Electrochemical parameter optimization using scientific workflows



Publication Details

Enticott, C., Peachey, T., Abramson, D., Mashkina, E., Lee, C., Bond, A., Kennedy, G., Gavaghan, D. & Elton, D. (2010). Electrochemical parameter optimization using scientific workflows. Proceedings - 2010 6th IEEE International Conference on e-Science, eScience 2010 (pp. 324-330). United States: Institute of Electrical and Electronics Engineers.


Modern chemistry involves a mix of experimentation and computer-supported theory. Historically, these skills have been provided by different groups, and range from traditional "wet" laboratory science to advanced numerical simulation. This paper discusses the application of advanced e-Science software tools to electrochemistry research and involves collaboration between laboratories at Monash and Oxford Universities. In particular, we show how the Nimrod/OK tool can be used to automate the estimation of electrochemical parameters in Fourier transformed voltammetry. Replacing an ad-hoc manual process with e-Science tools both accelerates the process and produces more accurate solutions. In this work much attention was given to the role of the scientist user. During the research, Nimrod/K (on which Nimrod/OK is built) was extended to shield that user from technical details of the grid infrastructure; a new system of file management and grid abstraction has been incorporated. 2010 IEEE.

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