various LMFP models and reactions

bin/Automatic_CV_holds.py

@@ -86,21 +86,24 @@ def run_params_mpet(config_file, material_file,
 prev_dir = r"C:\Users\pierfrancescoo\Documents\Phase-field\mpet-LFMP\mpet\LFP_CV\Iarchuk_1\base"
 # ocv = 3.9998
 ocv = 3.422
-etas = [0.5,1,2,3]
+etas = [2]
 
-holds = 5000 # sec
+holds = 4000 # sec
 holds = holds/60 # min
 etas = k_B*T/e*np.array(etas)
 segments = []
 for i in range(len(etas)):
     Vp = str(ocv + etas[i])
     Vm = str(ocv - etas[i])
     holds = str(holds)
-    stringp = f"[(3.35,20),({Vp},{holds})]"
-    stringm = f"[(3.5,20),({Vm},{holds})]"
+    stringp = f"[(3.20,120),(3.4,30),({Vp},{holds})]"
+    # stringm = f"[(3.44,20),({Vm},{holds})]"
+    # stringp = f"[({Vp},{holds})]"
+    # stringm = f"[({Vm},{holds})]"
     segments.append(str(stringp))
     # segments.append(str(stringm))
 
+
 system_properties = [
     [("Sim Params","segments"), segments],
     # [("Conductivity","G_mean_c"), ["1e-13"]],
@@ -109,27 +112,30 @@ def run_params_mpet(config_file, material_file,
     # [("Conductivity","G_stddev_c"), ["250e-13"]],
     # [("Sim Params","seed"), ["0"]],
     # [("Conductivity","sigma_s_c"), ["0.5"]],
+    [("Particles","cs0_c"), ["0.02"]],
     # [("Sim Params","Npart_c"), ["5"]],
-    [("Sim Params","Nvol_c"), ["10"]],
-    # [("Particles","mean_c"), ["100e-9","50e-9"]],
-    # [("Particles","stddev_c"), ["50e-9"]],
+    # [("Sim Params","Nvol_c"), ["10"]],
+    # [("Particles","mean_c"), ["100e-9"]],
+    # [("Particles","stddev_c"), ["25e-9"]],
     # [("Sim Params","prevDir"), [prev_dir]],
     # [("Electrolyte","c0"), ["1000"]],
     ]
 
 material_properties = [
-    [("Reactions", 'k0'), ["1"]],
+    [("Reactions", 'k0'), ["3"]],
     # [("Reactions", 'rxnType'), ["CIET"]],
-    # [("Reactions", 'surface_diffusion'), ["true"]],
+    [("Reactions", 'surface_diffusion'), ["false"]],
     # [("Reactions", 'Rfilm'), ["0"]],
-    # [("Reactions", 'lambda_2'), ["3.4113e-20"]],
-    # [("Material", 'B'), ["0.5e9"]],
-    # [("Material", 'kappa'), ["5e-10"]],
-    [("Material", 'cwet'), ["0.02","0.98"]],
+    [("Material", 'B'), ["0.1916e9"]],
+    # [("Material", 'D'), ["5e-15"]],
+    [("Material", 'kappa'), ["5e-10"]],
+    # [("Reactions", 'lambda'), ["5.54e-20"]],
+    # [("Reactions", 'lambda'), ["3.4113e-20"]],
+    # [("Material", 'cwet'), ["0.98"]],
     ]
 
 
-output_folder = "LFP_CV\Iarchu_MHC"
+output_folder = "LFP_CV\single_part"
 # config_file = 'params_system_LMFP_CV.cfg'
 config_file = 'params_system_LFP_CV.cfg'
 # material_file = 'params_LFMP_ent1.cfg'

configs/params_LFMP.cfg

@@ -6,15 +6,15 @@
 type = ACR2
 discretization = 1e-9
 shape = C3
-thickness = 25e-9
+thickness = 30e-9
 
 [Material]
 muRfunc = LiFeMnPO4
 noise = false
 noise_prefac = 1e-6
 numnoise = 200
 # stoichiometry of the first domain to lithiate (higher potential)
-stoich_1 = 0.2
+stoich_1 = 0.6
 Omega_a = 4.705e-20
 Omega_b = 2.931e-20
 kappa1 = 17.06e-10
@@ -30,8 +30,8 @@ dgammadc = 0e-30
 cwet = 0.98
 
 [Reactions]
-rxnType = BV_square
-k0 = 0.5
+rxnType = CIET
+k0 = 1
 E_A = 13000
 alpha = 0.5
 # Fraggedakis et al. 2020, lambda = 8.3kBT

configs/params_LFMP_2param_red.cfg

@@ -0,0 +1,37 @@
+# Default parameters for simulating LFMP in 1D using the ACR2 model without entropy approximation.
+# See params_electrodes.cfg for parameter explanations.
+# Ombrini 2023
+
+[Particles]
+type = ACR2
+discretization = 1e-9
+shape = C3
+thickness = 30e-9
+
+[Material]
+muRfunc = LiFeMnPO4_2param_red
+noise = false
+noise_prefac = 1e-6
+numnoise = 200
+stoich_1 = 0.6
+Omega_a = 2.987e-20
+Omega_b = 1.8560e-20
+kappa1 = 7.5e-10
+kappa2 = 5e-10
+B1 = 0.12e9
+B2 = 0.19e9
+rho_s_1 = 1.301e28
+rho_s_2 = 1.351e28
+Dfunc = lattice
+dgammadc = 0e-30
+cwet = 0.98
+
+[Reactions]
+rxnType = CIET
+k0_1 = 4
+k0_2 = 4
+E_A = 13000
+alpha = 0.5
+lambda_1 = 6.8113e-20
+lambda_2 = 3.4113e-20
+Rfilm = 0e-0

configs/params_LFMP_ent1.cfg

@@ -1,36 +1,34 @@
 [Particles]
-type = CHR2
+type = ACR2
 discretization = 1e-9
-shape = sphere
-thickness = 25e-9
+shape = C3
+thickness = 15e-9
 
 [Material]
 muRfunc = LiFeMnPO4_ent1
 noise = false
 noise_prefac = 1e-6
 numnoise = 200
-stoich_1 = 0.4
+stoich_1 = 0.8
 Omega_a = 2.987e-20
 Omega_b = 1.8560e-20
-kappa1 = 10e-10
+kappa1 = 7.5e-10
 kappa2 = 5e-10
-B1 = 0.01e9
-B2 = 0.01e9
+B1 = 0.12e9
+B2 = 0.19e9
 rho_s_1 = 1.301e28
 rho_s_2 = 1.351e28
-D1 = 1e-19
-D2 = 0.5e-16
 Dfunc = lattice
 dgammadc = 0e-30
 cwet = 0.98
 
 [Reactions]
-rxnType = BV
-k0 = 0.01
+rxnType = CIET
+k0_1 = 3
+k0_2 = 3
 E_A = 13000
 alpha = 0.5
-lambda = 3.4113e-20
+lambda_1 = 6e-20
+lambda_2 = 3.4113e-20
 Rfilm = 0e-0
-lambda_m = 5e-20
-kintra = 1
 

configs/params_LFMP_red.cfg

@@ -0,0 +1,36 @@
+# Default parameters for simulating LFMP in 1D using the ACR model with a reduced model.
+# See params_electrodes.cfg for parameter explanations.
+# Ombrini 2023
+
+[Particles]
+type = ACR
+discretization = 1e-9
+shape = C3
+thickness = 30e-9
+
+[Material]
+muRfunc = LiFeMnPO4_red
+noise = false
+noise_prefac = 1e-6
+numnoise = 200
+# stoichiometry of the first domain to lithiate (higher potential)
+stoich_1 = 0.6
+Omega_a = 2.987e-20
+Omega_b = 1.8560e-20
+kappa = 6e-10
+# Lethole at al. 2019
+B = 0.16e9
+rho_s = 1.321e28 
+D = 1e-18
+Dfunc = lattice
+dgammadc = 0e-30
+cwet = 0.98
+
+[Reactions]
+rxnType = CIET
+k0 = 4
+E_A = 13000
+alpha = 0.5
+# Fraggedakis et al. 2020, lambda = 8.3kBT
+lambda = 5e-20
+Rfilm = 0e-0

configs/params_LFP.cfg

@@ -1,10 +1,7 @@
-# Default parameters for simulating LFP in 1D using the ACR model.
-# See params_electrodes.cfg for parameter explanations.
-
 [Particles]
-type = ACR
+type = CHR
 discretization = 1e-9
-shape = C3
+shape = sphere
 thickness = 20e-9
 
 [Material]
@@ -13,19 +10,22 @@ noise = false
 noise_prefac = 1e-6
 numnoise = 200
 Omega_a = 1.8560e-20
-kappa = 5.0148e-10
-B = 0.1916e9
+kappa = 5e-10
+B = 0e9
 rho_s = 1.3793e28
-D = 5.3e-19
+D = 5e-16
 Dfunc = lattice
-dgammadc = 0e-30
+dgammadc = -100e-30
 cwet = 0.98
+D_surf = 5e-16
+E_D_surf = 0
 
 [Reactions]
-rxnType = BV
-k0 = 1.6e-1
+surface_diffusion = true
+rxnType = CIET
+k0 = 3
 E_A = 13000
 alpha = 0.5
-# Fraggedakis et al. 2020, lambda = 8.3kBT
 lambda = 3.4113e-20
-Rfilm = 0e-0
+Rfilm = 0
+

configs/params_LFP_meta.cfg

@@ -0,0 +1,31 @@
+[Particles]
+type = ACR
+discretization = 1e-9
+shape = C3
+thickness = 20e-9
+
+[Material]
+muRfunc = LiFePO4_meta
+noise = false
+noise_prefac = 1e-6
+numnoise = 200
+Omega_a = 1.8560e-20
+kappa = 5e-10
+B = 0.02e9
+rho_s = 1.3793e28
+D = 5.3e-16
+Dfunc = lattice
+dgammadc = 0e-30
+cwet = 0.98
+D_surf = 5e-16
+E_D_surf = 0
+
+[Reactions]
+surface_diffusion = true
+rxnType = CIET
+k0 = 10
+E_A = 13000
+alpha = 0.5
+lambda = 3.4113e-20
+Rfilm = 0
+

configs/params_LFP_red_2.cfg

@@ -0,0 +1,31 @@
+[Particles]
+type = homog_sdn
+discretization = 1e-9
+shape = C3
+thickness = 20e-9
+
+[Material]
+muRfunc = LiFePO4_red_2
+noise = false
+noise_prefac = 1e-6
+numnoise = 200
+Omega_a = 1.8560e-20
+kappa = 5e-10
+B = 0.1916e9
+rho_s = 1.3793e28
+D = 5.3e-14
+Dfunc = lattice
+dgammadc = 0e-30
+cwet = 0.98
+D_surf = 5e-16
+E_D_surf = 0
+
+[Reactions]
+surface_diffusion = false
+rxnType = CIET
+k0 = 3
+E_A = 13000
+alpha = 0.5
+lambda = 3.4113e-20
+Rfilm = 0
+