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

See All
  • 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