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fix initial layer radii in R2_FB
R2 means reduction from magnetite to wüstite and like in Kinaci et al. (2020) we should assume that reduction from hematite to magnetite is already completed to avoid mixing the reaction processes; hence, start the simulation with a negligible hematite layer
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@ -87,7 +87,7 @@ fix pore_diameter ore property/global pore_diameter_ore scalar 1.e-7
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fix layerDensities ore property/global density_ore vector 7870. 5740. 5170. 5240.
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# define layer properties
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fix LayerRelRadii ore property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98
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fix LayerRelRadii ore property/atom relRadii vector yes no no 1.0 0.999 0.998 0.001
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###############
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# Write data into files for post-processing
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