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Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials.
- Source :
-
IScience [iScience] 2022 Dec 06; Vol. 26 (1), pp. 105735. Date of Electronic Publication: 2022 Dec 06 (Print Publication: 2023). - Publication Year :
- 2022
-
Abstract
- As global interest in renewable energy continues to increase, there has been a pressing need for developing novel energy storage devices based on organic electrode materials that can overcome the shortcomings of the current lithium-ion batteries. One critical challenge for this quest is to find materials whose redox potential (RP) meets specific design targets. In this study, we propose a computational framework for addressing this challenge through the effective design and optimal operation of a high-throughput virtual screening (HTVS) pipeline that enables rapid screening of organic materials that satisfy the desired criteria. Starting from a high-fidelity model for estimating the RP of a given material, we show how a set of surrogate models with different accuracy and complexity may be designed to construct a highly accurate and efficient HTVS pipeline. We demonstrate that the proposed HTVS pipeline construction and operation strategies substantially enhance the overall screening throughput.<br />Competing Interests: The authors declare no competing interests.<br /> (© 2022 The Author(s).)
Details
- Language :
- English
- ISSN :
- 2589-0042
- Volume :
- 26
- Issue :
- 1
- Database :
- MEDLINE
- Journal :
- IScience
- Publication Type :
- Academic Journal
- Accession number :
- 36582827
- Full Text :
- https://doi.org/10.1016/j.isci.2022.105735