eChem (version 1.0.0)

simulateCC: Simulate a Chronocoulometry Experiment

Description

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.

Usage

simulateCC(filename)

Arguments

filename

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

Value

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

Examples

# NOT RUN {
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)
# }