Calculator for the CO2 parasitic energy from CO2 and N2 isotherms
calc_pe computes the parasitic energy for CO2 capture from CO2 and N2 isotherms.
git clone https://github.com/danieleongari/calc_pe.git cd calc_pe pip install .
Input and run
$ calc_pe Mg-MOF74 coal -rho 914.88 -cp 896 -process TPSA -datapath ./tests/
calc_pe --help for the input description.
calc_pe --log for printing the debug log file.
The isotherm data should be put in the
The temperature at which the isotherm data is calculated is automatically read from the filename
Isotherms are fitted using
fill_value = uptake.max(). Therefore, the isotherm should be well saturated, because for higher pressures the loading is extrapolated as the maximum uptake.
The heat of adsorption (HoA) needs to be provided in kJ/mol for all the loading pressures of the isotherm. It is needed to shift the original isotherm to a new temperature using the Classius-Clapyeron equation. Note that the HoA is defined here with a NEGATIVE value.
You can provide density and cp as single value files
rho.csv: see the tests as example.
For testing the minimal inputs are:
$ cd tests/ $ calc_pe Mg-MOF74 coal $ calc_pe HKUST-1 coal
In the output, the program prints:
Mg-MOF74: PE(MJ/kg)= 0.867: Pd(bar)= 0.01 Td(K)= 333.0 EL(-) = 0.235 Q(MJ/kg)= 0.124 Wcomp(MJ/kg)= 0.743 WCv(kg/m3)= 114.655 WCg(kg/kg)= 0.193 pur(-)= 0.967
- Name of the adsorbent
PE(MJ/kg): parasitic energy per kg of CO2 (Note: PE=Q+Wcomp)
Pd(bar): optimal desorption pressure
Td(K): optimal desorption temperature
EL(J/J): fraction of electricity loss
Q(MJ/kg): heat requirement
Wcomp(MJ/kg): compression work
WCv(kg/m3): volumetric working capacity, i.e., mass of CO2 produced per m2 of bed, considering
WCg(kg/kg): gravimetric working capacity, i.e., mass of CO2 produced per kg of bed, considering
pur(mol/mol): molar fraction of CO2 final purity (-)
A warning is printed in case of negative working capacity for all the tested desorption conditions, e.g.:
$ calc_pe HKUST-1 air HKUST-1: Unfeasible process!
The Henry coefficient for CO2 is a good pre-screening parameter
The working capacity is also very important, since it allows for less cycles using the same amount of adsorbent (or less adsorbent needed with the same cycles).
The final CO2 purity is less than the imposed purity,
-yd(default: 0.99): we use the
ydvalue as an approximation of the gas phase at desorption to get the uptake in the adsorbent at the desorption condition (using IAST). Note that the PE is not very sensitive to
yd(see Joos et al. (2016)) and there is not a motivated need for reiteration. The final CO2 purity is computed as the working capacity of CO2 over the sum of the working capacities of both CO2 and N2.
By default the program prints the results for optimal PE (i.e., the lowest). However, one can search for other optimal parameters by using the
Qif he is not interest in compressing the CO2, highest working capacity (
WC) or highest CO2 final purity (
pur). Note that these may not be anymore optimization problems, returning just the max/min T and P conditions.
If you use calc_pe, please consider citing:
- Evaluating different classes of porous materials for carbon capture (2014)
- In silico screening of carbon-capture materials (2012)
This program has been used in:
- Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks
- Johanna M. Huck
- Li-Chiang Lin
- Cory M. Simon
- Adam Berger
- Daniele Ongari (restyling, December 2018)
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