calc_Iij

despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python.calc_Iij

calc_Iij(rho, T, xi, epsilonii_avg, sigmaii_avg, sigmakl, xskl)[source]

Reference fluid pair correlation function used in calculating association sites

Parameters:

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

  • T (float) – Temperature of the system [K]

  • xi (numpy.ndarray) – Mole fraction of each component, sum(xi) should equal 1.0

  • epsilonii_avg (numpy.ndarray) – Array of average Mie diameters for component i

  • sigmaii_avg (numpy.ndarray) – Array of average Mie diameters for component i

  • sigmakl (numpy.ndarray) – Matrix of Mie diameter for groups (k,l)

  • xskl (numpy.ndarray) – Matrix of mole fractions of bead (i.e. segment or group) k multiplied by that of bead l

Returns:

Iij – A temperature-density polynomial correlation of the association integral for a Lennard-Jones monomer. This matrix is (len(rho) x Ncomp x Ncomp)

Return type:

numpy.ndarray