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Some introspection about molecular structure #442

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Yurlungur opened this issue Dec 5, 2024 · 3 comments
Open

Some introspection about molecular structure #442

Yurlungur opened this issue Dec 5, 2024 · 3 comments
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enhancement New feature or request good first issue Good for newcomers help wanted Extra attention is needed

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@Yurlungur
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In his review of #439, @pdmullen pointed out that it would be nice to initialize an ideal gas with, e.g.,

IdealGas(Real gm1, MeanAtomicProperties prop)

and compute Cv automatically from that. But this would require knowledge of, e.g., the mean molecular weight $\mu$, rather than the mean atomic mass.

This may also be relevant for more detailed 3T models. We should consider a strategy to enable this down the line. Perhaps, for example, by storing the number of atoms in a molecule in the MeanAtomicProperties struct, or by passing this in to the ideal gas constructor.

@Yurlungur Yurlungur added enhancement New feature or request good first issue Good for newcomers help wanted Extra attention is needed labels Dec 5, 2024
@Yurlungur Yurlungur self-assigned this Dec 5, 2024
@jhp-lanl
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jhp-lanl commented Dec 5, 2024

3T usually implies ionization and ionization (at least for gasses) implies dissociated atoms rather than molecules. In other words I'd think that for most 3T applications, you'd choose the atomic form of the species of interest.

If we get to an ionization model, we might want to differentiate between mean atomic mass and mean molecular mass so that an ionized molecule can dissociate.

@Yurlungur
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Agreed with this assessment. I think for now this implies the introspection for molecules is not relevant. Closing this issue for now.

@Yurlungur Yurlungur reopened this Dec 18, 2024
@Yurlungur
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This came up again---perhaps for a non-molecular ideal gas, we should have the ability to construct $C_v$ from $\Gamma$ and mean atomic properties.

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