Standard calculations

function dlcapsweep(
        sys;
        electrolyte = electrolytedata(sys),
        inival = nothing,
        voltages = (-1:0.1:1) * ufac"V",
        δ = 1.0e-4,
        store_solutions = false,
        solver_kwargs...
    )

Calculate double layer capacitances for voltages given in voltages. Returns a DLCapSweepResult.

Assumptions:

• Only one double layer in the system - close to working electrode.

struct DLCapSweepResult <: AbstractSimulationResult

Result data type for dlcapsweep

• voltages::Vector: Vector of voltages

• dlcaps::Vector: Vector of double layer capacitances

• solutions::Vector: Vector of solutions

Access methods: voltages, voltages_solutions, voltages_dlcapse

 ivsweep(
      sys;
      voltages = (-0.5:0.1:0.5) * ufac"V",
      store_solutions = false,
      solver_kwargs...,
      )

Steady state voltammetry.

Calculate molar reaction rates and bulk flux rates for each voltage in voltages. Returns a IVSweepResult.

mutable struct IVSweepResult <: AbstractSimulationResult

Result data type for ivsweep

• voltages::Any: Vector of voltages

• j_reaction::Any: Working electrode molar reaction rates

• j_we::Any: Working electrode molar fluxes

• j_bulk::Any: Bulk molar fluxes

• solutions::Any: Vector of solutions

Access methods: voltages, currents, voltages_currents, voltages_solutions

 cvsweep(
      sys;
      voltages=SawTooth(),
      periods=1,
      solver_kwargs...,
      )

Cyclic voltammetry sweep. By default, voltages given as a SawTooth function.

Calculate molar reaction rates and working electrode flux rates. Returns a CVSweepResult.

mutable struct CVSweepResult <: AbstractSimulationResult

Result type for cvsweep.

Fields:

• voltages::Any: Vector of voltages

• times::Any: Vector of times

• j_reaction::Any: Working electrode molar reaction rates

• j_bulk::Any: Bulk molar fluxes

• j_we::Any: Working electrode molar fluxes

• tsol::Any: Transient solution

Access methods: voltages, currents voltages_currents

struct SawTooth

Callable (functor) struct defining sawtooth function for cyclic voltammetry.

(::SawTooth)(t) returns the voltage to be applied at moment t.

• vmin::Float64: Minimum voltage. Default: -1V.

• vmax::Float64: Maximum voltage. Default: 1V.

• scanrate::Float64: Scan rate. Default: 0.1V/s.

• vstart::Float64: Start voltage. Default: 0V

• tstart::Float64: Start time. Default: 0s

• scanup::Bool: Initial scan direction. Default: true

period(st::SawTooth)

Return length of CV period

voltages_currents(result,ispec; electrode)

Voltage- working electrode current curve for species as DiffEqArray

voltages_solutions(result)

Return a TransientSolution tsol containing voltages (in tsol.t) and the corresponding stationary solutions (in tsol.u).

currents(result,ispec; electrode)

Vector of electrode currents for species ispec. Electrode can be:

• :bulk: calculate current at bulk boundary conditions
• :we: calculate current electrode interface
• :reaction: calculate current from reaction term

voltages_dlcaps(result)

Double layer capacitance curve as DiffEqArray

bulkbcondition(f,u,bnode,electrolyte; region = data.Γ_bulk)

Bulk boundary condition for electrolyte: set potential, pressure and concentrations to bulk values.

abstract type AbstractSimulationResult

Abstract supertype for simulation results.