Simulates either a single pulse or a double pulse chronoamperometry experiment using 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.
simulateCA(e.start = 0, e.pulse = -0.5, e.form = -0.25,
mechanism = c("E", "EC", "CE"), ko = 1, kcf = 0, kcr = 0,
pulses = c("single", "double"), t.1 = 10, t.2 = 0, t.end = 30,
n = 1, alpha = 0.5, d = 1e-05, area = 0.01, temp = 298.15,
conc.bulk = 0.001, t.units = 2000, x.units = 180, sd.noise = 0)Initial potential (in volts).
Potential after applying the initial pulse (in volts).
Formal potential for the redox reaction (in volts).
Mechanism for the electrochemical system; one of E for redox reaction only, EC for redox reaction with a following chemical reaction, or CE for redox reaction with a preceding chemical reaction. Default is E.
Standard heterogeneous electron transfer rate constant for the redox reaction (in cm/s).
Homogeneous first-order rate constant for the forward chemical reaction (in s^-1).
Homogeneous first-order rate constant for the reverse chemical reaction (in s^-1).
Either single or double. For a single pulse experiment, the initial potential is e.start and the final potential is e.pulse, and for a double pulse potential, the initial potential is e.start, the intermediate potential is e.pulse, and the final potential is e.start; the default is a single pulse experiment.
The time at which the first pulse is applied (in s).
The time at which the second pulse is applied (in s).
The time at which the experiment ends (in s).
Number of electrons in the redox reaction.
Transfer coefficient.
Diffusion coefficient for Ox and Red (in cm^2 s^-1).
Surface area of the electrode (in cm^2).
Temperature (in K).
Initial bulk concentration of Ox or Red for an E or an EC mechanism, or the combined initial concentrations of Ox and Z, or of Red and Z for a CE mechanism (in mol/L).
The number of increments in time for the diffusion grids.
The number of increments in distance for the diffusion grids.
The standard deviation for noise as a percent of maximum current (in \(\mu\)A).
Returns a list with the following components
type of experiment; defaults to CA for a chronoamperometry simulation
type of mechanism used for the simulation
value that indicates whether the output includes all data (full) or a subset of data (reduced); defaults to full for caSim
vector giving the current as a function of time
vector giving the potential as a function of time
vector giving the times used for the diffusion grids
vector giving the distances from electrode surface used for the diffusion grids
diffusion grid, as a matrix, giving the concentration of Ox
diffusion grid, as a matrix, giving the concentrations of Red
diffusion grid, as a matrix, giving the concentrations of Z
formal potential for the redox reaction
initial potential
potential after apply the initial pulse
number of electrons, n, in the redox reaction
standard heterogeneous electron transfer rate constant
homogeneous first-order rate constant for forward chemical reaction
homogeneous first-order rate constant for reverse chemical reaction
transfer coefficient
diffusion coefficient for Ox and Red
surface area for electrode
temperature
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
the number of increments in time for the diffusion grids
the number of increments in distance for the diffusion grids
standard deviation, as percent of maximum current, used to add noise to simulated data
-1 for an initial reduction reaction of Ox to Red; +1 for an initial oxidation reaction of Red to Ox
number of pulses: either single or double
time when first pulse is applied
time when second pulse is applied
time when experiment ends
vector of forward electron transfer rate constant as a function of potential
vector of reverse electron transfer rate constant as a function of potential
vector giving the flux of Ox to the electrode surface as a function of potential
vector giving the flux of Red to the electrode surface as a function of potential
# 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)
str(ex_ca)
# }
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