simplified test grids for faster calculations, still sufficient for unit-tests

temp.py

+from src.Helper_DoubleLayerCapacity import Phi_pot_center, dx, C_dl, n, Q_num_, Q_num_dim, Q_DL_dimless_ana, Q_DL_dim_ana, C_DL_dimless_ana, C_DL_dim_ana
+from src.Eq04 import solve_System_4eq
+from src.Eq02 import solve_System_2eq
+import numpy as np
+
+
+
+# Define Parameter
+e0 = 1.602e-19 # [As]
+k = 1.381e-23 # [J/K]
+T = 293.75 # [K]
+epsilon0 = 8.85e-12 #[F/m]
+F = 9.65e+4 # [As/mol]
+NA = 6.022e+23 # [1/mol] - Avogadro constant
+nR_mol = 55
+nR_m = nR_mol * NA * 1/(1e-3)# [1/m^3]
+pR = 1.01325 * 1e+5 # [Pa]
+LR = 20e-9
+chi = 80 # [-]
+
+# Parameter and bcs for the electrolyte
+Lambda2 = (k*T*epsilon0*(1+chi))/(e0**2 * nR_m * (LR)**2)
+a2 = (pR)/(nR_m * k * T)
+K_incompresible = 'incompressible'
+K_compressible = 20_000
+kappa = 0
+Molarity = 0.01
+y_R = Molarity / nR_mol
+z_A, z_C = -1.0, 1.0
+phi_right = 0.0
+p_right = 0
+
+# Solver settings
+number_cells = 32
+relax_param = 0.03
+p_right = 0
+rtol = 1e-4 # ! Change back to 1e-8
+
+
+# phi^L domain
+Vol_start = 0.05 # ! Change back to 0
+Volt_end = 0.75
+n_Volts = 7#0
+
+phi_left_dim = np.linspace(Vol_start, Volt_end, n_Volts)
+phi_left = phi_left_dim * e0/(k*T)
+
+
+# Calculate the numerical solution
+y_A_num, y_C_num, y_S_num, phi_num, p_num, x_num = [], [], [], [], [], []
+for i, phi_bcs in enumerate(phi_left):
+    y_A_, y_C_, phi_, p_, x_ = solve_System_4eq(phi_bcs, phi_right, p_right, z_A, z_C, y_R, y_R, K_incompresible, Lambda2, a2, number_cells, solvation=kappa, refinement_style='hard_log', rtol=rtol, max_iter=2500, return_type='Vector', relax_param=relax_param)
+    y_S_ = 1 - y_A_ - y_C_
+    y_A_num.append(y_A_)
+    y_C_num.append(y_C_)
+    y_S_num.append(y_S_)
+    phi_num.append(phi_)
+    p_num.append(p_)
+    x_num.append(x_)
+
+# Calculate the numerical charge and capacity with finite differences and numerical integration
+Q_num = []
+Q_num_dim_ = []
+for j in range(len(phi_left)):
+    Q_num.append(Q_num_(y_A_num[j], y_C_num[j], n(p_num[j], K_incompresible), x_num[j]))
+    Q_num_dim_.append(Q_num_dim(y_A_num[j], y_C_num[j], n(p_num[j], K_incompresible), x_num[j], z_A, z_C, nR_m, e0, LR))
+Q_num = np.array(Q_num)
+Q_num_dim_ = np.array(Q_num_dim_)
+
+dx_ = phi_left[1] - phi_left[0] # [1/V], Assumption: phi^L is uniformly distributed
+C_dl_num = C_dl(Q_num, phi_left)
+
+dx_dim = phi_left_dim[1] - phi_left_dim[0] 
+C_dl_num_dim_ = C_dl(Q_num_dim_, phi_left_dim)
+
+
+# Calculate the analytical charge and capacity
+Q_ana = Q_DL_dimless_ana(y_R, y_R, 1-2*y_R, z_A, z_C, phi_left, phi_right, p_right, K_incompresible, Lambda2, a2, kappa)
+Q_ana_dim_ = Q_DL_dim_ana(y_R, y_R, 1-2*y_R, z_A, z_C, phi_left, phi_right, p_right, K_incompresible, Lambda2, a2, nR_m, e0, LR, kappa)
+C_dl_ana = C_DL_dimless_ana(y_R, y_R, 1-2*y_R, z_A, z_C, Phi_pot_center(phi_left), phi_right, p_right, K_incompresible, Lambda2, a2, kappa)
+C_dl_ana_dim = C_DL_dim_ana(y_R, y_R, 1-2*y_R, z_A, z_C, Phi_pot_center(phi_left), phi_right, p_right, K_incompresible, Lambda2, a2, nR_m, e0, LR, k, T, kappa)
+
+
+
+# Calculate the numerical solution
+y_A_num_compressible, y_C_num_compressible, y_S_num_compressible, phi_num_compressible, p_num_compressible, x_num_compressible = [], [], [], [], [], []
+for i, phi_bcs in enumerate(phi_left):
+    y_A_, y_C_, phi_, p_, x_ = solve_System_4eq(phi_bcs, phi_right, p_right, z_A, z_C, y_R, y_R, K_compressible, Lambda2, a2, number_cells, solvation=kappa, refinement_style='hard_log', rtol=1e-4, max_iter=2500, return_type='Vector', relax_param=relax_param)
+    y_S_ = 1 - y_A_ - y_C_
+    y_A_num_compressible.append(y_A_)
+    y_C_num_compressible.append(y_C_)
+    y_S_num_compressible.append(y_S_)
+    phi_num_compressible.append(phi_)
+    p_num_compressible.append(p_)
+    x_num_compressible.append(x_)
+
+# Calculate the numerical charge and capacity with finite differences and numerical integration
+Q_num_compressible = []
+Q_num_dim_compressible = []
+for j in range(len(phi_left)):
+    Q_num_compressible.append(Q_num_(y_A_num_compressible[j], y_C_num_compressible[j], n(p_num_compressible[j], K_compressible), x_num_compressible[j]))
+    Q_num_dim_compressible.append(Q_num_dim(y_A_num_compressible[j], y_C_num_compressible[j], n(p_num_compressible[j], K_compressible), x_num_compressible[j], z_A, z_C, nR_m, e0, LR))
+Q_num_compressible = np.array(Q_num_compressible)
+Q_num_dim_compressible = np.array(Q_num_dim_compressible)
+
+dx__compressible = phi_left[1] - phi_left[0] # [1/V], Assumption: phi^L is uniformly distributed
+C_dl_num_compressible = C_dl(Q_num_compressible, phi_left)
+
+dx_dim_compressible = phi_left_dim[1] - phi_left_dim[0] 
+C_dl_num_dim_compressible = C_dl(Q_num_dim_compressible, phi_left_dim)
+
+# Calculate the analytical charge and capacity
+Q_ana_compressible = Q_DL_dimless_ana(y_R, y_R, 1-2*y_R, z_A, z_C, phi_left, phi_right, p_right, K_compressible, Lambda2, a2, kappa)
+Q_ana_dim_compressible = Q_DL_dim_ana(y_R, y_R, 1-2*y_R, z_A, z_C, phi_left, phi_right, p_right, K_compressible, Lambda2, a2, nR_m, e0, LR, kappa)
+C_dl_ana_compressible = C_DL_dimless_ana(y_R, y_R, 1-2*y_R, z_A, z_C, Phi_pot_center(phi_left), phi_right, p_right, K_compressible, Lambda2, a2, kappa)
+C_dl_ana_dim_compressible = C_DL_dim_ana(y_R, y_R, 1-2*y_R, z_A, z_C, Phi_pot_center(phi_left), phi_right, p_right, K_compressible, Lambda2, a2, nR_m, e0, LR, k, T, kappa)
+
+n_compressible = n(p_num_compressible[0], K_compressible)
+n_incompressible = n(p_num[0], K_incompresible)
+
+
+np.savez('tests/TestData/DoubleLayerCapacity.npz', phi_left=phi_left, phi_num=phi_num, p=p_num, x=x_num, y_A=y_A_num, y_C=y_C_num, y_S=y_S_num, y_A_R=y_R, y_C_R=y_R, Lambda2_vec=Lambda2, phi_left_vec=phi_left, phi_num_compressible=phi_num_compressible, p_compressible=p_num_compressible, x_compressible=x_num_compressible, y_A_compressible=y_A_num_compressible, y_C_compressible=y_C_num_compressible, y_S_compressible=y_S_num_compressible, y_A_R_compressible=y_R, y_C_R_compressible=y_R, Lambda2_vec_compressible=Lambda2, phi_left_vec_compressible=phi_left, Phi_pot_center=Phi_pot_center(phi_left), Q_num_dim_=Q_num_dim_, dx=dx_, n_compressible=n_compressible, n_incompressible=n_incompressible, Q_num=Q_num, Q_num_compressible=Q_num_compressible, p_num_compressible=p_num_compressible, p_num=p_num, C_dl_num=C_dl_num, C_dl_num_dim_=C_dl_num_dim_, C_dl_num_compressible=C_dl_num_compressible, C_dl_num_dim_compressible=C_dl_num_dim_compressible, Q_ana=Q_ana, Q_ana_dim_=Q_ana_dim_, C_dl_ana=C_dl_ana, C_dl_ana_dim=C_dl_ana_dim, Q_ana_compressible=Q_ana_compressible, Q_ana_dim_compressible=Q_ana_dim_compressible, C_dl_ana_compressible=C_dl_ana_compressible, C_dl_ana_dim_compressible=C_dl_ana_dim_compressible, Q_num_dim_compressible=Q_num_dim_compressible, dx__compressible=dx__compressible, dx_dim_compressible=dx_dim_compressible, dx_dim=dx_dim)
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