Electrolyte Genome
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The Electrolyte Genome Project
Traditional chemistry relies on intuition and experience to select a few materials that might work well for new electrolytes. The Electrolyte Genome streamlines this process by evaluating thousands of materials by simulation on the computer and choosing the most promising few for synthesis in the laboratory. Read More
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Redox Mediators that Promote Three-Dimensional Growth of Li2S on Carbon Current Collectors in Lithium-Sulfur Batteries
Developed, from computation and experiment, redox mediators that allow 3-D growth of Li2S on carbon current collectors for greater capacity utilization in Li-S batteries Read More
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SC15 High Performance Computing (HPC) Transforms Batteries
A new breakthrough battery—one that has significantly higher energy, lasts longer, and is cheaper and safer—will likely be impossible without a new material discovery. Kristin Persson and other JCESR scientists at Lawrence Berkeley National Laboratory are taking some of the guesswork out of the discovery process with the Electrolyte Genome Project. Read More
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Electrolyte Genome Reveals New Instability Mechanism in Mg Electrolytes
imulations of a matrix of Mg salt and solvent combinations revealed a strong tendency to ion pair formation. Close association of the salt anion and cation within the first solvation shell, even at modest concentrations. Read More
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Accelerating Electrolyte Discovery for Energy Storage with High Throughput Screening
We have developed a strategy to down-select a pool of candidates based on successive property evaluations and to eliminate unpromising candidates at an early stage. Read More
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Realizing the Electrolyte Genome
JCESR is building a highly sophisticated infrastructure for high-throughput evaluation of molecular properties. This involves coupling ab initio DFT methods with rapid classic molecular dynamics, calculations of redox potentials, and solvation structure while more detailed reactivity studies are carried out. Candidates that meet performance metrics for different types of battery applications (redox-flow, Li-air, Li-sulfur and multivalent) are prioritized for synthesis and testing. Read More
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EDL: Discovering Electrochemistry at Atomic and Molecular Levels
Established in situ Electrochemical Discovery Lab (EDL) for systematic studies of wet and dry interfaces for materials-by-design and electrolytes-by-design at atomic and molecular levels Read More
Latest Updates
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A Review of Electrochemical Advances in Non-Aqueous Organic Redox Flow Batteries
Advances in electrolytes for non-aqueous redox flow batteries and computational tools for their discovery and prediction are reviewed and explored. Read More
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Realizing high zinc reversibility in rechargeable batteries
The first comprehensive comparison of the ~20 published studies evaluating Zn metal reversibility for rechargeable batteries shows significant variability in published test methods and parameters, and poor alignment toward commercial targets for zinc metal batteries. Significance and Impact … Read More
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Seeing Battery Solutions Move to Assess the Health of Batteries
Organic redox-active molecules (redoxmers) are popular for flow battery fluids. Their structural variability comes with other properties that may be tailored for function. We discovered that fluorescence emission can be engineered into redoxmers, which allows real-time tracing of species crossover in a liquid flow cell, … Read More
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Continuum description of the role of negative transference numbers on ion motion in polymer electrolytes
This theoretical study not only reveals time and space dependence of ion motion in the PEO/LiTFSI electrolyte having negative transference number, but also provide guidance to experimentalists seeking to detect the direction of ion motion in these electrolytes. Read More
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Probing calcium solvation by XAS, MD and DFT calculations
The solvation shell structures of Ca2+ in aqueous and organic solutions are probed by calcium L-edge soft X-ray absorption spectroscopy (XAS) and DFT/MD simulations. Read More
