"The superancillary equation for PC-SAFT has been developed, and is much more involved than that of the cubic EOS. As a consequence, the superancillary equation has been provided as a separate package rather than integrating it into to teqp to minimize the computational overhead. It can be installed from PYPI with: ``pip install PCSAFTsuperanc``"
"The superancillary equation for PC-SAFT has been developed, and is much more involved than that of the cubic EOS. As a consequence, the superancillary equation has been provided as a separate package rather than integrating it into to teqp to minimize the binary size of teqp. It can be installed from PYPI with: ``pip install PCSAFTsuperanc``"
]
},
{
"cell_type": "markdown",
"id": "0bdf568f",
"metadata": {},
"source": [
"## Maximum density\n",
"\n",
"The maximum number density allowed by the EOS is defined based on the packing fraction. To get a molar density, divide by Avogadro's number. The function is conveniently exposed in Python:"
"max_rhoN/6.022e23 # the maximum molar density in mol/m^3"
]
]
}
}
],
],
...
...
%% Cell type:markdown id:f406bbb5 tags:
%% Cell type:markdown id:f406bbb5 tags:
# PC-SAFT
# PC-SAFT
The PC-SAFT implementation in teqp is based on the implementation of Gross and Sadowski (https://doi.org/10.1021/ie0003887), with the typo from their paper fixed. It does NOT include the association contribution, only the dispersive contributions.
The PC-SAFT implementation in teqp is based on the implementation of Gross and Sadowski (https://doi.org/10.1021/ie0003887), with the typo from their paper fixed. It does NOT include the association contribution, only the dispersive contributions.
The model in teqp requires the user to specify the values of ``sigma``, ``epsilon/kB``, and ``m`` for each substance. A very few substances are hardcoded in teqp, for testing purposes.
The model in teqp requires the user to specify the values of ``sigma``, ``epsilon/kB``, and ``m`` for each substance. A very few substances are hardcoded in teqp, for testing purposes.
%% Cell type:raw id:d9efd027 tags:
%% Cell type:raw id:d9efd027 tags:
The Python class is here: :py:class:`PCSAFTEOS <teqp.teqp.PCSAFTEOS>`
The Python class is here: :py:class:`PCSAFTEOS <teqp.teqp.PCSAFTEOS>`
Fine-tuned values of $k_{ij}$ can be provided when instantiating the model. A complete matrix of all the $k_{ij}$ values must be provided. This allows for asymmetric mixing models in which $k_{ij}\neq k_{ji}$.
Fine-tuned values of $k_{ij}$ can be provided when instantiating the model. A complete matrix of all the $k_{ij}$ values must be provided. This allows for asymmetric mixing models in which $k_{ij}\neq k_{ji}$.
%% Cell type:code id:a32c41b5 tags:
%% Cell type:code id:a32c41b5 tags:
``` python
``` python
k_01=0.01;k_10=k_01
k_01=0.01;k_10=k_01
kmat=[[0,k_01,0],[k_10,0,0],[0,0,0]]
kmat=[[0,k_01,0],[k_10,0,0],[0,0,0]]
teqp.PCSAFTEOS(coeffs,kmat)
teqp.PCSAFTEOS(coeffs,kmat)
```
```
%% Output
<teqp.teqp.PCSAFTEOS at 0x26ec5dde870>
%% Cell type:markdown id:ca52e844 tags:
%% Cell type:markdown id:ca52e844 tags:
## Superancillary
## Superancillary
The superancillary equation for PC-SAFT has been developed, and is much more involved than that of the cubic EOS. As a consequence, the superancillary equation has been provided as a separate package rather than integrating it into to teqp to minimize the computational overhead. It can be installed from PYPI with: ``pip install PCSAFTsuperanc``
The superancillary equation for PC-SAFT has been developed, and is much more involved than that of the cubic EOS. As a consequence, the superancillary equation has been provided as a separate package rather than integrating it into to teqp to minimize the binary size of teqp. It can be installed from PYPI with: ``pip install PCSAFTsuperanc``
%% Cell type:markdown id:0bdf568f tags:
## Maximum density
The maximum number density allowed by the EOS is defined based on the packing fraction. To get a molar density, divide by Avogadro's number. The function is conveniently exposed in Python:
