try:
  import google.colab
  %pip install -q ugropy
except ImportError:
  pass

Ugropy writers

ugropy provides a writers module for constructing input files for various thermodynamic libraries. To utilize these functions, you must import the module as follows:

from ugropy import Groups, writers

Clapeyron

https://github.com/ClapeyronThermo/Clapeyron.jl

To utilize the function, you need to provide a list of dictionaries for the functional groups of UNIFAC and PSRK, where each dictionary contains the functional groups of the molecules.

If the user wishes to write critical properties .csv files, they must provide a list of Property estimators objects. Let’s illustrate this with a simple example:

names = ["limonene", "adrenaline", "Trinitrotoluene"]

grps = [Groups(n) for n in names]

# Write the csv files into a database directory
writers.to_clapeyron(
    molecules_names=names,
    unifac_groups=[g.unifac.subgroups for g in grps],
    psrk_groups=[g.psrk.subgroups for g in grps],
    dortmund_groups=[g.dortmund.subgroups for g in grps],
    property_estimator=[g.joback for g in grps],
    path="database"
)

In the example provided, we create a Groups object to obtain all the information of the molecules. Then, we use list comprehension to create the lists for the to_clapeyron function.

The molecules_name argument in this case receives the names used to create the Groups objects, but it can be different if desired. These names will be set as the molecule names in the .csv files.

You can omit certain arguments if desired:

• If you omit the psrk_groups argument: the PSRK_groups.csv file will not be created.

• If you omit the dortmund_groups argument: the UNIFAC_groups.csv file will not be created.

• If you omit the unifac_groups argument: the ogUNIFAC_groups.csv file will not be created.

• If you omit the joback_objects argument: the critical.csv file will not be created.

Thermo

https://github.com/CalebBell/thermo

ugropy also provides a utility to translate its subgroups dictionaries to the thermo library dictionaries. Each group name is replaced by the group id. For example, in UNIFAC, the groups “CH3” has the id=1.

In previous version of ugropy there was a specific function to achieve this. Now these dictionaries are already stored in the result objects of the GibbsModels. The attribute that stores these dictionaries is subgroups_num.

from thermo.unifac import UFIP, UFSG, UNIFAC

from ugropy import unifac


names = ["hexane", "ethanol"]
grps = [unifac.get_groups(n) for n in names]
thermo_groups = [g.subgroups_num for g in grps]

print(thermo_groups[0])
print(thermo_groups[1])

{1: 2, 2: 4}
{1: 1, 2: 1, 14: 1}

GE_thermo = UNIFAC.from_subgroups(
    chemgroups=thermo_groups,
    T=60+273.15,
    xs=[0.5, 0.5],
    version=0,
    interaction_data=UFIP,
    subgroups=UFSG
)

GE_thermo.lngammas()

[0.6039535244139818, 0.4504508585412359]

yaeos (Python API)

https://github.com/ipqa-research/yaeos

The Python API of the yaeos library has the same input format as the thermo library, so we can achieve the same result by using the subgroups_num attribute for the models UNIFAC, PSRK and Dortmund.

from yaeos import UNIFACVLE

from ugropy import unifac


names = ["hexane", "ethanol"]
grps = [unifac.get_groups(n) for n in names]
yaeos_groups = [g.subgroups_num for g in grps]

GE_yaeos = UNIFACVLE(yaeos_groups)
GE_yaeos.ln_gamma([0.5, 0.5], 60+273.15)

array([0.60395352, 0.45045086])

yaeos (Fortran API)

(https://github.com/ipqa-research/yaeos)

ugropy also provides a translator of its subgroups dictionaries to the yaeos Fortran source code.

from ugropy import unifac, writers


names = ["hexane", "ethanol", "limonene"]
grps = [unifac.get_groups(n) for n in names]
fortran_code = writers.to_yaeos(grps)

print(fortran_code)

use yaeos__models_ge_group_contribution_unifac, only: Groups

type(Groups) :: molecules(3)

molecules(1)%groups_ids = [1, 2]
molecules(1)%number_of_groups = [2, 4]

molecules(2)%groups_ids = [1, 2, 14]
molecules(2)%number_of_groups = [1, 1, 1]

molecules(3)%groups_ids = [1, 2, 3, 7, 8]
molecules(3)%number_of_groups = [2, 3, 1, 1, 1]