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Simulation parameters

Job name:

A short name for your simulation to help identify it in the queue so that you can find your results. For example, Gr-Si/NCA battery 1C discharge.

Description (optional):

More space for additional description. For example, you might provide a citation for the parameters you are using.

Email (optional, to send a notification once the job is complete): Charge/discharge current, A:

For constant current, type a single value (for example, -0.015). Positive values correspond to cell charging where the anode is lithiating and the cathode is delithiating. Negative values correspond to discharge. For time-varying currents, provide a two-column table (the first column is the time in seconds, the second column is the current in Amperes). The table can be copied and pasted into the field directly from a spreadsheet (e.g. MS Excel). The values between the points will be linearly interpolated.

Maximum time step (optional), s:

This option is recommended if you have a time-varying current; restrict the timestep to be finer than the resolution in the your current demand.

Spatial discretisation method:

Finite Volume discretisation is the most common method but it has only 1^st order of approximation. An alternative discretisation scheme uses Finite Elements in electrolyte and Control Volumes in solid particles providing 2^nd order of approximation in the electrolyte and in the particles. Both approaches are conservative and therefore total amount of lithium is conserved exactly within the battery cell.

Simulation stop conditions:

Simulation will stop if one of these conditions triggers.

Minimum allowed voltage (optional), V
Maximum allowed voltage (optional), V
Maximum charge/discharge time, s

Battery cell general parameters

Conductivity of the electrolyte, S·m^-1:

Enter conductivity (S/m) at the reference temperature as a function of Li concentration x (mol/L) or provide a constant value. For square root use sqrt(), exponential function is exp(), x^y is pow(x,y).

Diffusivity of the electrolyte, cm²·s^-1:

Enter diffusivity (cm²/s) at the reference temperature as a function of Li concentration x (mol/L) or provide a constant value. For square root use sqrt(), exponential function is exp(), x^y is pow(x,y).

Electrode cross-sectional area, cm²
Constant absolute temperature, K
Reference temperature for the Arrhenius temperature dependence, K
Activation energy for conductivity/diffusivity in electrolyte, J·mol^-1
Initial concentration of Li ions in the electrolyte, mol·m^-3
Transference number of the electrolyte

Electrode and Separator parameters

Diffusivity in solid particles, cm²·s^-1

Enter diffusivity (cm²/s) at the reference temperature as a function of dimensionless Li concentration x (where x=1 corresponds to x=c_max) or provide a constant value. For square root use sqrt(), exponential function is exp(), x^y is pow(x,y), hyperbolic tangent is tanh().

Anode	Cathode
8.4e-9 * exp(-11.3 * x) + 8.2e-11	3.7e-9 - 3.4e-9 * exp(-12 * (x - 0.62) * (x - 0.62))

Equilibrium potential in the electrodes, V

Enter equilibrium potential (V) as a function of dimensionless Li concentration x (where x=1 corresponds to x=c_max). For square root use sqrt(), exponential function is exp(), x^y is pow(x,y), hyperbolic tangent is tanh().

Anode	Cathode
0.7165 * exp(-369.03 * x) + 0.1219 * exp(-35.648 * (x - 0.053095)) - 0.018919 * tanh(21.197 * (x - 0.19618)) - 0.016964 * tanh(27.137 * (x - 0.31283)) - 0.019931 * tanh(28.57 * (x - 0.61422)) - 0.93115 * exp(36.328 * (x - 1.1074)) + 0.14003	-2.3521 * x - 0.074706 * tanh(31.886 * (x - 0.021992)) + 6.3498 * tanh(2.664 * (x - 0.17435)) - 0.64024 * tanh(5.4862 * (x - 0.43925)) - 3.8238 * tanh(4.1217 * (x - 0.17619)) - 0.054212 * tanh(18.292 * (x - 0.76227)) + 4.2329

Constant parameters

	Anode	Cathode	Separator
Number of nodes in the electrolyte
Number of nodes in particles
Thickness, μm
Particle radius, μm
Volume fraction of electrolyte
Permeability factor of electrolyte
Surface area per unit volume, m^-1
Electric conductivity of particles, S·m^-1
Reaction rate constant, ✕10^-10 m^5/2·mol^-1/2·s^-1
Activation energy of diffusion coefficient, J·mol^-1
Initial concentration of Li ions in particles, mol·m^-3
Maximum concentration of Li ions in particles, mol·m^-3

Double particle size (optional, click to define) ▼

	Anode	Cathode
Dimensionless coordinate x_R in the electrode, 0 < x_R < 1
Particle radius multiplier R_left (for x < x_R)
Particle radius multiplier R_right (for x > x_R)

Output parameters

User-defined times for output, s:

Provide a list (or a column) of the time points for the output data files and plotting (for example, 1000 2000 3000). If empty, secondary variables (e.g. concentrations, potentials) will be written and plotted for the initial and the final time step only.

I do NOT want to show my simulation parameters and results to anyone (optional, links to the parametrisation and simulation results will be unavailable on the public Simulation Queue page, only a person with the links will be able to download the results and review the simulation parameters)

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