Impurity scaling

[asztalosors]

Mass scaling should improve handling of impurities. Update should be made to the CRM routines. Temperature profiles of various impurities will be scaled and shifted with their mass.

[asztalosors]

Papers describing the handling of multiply charged ion impact excitation and ionization are as follows: https://iopscience.iop.org/article/10.1088/0953-4075/27/1/017 for Li https://doi.org/10.1016/j.adt.2008.06.001 for Na

The idea behind the mass scaling of impurities is to adjust the impurity temperature profile to a proton equivalent temperature profile. Cross-section considering single charged ions such as: H, D, T, He(+), Li(+), .... are treated equivalently.

Mass scaling of higher charged states is not trivially related to proton masses. Investigation is in order (see papers).

[asztalosors]

OK. So we are at an impasse.

The charge scaling functions have an embedded mass scaling as well. q = 1 charge is based on Li + H (A=1) q = 2 charge is based on Li + He(A=4) q = 4 charge is based on Li + Be(A=9) q = 5 charge is based on Li + B(A=11) q = 6 charge is based on Li + C(A=12) q = 8 charge is based on Li + O(A=18) For Sodium: q = 1 charge is based on Na + H (A=1) q = 2 charge is based on Na + He(A=4) q = 4 charge is based on Na + Be(A=9)

All H isotopes and single ionized impurities (He3+), (He4+) .... will have their temperature profiles re-scaled to proton impact energies: T{D*} = T{D}*scale; where scale = sqrt(m_{D} / m{H}). All q = 2 charged particles will be scaled to He impact energies .... and so on.

This means that correct mass scaling requires 2 mass values, one of the species in question, and one bound to the charged state. The latter information is not stored in ROD and needs be.

[asztalosors]

This leaves us with multiple options:

1.(fastest) Add a dictionary by linking charged states to atomic numbers. This means to append the atomic_db. 2.(preferred) Create a pandas where the actual relative atomic masses are stored for all of the atoms of interest. Add this to atomic_db and do it more correctly.

3. Use via pip isntall external libraries such as or git checkout:

3.1. https://pypi.org/project/mendeleev/ (this one seems nice. might be more problematic on windows but seems cute.) 3.2. https://github.com/jhykes/nuclide-data seems huge and slow to parse through.

4. Use what ever CHERAB is using (That might be a future interface)
5. Use AMNS (That is SF at this moment)

[gergopokol]

For the moment 1. (fastest) option is to be implemented, but in a structure that facilitates later more correct treatments. It has been decided that the coefficientmatrixmodule will receive the rates produced specifically to interactions with the plasma species defined in the input profiles. There will be an intermediate layer between coefficientmatrix and atomic_db that implements the hacking on the data given in atomic_db that is necessary to produce the rates for the requested interactions.

This will facilitate the inclusion of further atomic databases. Accordingly, present atomic_db is to be renamed to atomic_db_renate. The intemediate layer is to be called atomic_db.

[asztalosors]

Apparently routines do work properly. There might be an error in the input files for ROD. Namely: H beam in He plasma. ion1: (q,Z,A) = (1,1,2), which is D. Benchmark fails Li beam in D plasma. ion1: (q,Z,A) = (1,1,2), which is D. Benchmark OK Na beam in H plasma. ion1: (q,Z,A) = (1,1,2), which is D. Benchmark fails.

[asztalosors]

The current state of RENATE benchmarks:

1. H plasma in Na beam. OK

2. D plasma in Li beam. OK

3. He plasma in H beam. Fail.

[asztalosors]

A detailed study on mass and q scanning is required for comprehensive RENATE-ROD acceptance testing.

[asztalosors]

Atomic DB unittesting needs to be fixed

[asztalosors]

All atomic data tests pass. AtomicDB plotting routines need be updated.

[asztalosors]

Showing 3T+ and 3He+ rates. [q,Z,A] = (1,1,3), (1,2,3) Should match as they use q=1 rates and mass scaled to A=3.

Showing H, D, T. Mass scaling gives a slight advantage: rates increase for heavier ions at higher species temperatures.

Showing 3He+; 3He++; 4He+ and 4He++. Q scaling is much much more impact full then mass scaling.