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transform="translate(188.037109 0.09375)"/> + </g> + </g> </g> </g> <defs> - <clipPath id="pa40b4b1a80"> - <rect x="133.11875" y="160.16" width="800.744" height="603.88"/> + <clipPath id="p593a6ebdc0"> + <rect x="139.170312" y="160.16" width="775.634" height="603.88"/> </clipPath> - <clipPath id="p8852921074"> - <rect x="1196.88275" y="160.16" width="800.744" height="603.88"/> + <clipPath id="pbbb6e76217"> + <rect x="1222.014313" y="160.16" width="775.634" height="603.88"/> </clipPath> </defs> </svg> diff --git a/examples/ReproducableCode/DoubleLayerCapacity/PB.py b/examples/ReproducableCode/DoubleLayerCapacity/PB.py new file mode 100644 index 0000000000000000000000000000000000000000..d9a8263bcd365d4d77b27feef1bfb1846b51678b --- /dev/null +++ b/examples/ReproducableCode/DoubleLayerCapacity/PB.py @@ -0,0 +1,113 @@ +''' +Jan Habscheid +Jan.Habscheid@rwth-aachen.de + +This script is used to analyze the influence of the molarity on the charge of the system and the double-layer capacity. +''' + +# import the src file needed to solve the system of equations +import sys +import os + +# Add the src directory to the sys.path +src_path = os.path.join(os.path.dirname(os.path.abspath(__file__)), '../../..', 'src') +sys.path.insert(0, src_path) + +from Eq04 import solve_System_4eq +from Helper_DoubleLayerCapacity import Phi_pot_center, C_dl, n, Q_num_, Q_num_dim +from Eq04 import solve_System_4eq + +# Remove the src directory from sys.path after import +del sys.path[0] + +# Import plotting library +import matplotlib.pyplot as plt +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 = 'incompressible' +Molarity = 0.01 +y_R = Molarity / nR_mol +z_A, z_C = -1.0, 1.0 +phi_R = 0.0 +p_R = 0 + +# Solver settings +number_cells = 1024 +relax_param = 0.3 +rtol = 1e-2 # ! 1e-8 +refinement_style = 'hard_log' +max_iter = 10_000 +return_type = 'Vector' + +# phi^L domain +Volt_start = -0.35 +Volt_end = 0.35 +n_Volts = 25 # ! 75 + +Phi_Pot_Diff_dim_PB = np.linspace(Volt_start, Volt_end, n_Volts) +Phi_Pot_Diff_dimless_PB = Phi_Pot_Diff_dim_PB * e0/(k*T) + +phi_PB, y_A_PB, y_C_PB, y_S_PB, p_PB,x_PB = [], [], [], [], [], [] +for i, phi_bcs in enumerate(Phi_Pot_Diff_dimless_PB): + y_A_, y_C_, phi_, p_, x_ = solve_System_4eq(phi_bcs, phi_R, p_R, z_A, z_C, y_R, y_R, K, Lambda2, a2, number_cells, solvation=0, PoissonBoltzmann=True, refinement_style='hard_log', rtol=rtol, max_iter=max_iter, relax_param=0.01, return_type=return_type) + y_A_PB.append(y_A_) + y_C_PB.append(y_C_) + y_S_PB.append(1 - y_A_ - y_C_) + phi_PB.append(phi_) + p_PB.append(p_) + x_PB.append(x_) + + +# Charge +Q_DL_dimless_PB_ = [] +Q_DL_dim_PB_ = [] +for j in range(len(Phi_Pot_Diff_dimless_PB)): + Q_DL_dimless_PB_.append(Q_num_(y_A_PB[j], y_C_PB[j], n(p_PB[j], K), x_PB[j], z_A, z_C)) + Q_DL_dim_PB_.append(Q_num_dim(y_A_PB[j], y_C_PB[j], n(p_PB[j], K), x_PB[j], z_A, z_C, nR_m, e0, LR)) +Q_DL_dimless_PB_ = np.array(Q_DL_dimless_PB_) +Q_DL_dim_PB_ = np.array(Q_DL_dim_PB_) + +# Double-layer capacity +C_DL_dimless_PB = C_dl(Q_DL_dimless_PB_, Phi_Pot_Diff_dimless_PB) +C_DL_dim_PB = C_dl(Q_DL_dim_PB_, Phi_Pot_Diff_dim_PB) + +Phi_pot_center_array_dimless_PB = Phi_pot_center(Phi_Pot_Diff_dimless_PB) +Phi_pot_center_array_dim_PB = Phi_pot_center(Phi_Pot_Diff_dim_PB) + +# Plotting +# Charge +fig, axs = plt.subplots() +axs.plot(Phi_Pot_Diff_dim_PB, Q_DL_dim_PB_) +axs.grid() +axs.set_xlabel('$\delta \\varphi [nm]$') +axs.set_ylabel('$Q$ [\u03bc$F/cm^3]$') +fig.tight_layout() +fig.show() + +# Double-layer capacity +fig, axs = plt.subplots() +axs.plot(Phi_pot_center_array_dimless_PB, C_DL_dimless_PB) +axs.grid() +axs.set_xlabel('$\delta \\varphi [-]$') +axs.set_ylabel('$Q [-]$') +fig.tight_layout() +fig.show() + +# Store results +np.savez('../../Data/DoubleLayerCapacity/PB.npz', Lambda2=Lambda2, a2=a2, K=K, Molarity=Molarity, y_R=y_R, z_A=z_A, z_C=z_C, phi_R=phi_R, p_R=p_R, number_cells=number_cells, relax_param=relax_param, rtol=rtol, refinement_style=refinement_style, max_iter=max_iter, return_type=return_type, Volt_start=Volt_start, Volt_end=Volt_end, n_Volts=n_Volts, Phi_Pot_Diff_dim_PB=Phi_Pot_Diff_dim_PB, Phi_Pot_Diff_dimless_PB=Phi_Pot_Diff_dimless_PB, Q_DL_dimless_PB_=Q_DL_dimless_PB_, Q_DL_dim_PB_=Q_DL_dim_PB_, C_DL_dimless_PB=C_DL_dimless_PB, C_DL_dim_PB=C_DL_dim_PB, Phi_pot_center_array_dimless_PB=Phi_pot_center_array_dimless_PB, Phi_pot_center_array_dim_PB=Phi_pot_center_array_dim_PB) \ No newline at end of file diff --git a/examples/ReproducableCode/DoubleLayerCapacity/Solvation.py b/examples/ReproducableCode/DoubleLayerCapacity/Solvation.py index f47ead7067c336c833fa81aa43cef8bea321f5a7..740431d5a9220975a1f0cc7678e6993df8fa7320 100644 --- a/examples/ReproducableCode/DoubleLayerCapacity/Solvation.py +++ b/examples/ReproducableCode/DoubleLayerCapacity/Solvation.py @@ -3,8 +3,6 @@ Jan Habscheid Jan.Habscheid@rwth-aachen.de This script is used to analyze the influence of the solvation on the charge of the system and the double-layer capacity. - -# ! This is not correctly implemented, yet. ''' # import the src file needed to solve the system of equations @@ -129,11 +127,12 @@ for i in range(len(kappa_vec)): Q_DL_dimless_ = np.array(Q_DL_dimless_) Q_DL_dim_ = np.array(Q_DL_dim_) - + +# Double Layer Capacity C_DL_dimless_PB = C_dl(Q_DL_dimless_PB_, Phi_Pot_Diff_dimless_PB) C_DL_dimless = [C_dl(q_dl, Phi_Pot_Diff_dimless) for q_dl in Q_DL_dimless_] -C_DL_dim_PB = C_dl(Q_DL_dim_PB_, Phi_Pot_Diff_dim) +C_DL_dim_PB = C_dl(Q_DL_dim_PB_, Phi_Pot_Diff_dim_PB) C_DL_dim = [C_dl(q_dl, Phi_Pot_Diff_dim) for q_dl in Q_DL_dim_] diff --git a/examples/Visualizations/DoubleLayerCapacity.py/VisIncompressible.py b/examples/Visualizations/DoubleLayerCapacity.py/VisIncompressible.py index ddadc8e409114840fa7f150cdf33f2a7fe505320..1ce5786f8a7524c0c634aa2e9780ddc6cb66afdd 100644 --- a/examples/Visualizations/DoubleLayerCapacity.py/VisIncompressible.py +++ b/examples/Visualizations/DoubleLayerCapacity.py/VisIncompressible.py @@ -24,6 +24,17 @@ Phi_pot_center_array_dimless = data_Molarity['Phi_pot_center_array_dimless'] Phi_pot_center_array_dim = data_Molarity['Phi_pot_center_array_dim'] C_DL_dimless = data_Molarity['C_DL_dimless'] +data_PB = np.load('../../Data/DoubleLayerCapacity/PB.npz') +Q_DL_dim_PB_ = data_PB['Q_DL_dim_PB_'] +Phi_Pot_Diff_dim_PB = data_PB['Phi_Pot_Diff_dim_PB'] +Q_DL_dimless_PB_ = data_PB['Q_DL_dimless_PB_'] +Phi_Pot_Diff_dimless_PB = data_PB['Phi_Pot_Diff_dimless_PB'] +C_DL_dim_PB = data_PB['C_DL_dim_PB'] +Phi_pot_center_array_dim_PB = data_PB['Phi_pot_center_array_dim_PB'] +Phi_pot_center_array_dimless_PB = data_PB['Phi_pot_center_array_dimless_PB'] +C_DL_dimless_PB = data_PB['C_DL_dimless_PB'] +Molarity_PB = data_PB['Molarity'] + # Plotting # Charge @@ -32,6 +43,7 @@ labelsize = 30 lw = 6 legend_width = 8 colors = ['tab:blue', 'tab:orange', 'tab:green', 'tab:cyan'] +color_PB = 'tab:grey' color_dimless = 'tab:purple' color_dim = 'tab:red' ax1_dimless = fig.add_subplot(2, 2, 1, label="1") @@ -40,6 +52,7 @@ ax2_dimless = fig.add_subplot(2, 2, 2, label="1") ax2_dim = fig.add_subplot(2, 2, 2, label="2", frame_on=False) # Plot dimensionless data +ax1_dimless.plot(Phi_Pot_Diff_dimless_PB, Q_DL_dimless_PB_, '--', color=color_PB, label=f'PB(M={Molarity_PB})', lw=lw, alpha=0.5) for i, q_dl in enumerate(Q_DL_dimless_): ax1_dimless.plot(Phi_Pot_Diff_dimless, q_dl, color=colors[i], label=f'M: {Molarity[i]}', lw=lw) ax1_dimless.grid() @@ -47,6 +60,7 @@ ax1_dimless.set_xlabel('$\delta \\varphi [-]$', color=color_dimless, fontsize=la ax1_dimless.set_ylabel('$Q [-]$', color=color_dimless, fontsize=labelsize) ax1_dimless.tick_params(axis='x', colors=color_dimless, labelsize=labelsize) ax1_dimless.tick_params(axis='y', colors=color_dimless, labelsize=labelsize) +ax1_dimless.set_ylim(np.min(Q_DL_dimless_)*10/9, np.max(Q_DL_dimless_)*10/9) # Plot dimensional data for i, q_dl in enumerate(Q_DL_dim_): @@ -59,9 +73,11 @@ ax1_dim.xaxis.set_label_position('top') ax1_dim.yaxis.set_label_position('right') ax1_dim.tick_params(axis='x', colors=color_dim, labelsize=labelsize) ax1_dim.tick_params(axis='y', colors=color_dim, labelsize=labelsize) +ax1_dim.set_ylim(np.min(Q_DL_dim_)*10/9, np.max(Q_DL_dim_)*10/9) # Double Layer Capacity +ax2_dimless.plot(Phi_pot_center_array_dimless_PB, C_DL_dimless_PB, '--', color=color_PB, lw=lw, alpha=0.5) for i, c_dl in enumerate(C_DL_dimless): ax2_dimless.plot(Phi_pot_center_array_dimless, c_dl, color=colors[i], lw=lw) ax2_dimless.grid() @@ -69,6 +85,7 @@ ax2_dimless.set_xlabel('$\delta \\varphi [-]$', color=color_dimless, fontsize=la ax2_dimless.set_ylabel('$C_{dl} [-]$', color=color_dimless, fontsize=labelsize) ax2_dimless.tick_params(axis='x', colors=color_dimless, labelsize=labelsize) ax2_dimless.tick_params(axis='y', colors=color_dimless, labelsize=labelsize) +ax2_dimless.set_ylim(np.min(C_DL_dimless)*(-10/9), np.max(C_DL_dimless)*10/9) for i, c_dl in enumerate(C_DL_dim): ax2_dim.plot(Phi_pot_center_array_dim, c_dl, color=colors[i], lw=lw) @@ -80,6 +97,7 @@ ax2_dim.xaxis.set_label_position('top') ax2_dim.yaxis.set_label_position('right') ax2_dim.tick_params(axis='x', colors=color_dim, labelsize=labelsize) ax2_dim.tick_params(axis='y', colors=color_dim, labelsize=labelsize) +ax2_dim.set_ylim(np.min(C_DL_dim)*(-10/9), np.max(C_DL_dim)*10/9) lines_labels = [ax.get_legend_handles_labels() for ax in fig.axes] lines, labels = [sum(lol, []) for lol in zip(*lines_labels)] diff --git a/src/__pycache__/Eq04.cpython-312.pyc b/src/__pycache__/Eq04.cpython-312.pyc index 7466f34eeeaac5ca4a9999d68fc19efc50dbd4e1..a66fcae846c0b47ec57c2496e41a8a825be0e98c 100644 Binary files a/src/__pycache__/Eq04.cpython-312.pyc and b/src/__pycache__/Eq04.cpython-312.pyc differ