.. _colloidal_particle_adsorption_config: Colloidal Particle Adsorption ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ **Group /input/model/unit_XXX/particle_type_ZZZ/adsorption – ADSORPTION_MODEL = COLLOIDAL_PARTICLE_ADSORPTION** For information on model equations, refer to :ref:`colloidal_particle_adsorption_model`. ``IS_KINETIC`` Selects kinetic or quasi-stationary adsorption mode: 1 = kinetic, 0 = quasi-stationary. If a single value is given, the mode is set for all bound states. Otherwise, the adsorption mode is set for each bound state separately. =================== ========================= ========================================= **Type:** int **Range:** {0,1} **Length:** 1/NTOTALBND =================== ========================= ========================================= ``CPA_TEMPERATURE`` Absolute temperature :math:`T` **Unit:** :math:`\mathrm{K}` =================== ========================= ========================================= **Type:** double **Range:** :math:`> 0` **Length:** 1 =================== ========================= ========================================= ``CPA_IONIC_STRENGTH`` Ionic strength :math:`I_m` of the mobile phase. Required but ignored if ``CPA_IONIC_VALENCE`` is set (ionic strength is then computed from the pore-phase concentrations). **Unit:** :math:`\mathrm{mol \, m^{-3}}` =================== ========================= ========================================= **Type:** double **Range:** :math:`> 0` **Length:** 1 =================== ========================= ========================================= ``CPA_PERMITTIVITY`` Relative permittivity :math:`\varepsilon` of the solvent =================== ========================= ========================================= **Type:** double **Range:** :math:`> 0` **Length:** 1 =================== ========================= ========================================= ``CPA_LIGAND_DENSITY`` Ligand surface density :math:`\Gamma_L` **Unit:** :math:`\mathrm{mol \, m^{-2}}` =================== ========================= ========================================= **Type:** double **Range:** :math:`\ge 0` **Length:** 1 =================== ========================= ========================================= ``CPA_LIGAND_CHARGE_FULL`` Charge of the fully protonated ligand :math:`\zeta_L` =================== ========================= ========================================= **Type:** double **Range:** :math:`\ge 0` **Length:** 1 =================== ========================= ========================================= ``CPA_LIGAND_PK`` Dissociation constant :math:`\mathrm{p}K_L` of the ligand =================== ========================= ========================================= **Type:** double **Range:** :math:`> 0` **Length:** 1 =================== ========================= ========================================= ``CPA_PH_REF`` Reference pH value :math:`\mathrm{pH}_{\mathrm{ref}}` for the protein charge polynomial =================== ========================= ========================================= **Type:** double **Range:** :math:`\ge 0` **Length:** 1 =================== ========================= ========================================= ``CPA_SPECIFIC_SURFACE_AREA`` Specific adsorber surface area per skeleton volume :math:`A_{s,i}`. Entries of non-binding components are not used and may be set to zero. **Unit:** :math:`\mathrm{m^{-1}}` =================== ========================= ========================================= **Type:** double **Range:** :math:`> 0` **Length:** NCOMP =================== ========================= ========================================= ``CPA_RADIUS`` Hydrodynamic radius :math:`a_i` of each protein component. Entries of non-binding components are not used and may be set to zero. **Unit:** :math:`\mathrm{m}` =================== ========================= ========================================= **Type:** double **Range:** :math:`> 0` **Length:** NCOMP =================== ========================= ========================================= ``CPA_EFFECTIVE_CHARGE_COEF`` Matrix of coefficients :math:`z_{i,k}` for the pH-dependent protein net charge. Matrix rows correspond to increasing polynomial powers :math:`k=0,\ldots,P`, and columns correspond to components. The first row therefore contains the constant charges :math:`z_{i,0}` at :math:`\mathrm{pH}=\mathrm{pH}_{\mathrm{ref}}`. The net charge is .. math:: Z_i(\mathrm{pH}) = z_{i,0} + \sum_{k=1}^{P} z_{i,k} \left(\mathrm{pH}-\mathrm{pH}_{\mathrm{ref}}\right)^k. The matrix is supplied in polynomial-order-row-major ordering. Every row must contain one value for every component, including non-binding components. Coefficients that do not apply should be set to zero. =================== ============================== ========================================= **Type:** double **Range:** :math:`\mathbb{R}` **Length:** NCOMP * (P + 1) =================== ============================== ========================================= ``CPA_LAT_CHARGE`` Lateral charge :math:`Z_{\mathrm{lat},i}` used for computing the pairwise Yukawa coefficient :math:`\beta_{ij}` in the lateral protein–protein interaction =================== ============================== ========================================= **Type:** double **Range:** :math:`\mathbb{R}` **Length:** NCOMP =================== ============================== ========================================= ``CPA_DELTA_REF`` Reference interaction layer thickness :math:`\delta_{i,\mathrm{ref}}` Entries of non-binding components are not used and may be set to zero. =================== ========================= ========================================= **Type:** double **Range:** :math:`\ge 0` **Length:** NCOMP =================== ========================= ========================================= ``CPA_DELTA_LIN`` Linear coefficient :math:`\delta_{i,\mathrm{lin}}` for the logarithmic interaction layer thickness parameterisation =================== ========================= ========================================= **Type:** double **Range:** :math:`\ge 0` **Length:** NCOMP =================== ========================= ========================================= ``CPA_KKIN`` Kinetic prefactor :math:`k^*_{\mathrm{kin},i}` used to calculate the kinetic rate constant :math:`k_{\mathrm{kin},i}`. **Unit:** :math:`\mathrm{s^{-1}}` =================== ========================= ========================================= **Type:** double **Range:** :math:`\ge 0` **Length:** NCOMP =================== ========================= ========================================= ``CPA_PROTON_IDX`` 0-based index of the proton/pH component in the mobile phase (optional, defaults to 0). The corresponding component must be non-binding (``NBOUND = 0``). =================== ========================= ========================================= **Type:** int **Range:** :math:`\ge 0` **Length:** 1 =================== ========================= ========================================= ``CPA_IONIC_VALENCE`` Integer valence charge :math:`z_i` for each component (optional). If provided, the ionic strength is computed from the pore-phase concentrations, and the Davies activity correction is applied to the proton component when computing pH. The vector must contain one entry per component (``NCOMP`` values). Components that do not contribute to the ionic strength, should be assigned a charge of zero. Note that a charge of zero also disables the Davies activity correction for that component, so assigning :math:`z = 0` to the proton component yields :math:`\gamma_{\mathrm{H}^+} = 1`. =================== =============================== ========================================= **Type:** int **Range:** :math:`\mathbb{Z}^+` **Length:** NCOMP =================== =============================== ========================================= ``CPA_MAXITER`` Maximum number of Newton iterations for solving the adsorber surface potential :math:`\psi_{0,A}` (optional, defaults to 100). If the solver does not converge, a warning is emitted and the last iterate is used. =================== ========================= ========================================= **Type:** int **Range:** :math:`\ge 1` **Length:** 1 =================== ========================= =========================================