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.

Latest Updates

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  • Technology

    JCESR’s focus has changed to building transformational materials from the bottom up, atom-by-atom and molecule-by-molecule, where each atom or molecule plays a prescribed role in producing the desired overall materials performance. We could not have done this 10 years ago when the advanced scientific tools … Read More

  • Team Approach

    JCESR is a collaborative team of engineers and scientists with very broad backgrounds. In the battery space we are now facing challenges that required a multidisciplinary approach that no single group can achieve. Made up of 18 partner institutions, JCESR’s diversity and the opportunity for … Read More

  • Renewed Focus

    JCESR has had a very successful first five years. The personal relationships we’ve formed now enable us to move forward with even more momentum. Recently, the team of more than 150 came together for its first full program meeting since renewal. As stated by the … Read More

  • Simulation and Measurement of Water-induced Liquid-liquid Phase Separation of Imidazolium Ionic Liquid Mixtures

    Computationally predicted liquid-liquid phase equilibrium confirmed by experimental measurements. Read More

  • Unified Platform for Ion Transport in Inorganic Glasses, Polymers and Composite Solid Electrolytes

    In this review paper, ion transport parameters in seemingly different solid electrolytes – glasses, polymers, and composites - were presented on a unified platform. Read More