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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Promising Directions and the Tools to Get Us There
At the halfway point in our five-year charter, we have narrowed our research directions within the three promising energy storage concepts we are pursuing: multivalent intercalation, chemical transformation, non-aqueous redox flow. In converging these directions to proof-of-concept prototypes, we make extensive use of JCESR’s distinguishing tools. 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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Probing migration of magnesium cations in spinel oxides
Measurements of 25Mg variable temperature solid-state nuclear magnetic resonance (VT ss-NMR), and muon spin relaxation (μSR) in 3 spinel oxides reveal experimental magnesium hoping barriers as low as ∼0.6 eV, in agreement with independent density functional theory (DFT) predictions. Read More
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Designing Membranes for Aqueous Alkaline Flow Batteries from Polymers of Intrinsic Microporosity
The incorporation of amidoxime units along the rigid backbone of a polymer of intrinsic microporosity to make them aqueous-compatible (AquaPIMs) allows for exceptional conductivity and stability in harsh alkaline environments while blocking a variety of active materials. Read More
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Reversible Electrochemical Interface of Mg Metal and a Conventional Electrolyte Enabled by Intermediate Adsorption
A detailed description of the complex charge-transfer process at a Mg/electrolyte interface is provided where an additional adsorption process, during Mg plating, is confirmed to be a key step. Read More
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Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room Temperature Superionic Solid-State Electrolytes
Our work reveals facile [PX4]3- anion rotation in superionic Na11Sn2PS12 and Na11Sn2PSe12, and greatly hindered [SbS4]3- rotational dynamics in their less conductive analogue, Na11Sn2SbS12. Along with introducing dynamic frustration in the energy landscape, the fluctuation caused by [PX4]3- anion rotation is firmly proved to couple … Read More
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The Effect of Added Salt on the Size of Polymer Chains in Electrolytic Mixtures
The effect of salt concentration on the molecular conformation of a polymer was determined by small angle neutron scattering. Read More
