| r""" |
| Example: Multiphase diffusion with heterogeneous reaction |
| |
| 2D network, consists of air and water. Air occupies the middle of the |
| network and is surrounded by two film-like regions of water at the top |
| and the bottom. The top and the bottom faces of the network is assumed |
| to be coated w/ a catalyst, and are therefore reactive. |
| |
| The diffusing species diffuses through air, which is followed by mass |
| partitioning at the two air-water interfaces, then continues diffusing |
| through the water, and finally reacting at the two reacting plates at the |
| top and the bottom of the network. |
| |
| """ |
| import openpnm as op |
| from openpnm.network import Cubic |
| from openpnm.phase import Air, Water |
| from openpnm.contrib import MultiPhase |
| from openpnm.physics import Standard |
| from openpnm.models.misc import constant |
| from openpnm.models.physics.source_terms import linear |
| import matplotlib.pyplot as plt |
| import numpy as np |
| np.random.seed(10) |
|
|
| |
| shape = np.array([100, 100, 1]) |
| net = Cubic(shape=shape) |
| geom = op.geometry.SpheresAndCylinders(network=net, pores=net.Ps, throats=net.Ts) |
| air = Air(network=net, name="air") |
| water = Water(network=net, name="water") |
| water["pore.diffusivity"] = air["pore.diffusivity"] * 0.05 |
|
|
| |
| x, y, z = net["pore.coords"].T |
| ps_water = net.Ps[(y >= 75) + (y <= 25)] |
| ps_air = np.setdiff1d(net.Ps, ps_water) |
| ts_water = net.find_neighbor_throats(pores=ps_water, mode="xnor") |
| ts_air = net.find_neighbor_throats(pores=ps_air, mode="xnor") |
| ts_interface = net.find_neighbor_throats(pores=ps_water, mode="xor") |
|
|
| |
| mphase = MultiPhase(network=net, phases=[air, water], name="mphase") |
| mphase._set_automatic_throat_occupancy() |
| mphase.set_occupancy(air, pores=ps_air, throats=ts_air) |
| mphase.set_occupancy(water, pores=ps_water, throats=ts_water) |
|
|
| |
| phys = Standard(network=net, phase=mphase, geometry=geom) |
| |
| K_water_air = 0.5 |
| mphase.set_binary_partition_coef(phases=[water, air], model=constant, value=K_water_air) |
| |
| mdiff = op.models.physics.diffusive_conductance.multiphase_diffusion |
| phys.add_model(propname="throat.diffusive_conductance", model=mdiff) |
|
|
| |
| fd = op.algorithms.FickianDiffusion(network=net, phase=mphase) |
| |
| phys["pore.A1"] = -1e-8 * geom["pore.cross_sectional_area"] |
| phys["pore.A2"] = 0.0 |
| phys.add_model( |
| propname="pore.rxn", |
| model=linear, |
| X="pore.concentration", |
| A1="pore.A1", A2="pore.A2", |
| regen_mode="deferred" |
| ) |
| rxn_pores = net.pores(["front", "back"]) |
| net.set_label("rxn", pores=rxn_pores) |
| fd.set_source(propname="pore.rxn", pores=rxn_pores) |
|
|
| |
| net.set_label("air", pores=ps_air) |
| left_air = net.pores(["left", "air"], mode="and") |
| right_air = net.pores(["right", "air"], mode="and") |
| fd.set_value_BC(pores=left_air, values=1.0) |
| fd.set_value_BC(pores=right_air, values=0.1) |
| fd.run() |
|
|
| |
| mphase.update(fd.results()) |
| c = mphase["pore.concentration"] |
| c2d = np.rot90(c.reshape(shape).squeeze()) |
| plt.imshow(c2d) |
| plt.colorbar() |
|
|
| |
|
|
