Solid Solvation Science

Imagine if...
one could design and synthesize a solid electrolyte for any electrical energy storage system, atom-by-atom.

While today’s batteries use liquid electrolytes, solid electrolytes offer the promise of greater safety and higher performance through incorporation of advanced chemistries. Designing solid electrolytes for next-generation batteries requires deep knowledge of their atomic and molecular interactions with the working ion (Li+ in the case of lithium-ion batteries) and with each other, with special attention to the fundamental differences between liquids and solids.

In liquids, the working ion dissolves by acquiring a solvation shell of surrounding solvent ions and molecules that moves with the ion as it diffuses through the liquid. In solids, the working ion resides in special positions within the solid determined by the interactions of the working ion with the fixed ions and molecules of the host solid. The fixed ions and molecules of the host solid form a rigid solvation “cage” around the working ion that traps the ion in its special position. In order to move, the working ion must hop from fixed solvation cage to fixed solvation cage, unlike in liquids where the working ion drags its solvation shell with it as it moves continuously through the liquid.

The Solid Solvation Thrust aims to develop the solvation cage description for all solid electrolytes. The Thrust has two objectives: developing the solvation cage description for soft pliable cages such as membranes and polymers, and for hard, brittle cages such as glasses and crystals. Its research will draw heavily on the crystalline simulation techniques developed using the Materials Project in JCESR’s first five years, and will incorporate extensive in situ X-ray, NMR and transport studies. The concept of fixed solvation cages in solids allows rich comparisons with the moveable solvation shells in liquids. Seen in this way, liquid electrolytes are the ultimate endpoint of soft pliable cages in solid electrolytes.

JCESR pursues understanding liquid and solid solvation in a common framework. In solids, ions reside in special positions determined by the fixed positions of surrounding host ions and molecules.
JCESR pursues understanding liquid and solid solvation in a common framework. In solids, ions reside in special positions determined by the fixed positions of surrounding host ions and molecules.

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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