Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials.

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

SUBMITTER: Woo HM 

PROVIDER: S-EPMC9793274 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature