Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session F61: Energy Research -- Energy Storage II / Electronics
11:30 AM–2:30 PM,
Tuesday, March 16, 2021
Sponsoring Unit: GERA
Chair: Wanli Yang, Lawrence Berkeley National Laboratory; Marina Filip, Oxford University
Abstract: F61.00003 : Combining molecular simulations with artificial neural networks to determine the electrochemical properties of solvated species
11:54 AM–12:06 PM
In this work, we propose an approach using an ANN trained to DFT calculations following classical molecular dynamics simulations to predict the so-called vertical energy gap, which can be used to quantify electrochemical properties. We investigate the electrochemical properties of solvated organic molecules proposed for use in supercapacitor devices. This approach reduces computational costs associated with predicting the electrochemical properties of complex systems and may also be used to improve classical force fields used for electrochemically active species.
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