Materials Project and Electrolyte Genome

By providing materials researchers with the atomic and molecular level information they need to design more effectively, the Materials Project and Electrolyte Genome accelerate the discovery process in battery electrodes and in materials research. These tools will be extended in JCESR’s second five years to include and understand defects and disorder in crystalline materials and complex hierarchical structures in organic molecules.

The Materials Project was created by researchers from Berkeley Lab and MIT and was launched in 2011. These same researchers became part of JCESR at its creation in 2012. The basis of this computer modeling tool is a database consisting of nearly 100,000 calculated materials and their properties. By providing materials researchers with the information they need to design more effectively, the Materials Project aims to accelerate the discovery process in battery electrodes and in materials research.

The Electrolyte Genome is a new direction launched by JCESR to apply simulation techniques to liquid organic electrolytes, the lifeblood of any battery. It is a database with more than 26,000 molecules that can be used to calculate key electrolyte properties for beyond-lithium-ion batteries. Some of these properties are oxidation-reduction potential, solubility, and stability against undesirable side reactions that take place over many charge-discharge cycles. JCESR researchers successfully demonstrated the high discovery potential of the Electrolyte Genome in a run with 1,400 molecules in a search for candidate electrolytes that would work in a beyond-lithium-ion battery for the grid application.

Electrolytes are a stumbling block for many battery technologies, whether the platform is designed for electric vehicles or a flow battery for grid applications. The Electrolyte Genome and Materials Project calculate the properties of a large number of molecules and solids to give experimentalists a much better set of materials to work with than they can find by experiment alone.

Latest Updates

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  • 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