
    • This Version is not compatible with the last 3-4 months of our own efforts
  • The Version I have been editing can be found here
    • Note: Concept Map on Readme, python_Implementation_Plan and python_implementation

• Presentation Slides

  • First Draft : Revised_1_Slide Deck A Scoping Study for MSRs - Copy.pptx

I would appreciate some feedback on these pre-practice presentation next monday.

• My Code
  • I formulated a revised, far more detailed plan for my version of the scale_2_thermochimica code:

Plan:

1. Ask Erika's Permission and add here as co-author
2. Build the code as described below (single time step)
3. (Hopeful) Build Wrapper that will run code for all time steps and create useful graphs (Redox w/ time)
4. (Hopeful) Do this for all Erikas Runs
5. (Hopeful) Implement and compare between Mapping Method 1 & 2.
6. (After Conference) Implement Scale -> iso_vector.json code
7. (After Conference) Streamline Code to conserve memory
8. (After Conference) Develop Separation Tracking and Implement into Origen Time Steps
9. (After Conference) Re-Run Loc's exploration of chemical control

Plans for This week

Jorge

• Processing Results

Braden

• Proceed with Code Plan and build poster
• Write Oral Presentation Script