NMC811 for Karanth and Weijers 2024

configs/params_NMC811_KaranthWeijers24.cfg

@@ -0,0 +1,21 @@
+[Particles]
+# Implemented by Ombrini for Karanth and Weijers 2024
+type = diffn
+discretization = 10e-7
+shape = sphere
+thickness = 20e-9
+
+[Material]
+muRfunc = NMC811_KaranthWeijers24
+noise = false
+noise_prefac = 1e-6
+numnoise = 200
+rho_s = 2.97e28
+D = 19.6244
+Dfunc = NMC811_KaranthWeijers24
+
+[Reactions]
+rxnType = BV_NMC811_KaranthWeijers24
+k0 = 3.506
+alpha = 0.5
+Rfilm = 0e-0

configs/params_system_KaranthWeijers24.cfg

@@ -0,0 +1,93 @@
+[Sim Params]
+# Implemented by Ombrini for Karanth and Weijers 2024
+profileType = CC
+Crate = 0.62
+Vmax = 5.3
+Vmin = 2.7
+Vset = 0.12
+power = 1
+segments = [(0.3135,-88.18181818181817),(0,60),(-2.85,10)]
+prevDir = false
+tend = 1.2e3
+tsteps = 1000
+relTol = 5e-6
+absTol = 5e-6
+T = 298
+nonisothermal = false
+randomSeed = true
+seed = 0
+dataReporter = mat
+Rser = 0.
+Nvol_c = 10
+Nvol_s = 10
+Nvol_a = 0
+Npart_c = 1
+Npart_a = 0
+
+[Electrodes]
+cathode = params_NMC_Chen2020.cfg
+anode = params_graphite.cfg
+k0_foil = 2.056
+Rfilm_foil = 0
+
+[Particles]
+mean_c = 11.5e-6
+stddev_c = 0.5e-6
+mean_a = 100e-9
+stddev_a = 1e-9
+specified_psd_c = False
+specified_psd_a = False
+cs0_c = 0.26
+cs0_a = 0.99
+
+[Conductivity]
+simBulkCond_c = true
+simBulkCond_a = false
+sigma_s_c = 0.1
+sigma_s_a = 1e-1
+simPartCond_c = false
+simPartCond_a = false
+G_mean_c = 1e-14
+G_stddev_c = 0
+G_mean_a = 1e-14
+G_stddev_a = 0
+
+[Thermal Parameters]
+cp_c = 700
+cp_s = 700
+cp_a = 700
+rhom_c = 2500
+rhom_s = 1100
+rhom_a = 2500
+h_h = 2e4
+k_h_c = 2.1
+k_h_a = 1.7
+k_h_s = 0.16
+entropy_heat_gen = False
+
+[Geometry]
+L_c = 152e-6
+L_a = 50e-6
+L_s = 225e-6
+P_L_c = 0.815
+P_L_a = 0.69
+poros_c = 0.316
+poros_a = 0.4
+poros_s = 0.55
+BruggExp_c = -0.54
+BruggExp_a = -0.5
+BruggExp_s = -0.65
+
+[Electrolyte]
+c0 = 1000
+zp = 1
+zm = -1
+nup = 1
+num = 1
+elyteModelType = SM
+SMset = Nyman_EC_EMC
+n = 1
+sp = -1
+Dp = 2.2e-10
+Dm = 2.94e-10
+

mpet/electrode/diffusion/NMC811_KaranthWeijers24.py

@@ -0,0 +1,11 @@
+def NMC811_KaranthWeijers24(y):
+    """Fitted from the results of McClelland 2023"""
+    # Implemented by Ombrini for Karanth and Weijers 2024
+    # Diffusion coefficient in cm^2/s
+    # Ranges from 1e-11 to 2e-10
+    Diff = 0.5*10**(-66631.56720002113*y**9 + 317224.13759806077*y**8 
+                    + -647127.9100798424*y**7 + 740625.6188941287*y**6 
+                    + -522889.4946864639*y**5 + 235652.79793610598*y**4 
+                    + -67638.17186534218*y**3 + 11887.013361406942*y**2 
+                    + -1155.8947947859672*y + 37.60120496926822)
+    return Diff/1e4

mpet/electrode/materials/NMC811_KaranthWeijers24.py

@@ -0,0 +1,14 @@
+import numpy as np
+
+
+def NMC811_KaranthWeijers24(self, y, ybar, T, muR_ref):
+    """
+    This function was obtained from the OCV of Chen et al. 2020.
+    """
+    # Implemented by Ombrini for Karanth and Weijers 2024
+    OCV = (-0.8090*y + 4.4875 - 0.0428*np.tanh(18.5138*(y - 0.5542)) 
+           - 17.7326*np.tanh(15.7890*(y - 0.3117)) 
+           + 17.5842*np.tanh(15.9308*(y - 0.3120)))
+    muR = self.get_muR_from_OCV(OCV, muR_ref)
+    actR = None
+    return muR, actR

mpet/electrode/reactions/BV_NMC811_KaranthWeijers24.py

@@ -0,0 +1,14 @@
+import numpy as np
+
+
+def BV_NMC811_KaranthWeijers24(eta, c_sld, c_lyte, k0, E_A, T, act_R=None,
+                    act_lyte=None, lmbda=None, alpha=None):
+    """Fitted from the results of McClelland 2023"""
+    # Implemented by Ombrini for Karanth and Weijers 2024
+    # Ranges from 1 to 6
+    # multiplied by k0 in A/m^2
+    ecd = k0*(87.15*c_sld**5 + -445.05*c_sld**4 
+              + 815.43*c_sld**3 + -669.95*c_sld**2 
+              + 236.09*c_sld + -23.67) * (c_lyte)**0.5
+    Rate = ecd * (np.exp(-alpha*eta/T) - np.exp((1-alpha)*eta/T))
+    return Rate