Gareth Kennedy

data scientist and mathematical modeller

 

Monash ElectroChemistry Simulator (MECSim)


The Monash Electrochemistry Simulator (MECSim) is a digital simulation software package that can model a large variety of electrochemical systems and mechanisms. It is a free for download, pre-compiled simulation package I developed and is updated yearly. The publication for MECSim is now available - see publications page for details.

If any issues are encountered while running MECSim refer to the documentation provided here before emailing. This simulation is not a commercial package and is not continually maintained. Please send any correspondence to "MECSimulator -at- gmail.com"

Contents

Capabilities
Usage
Examples
Download
Documentation
Validation
Useful software tools
Publications

Capabilities

MECSim is designed to accommodate any applied voltage used in FT voltammetry with a non-linear background capacitance and linear resistor. It also simulates large amplitude ac-signals added to a dc voltage ramp. Regarding the chemical reaction network, MECSim can handle any number of interconnected reactions of the form:

A + e = B A = B A + B = C A + B = C + D
A* + e = B* A* = B* A + B* = C* A + B* = C + D* A* + B* = C* + D*

where * denotes a surface confined species and the other species are in solution phase. Diffusion of the solution phase species is governed by the diffusion coefficient of each species and the electrode type. Four electrode types are supported by MECSim; planar, spherical, cylindrical and rotating disk electrodes.

Usage

MECSim is a single executable file which takes instructions from a single text file called "Master.inp". For this reason both of these files must be in the same directory when MECSim is run. MECSim is available for windows 7, mac and ubuntu linux (it probably also works on windows 8 and 10, but I have yet to test this). To begin using MECSim download the appropriate executable file for your operating system from here, then it is just a question of adding some input files.

A list of "Master.inp" templates for the MECSim package are given in the zip file here. In addition to the templates themselves there is also a PDF file which explains the mechanism for each template.

Examples

A couple of examples are presented here to broadly show what MECSim can allow you to model. The first example is a straight-forward EC mechanism with all chemical species in solution.

The example to the right is given by this input file, rename it to "Master.inp" if you wish to test it. It models the reaction network of A + e = B with E0 = 0.0 V, ks = 104 s-1 and B = C with kf = 104 s-1, kf = 102 s-1 where initially [A] = 10-6 mol/cm3.

The sequence of current against time figures below are made by taking the previous example then adding a resistance of R = 100 Ohms, then adding a non-linear capacitor of C = 10-4 + 10-4 V2 where V = Eapp - i R and finally adding an ac signal of 20 mV with f = 180 Hz.


Input file: Master_EC.inp

Input file: Master_EC_R.inp

Input file: Master_EC_R_C.inp

Input file: Master_EC_R_C_ac.inp

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