calc_a1ii

despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python.calc_a1ii

calc_a1ii(rho, Cmol2seg, dkl, l_akl, l_rkl, x0kl, epsilonkl, zetax)[source]

Calculate effective first-order perturbation term \(\bar{a}_{1,ii}\).

Used for the contribution of the monomeric interactions to the free energy per segment.

Parameters:

  • rho (numpy.ndarray) – Number density of system [mol/m^3]

  • Cmol2seg (float) – Conversion factor from from molecular number density, \(\rho\), to segment (i.e. group) number density, \(\rho_S\). Shown in eq. 13

  • dkl (numpy.ndarray) – Matrix of hard sphere diameters for groups (k,l)

  • l_rkl (numpy.ndarray) – \(\lambda_{k,l}\) Matrix of Mie potential repulsive exponents for k,l groups

  • l_akl (numpy.ndarray) – \(\lambda_{k,l}\) Matrix of Mie potential attractive exponents for k,l groups

  • x0kl (numpy.ndarray) – Matrix of sigmakl/dkl, ratio of Mie radius for groups scaled by hard sphere interaction (k,l)

  • epsilonkl (numpy.ndarray) – Matrix of well depths for groups (k,l)

  • zetax (numpy.ndarray) – Matrix of hypothetical packing fraction based on hard sphere diameter for groups (k,l)

Returns:

a1ii – Matrix used in the calculation of the radial distribution function of a hypothetical one-fluid Mie system.

Return type:

numpy.ndarray