Liquid Solvation Science

Imagine if...
we could accurately describe and predict all ion-molecular interactions in liquids, including dynamic and structurally complex speciation and reactions, over all relevant time and length scales.

All batteries today use a liquid electrolyte that carries the working ion–Li+ in the case of lithium-ion batteries–between the two electrodes where it stores or releases energy. In solution, the working ion is surrounded by a solvation shell consisting of a specific configuration of molecules and counter ions that make up the electrolyte. This solvation environment controls nearly everything that happens in the battery–destructive chemical reactions of the working ion in the electrolyte, the mobility of the working ion as it moves between electrodes through the electrolyte, and the reactions of the working ion at the electrode interfaces that store and release energy.

Understanding and predicting all the ion-molecular interactions among the working ion and the molecules of the electrolyte would allow “bottom up” design of new electrolytes, atom-by-atom and molecule-by-molecule, that achieve all the performance metrics for a given battery application, including charging speed, battery lifetime, cost and safety.

The Liquid Solvation Thrust will examine two focus areas: equilibrium structure of solvation shells at rest and the dynamic response of liquid solvation to perturbations such as electrified interfaces and the state of charge in the battery. It will rely heavily on simulations of organic molecules introduced and developed in the Electrolyte Genome of JCESR’s first five years, and on in situ characterization of solvation and de-solvation phenomena at interfaces.

JCESR pursues understanding liquid and solid solvation in a common framework. In liquids, ions dissolve by acquiring a solvation shell of surrounding solvent ions and molecules that move with the ion as it diffuses through the liquid.
JCESR pursues understanding liquid and solid solvation in a common framework. In liquids, ions dissolve by acquiring a solvation shell of surrounding solvent ions and molecules that move with the ion as it diffuses through the liquid.

Latest Updates

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  • JCESR Spotlight: Bob Jin Kwon, A Postdoc with Passion and Perseverance

    Argonne recognizes Kwon’s contributions to battery science with the Postdoctoral Performance Award. Article authored by: Michael Matz, Argonne Associate Bob Jin Kwon likes a good challenge, particularly when it comes to developing completely new kinds of batteries. “Developing new battery technologies is very challenging,” said … Read More

  • JCESR Spotlight: Lily Robertson Recognized for Her Contributions to Battery Research

    Argonne’s Postdoctoral Performance Award recognizes scientific achievements, leadership, and collaboration. Article authored by: Michael Matz, Argonne Associate Since her early days growing up in the Pacific Northwest, Lily Robertson has always wanted to help make the world a better place. “For as … Read More

  • Understanding fluorine-free electrolytes via small-angle X-ray scattering

    We compare the solvation phenomenon of sodium tetraphenylborate (NaBPh4) salt dissolved in organic solvents of propylene carbonate (PC), 1,2-dimethoxyethane (DME), acetonitrile (ACN) and tetrahydrofuran (THF) by SAXS/WAXS measurement and MD simulation. Read More

  • Navigating the Minefield of Battery Literature

    This is an invited perspective aiming to help researchers new to the field of battery research to circumvent certain recurring misconceptions and inaccuracies in the current battery literature. It covers the electrolyte ideality and practical situation in batteries, the difficulty in accurately determining ion transference … Read More

  • Quantifying Lithium Ion Exchange in Solid Electrolyte Interphase (SEI) on Graphite Anode Surfaces

    By using Li isotopic labelling of SEIs and electrolytes followed by time-of-flight secondary-ion mass spectroscopy and solid-state NMR analyses, we found that the majority of Li+ “immobilized” in the chemical ingredients were exchanged after 1 SEI formation cycle. Ion exchange by diffusion based on concentration … Read More