Fix literature reference, tweak code for HIC isotherms

Fixes the literature reference in the code and the docs of the HIC binding models. Also removes unnecessary casts and promotes the constant water activity to a (constant) parameter with a default value.
modsim · Apr 28, 2023 · 4b55de8 · 4b55de8
1 parent 25e87b1
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diff --git a/doc/interface/binding/hic_constant_water_activity.rst b/doc/interface/binding/hic_constant_water_activity.rst
@@ -1,7 +1,7 @@
 .. _hic_constant_water_activity_config:
 
-Constant Water Activity
-~~~~~~~~~~~~~~~~~~~~~~~
+HIC Constant Water Activity
+~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
 **Group /input/model/unit_XXX/adsorption – ADSORPTION_MODEL = HIC_CONSTANT_WATER_ACTIVITY**
 

diff --git a/doc/interface/binding/hic_water_on_hydrophobic_surfaces.rst b/doc/interface/binding/hic_water_on_hydrophobic_surfaces.rst
@@ -1,7 +1,7 @@
 .. _hic_water_on_hydrophobic_surfaces_config:
 
-Water on Hydrophobic Surfaces
-~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+HIC Water on Hydrophobic Surfaces
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
 **Group /input/model/unit_XXX/adsorption – ADSORPTION_MODEL = HIC_WATER_ON_HYDROPHOBIC_SURFACES**
 

diff --git a/doc/literature.bib b/doc/literature.bib
@@ -414,7 +414,7 @@ @article{Benedikt2019
 URL = { https://doi.org/10.1021/acs.est.8b05873},
 eprint = { https://doi.org/10.1021/acs.est.8b05873}
 }
-@article{WANG201671,
+@article{Wang2016,
 title = {Water on hydrophobic surfaces: Mechanistic modeling of hydrophobic interaction chromatography},
 journal = {Journal of Chromatography A},
 volume = {1465},
@@ -425,7 +425,7 @@ @article{WANG201671
 url = {https://www.sciencedirect.com/science/article/pii/S0021967316310263},
 author = {Gang Wang and Tobias Hahn and Jürgen Hubbuch},
 }
-@article{JAPEL2022463408,
+@article{Jaepel2022,
 title = {Bayesian optimization using multiple directional objective functions allows the rapid inverse fitting of parameters for chromatography simulations},
 journal = {Journal of Chromatography A},
 volume = {1679},

diff --git a/doc/modelling/binding/hic_constant_water_activity.rst b/doc/modelling/binding/hic_constant_water_activity.rst
@@ -1,12 +1,12 @@
 .. _hic_constant_water_activity_model:
 
-Constant Water Activity
-~~~~~~~~~~~~~~~~~~~~~~~
-This model implemments the HIC Isotherm assuming a constant water activity as described by Jäpel and Buyel :cite:j 2022
+HIC Constant Water Activity
+~~~~~~~~~~~~~~~~~~~~~~~~~~~
+This model implemments the HIC isotherm assuming a constant water activity as described by Jäpel and Buyel :cite:`Jaepel2022`.
 
 .. math::
     \begin{align}
-        \beta&=\beta_0 e^{c_{p,0}\beta_1}\\
+        \beta &= \beta_0 e^{c_{p,0}\beta_1} \\
         \frac{\mathrm{d}q_i}{\mathrm{d}t} &= k_{a,i} c_{p,i} \left( 1 - \sum_j \frac{q_j}{q_{max,j}} \right)^{\nu_i} - k_{d,i} q_i 0.1^{\nu_i \beta}
     \end{align}
 

diff --git a/doc/modelling/binding/hic_water_on_hydrophobic_surfaces.rst b/doc/modelling/binding/hic_water_on_hydrophobic_surfaces.rst
@@ -1,21 +1,20 @@
 .. _hic_water_on_hydrophobic_surfaces_model:
 
-Water on Hydrophobic Surfaces
-~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+HIC Water on Hydrophobic Surfaces
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
-This model implements a slightly modified version of the HIC Isotherm by Wang et al. based on their 2016 paper :cite:`WANG201671`.
+This model implements a slightly modified version of the HIC isotherm by Wang et al. based on their 2016 paper :cite:`Wang2016`.
 A naive multicomponent version was added that reduces to the original formulation if only 1 binding species is present.
 
 .. math::
 
     \begin{align}
-		\beta&=\beta_0 e^{c_{p,0}\beta_1}\\
-		\frac{\mathrm{d}q_i}{\mathrm{d}t} &= k_{a,i} c_{p,i} \left( 1 - \sum_j \frac{q_j}{q_{max,j}} \right)^{\nu_i}
-		- k_{d,i} q_i  \left(\sum_j q_j \right)^{\nu_i \beta}
+		\beta &= \beta_0 e^{c_{p,0}\beta_1} \\
+		\frac{\mathrm{d}q_i}{\mathrm{d}t} &= k_{a,i} c_{p,i} \left( 1 - \sum_j \frac{q_j}{q_{max,j}} \right)^{\nu_i} - k_{d,i} q_i  \left(\sum_j q_j \right)^{\nu_i \beta}
     \end{align}
    
-Component :math:`c_0` is assumed to be salt without a bound state.
-Multiple bound states are not supported.
-Components without bound state (i.e., salt and non-binding components) are supported.
+- Component :math:`c_0` is assumed to be salt without a bound state.
+- Multiple bound states are not supported.
+- Components without bound state (i.e., salt and non-binding components) are supported.
 
 For more information on model parameters required to define in CADET file format, see :ref:`hic_water_on_hydrophobic_surfaces_config`.