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How to write a UDF for gas-liquid reaction in ANSYS FLUENT?
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+ Chemical reactions
+ Reaction kinetics
+ Macro
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Mick Bacon
How to write a UDF for gas-liquid reaction in ANSYS FLUENT?
I don't use ASYS software. My favorite software for kinetic modeling is COPASI. I would write the mechanism as following CO2(g) = CO2 CO2 + H2O = H2CO3 (the rate constant must be known) H2CO3 + H2O = HCO3- + H3O+ pKa is known HCO3- + H2O = CO3-- + H3O+ pKa is known 2 H2O = HO- + H3O+ , [HO-]*[H3O+] = 1e-14 MeA + H2O = MeAH+ pKa is known The solubility of CO2 in water is low, therefore I doubt that the reaction (11) takes place. If you have CO2 in the gas phase and the volume of the gas phase is significantly larger than that of the solution, then you can assume at under vigorous stirring [CO2] ~ constant
I don't use ASYS software. My favorite software for kinetic modeling is COPASI. I would write the mechanism as following CO2(g) = CO2 CO2 + H2O = H2CO3 (the rate constant must be known) H2CO3 + H2O = HCO3- + H3O+ pKa is known HCO3- + H2O = CO3-- + H3O+ pKa is known 2 H2O = HO- + H3O+ , [HO-]*[H3O+] = 1e-14 MeA + H2O = MeAH+ pKa is known The solubility of CO2 in water is low, therefore I doubt that the reaction (11) takes place. If you have CO2 in the gas phase and the volume of the gas phase is significantly larger than that of the solution, then you can assume at under vigorous stirring [CO2] ~ constant
I don't use ASYS software. My favorite software for kinetic modeling is COPASI.
I would write the mechanism as following
CO2(g) = CO2
CO2 + H2O = H2CO3 (the rate constant must be known)
H2CO3 + H2O = HCO3- + H3O+ pKa is known
HCO3- + H2O = CO3-- + H3O+ pKa is known
2 H2O = HO- + H3O+ , [HO-]*[H3O+] = 1e-14
MeA + H2O = MeAH+ pKa is known
The solubility of CO2 in water is low, therefore I doubt that the reaction (11) takes place.
If you have CO2 in the gas phase and the volume of the gas phase is significantly larger than that of the solution, then you can assume at under vigorous stirring [CO2] ~ constant
I don't use ASYS software. My favorite software for kinetic modeling is COPASI.
I would write the mechanism as following
CO2(g) = CO2
CO2 + H2O = H2CO3 (the rate constant must be known)
H2CO3 + H2O = HCO3- + H3O+ pKa is known
HCO3- + H2O = CO3-- + H3O+ pKa is known
2 H2O = HO- + H3O+ , [HO-]*[H3O+] = 1e-14
MeA + H2O = MeAH+ pKa is known
The solubility of CO2 in water is low, therefore I doubt that the reaction (11) takes place.
If you have CO2 in the gas phase and the volume of the gas phase is significantly larger than that of the solution, then you can assume at under vigorous stirring [CO2] ~ constant
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