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CorySimon / pyIAST

Ideal Adsorbed Solution Theory
MIT License
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CODE #13

Closed ERIC94067 closed 4 years ago

ERIC94067 commented 4 years ago

Is this part included in the program you give?

df_N2 = pd.read_csv("N2.csv") N2_isotherm = pyiast.ModelIsotherm(df_N2, loading_key="Loading(mmol/g)", pressure_key="P(bar)", model="Henry")

df_CO2 = pd.read_csv("../CO2.csv") CO2_isotherm = pyiast.ModelIsotherm(df_CO2,re_key="P(bar)", model="Langmuir")

df_H2O = pd.read_csv("../H2O.csv") H2O_isotherm = pyiast.ModelIsotherm(df_H2O, loading_key="Loading(mmol/g)", pressure_key="P(bar)", fill_vaule=df_H2O["Loading(mmol/g)"].max())

list of CO2,N2 and H2O oartial pressures (bar)

partial_pressures = [0.166,0.679,0.02] component_loadings = pyiast.iast(partial_pressures, [CO2_isotherm,N2_isotherm, H2O_isotherm])

total_pressure = 65.0 #total bulk gas pressure (bar) adsorbed_mole_fralctions = [0.5,0.5] #deslired adsorbed mole fractions gas_mole_fractions, component_loadings = pyiast.reverse_iast( adsorbed_mole_fralctions, total_pressure, [ch3ch3_isotherm, ch4_isotherm])

I find this in paper but don't find it in code

SimonEnsemble commented 4 years ago

so I added the data (.csv's) to run this snippet of code in the ternary_example folder. see here. so launch the Jupyter Notebook from that folder, then you can run that code and it will read in the data in that directory.