Electrochemical parameter optimization using scientific workflows
RIS ID
105001
Abstract
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.
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.