Simulates a cyclic voltammetry 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.
simulateCV(e.start = 0, e.switch = -0.5, e.form = -0.25,
mechanism = c("E", "EC", "CE"), ko = 1, kcf = 0, kcr = 0, n = 1,
alpha = 0.5, d = 1e-05, area = 0.01, temp = 298.15, scan.rate = 1,
conc.bulk = 0.001, t.units = 2000, x.units = 180, sd.noise = 0)Initial potential (in volts).
Switching potential (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).
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).
Rate at which the potential is changed (in V/s).
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 CV for a cyclic voltammetry 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 cvSim
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
switching potential
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
scan rate
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
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_cv = simulateCV(e.start = 0.25, e.switch = -0.25, e.form = 0,
x.units = 100, t.units = 1000)
str(ex_cv)
# }
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