simulateCC: Simulate a Chronocoulometry Experiment
In eChem: Simulations for Electrochemistry Experiments

Description Usage Arguments Value Examples

Simulates either a single pulse or a double pulse chroncoulometry experiment as either an E, EC, or CE mechanism, where E is a redox reaction and where C is a chemical reaction that either precedes or follows the redox reaction. The function operates on an object created using caSim, which simulates the corresponding chronoamperometry experiment, integrating current over time using the trapezoidal integration rule.

1	simulateCC(filename)

filename

The filename that contains the results of a chronampeometry simulation created using the caSim function.

Returns a list with the following components

`expt`	type of experiment; defaults to CC for a chronocoulometry simulation
`mechanism`	type of mechanism used for the simulation
`file_type`	value that indicates whether the output includes all data (full) or a subset of data (reduced); defaults to full for `ccSim`
`charge`	vector giving the charge as a function of time
`potential`	vector giving the potential as a function of time
`time`	vector giving the times used for the diffusion grids
`distance`	vector giving the distances from electrode surface used for the diffusion grids
`oxdata`	diffusion grid, as a matrix, giving the concentration of Ox
`reddata`	diffusion grid, as a matrix, giving the concentrations of Red
`chemdata`	diffusion grid, as a matrix, giving the concentrations of Z
`formalE`	formal potential for the redox reaction
`initialE`	initial potential
`pulseE`	potential after apply the initial pulse
`electrons`	number of electrons, n, in the redox reaction
`ko`	standard heterogeneous electron transfer rate constant
`kcf`	homogeneous first-order rate constant for forward chemical reaction
`kcr`	homogeneous first-order rate constant for reverse chemical reaction
`alpha`	transfer coefficient
`diffcoef`	diffusion coefficient for Ox and Red
`area`	surface area for electrode
`temperature`	temperature
`conc.bulk`	initial concentration of Ox or Red for an E or EC mechanism, or the combined initial concentrations of Ox and Z, or of Red and Z for a CE mechanism
`tunits`	the number of increments in time for the diffusion grids
`xunits`	the number of increments in distance for the diffusion grids
`sdnoise`	standard deviation, as percent of maximum current, used to add noise to simulated data
`direction`	-1 for an initial reduction reaction of Ox to Red; +1 for an initial oxidation reaction of Red to Ox
`pulses`	number of pulses: either single or double
`time_pulse1`	time when first pulse is applied
`time_pulse2`	time when second pulse is applied
`time_end`	time when experiment ends
`k_f`	vector of forward electron transfer rate constant as a function of potential
`k_b`	vector of reverse electron transfer rate constant as a function of potential
`jox`	vector giving the flux of Ox to the electrode surface as a function of potential
`jred`	vector giving the flux of Red to the electrode surface as a function of potential

ex_ca = simulateCA(e.start = 0.25, e.pulse = -0.25, e.form = 0,
  pulses = "double", t.2 = 20, x.units = 100, t.units = 1000)
ex_cc = simulateCC(ex_ca)
str(ex_cc)