poreana.model.
CosineModel
(data_link, n_diff=6, n_df=10, n_diff_radial=6, d0=1, is_print=False)¶This class sets the Cosine Model to calculate the free energy profile and the diffusion profile. The profiles have the typical cosine oscillation. These profiles over the bins are expressed by the following Fourier series. The diffusion profile is calculated between bin i and i+1 over the bin border with
Similarly, the free energy Fourier series can be written:
with the number of bins \(n\), the index of a bin \(i\), the coefficients \(a_{k}\) of the Fourier series and \(k\) as the number of coefficents. The free energy is calculated in the bin center.
For the free energy the coefficient it is assumed that \(a_{0} = 0\).
Parameters: |
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Methods
_calc_profile (coeff, basis) |
This function calculates the diffusion and free energy profile over the bins. |
_cosine_model () |
This function sets a Fourier Cosine Series Model for the MC Diffusion Calculation and determines the initialize profiles. |
_create_basis_border () |
This function creates the basis part in every bin of the Fourier series for the diffusion \(\ln \ (D)\). |
_create_basis_center () |
This function creates the basis part of the Fourier series for the free energy and the radial diffusion profile. |
_init_model () |
This function initializes the coefficient list for the Fourier series and the profile list for the free energy and diffusion profile. |
_init_profiles () |
This function initializes the normal diffusion, radial diffusion and free energy profile over the bins. |