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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  • A Message from JCESR Director George Crabtree

    Despite the coronavirus challenges, JCESR continues to push the frontier of energy storage science as we telecommute from home, like much of the nation. We are turning our attention to computation, data analysis and paper writing which continues at a normal or higher pace, enabled … Read More

  • You’re invited: Idaho National Laboratory and JCESR webinar on energy storage (March 18 )

    Electrification is changing the energy landscape of the Mountain West region. While energy storage remains a key enabler to this transformation, infrastructure upgrade and supply chain development will be a key driver for this new economy. Join us on March 18 for a webinar where we’ll … Read More

  • Direct Nano-Synthesis Methods Notably Benefit Mg-Battery Cathode Performance

    A novel Mg cathode material – CuCo2S4 – was identified as a conversion material where direct nano-synthesis was required to provide the best electrochemical performance and deliver 350 mAh·g-1 at 60 °C, a capacity nearly double that of ball-milled material with similar dimensions. Read More

  • Quantifying Capacity Losses due to Solid Electrolyte Interphase Evolution

    We quantified the capacity loss originating in solid electrolyte interphase (SEI) growth during each cycle and extracted the proportionality constant for SEI growth following a parabolic growth law. This continuous SEI growth contributes to the increasing overpotential, leading to capacity fading at a given constant … Read More

  • On Lifetime and Cost of Redox-Active Organics for Aqueous Flow Batteries

    In this viewpoint, we recommend methodology for (1) testing aqueous organic flow batteries to better understand the fade mechanisms and failure modes, and for (2) techno-economic assessment of these batteries that incorporates the costs associated with electrolyte decay and replacement to articulate a feasible design … Read More