calc_hard_sphere_matricies

despasito.equations_of_state.saft.saft_toolbox.calc_hard_sphere_matricies

calc_hard_sphere_matricies(T, sigmakl, bead_library, beads, Cprefactor_funcion)[source]

Computes matrix of hard sphere interaction parameters dkk, dkl, and x0kl.

This does not include function specific or association terms.

Parameters:

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

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

  • bead_library (dict) – A dictionary where bead names are the keys to access EOS self interaction parameters:

    • epsilon: \(\epsilon_{k,k}/k_B\), Energy well depth scaled by Boltzmann

    constant - sigma: \(\sigma_{k,k}\), Size parameter [m] - mass: Bead mass [kg/mol] - lambdar: \(\lambda^{r}_{k,k}\), Exponent of repulsive term between groups of type k - lambdaa: \(\lambda^{a}_{k,k}\), Exponent of attractive term between groups of type k

  • beads (list[str]) – List of unique bead names used among components

  • Cprefactor_funcion (function) – Function used to calculate prefactor for potential

Returns:

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

  • x0kl (numpy.ndarray) – Matrix of sigmakl/dkl, sigmakl is the Mie radius for groups (k,l)