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parameters_doped.txt
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38 lines (31 loc) · 2.13 KB
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File: parameters_doped.txt
Box Dimensions:
x: 256 nm (128 voxels)
y: 256 nm (128 voxels)
z: 128 nm (64 voxels)
Pitch: 2 nm
Fibril Generator Parameters:
Size: FibrilSizeParams(radius_nm_avg=15, radius_nm_std=3, min_fibril_length_nm=100, max_fibril_length_nm=400)
Growth: FibrilGrowthParams(max_num_fibrils=10000, fibril_distribution=<FibrilDistribution.PDS: 1>, c2c_dist_nm=32, symmetrical_growth=True, periodic_bc=False)
Orientation: FibrilOrientationParams(fibril_orientation=<FibrilOrientation.GRF_SAMPLE_ALL: 3>, theta_distribution_csv='data\\theta_distributions\\avg_0p1_theta_distribution.csv', k=0.04, std=0.008)
Post Processor Parameters:
Materials: MaterialParams(mw={1: 166.2842, 2: 166.2842, 3: 276.15}, density={1: 1.1, 2: 1.1, 3: 1.1}, num_materials=4)
CoreShell: CoreShellParams(gaussian_std=3, fibril_shell_cutoff=0.2)
Matrix: MatrixParams(amorph_matrix_Vfrac=0.9, amorph_orientation=True)
Surface Roughness: None
Dopant: DopantParams(dopant_vol_frac=array(0.0242), crystal_dopant_frac=0.5, uniform_doping=False, dopant_orientation=<DopantOrientation.ISOTROPIC_S0: 4>)
Calculated Mole Fractions:
Crystalline Mole Fraction: 0.11699268031801903
Amorphous Mole Fraction: 0.8668544721478038
Dopant Mole Fraction: 0.01615284753417721
Calculated Volume Fractions:
Crystalline Volume Fraction: 0.10554335632324215
Amorphous Volume Fraction: 0.7820209793090822
Dopant Volume Fraction: 0.024200000000000013
Simulation Energies:
C_1s: [270.0, 272.0, 274.0, 276.0, 278.0, 280.0, 282.0, 282.25, 282.5, 282.75, 283.0, 283.25, 283.5, 283.75, 284.0, 284.25, 284.5, 284.75, 285.0, 285.25, 285.5, 285.75, 286.0, 286.5, 287.0, 287.5, 288.0, 288.5, 289.0, 289.5, 290.0, 290.5, 291.0, 291.5, 292.0, 293.0, 294.0, 295.0, 296.0, 297.0, 298.0, 299.0, 300.0, 301.0, 302.0, 303.0, 304.0, 305.0, 306.0, 310.0, 314.0, 318.0, 320.0, 330.0, 340.0]
Materials Dictionary:
Material1: vacuum
Material2: /home/php/DopantModeling-dev/data/refractive_indices/P3HT_database_C_Kedge.txt
Material3: /home/php/DopantModeling-dev/data/refractive_indices/P3HT_database_C_Kedge_isotropic.txt
Material4: /home/php/DopantModeling-dev/data/refractive_indices/Reduced_F4TCNQ_C_Kedge.txt