VLLE using organic compounds #373

beltran-ennova · 2024-03-27T16:01:36Z

beltran-ennova
Mar 27, 2024

Description

Is it possible to model VLLE in Reaktoro? I want to define a gas phase and two liquid phases. The gaseous phase is composed of CO2 and it should be able to dissolve into both liquid phases which both contain organic compounds.

I was able to define CO2 in the gaseous phase. However, I can't add CO2 to the liquid phases using nasa-cea.

Example

No response

What is your operating system?

Windows

Additional Information

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allanleal · 2024-03-27T19:44:05Z

allanleal
Mar 27, 2024
Maintainer

Hi @beltran-ennova, in principle, it is possible in Reaktoro to setup a chemical system with any number and type of phases and perform equilibrium calculations. However, for VLLE, potentially further work is needed.

The script below computes the equilibrium state when 1 kg of H2O is mixed with 0.5 mol of CH4 and 0.5 mol of CO2.

Things to note:

The SUPCRTBL database is used (the version with organic aqueous species)
This database does not contain liquid species CO2(l) and CH4(l). In the script below we clone CO2(g) and CH4(g) and change their names and aggregate state (from gas to liquid), and then add them in the database object.
There are many species. It's possible to define the aqueous phase with species of interest only, by specifying their names instead of "speciating".
The liquid and gas phases use Peng-Robinson EOS. However, at the moment, these two phases can both behave as liquid, gas, or supercritical (e.g., the liquid phase could in fact be in the gas state and vice-versa). A trick is to set the most volatile gases with higher amounts in the gas phase (as initial guess) and the heaviest gases you set higher amounts in the liquid phase. Thus, here is where further work would be needed in Reaktoro so that the user does not need to worry about such details. The liquid phase should always represent a liquid state.

In any case, I suggest you to experiment with the script below (e.g., changing database to "supcrtbl", which does not have the organic aqueous species, decreasing pressure to see the shift in stable phase from liquid to gas, etc.)

Let me know if you need further clarifications.

from reaktoro import *

db = SupcrtDatabase("supcrtbl-organics")

# The SUPCRTBL database does not contain CH4(l) and CO2(l) - we add them below
speciesCO2l = db.species("CO2(g)").clone()
speciesCO2l = speciesCO2l.withName("CO2(l)")
speciesCO2l = speciesCO2l.withAggregateState(AggregateState.Liquid)

speciesCH4l = db.species("CH4(g)").clone()
speciesCH4l = speciesCH4l.withName("CH4(l)")
speciesCH4l = speciesCH4l.withAggregateState(AggregateState.Liquid)

db.addSpecies(speciesCO2l)
db.addSpecies(speciesCH4l)

# We setup here a chemical system with an aqueous, liquid, and gaseous phases
aqueous = AqueousPhase(speciate("H2O CO2 CH4"))
aqueous.set(ActivityModelHKF())

liquid = LiquidPhase("CO2(l) CH4(l)")
liquid.set(ActivityModelPengRobinson())

gas = GaseousPhase("CO2(g) CH4(g)")
gas.set(ActivityModelPengRobinson())

system = ChemicalSystem(db, aqueous, liquid, gas)

# We now perform the equilibrium calculation as stated before
state = ChemicalState(system)
state.setTemperature(0.0, "celsius")
state.setPressure(75.0, "bar")
state.set("H2O(aq)", 1.0, "kg")
state.set("CO2(l)", 0.4, "mol")
state.set("CH4(l)", 0.1, "mol")
state.set("CO2(g)", 0.1, "mol")
state.set("CH4(g)", 0.4, "mol")

equilibrate(state)

print(state)


# Output:
# 
# +--------------------------------------+-------------+------+
# | Property                             |       Value | Unit |
# +--------------------------------------+-------------+------+
# | Temperature                          |    273.1500 |    K |
# | Pressure                             |     75.0000 |  bar |
# | Charge:                              | -5.4001e-15 |  mol |
# | Element Amount:                      |             |      |
# | :: H                                 |  1.1302e+02 |  mol |
# | :: C                                 |  1.0000e+00 |  mol |
# | :: O                                 |  5.6508e+01 |  mol |
# | Species Amount:                      |             |      |
# | :: 1-Butanol(aq) :: C4H9OH           |  1.0000e-16 |  mol |
# | :: 1-Butene(aq) :: C4H8              |  1.0000e-16 |  mol |
# | :: 1-Butyne(aq) :: C4H6              |  1.0000e-16 |  mol |
# | :: 1-Heptanol(aq) :: C7H15OH         |  1.0000e-16 |  mol |
# | :: 1-Heptene(aq) :: C7H14            |  1.0000e-16 |  mol |
# | :: 1-Heptyne(aq) :: C7H12            |  1.0000e-16 |  mol |
# | :: 1-Hexanol(aq) :: C6H13OH          |  1.0000e-16 |  mol |
# | :: 1-Hexene(aq) :: C6H12             |  1.0000e-16 |  mol |
# | :: 1-Hexyne(aq) :: C6H10             |  1.0000e-16 |  mol |
# | :: 1-Octanol(aq) :: C8H17OH          |  1.0000e-16 |  mol |
# | :: 1-Octene(aq) :: C8H16             |  1.0000e-16 |  mol |
# | :: 1-Octyne(aq) :: C8H14             |  1.0000e-16 |  mol |
# | :: 1-Pentanol(aq) :: C5H11OH         |  1.0000e-16 |  mol |
# | :: 1-Pentene(aq) :: C5H10            |  1.0000e-16 |  mol |
# | :: 1-Pentyne(aq) :: C5H8             |  1.0000e-16 |  mol |
# | :: 1-Propanol(aq) :: C3H7OH          |  1.0291e-16 |  mol |
# | :: 1-Propene(aq) :: C3H6             |  1.0000e-16 |  mol |
# | :: 1-Propyne(aq) :: C3H4             |  1.0000e-16 |  mol |
# | :: 2,3-DMP(aq) :: C6H3OHCH3CH3       |  1.0000e-16 |  mol |
# | :: 2,4-DMP(aq) :: C6H3OHCH3CH3       |  1.0000e-16 |  mol |
# | :: 2,5-DMP(aq) :: C6H3OHCH3CH3       |  1.0000e-16 |  mol |
# | :: 2,6-DMP(aq) :: C6H3OHCH3CH3       |  1.0000e-16 |  mol |
# | :: 2-Butanone(aq) :: C4H8O           |  2.1233e-16 |  mol |
# | :: 2-Heptanone(aq) :: C7H14O         |  1.0000e-16 |  mol |
# | :: 2-Hexanone(aq) :: C6H12O          |  1.0000e-16 |  mol |
# | :: 2-Hydroxybutanoate :: C4H7O3-     |  1.0000e-16 |  mol |
# | :: 2-Hydroxybutanoic(aq) :: C4H8O3   |  1.0000e-16 |  mol |
# | :: 2-Hydroxydecanoate :: C10H19O3-   |  1.0000e-16 |  mol |
# | :: 2-Hydroxydecanoic(aq) :: C10H20O3 |  1.0000e-16 |  mol |
# | :: 2-Hydroxyheptanoic :: C7H14O3     |  1.0000e-16 |  mol |
# | :: 2-Hydroxyhexanoate :: C6H11O3-    |  1.0000e-16 |  mol |
# | :: 2-Hydroxyhexanoic(aq) :: C6H12O3  |  1.0000e-16 |  mol |
# | :: 2-Hydroxynonanoate :: C9H17O3-    |  1.0000e-16 |  mol |
# | :: 2-Hydroxynonanoic(aq) :: C9H18O3  |  1.0000e-16 |  mol |
# | :: 2-Hydroxyoctanoate :: C8H15O3-    |  1.0000e-16 |  mol |
# | :: 2-Hydroxyoctanoic(aq) :: C8H16O3  |  1.0000e-16 |  mol |
# | :: 2-Hydroxypentanoic :: C5H10O3     |  1.0000e-16 |  mol |
# | :: 2-Octanone(aq) :: C8H16O          |  1.0000e-16 |  mol |
# | :: 2-Pentanone(aq) :: C5H10O         |  1.0000e-16 |  mol |
# | :: 3,4-DMP(aq) :: C6H3OHCH3CH3       |  1.0000e-16 |  mol |
# | :: 3,5-DMP(aq) :: C6H3OHCH3CH3       |  1.0000e-16 |  mol |
# | :: Acetaldehyde(aq) :: CH3CHO        |  3.2999e-16 |  mol |
# | :: Acetate- :: C2H3O2-               |  8.2222e-08 |  mol |
# | :: Acetone(aq) :: C3H6O              |  1.2040e-13 |  mol |
# | :: Adipate :: C6H8O4-2               |  1.0000e-16 |  mol |
# | :: Adipic-Acid(aq) :: C6H10O4        |  1.0000e-16 |  mol |
# | :: Azelaic-Acid(aq) :: C9H16O4       |  1.0000e-16 |  mol |
# | :: Azelate :: C9H14O4-2              |  1.0000e-16 |  mol |
# | :: Benzene(aq) :: C6H6               |  1.0000e-16 |  mol |
# | :: Benzoate :: C7H5O2-               |  1.0000e-16 |  mol |
# | :: Benzoic-Acid(aq) :: C7H6O2        |  1.0000e-16 |  mol |
# | :: Butanal(aq) :: CH3(CH2)2CHO       |  1.0000e-16 |  mol |
# | :: Butanoate :: C4H7O2-              |  2.2409e-13 |  mol |
# | :: Butanoic-Acid(aq) :: C4H8O2       |  4.6587e-12 |  mol |
# | :: CH4(aq)                           |  1.2310e-01 |  mol |
# | :: CO(aq)                            |  9.8955e-13 |  mol |
# | :: CO2(aq)                           |  4.3996e-01 |  mol |
# | :: CO3-2                             |  2.8584e-11 |  mol |
# | :: Decanal(aq) :: CH3(CH2)8CHO       |  1.0000e-16 |  mol |
# | :: Decanoate :: C10H19O2-            |  1.0000e-16 |  mol |
# | :: Decanoic-Acid(aq) :: C10H20O2     |  1.0000e-16 |  mol |
# | :: Dodecanoate :: C12H23O2-          |  1.0000e-16 |  mol |
# | :: Dodecanoic-Acid(aq) :: C12H24O2   |  1.0000e-16 |  mol |
# | :: Ethane(aq) :: C2H6                |  1.8565e-06 |  mol |
# | :: Ethanol(aq) :: C2H5OH             |  3.0095e-14 |  mol |
# | :: Ethylacetate(aq) :: CH3COOCH2CH3  |  1.0000e-16 |  mol |
# | :: Ethylbenzene(aq) :: C6H5C2H5      |  1.0000e-16 |  mol |
# | :: Ethylene(aq) :: C2H4              |  1.0000e-16 |  mol |
# | :: Ethyne(aq) :: C2H2                |  1.0000e-16 |  mol |
# | :: Formaldehyde(aq) :: HCHO          |  1.0000e-16 |  mol |
# | :: Formate :: HCO2-                  |  3.7700e-10 |  mol |
# | :: Formic-Acid(aq) :: H2CO2          |  7.9035e-10 |  mol |
# | :: Glutarate :: C5H6O4-2             |  1.0000e-16 |  mol |
# | :: Glutaric-Acid(aq) :: C5H8O4       |  1.0000e-16 |  mol |
# | :: Glycolate :: C2H3O3-              |  1.0000e-16 |  mol |
# | :: Glycolic-Acid(aq) :: C2H4O3       |  1.0000e-16 |  mol |
# | :: H+                                |  3.6627e-04 |  mol |
# | :: H-Acetate(aq) :: C2H4O2           |  1.6523e-06 |  mol |
# | :: H-Adipate :: C6H9O4-              |  1.0000e-16 |  mol |
# | :: H-Azelate :: C9H15O4-             |  1.0000e-16 |  mol |
# | :: H-Glutarate :: C5H7O4-            |  1.0000e-16 |  mol |
# | :: H-Malonate :: C3H3O4-             |  2.7688e-15 |  mol |
# | :: H-Oxalate :: C2HO4-               |  1.0000e-16 |  mol |
# | :: H-Pimelate :: C7H11O4-            |  1.0000e-16 |  mol |
# | :: H-Sebacate :: C10H17O4-           |  1.0000e-16 |  mol |
# | :: H-Suberate :: C8H13O4-            |  1.0000e-16 |  mol |
# | :: H-Succinate :: C4H5O4-            |  3.9239e-16 |  mol |
# | :: H2(aq)                            |  2.9183e-10 |  mol |
# | :: H2O(aq)                           |  5.5508e+01 |  mol |
# | :: H2O2(aq)                          |  1.0000e-16 |  mol |
# | :: HCO3-                             |  3.6618e-04 |  mol |
# | :: HO2-                              |  1.0000e-16 |  mol |
# | :: Heptanal(aq) :: CH3(CH2)5CHO      |  1.0000e-16 |  mol |
# | :: Heptanoate :: C7H13O2-            |  1.0000e-16 |  mol |
# | :: Heptanoic-Acid(aq) :: C7H14O2     |  1.0000e-16 |  mol |
# | :: Hexanal(aq) :: CH3(CH2)4CHO       |  1.0000e-16 |  mol |
# | :: Hexanoate :: C6H11O2-             |  1.0000e-16 |  mol |
# | :: Hexanoic-Acid(aq) :: C6H12O2      |  1.0000e-16 |  mol |
# | :: Lactate :: C3H5O3-                |  1.0000e-16 |  mol |
# | :: Lactic-Acid(aq) :: C3H6O3         |  1.0000e-16 |  mol |
# | :: Malonate :: C3H2O4-2              |  1.0000e-16 |  mol |
# | :: Malonic-Acid(aq) :: C3H4O4        |  7.1961e-16 |  mol |
# | :: Methanol(aq) :: CH3OH             |  5.5992e-14 |  mol |
# | :: Nonanal(aq) :: CH3(CH2)7CHO       |  1.0000e-16 |  mol |
# | :: Nonanoate :: C9H17O2-             |  1.0000e-16 |  mol |
# | :: Nonanoic-Acid(aq) :: C9H18O2      |  1.0000e-16 |  mol |
# | :: O2(aq)                            |  1.0000e-16 |  mol |
# | :: OH-                               |  3.6202e-12 |  mol |
# | :: Octanal(aq) :: CH3(CH2)6CHO       |  1.0000e-16 |  mol |
# | :: Octanoate :: C8H15O2-             |  1.0000e-16 |  mol |
# | :: Octanoic-Acid(aq) :: C8H16O2      |  1.0000e-16 |  mol |
# | :: Oxalate :: C2O4-2                 |  1.0000e-16 |  mol |
# | :: Oxalic-Acid(aq) :: C2H2O4         |  1.0000e-16 |  mol |
# | :: Pentanal(aq) :: CH3(CH2)3CHO      |  1.0000e-16 |  mol |
# | :: Pentanoate :: C5H9O2-             |  2.4585e-16 |  mol |
# | :: Pentanoic-Acid(aq) :: C5H10O2     |  5.4892e-15 |  mol |
# | :: Phenol(aq) :: C6H5OH              |  1.0000e-16 |  mol |
# | :: Pimelate :: C7H10O4-2             |  1.0000e-16 |  mol |
# | :: Pimelic-Acid(aq) :: C7H12O4       |  1.0000e-16 |  mol |
# | :: Propanal(aq) :: CH3CH2CHO         |  1.0000e-16 |  mol |
# | :: Propane(aq) :: C3H8               |  2.3648e-09 |  mol |
# | :: Propanoate :: C3H5O2-             |  2.4457e-10 |  mol |
# | :: Propanoic-Acid(aq) :: C3H6O2      |  6.5650e-09 |  mol |
# | :: Sebacate :: C10H16O4-2            |  1.0000e-16 |  mol |
# | :: Sebacic-Acid(aq) :: C10H18O4      |  1.0000e-16 |  mol |
# | :: Suberate :: C8H12O4-2             |  1.0000e-16 |  mol |
# | :: Suberic-Acid(aq) :: C8H14O4       |  1.0000e-16 |  mol |
# | :: Succinate :: C4H4O4-2             |  1.0000e-16 |  mol |
# | :: Succinic-Acid(aq) :: C4H6O4       |  2.5348e-15 |  mol |
# | :: Toluene(aq) :: C6H5CH3            |  1.0000e-16 |  mol |
# | :: Undecanoate :: C11H21O2-          |  1.0000e-16 |  mol |
# | :: Undecanoic-Acid(aq) :: C11H22O2   |  1.0000e-16 |  mol |
# | :: m-Cresol(aq) :: C6H4OHCH3         |  1.0000e-16 |  mol |
# | :: m-Toluate :: C8H7O2-              |  1.0000e-16 |  mol |
# | :: m-Toluic-Acid(aq) :: C8H8O2       |  1.0000e-16 |  mol |
# | :: n-Butane(aq) :: C4H10             |  2.7856e-12 |  mol |
# | :: n-Butylbenzene(aq) :: C6H5C4H9    |  1.0000e-16 |  mol |
# | :: n-Heptane(aq) :: C7H16            |  1.0000e-16 |  mol |
# | :: n-Heptylbenzene(aq) :: C6H5C7H15  |  1.0000e-16 |  mol |
# | :: n-Hexane(aq) :: C6H14             |  1.0000e-16 |  mol |
# | :: n-Hexylbenzene(aq) :: C6H5C6H13   |  1.0000e-16 |  mol |
# | :: n-Octane(aq) :: C8H18             |  1.0000e-16 |  mol |
# | :: n-Octylbenzene(aq) :: C6H5C8H17   |  1.0000e-16 |  mol |
# | :: n-Pentane(aq) :: C5H12            |  2.5106e-15 |  mol |
# | :: n-Pentylbenzene(aq) :: C6H5C5H1   |  1.0000e-16 |  mol |
# | :: n-Propylbenzene(aq) :: C6H5C3H7   |  1.0000e-16 |  mol |
# | :: o-Cresol(aq) :: C6H4OHCH3         |  1.0000e-16 |  mol |
# | :: o-Toluate :: C8H7O2-              |  1.0000e-16 |  mol |
# | :: o-Toluic-Acid(aq) :: C8H8O2       |  1.0000e-16 |  mol |
# | :: p-Cresol(aq) :: C6H4OHCH3         |  1.0000e-16 |  mol |
# | :: p-Toluate :: C8H7O2-              |  1.0000e-16 |  mol |
# | :: p-Toluic-Acid(aq) :: C8H8O2       |  1.0000e-16 |  mol |
# | :: CO2(l)                            |  5.9671e-02 |  mol |
# | :: CH4(l)                            |  3.7689e-01 |  mol |
# | :: CO2(g)                            |  1.0000e-16 |  mol |
# | :: CH4(g)                            |  6.3162e-16 |  mol |
# +--------------------------------------+-------------+------+

3 replies

beltran-ennova Mar 27, 2024
Author

Hi @allanleal Thank you very much for your time. The example was very useful.
I'd just like to know some more details.
After you equilibrate the state, how do you get that information stored in a python-friendly format such as a dictionary? I'd like to equilibrate several pressures and temperatures to generate a diagram.
Also, if I get the properties of a phase, can I get more than just compositions, for example densities?

allanleal Mar 27, 2024
Maintainer

At the moment, there is no dictionary or pandas data frame output. For now, you'd need to use the API to get what you want. You can check the available methods of the ChemicalProps class in the link below:
https://reaktoro.org/api/classReaktoro_1_1ChemicalProps.html

These two tutorials should also be helpful:

Below a demonstration of the use of class ChemicalProps:

props = ChemicalProps(state)

print(props.phaseProps("AqueousPhase").density().val(), "kg/m³")
print(props.phaseProps("LiquidPhase").density().val(), "kg/m³")
print(props.phaseProps("GaseousPhase").density().val(), "kg/m³")

print(props.volume(), "m³")  # total volume of the system

# Output:
# 
# 1009.5219498369921 kg/m³
# 85.5814837403359 kg/m³
# 85.581483802529 kg/m³
# 0.00114174 m³

beltran-ennova Mar 28, 2024
Author

Thanks a lot @allanleal your examples were great.

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VLLE using organic compounds #373

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VLLE using organic compounds #373

beltran-ennova Mar 27, 2024

Description

Example

What is your operating system?

Additional Information

Replies: 1 comment · 3 replies

allanleal Mar 27, 2024 Maintainer

beltran-ennova Mar 27, 2024 Author

allanleal Mar 27, 2024 Maintainer

beltran-ennova Mar 28, 2024 Author

beltran-ennova
Mar 27, 2024

Replies: 1 comment 3 replies

allanleal
Mar 27, 2024
Maintainer

beltran-ennova Mar 27, 2024
Author

allanleal Mar 27, 2024
Maintainer

beltran-ennova Mar 28, 2024
Author