Cross-Facility Orchestration of Electrochemistry Experiments and Computations

Anees Al-Najjar; Nageswara Rao; Craig Bridges; Sheng Dai

doi:10.1145/3624062.3624611

Cross-Facility Orchestration of Electrochemistry Experiments and Computations

Anees Al-Najjar, Nageswara Rao, Craig Bridges, Sheng Dai

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Scopus citations

Abstract

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.

Original language	English
Title of host publication	Proceedings of 2023 SC Workshops of the International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023
Publisher	Association for Computing Machinery
Pages	2118-2125
Number of pages	8
ISBN (Electronic)	9798400707858
DOIs	https://doi.org/10.1145/3624062.3624611
State	Published - Nov 12 2023
Event	2023 International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023 - Denver, United States Duration: Nov 12 2023 → Nov 17 2023

Publication series

Name	ACM International Conference Proceeding Series

Conference

Conference	2023 International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023
Country/Territory	United States
City	Denver
Period	11/12/23 → 11/17/23

Funding

This research is sponsored in part by the INTERSECT Initiative as part of the Laboratory Directed Research and Development Program and in part by RAMSES project of Advanced Scientific Computing Research program, U.S. Department of Energy, and in part by the Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, U.S. Department of Energy, and is performed at Oak Ridge National Laboratory managed by UT-Battelle, LLC for U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

Funders	Funder number
U.S. Department of Energy
Basic Energy Sciences
Oak Ridge National Laboratory
Laboratory Directed Research and Development
Division of Materials Sciences and Engineering
UT-Battelle	DE-AC05-00OR22725

Keywords

autonomous chemistry
cyclic voltammetry
electrochemical workflow
instrument-computing ecosystem
science workflow

Access to Document

10.1145/3624062.3624611

Cite this

Al-Najjar, A., Rao, N., Bridges, C., & Dai, S. (2023). Cross-Facility Orchestration of Electrochemistry Experiments and Computations. In Proceedings of 2023 SC Workshops of the International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023 (pp. 2118-2125). (ACM International Conference Proceeding Series). Association for Computing Machinery. https://doi.org/10.1145/3624062.3624611

Al-Najjar, Anees ; Rao, Nageswara ; Bridges, Craig et al. / Cross-Facility Orchestration of Electrochemistry Experiments and Computations. Proceedings of 2023 SC Workshops of the International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023. Association for Computing Machinery, 2023. pp. 2118-2125 (ACM International Conference Proceeding Series).

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abstract = "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.",

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Al-Najjar, A, Rao, N, Bridges, C & Dai, S 2023, Cross-Facility Orchestration of Electrochemistry Experiments and Computations. in Proceedings of 2023 SC Workshops of the International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023. ACM International Conference Proceeding Series, Association for Computing Machinery, pp. 2118-2125, 2023 International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023, Denver, United States, 11/12/23. https://doi.org/10.1145/3624062.3624611

Cross-Facility Orchestration of Electrochemistry Experiments and Computations. / Al-Najjar, Anees; Rao, Nageswara; Bridges, Craig et al.
Proceedings of 2023 SC Workshops of the International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023. Association for Computing Machinery, 2023. p. 2118-2125 (ACM International Conference Proceeding Series).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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Al-Najjar A, Rao N, Bridges C , Dai S. Cross-Facility Orchestration of Electrochemistry Experiments and Computations. In Proceedings of 2023 SC Workshops of the International Conference on High Performance Computing, Network, Storage, and Analysis, SC Workshops 2023. Association for Computing Machinery. 2023. p. 2118-2125. (ACM International Conference Proceeding Series). doi: 10.1145/3624062.3624611

Cross-Facility Orchestration of Electrochemistry Experiments and Computations

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