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Cross-Facility Orchestration of Electrochemistry Experiments and Computations

by Anees M Al Najjar, Nageswara S Rao, Craig A Bridges, Sheng Dai
Publication Type
Conference Paper
Book Title
Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis
Publication Date
Page Numbers
2118 to 2125
Publisher Location
New York, New York, United States of America
Conference Name
Xloop Workshop, SC 2023
Conference Location
Denver, Colorado, United States of America
Conference Sponsor
Conference Date

Instrument-computing ecosystems supporting automated electrochemical workflows typically require the integration of disparate instruments such as syringe pump, fraction collector, and potentiostat, all connected to an electrochemical cell. These specialized instruments with custom software and interfaces are not typically designed for network integration and remote automation. We developed a networked ecosystem of these instruments and computing platforms, which includes software to enable automated workflow orchestration from remote computers. Specifically, we developed Python wrappers of APIs and custom Pyro client-server modules to support remote operation of these instruments over the ecosystem network. Herein, we describe a specific workflow for generating and validating voltammogram (I-V) measurements of an electrolyte solution pumped into the electrochemical cell. We demonstrate the orchestration of this workflow which is composed using a Jupyter notebook and executed on a remote computer.