This package includes functions to simulate four different types of electrochemistry experiments: two potential step experiments (chronoamperometry and chronocoulometry), and two potential scan experiments (linear-sweep voltammetry and cyclic voltammetry). As shown in Table 1, each simluation allows for an initial oxidation reaction or an initial reduction reaction, and allows for a single preceding or a single following chemical step, where Z is a non-electroactive species.
|general mechanism|initial reduction|initial oxidation| |-----------------|:------------------:|:------------------:| |E only|$\ch{Ox + \textit{n} e- <=> Red}$|$\ch{Red <=> Ox + \textit{n} e-}$| |||| |EC|$\ch{Ox + \textit{n} e- <=> Red}$|$\ch{Red <=> Ox + \textit{n} e-}$| ||$\ch{Red <=> Z}$|$\ch{Ox <=> Z}$| |||| |CE|$\ch{Z <=> Ox}$|$\ch{Z <=> Red}$| ||$\ch{Ox + \textit{n} e- <=> Red}$|$\ch{Red <=> Ox + \textit{n} e-}$|
Table: Mechanisms for Electrochemistry Simulations
The functions in this package take the general form actionExperiment
, where action
explains what the function does and Experiment
indicates the specific electrochemistry experiment. The available actions are simulate
, sample
, plot
, annotate
, and animate
; the experiments are identified as CA
, for chronoamperometry, CC
for chronocoulometry, CV
for cyclic voltammetry, and LSV
for linear sweep voltammetry.
The vignette "Computational Details" explains how the simulations are completed and provides information on the accuracy of the simulations. The vignette "Using the eChem Package" explains how to use the package's functions to simulate and to visualize electrochemical experiments. Finally, the vignette "Additional Examples" provides detailed examples of how to use the package's functions.
The following is a list of additional resources that provide introductions either to electrochemistry, in general, or to specific electrochemical methods, in particular. Items 1, 4-9, and 11, are written specifically for a more general audience.
The following additional resources provide introductions to the digital simulation of electrochemistry experiments with an emphasis on cyclic voltammetry. Item 4 is written specifically for a more general audience.
The following is a list of commercial (1, 3, 4) and non-commercial (2, 5, 6) programs that simulate the results of electrochemistry experiments. The imulation programs in references 1--4 run in various versions of Windows or MS-DOS, but not in MacOS. The simulation program in reference 5 uses Excel and will run on both Windows and MacOS operating systems. The simulation program in reference 6 uses MatLab and will run on both Windows and MacOS operating systems.
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