ISIS Neutron and Muon Source Data Journal

Total Scattering Investigations of Electrolytes for Li/S Batteries ? Force Field Assessment of Li-Salt dependent sparingly solvating Electrolytes

Abstract: This study aims to advance the understanding of electrolyte structures in Li/S batteries, specifically focusing on the characteristics and behaviors of sparingly solvating electrolytes. We previously identified a complex interplay between ion-ion and ion-solvent interactions using MD simulations and neutron total scattering. Our proposed experiment will leverage NIMROD's capabilities to analyze 24 specifically composed electrolyte samples. The goal is to validate the force field parameters derived from MD simulations and elucidate the nuanced solvation structures contributing to Li-ion transport and SEI formation. A deuteration request for d-DME is also proposed to enable a comprehensive analysis. The insights gained are expected to inform the optimization of Li/S batteries? performance by addressing capacity fading issues rooted in lithium polysulfides solubility.

Principal Investigator: Dr Sebastian Risse
Experimenter: Mr Sebastian Kirchhoff
Experimenter: Mr CHANBUM PARK
Local Contact: Dr Tom Headen
Experimenter: Dr Rafael Mueller
Experimenter: Dr Susanne Dörfler

DOI: 10.5286/ISIS.E.RB2410189

ISIS Experiment Number: RB2410189

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Sebastian Risse et al; (2024): Total Scattering Investigations of Electrolytes for Li/S Batteries ? Force Field Assessment of Li-Salt dependent sparingly solvating Electrolytes, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2410189

Data is released under the CC-BY-4.0 license.