# %% Package imports import numpy as np import openpnm as op import matplotlib.pyplot as plt import openpnm.models.geometry.diffusive_size_factors as gd np.random.seed(10) # Network Nx = 100 shape = [Nx, Nx, 1] spacing = 1e-2 net = op.network.Cubic(shape=shape, spacing=spacing) # 2D square geometry (for comparison to comsol) geo = op.geometry.GenericGeometry(network=net, pores=net.Ps, throats=net.Ts) geo.add_model(propname='pore.diameter', model=op.models.misc.constant, value=spacing) geo.add_model(propname='throat.length', model=op.models.misc.constant, value=1e-15) geo.add_model(propname='throat.diameter', model=op.models.misc.constant, value=spacing) geo["pore.cross_sectional_area"] = spacing geo["throat.cross_sectional_area"] = spacing geo["pore.volume"] = spacing**2 mod = gd.squares_and_rectangles geo.add_model(propname='throat.diffusive_size_factors', model=mod) # phase and physics air = op.phase.Air(network=net) phys = op.physics.GenericPhysics(network=net, phase=air, geometry=geo) # Make diffusivity a linear function of temperature air['pore.temperature'] = 300 air.add_model(propname='pore.diffusivity', model=op.models.misc.linear, m=1.860793056e-06, b=-0.0005375624384, prop='pore.temperature') phys.add_model(propname='throat.diffusive_conductance', model=op.models.physics.diffusive_conductance.generic_diffusive) # add constant thermal conductivity air.remove_model(propname='pore.thermal_conductivity') air["pore.thermal_conductivity"] = 0.0262 # add thermal conducance model to physics phys.add_model(propname='throat.thermal_conductance', model=op.models.physics.thermal_conductance.generic_thermal) tfd_settings = { "conductance": "throat.diffusive_conductance", "quantity": "pore.concentration", } tfc_settings = { "conductance": "throat.thermal_conductance", "quantity": "pore.temperature", "pore_volume": "pore.heat_capacity", } pardiso = op.solvers.PardisoSpsolve() rk45 = op.integrators.ScipyRK45(verbose=True) # Define Algorithms # First algorithm, transient Fourier conduction tfc = op.algorithms.TransientReactiveTransport(network=net, phase=air) geo['pore.heat_capacity'] = geo['pore.volume'] * 1.0035 * 1000 * 1.225 tfc.settings._update(tfc_settings) tfc.set_value_BC(net.pores("left"), 400) # Second algorithm, transient Fickian diffusion tfd = op.algorithms.TransientReactiveTransport(network=net, phase=air) tfd.settings._update(tfd_settings) tfd.set_value_BC(net.pores("left"), 100) # Add variable props to algs tfd.set_variable_props('pore.temperature') tfc.set_variable_props('pore.concentration') # handle initial conditions T0 = np.ones(tfc.Np) * 300 T0[net.pores('left')] = 400 c0 = np.ones(tfd.Np)*50 c0[net.pores('left')] = 100 y0 = np.hstack((T0, c0)) # ICs must include boundary condition # Integrator parameters t_initial = 0 t_final = 50 t_step = 5 n_steps = int((t_final - t_initial)/t_step) + 1 t = np.linspace(t_initial, t_final, n_steps) tspan = [t_initial, t_final] # define transient multiphysics solver tmp = op.contrib.TransientMultiPhysics(algorithms=[tfc, tfd], network=net) # run sol = tmp.run(y0, tspan, saveat=t) # plot T = sol['pore.temperature'] C = sol['pore.concentration'] not_BC_pores = net.pores("left", mode='nor') C_avg = C[not_BC_pores].mean(axis=0) # Load COMSOL data from .npz file time = np.linspace(0, 2000, 401) data = np.load('tmp_comsol_data.npz') C_comsol = data['a'] # Plot concentration and temperature profiles plt.figure(1) fig, ax = plt.subplots(ncols=2) im_1 = ax[0].imshow(T[:, -1].reshape((Nx, Nx))) im_2 = ax[1].imshow(C[:, -1].reshape((Nx, Nx))) fig.colorbar(im_1, ax=ax[0], fraction=0.046, pad=0.04) fig.colorbar(im_2, ax=ax[1], fraction=0.046, pad=0.04) ax[0].title.set_text('Temperature (K)') ax[1].title.set_text('Concentration (mol m-3)') ax[0].axis('off') ax[1].axis('off') im_1.set_clim(300, 400) im_2.set_clim(0, 100) fig.suptitle('OpenPNM', y=0.85) # Plot average concentration of COMSOL compared to OpenPNM plt.figure(2) fig1, ax1 = plt.subplots() ax1.plot(t, C_avg, time, C_comsol) ax1.legend(('OpenPNM', 'COMSOL')) ax1.set_xlabel('Time (s)') ax1.set_ylabel('Concentration mol/m3') ax1.set_title('Average Concentration')