🧪 Examples

This example demonstrates how to use PyReactLab to define chemical reactions, load thermodynamic data, configure a thermodynamic database, and perform equilibrium calculations. It provides a step-by-step guide to analyze a reaction system, calculate equilibrium constants, and determine equilibrium compositions under specified conditions.

Below is an example of how to use PyReactLab to analyze a reaction system:

import PyReactLab as prl
from PyReactLab import Reaction
import pyThermoDB as ptdb
import pyThermoLinkDB as ptdblink
import os

# Define reactions
reactions = [
    {'name': 'Methanol Formation by CO2-Hydrogenation', 'reaction': 'CO2(g) + 3H2(g) <=> CH3OH(g) + H2O(g)'},
    {'name': 'Reverse-Water-Gas-Shift', 'reaction': 'CO2(g) + H2(g) <=> CO(g) + H2O(g)'},
    {'name': 'Methanol Formation by CO-Hydrogenation', 'reaction': 'CO(g) + 2H2(g) <=> CH3OH(g)'}
]

# Load thermodynamic data
current_dir = os.path.dirname(os.path.abspath(__file__))
data_folder = os.path.join(current_dir, 'data')
CO2 = ptdb.load_thermodb(f'{data_folder}/carbon dioxide-1.pkl')
H2 = ptdb.load_thermodb(f'{data_folder}/hydrogen-1.pkl')
CO = ptdb.load_thermodb(f'{data_folder}/carbon monoxide-1.pkl')
H2O = ptdb.load_thermodb(f'{data_folder}/water-1.pkl')
CH3OH = ptdb.load_thermodb(f'{data_folder}/methanol-1.pkl')

# Configure thermodynamic database
thub1 = ptdblink.init()
thub1.add_thermodb('CO2-g', CO2)
thub1.add_thermodb('H2-g', H2)
thub1.add_thermodb('CO-g', CO)
thub1.add_thermodb('H2O-g', H2O)
thub1.add_thermodb('CH3OH-g', CH3OH)
thermodb_config_file = os.path.join(current_dir, 'thermodb_config_link.yml')
thub1.config_thermodb_rule(thermodb_config_file)
datasource, equationsource = thub1.build()

# Create reaction system
model_source = {"datasource": datasource, "equationsource": equationsource}

# create a reaction system
# option 1: create_gas_rxn
# option 2: create_liquid_rxn
# option 3: create_rxn
reaction_system = prl.create_rxn(
    system_name='Methanol Synthesis',
    reactions=reactions,
    model_source=model_source
)

# Calculate equilibrium constant at 300 K
res_ = reaction_system.reaction_equilibrium_constant(
    'Methanol Formation by CO2-Hydrogenation',
    [300.0, "K"],
    message="K_eq at 300 K",
)
print(f'K_eq: {res_}')

# Perform equilibrium calculation
inputs = {
    'mole': {'CO2-g': 1, 'H2-g': 3, 'CO-g': 1, 'H2O-g': 0.001, 'CH3OH-g': 0.001},
    'temperature': [100, "C"],
    'pressure': [1.0, "bar"],
}
res_ = reaction_system.equilibrium(
    inputs=inputs,
    conversion=['CO2-g'],
    method='minimize',
    gas_mixture='ideal',
    solution='ideal',
)
print(f'Equilibrium: {res_}')

This example demonstrates how to define reactions, load thermodynamic data, configure the database, and perform equilibrium calculations.

The result are as:

{'feed':
    {'mole': {
        'value': {
            'H2': 3,
            'CH3OH': 0.001,
            'CO': 1,
            'CO2': 1,
            'H2O': 0.001
            },
            'unit': 'mol'
            },
    'mole_total': {
        'value': 5.002,
        'unit': 'mol'
        },
    'mole_fraction': {
        'value':{
            'H2': 0.5997600959616153,
            'CH3OH': 0.0001999200319872051,
            'CO': 0.1999200319872051,
            'CO2': 0.1999200319872051,
            'H2O': 0.0001999200319872051
            },
            'unit': 'dimensionless'
            },
    'mole_fraction_sum': {
        'value': 0.9999999999999999,
        'unit': 'dimensionless'
        }
    },
'equilibrium':
    {'mole':
        {'value':{
            'H2': 1.5659480019741632,
            'CH3OH': 0.7177747496801842,
            'CO': 0.2837277489852842,
            'CO2': 0.9994975013345316,
            'H2O': 0.001502498665468366
            },
            'unit': 'mol'
            },
        'mole_total': {
            'value': 3.5684505006396314,
            'unit': 'mol'
            },
        'mole_fraction': {
            'value':{
                'H2': 0.4388313643956874,
                'CH3OH': 0.20114465635757753,
                'CO': 0.07951006996858358,
                'CO2': 0.2800928585545394,
                'H2O': 0.0004210507236121249
                },
                'unit': 'dimensionless'
                },
        'mole_fraction_sum': {
            'value': 0.9999999999999999,
            'unit': 'dimensionless'
            }
    },
'extent_of_reaction': {
    'value': array([2.48905604e-05, 4.77608105e-04, 7.16749859e-01]),
    'unit':'dimensionless'
},
'temperature': {
    'value': 373.15,
    'unit': 'K'
    },
'pressure': {
    'value': 1.0,
    'unit': 'bar'
    },
'optimization_fun': {
    'value': 3.2676427381965915e-11,
    'unit':'dimensionless'
    },
'conversion': {
    'CO2': {
        'value': 0.0502498665468365,
        'unit': '%'
        }
        },
'gas_mixture': 'ideal',
'solution': 'ideal',
'computation_time': {
    'value': 1.5210797786712646,
    'unit': 's'}
    }