Cross-Facility Orchestration of Electrochemistry Experiments and Computations

Conference · Wed Nov 01 04:00:00 EDT 2023

DOI:https://doi.org/10.1145/3624062.3624611· OSTI ID:2229221

Al Najjar, Anees ^[1]; Rao, Nageswara ^[1]; Bridges, Craig A. ^[1]; Dai, Sheng ^[1]

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1. ORNL

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 2229221
• Country of Publication: United States
• Language: English