Concept Map 1 15 20205 - ondrejch/Molten_salt_chemistry GitHub Wiki

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Notes:

  1. A version of these wrappers is already available in C++. However, I will need to update the comp map. Because of this, I am going to go ahead and re-code in Python to aid in general usability once published.

  2. OpenMC integration is a good idea but not something crucial to the conference. This should be reserved as a “bonus” if time allows. However, the code should be built in such a way that this would be easy to implement so that us or anyone interested could follow up later.

  3. The creation of this Isotope Dict as an intermediate ref. will facilitate the sugg. in Note 2.

  4. The conversion Dict will preserve the mole frac. of each isotope. This is crucial so that we can then de-convert the thermochemical outputs to a new Iso. Dict.

  5. Similar to (4), the Comp. Dict preserves the mole frac. for each surrogate and its isotopes.

  6. This "Accuracy Assessment" will be difficult to justify. My current idea is to tabulate the difference between the standard potentials of the surrogate and its candidates. e.g. E = (Acc. = |E_s - E_c| , flag = sign(E_s - E_c)) By having both absolute val and the sign, we can estimate the expected level of similar chemical behavior between surrogate and candidates.

  7. Rather than hard-code the comparison map, it should be a separate file so that it can be easily exchanged. This will allow:

    1. Assessment of Various Maps

    2. Backwards compatibility to older versions or MSTDB.

    3. Easy updates to match new MSTDB.

  8. The sole focus (right now) is Thermochimica via MSTDB, however similar to Note (2), the proposed structure could be applied to factsage or Thermochimica using a different database simply by exchanging the map and wrapper.

  9. The phase data file should be in a format that allows us to track phase behavior (Deposition, Off-Gassing, Sublimation, etc.) with time in addition to mapping the primary simulation(SCALE/OpenMC).

  10. It will be useful to check what leaves the system and how. This may serve as a plug for future iterations of the code which I hope will be introducing some form of meshing to monitor movement of species between phases along the length of a non-isothermal irradiated loop.