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srebughini committed May 21, 2024
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Expand Up @@ -186,26 +186,27 @@ The following examples show how to use Asalipy to simulate catalytic reactors an
This [example](https://github.com/srebughini/ASALIPY/blob/main/examples/batch.py) show how to solve a **batch reactor** for the [catalytic combustion of hydrogen over rhodium](https://www.detchem.com/mechanisms).

```python
import os
from asali.reactors.batch import BatchReactor

if __name__ == "__main__":
# Initialize reactor class
b = BatchReactor('H2-O2-Rh.xml', 'gas', 'Rh_surface')
b = BatchReactor(os.path.join('examples/files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
# Set reactor volume in [mm3]
b.set_volume(10., 'mm3')
b.set_volume(10., 'mm3')
# Set reactor pressure in [bar]
b.set_pressure(5, 'bar')
# Set catalytic load in [1/m]
b.set_catalytic_load(15, '1/m')
b.set_pressure(5, 'bar')
# Set catalytic load in [1/m]
b.set_catalytic_load(15, '1/m')
# Set reactor initial composition using mole fraction
b.set_initial_mole_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set reactor initial temperature in [°C]
b.set_initial_temperature(120, 'degC')
# Set reactor initial coverage
b.set_initial_coverage({'Rh(s)': 1})
# Enable energy balance
b.set_energy(1)
# Solve for different time steps
b.set_initial_mole_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set reactor initial temperature in [°C]
b.set_initial_temperature(120, 'degC')
# Set reactor initial coverage
b.set_initial_coverage({'Rh(s)': 1})
# Enable energy balance
b.set_energy(1)
# Solve for different time steps
b.solve([0, 0.1, 0.5, 5], 's')
```

Expand All @@ -214,33 +215,34 @@ if __name__ == "__main__":
This [example](https://github.com/srebughini/ASALIPY/blob/main/examples/cstr.py) show how to solve a **continuous stirred tank reactor** for the [catalytic combustion of hydrogen over rhodium](https://www.detchem.com/mechanisms).

```python
import os
from asali.reactors.cstr import CstrReactor

if __name__ == "__main__":
# Initialize reactor class
c = CstrReactor('H2-O2-Rh.xml', 'gas', 'Rh_surface')
# Set reactor volume in [m3]
c.set_volume(5., 'm3')
c = CstrReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
# Set reactor volume in [dm3]
c.set_volume(5., 'dm3')
# Set reactor pressure in [bar]
c.set_pressure(5, 'bar')
# Set catalytic load in [1/m]
c.set_catalytic_load(150, '1/m')
# Set volumetric flow rate in [m3/h]
# Set catalytic load in [1/m]
c.set_catalytic_load(150, '1/m')
# Set volumetric flow rate in [m3/h]
c.set_volumetric_flow_rate(1, 'm3/h')
# Set inlet gas temperature in [°C]
c.set_inlet_temperature(120, 'degC')
# Set inlet gas composition using mass fraction
c.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set reactor initial composition using mass fraction
c.set_initial_mass_fraction({'AR': 1})
# Set reactor initial temperature in [°C]
c.set_initial_temperature(25, 'degC')
# Set reactor initial coverage
c.set_initial_coverage({'Rh(s)': 1})
# Enable energy balance
c.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set reactor initial composition using mass fraction
c.set_initial_mass_fraction({'AR': 1})
# Set reactor initial temperature in [°C]
c.set_initial_temperature(50, 'degC')
# Set reactor initial coverage
c.set_initial_coverage({'Rh(s)': 1})
# Enable energy balance
c.set_energy(1)
# Solve for different time steps in [min]
c.solve([0, 0.1, 0.5, 1, 2, 5], 'min')
# Solve for different time steps in [s]
c.solve(list(range(0, 30, 1)), 's')
```

### **1-D Pseudo-Homogeneous Plug Flow Reactor**
Expand All @@ -250,11 +252,11 @@ This [example](https://github.com/srebughini/ASALIPY/blob/main/examples/ph1d_tra

```python
import os
from asali.reactors.ph1d import PseudoHomogeneous1DReactor
from asali.reactors.ph1d_transient import TransientPseudoHomogeneous1DReactor

if __name__ == "__main__":
# Initialize reactor class
p = PseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.xml'), 'gas', 'Rh_surface')
p = TransientPseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
# Set reactor length in [m]
p.set_length(2.5, 'm')
# Set reactor diameter in [mm]
Expand All @@ -274,17 +276,15 @@ if __name__ == "__main__":
# Enable energy balance
p.set_energy(True)
# Set reactor initial composition using mass fraction
p.set_initial_mass_fraction( {'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
p.set_initial_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set inert specie
p.set_inert_specie('AR')
# Set inert coverage
p.set_inert_coverage('Rh(s)')
# Set reactor initial temperature in [°C]
p.set_initial_temperature(240, 'degC')
# Set resolution method
p.set_resolution_method("TRANSIENT")
# Disable gas diffusion
p.set_gas_diffusion(False)
# Disable gas diffusion
p.set_gas_diffusion(False)
# Disable solver verbosity
p.set_verbosity(False)
# Set solver relative tolerance
Expand All @@ -301,40 +301,38 @@ This [example](https://github.com/srebughini/ASALIPY/blob/main/examples/ph1d_ste

```python
import os
from asali.reactors.ph1d import PseudoHomogeneous1DReactor
from asali.reactors.ph1d_steady_state import SteadyStatePseudoHomogeneous1DReactor

if __name__ == "__main__":
# Initialize reactor class
p = PseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.xml'), 'gas', 'Rh_surface')
p = SteadyStatePseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
# Set reactor length in [m]
p.set_length(2.5, 'm')
# Set reactor diameter in [mm]
p.set_diameter(10., 'mm')
p.set_diameter(10., 'mm')
# Set reactor pressure in [bar]
p.set_pressure(20, 'bar')
# Set catalytic load in [1/m]
p.set_catalytic_load(75, '1/m')
# Set volumetric flow rate in [m3/h]
p.set_catalytic_load(75, '1/m')
# Set volumetric flow rate in [m3/h]
p.set_volumetric_flow_rate(10, 'm3/h')
# Set inlet gas temperature in [°C]
p.set_inlet_temperature(240, 'degC')
# Set inlet gas composition using mass fraction
p.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set reactor initial coverage
p.set_initial_coverage({'Rh(s)': 1})
# Enable energy balance
p.set_initial_coverage({'Rh(s)': 1})
# Enable energy balance
p.set_energy(True)
# Set inert specie
p.set_inert_specie('AR')
# Set inert coverage
p.set_inert_coverage('Rh(s)')
# Set resolution method
p.set_resolution_method("STEADYSTATE")
# Disable gas diffusion
p.set_gas_diffusion(False)
# Enable gas diffusion
p.set_gas_diffusion(True)
# Disable solver verbosity
p.set_verbosity(False)
# Solve
p.set_verbosity(False)
# Solve
p.solve()
```

Expand All @@ -346,65 +344,69 @@ the [catalytic combustion of hydrogen over rhodium](https://www.detchem.com/mech

```python
import os
from asali.reactors.het1d import Heterogeneous1DReactor
from asali.reactors.ph1d_transient import TransientPseudoHomogeneous1DReactor

if __name__ == "__main__":
# Initialize reactor class
h = Heterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.xml'), 'gas', 'Rh_surface')
p = TransientPseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
# Set reactor length in [m]
h.set_length([0, 0.05, 0.1, 0.15, 0.2, 0.6, 0.65], 'm')
p.set_length(2.5, 'm')
# Set reactor diameter in [mm]
p.set_diameter(10., 'mm')
# Set reactor pressure in [bar]
h.set_pressure(5, 'bar')
p.set_pressure(20, 'bar')
# Set catalytic load in [1/m]
h.set_catalytic_load(10, '1/m')
p.set_catalytic_load(75, '1/m')
# Set volumetric flow rate in [m3/h]
h.set_volumetric_flow_rate(1., 'm3/h')
# Set inlet gas temperature in [°C]
h.set_inlet_temperature(250, 'degC')
p.set_volumetric_flow_rate(10, 'm3/h')
# Set inlet gas temperature in [°C]
p.set_inlet_temperature(240, 'degC')
# Set inlet gas composition using mass fraction
h.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
p.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set reactor initial coverage
h.set_initial_coverage({'Rh(s)': 1})
# Set catalyst density in [kg/m3]
h.set_solid_density(2300, 'kg/m3')
# Set catalyst specific heat in [J/kg/K]
h.set_solid_specific_heat(750, 'J/kg/degK')
# Set catalyst thermal conductivity in [W/m/K]
h.set_solid_thermal_conductivity(2.5, 'W/m/degK')
# Set initial catalyst temperature in [°C]
h.set_initial_solid_temperature(250, 'degC')
p.set_initial_coverage({'Rh(s)': 1})
# Enable energy balance
h.set_energy(True)
p.set_energy(True)
# Set reactor initial composition using mass fraction
h.set_initial_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
p.set_initial_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set inert specie
p.set_inert_specie('AR')
# Set inert coverage
p.set_inert_coverage('Rh(s)')
# Set reactor initial temperature in [°C]
h.set_initial_temperature(250, 'degC')
# Set packed bed reactor properties
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75)
p.set_initial_temperature(240, 'degC')
# Disable gas diffusion
p.set_gas_diffusion(False)
# Disable solver verbosity
p.set_verbosity(False)
# Set solver relative tolerance
p.set_relative_tolerance(1.e-04)
# Set solver absolute tolerance
p.set_absolute_tolerance(1.e-04)
# Solve for different time steps in [s]
h.solve([0, 0.1, 0.2, 0.3, 0.5, 0.75, 1.0, 2.0, 4.0, 10., 20.], 's')
p.solve([0, 0.005, 0.01, 0.02, 0.03, 0.04, 0.05, 0.06], 's')
```
#### **Steady State**
This [example](https://github.com/srebughini/ASALIPY/blob/main/examples/het1d_steady_state.py) show how to solve a **steady state 1-D
heterogeneous plug flow reactor** for the [catalytic combustion of hydrogen over rhodium](https://www.detchem.com/mechanisms).

```python
import os
from asali.reactors.het1d import Heterogeneous1DReactor
from asali.reactors.het1d_steady_state import SteadyStateHeterogeneous1DReactor

if __name__ == "__main__":
# Initialize reactor class
h = Heterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.xml'), 'gas', 'Rh_surface')
h = SteadyStateHeterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
# Set reactor length in [m]
h.set_length([0, 0.05, 0.1, 0.15, 0.2, 0.6, 0.65], 'm')
# Set reactor pressure in [bar]
h.set_pressure(5, 'bar')
h.set_length([0, 0.001, 0.025, 0.05, 0.1, 0.15, 0.2, 0.6, 0.65, 1.0, 1.5, 2.0, 3.0], 'm')
# Set reactor pressure in [bar]
h.set_pressure(20, 'bar')
# Set catalytic load in [1/m]
h.set_catalytic_load(10, '1/m')
h.set_catalytic_load(150, '1/m')
# Set volumetric flow rate in [m3/h]
h.set_volumetric_flow_rate(1., 'm3/h')
# Set inlet gas temperature in [°C]
h.set_inlet_temperature(250, 'degC')
h.set_volumetric_flow_rate(10, 'm3/h')
# Set inlet gas temperature in [°C]
h.set_inlet_temperature(300, 'degC')
# Set inlet gas composition using mass fraction
h.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
# Set reactor initial coverage
Expand All @@ -414,50 +416,54 @@ if __name__ == "__main__":
# Set catalyst specific heat in [J/kg/K]
h.set_solid_specific_heat(750, 'J/kg/degK')
# Set catalyst thermal conductivity in [W/m/K]
h.set_solid_thermal_conductivity(2.5, 'W/m/degK')
h.set_solid_thermal_conductivity(2.5, 'W/m/degK')
# Set initial catalyst temperature in [°C]
h.set_initial_solid_temperature(250, 'degC')
h.set_initial_solid_temperature(300, 'degC')
# Enable energy balance
h.set_energy(True)
# Enable gas diffusion
h.set_gas_diffusion(True)
# Set packed bed reactor properties
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75)
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75)
# Solve
h.solve()
h.solve()
```


### **Reactor Plotter**

This [example](https://github.com/srebughini/ASALIPY/blob/main/examples/het1d_transient.py) show how to **solve and plot** 1-D heterogeneous plug flow reactor for the [catalytic combustion of hydrogen over rhodium](https://www.detchem.com/mechanisms).

```python
from asali.reactors.het1d import Heterogeneous1DReactor
import os
from asali.reactors.het1d_transient import TransientHeterogeneous1DReactor
from asali.plotters.reactor import ReactorPlotter

if __name__ == "__main__":
h = Heterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.xml'), 'gas', 'Rh_surface')
h.set_length([0, 0.05, 0.1, 0.15, 0.2, 0.6, 0.65], 'm')
h.set_pressure(5, 'bar')
h.set_catalytic_load(10, '1/m')
h.set_volumetric_flow_rate(1., 'm3/h')
h.set_inlet_temperature(250, 'degC')
h.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
h.set_initial_coverage({'Rh(s)': 1})
h.set_solid_density(2300, 'kg/m3')
h.set_solid_specific_heat(750, 'J/kg/degK')
h.set_solid_thermal_conductivity(2.5, 'W/m/degK')
h.set_initial_solid_temperature(250, 'degC')
h.set_energy(True)
h.set_initial_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
h.set_initial_temperature(250, 'degC')
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75)
h.solve([0, 0.1, 0.2, 0.3, 0.5, 0.75, 1.0, 2.0, 4.0, 10., 20.], 's')
h = TransientHeterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
h.set_length([0, 0.5, 1.0, 1.5, 2.0], 'm')
h.set_pressure(5, 'bar')
h.set_catalytic_load(35, '1/m')
h.set_volumetric_flow_rate(15., 'm3/h')
h.set_inlet_temperature(250, 'degC')
h.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
h.set_initial_coverage({'Rh(s)': 1})
h.set_solid_density(2300, 'kg/m3')
h.set_solid_specific_heat(750, 'J/kg/degK')
h.set_solid_thermal_conductivity(2.5, 'W/m/degK')
h.set_initial_solid_temperature(250, 'degC')
h.set_energy(True)
h.set_gas_diffusion(True)
h.set_verbosity(False)
h.set_initial_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
h.set_initial_temperature(250, 'degC')
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75)
h.solve([0, 0.1, 0.2, 0.3, 0.5, 0.75, 1.0, 2.0, 4.0, 10., 20.], 's')

# Initialize plotting object
plt = ReactorPlotter(h)
# Plot mass fraction from species names
plt.plot_species_mass_fraction(['H2', 'H2O', 'O2'])
# Plot mole fraction from species names
plt.plot_species_mass_fraction(['H2', 'H2O', 'O2'])
# Plot mole fraction from species names
plt.plot_species_mole_fraction(['H2', 'H2O', 'O2'])
# Plot coverage from coverage names
plt.plot_coverage(['Rh(s)', 'H(s)', 'O(s)', 'OH(s)'])
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