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
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Efficient Intermolecular Charge Transport in π-Stacked Pyridinium Dimers Using Cucurbit[8]uril Supramolecular Complexes
In this work, we observe highly efficient intermolecular charge transport between stacked pyridinium dimers inside a synthetic host (cucurbit[8]uril, CB[8]) using single molecule techniques. Read More
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George Crabtree wins 2022 Energy Systems Award
The prestigious award recognizes the importance of transforming energy systems from fossil fuels to carbon-free technologies. Physicist George Crabtree of the U.S. Department of Energy’s (DOE) Argonne National Laboratory has received the 2022 Energy Systems Award from the American Institute of Aeronautics and Astronautics ( … Read More
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Exploring the Synthesis of Alkali Metal Anti-perovskites
This work combines Density functional theory, quasi-harmonic approximation and experiments to explore the synthesizability of several marginally stable antiperovskites (APs) and overall, has obtained good agreement between experiments and computation. Read More
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Untapped Potential: The Need and Opportunity for High-Voltage Aqueous Redox Flow Batteries
Prior studies of the techno-economic design space for aqueous redox flow batteries (AqRFBs) have almost exclusively focused on cell potentials ≤1.5 V, due, at least in part, to the belief that battery operation at higher cell potentials in not feasible due to electrolyte decomposition. However, … Read More
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Intercalation of Ca into a Highly Defective Manganese Oxide at Room Temperature
Nanocrystals of layered MnOx containing a high concentration of atomic defects and lattice water are shown to have remarkable electrochemical activity towards Ca2+ , amounting to a capacity of ~130 mAh/g at room temperature. Multimodal characterization revealed the notable degree of intercalation by probing the … Read More
