Integrated machine learning-molecular dynamics framework for electrolyte property prediction

EES batteries. 2026 Open access

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Authors: Srikant Sagireddy, Nikhil Rampal, Stephen E. Weitzner, Liwen Wan
DOI: 10.1039/d6eb00024j
Cited by: 2
References: 23

Abstract

Electrochemical stability windows determine electrolyte operating limits, yet stability arises from statistical ensembles of local solvation environments rather than isolated structures. We capture this by coupling MD with solvation-aware GNNs.

Fields of Study & Subjects

Machine Learning in Materials Science Advanced battery technologies research Advanced Battery Technologies Research

Publication details

Journal / source
EES batteries.
Publisher
Royal Society of Chemistry (RSC)
Volume
2
Issue
3
Pages
934–946
Publication date
1 January 2026
Language
EN