Gareth Kennedy

data scientist and mathematical modeller

 

MECSim Documentation


The Monash Electrochemistry Simulator (MECSim) is a digital simulation software package that can model a large variety of electrochemical systems and mechanisms. A recent summary of its capabilities as of May 2019 is given in this presentation.

Video Tutorials

MECSim Tutorial 1: Getting Started

This tutorial covers how to get started with the MECSim docker, run a single simulation and access the jupyter notebooks.

MECSim Tutorial 2: Generating Scripts

This tutorial uses the GenerateScript jupyter notebook to setup a comparison between experimental data and simulated data from 2 parameters. The 2 parameters are given each tested in a grid with the parameter ranges set by the user. Bayesian statistical analysis is used to output a probability distribution for the parameters, visualised using a contour plot.

MECSim Tutorial 3: Multiple Fits To Data

This tutorial uses the RandomlySampleRange jupyter notebook to setup a comparison between experimental data and simulated data from 3 parameters, it can be used for any number of parameters more than 2. The 3 parameters are uniformly distributed over their associated ranges set by the user. Bayesian statistical analysis is used to output a probability distribution for all parameters and visualised using a contour plot for two parameters at a time.

Documentation

The general approach to using MECSim is to download a variety of input files ("Master.inp") covering a range of electrochemical mechanisms and edit them for your particular problem. The best general help that is provided with the code is the user guide, which is found here.

An old presentation that explains one of the previous versions is available here. The approach is largely the same, although the input file format has been condenced and simplified, and MECSim has more capabilities.

Input file templates

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.

Additional help

If you have gone through the user guides and tried a few things out then you can always email me on:

"MECSimulator -at- gmail.com"

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