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Shared layer surface area function #33

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@jtgasparik jtgasparik commented Apr 10, 2025

To transfer mass between layers, the diffusion rxn will require diffusion fluxes multiplied by the inter-facial area shared between the layers. The mass transfer between layers is based on the flux equations described in Shiraiwa et al. (2012). This PR adds the surface area computation to the single particle aerosol representation.

This function, a prerequisite for the diffusion rxn, computes the surface area of the inter-facial layer considered. The diffusion rxn has not yet been added to the code. The function inputs include the aero_phase_idx_first and aero_phase_idx_second associated with the inner and outer layer phase considered in the mass transfer, respectively. These input phases are output from the adjacent_phases function, which checks if two phases are in adjacent layers and indicates associated phase pairs (index_pairs variable).

When multiple phases exist in the same layer, the surface area shared by the adjacent phases considered will scale according to volume occupied by a phases in their associated layers. The phase configuration chosen is known as "fractional volume overlap", meaning the surface area is multiplied by the fractional overlap f_first * f_second * total_interface_surface_area where f_first = volume_phase_first / volume_total_layer_first and f_second = volume_phase_second / volume_total_layer_second.

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@mattldawson mattldawson left a comment

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Looking really good! I'm still working through the math, but I had a couple requests that maybe could be addressed in the meantime?

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Looking good! I think we'll need to work a little on the partial derivative calculations. I added a comment, but we can talk more in person to work through the math if it would help.

@jtgasparik jtgasparik marked this pull request as ready for review May 12, 2025 18:31
@jtgasparik jtgasparik requested a review from mattldawson May 12, 2025 18:33
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Getting closer! I think the calculation of the interface area might need to be modified a little. See what you think.

CONC_water / DENSITY_water +
CONC_salt / DENSITY_salt ); // volume density of layer 3 (m3/m3)

double eff_rad_expected = pow( ( 3.0 / 4.0 / 3.14159265359 * volume_density ), 1.0/3.0 );
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This looks like it is the surface area of the whole particle (based on the total volume of the particle). I think this should actually be the surface area of the second layer from the center (calculated by summing the total volume of the core and the middle layer)

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3 participants