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Building Better Batteries: NanoeXa Uses Quantum Simulation Software to Deliver Advanced Lithium-Ion Battery Materials

NanoeXa, a designer and manufacturer of advanced Lithium-ion battery materials for a range of applications, is using its Quantum Simulation Software (QSS)—based on a quantum-simulated database of materials including structures and properties, and a simulation engine—rapidly to identify and then to deliver improved lithium-ion battery materials.

NanoeXa has licensed key materials technologies from Argonne National Lab (earlier post), and develops enhanced and more affordable battery materials using the QSS system. The company can reference design large-capacity battery cells in Japan, and produce commercial volume materials from its facility in Taiwan. The Quantum Simulation-based Battery Materials Database and Design Engine(NxQSBM) is also commercialized and available to selected customers and strategic development partners.

The design services focus on optimization of materials custom-designed for a specific application. The NanoeXa synthesis laboratory can then produce the selected candidate materials and perform coin-cell testing to verify and validate the simulation results. At the recent ARPA-E Energy Summit in Washington DC, Green Car Congress had a chance to talk with Dr. Deepak Srivastava, NanoeXa CTO. (NanoeXa did not apply for ARPA-E funding in the first round, but did for the second (earlier post) and has made the first cut to the finalist level.)

We believe that in this clean energy area—solar, fuel cells, batteries—the part in advancement and also efficiency is really coming from materials. So if we can design the material down at the quantum level and move it up to the system level, and do this design and optimization cycle on the computer, it’s like a technology accelerator.

—Dr. Deepak Srivastava, CTO, NanoeXa

MIT’s Materials Genome
One of the exhibits at the ARPA-E summit presented The Materials Genome from the Ceder Group at MIT. The Materials Genome consists of high-throughput computational investigation toward rapid discovery of new energy storage materials.
The group has developed a database of calculated properties for nearly 100,000 existing and proposed materials. Combining high-throughput ab-initio methods with data-mining algorithms allows the MIT team to direct its experimental efforts towards the synthesis and characterization of promising next-generation energy storage materials.

While the QSS approach does bear some similarities to the high-throughput combinatorial approaches used in biochemistry, Srivastava said, the QSS approach is more refined—coming from a basic understanding of the materials—and is faster and cheaper. In a sense, said Srivastava, what NanoeXa does is to design and optimize. QSS may yield four or five material composites, which NanoeXa then takes to the lab for experimental validation.

Database-driven simulation—which is already proving so useful on the powertrain and fuels side—will become increasingly important in identifying new material combinations, Srivastava suggested.

Five to ten years down the road, unless you do that [simulation], you limit yourself to your experimental knowledge. The advantage of our QSS database and design engine approach is that we link quantum simulated materials behavior to the system level charge-discharge performance. For the first time, it is possible to run the materials to system level design and optimization cycles on computers.

—Deepak Srivastava

NanoeXa provides materials for battery OEMs as well as design services. Initial customers include three battery manufacturing plants. NanoeXa is also developing strategic alliances with battery systems integrators.

Dr. Srivastava said that NanoeXa’s primary market now is large format cells for automotive applications, and the primary material with which it is working is a layer-to-layer two-phase NCM composite material based on the material licensed from Argonne. NanoeXa currently offers its NCM cathode material, manufactured in Taiwan, in two particle sizes (2µ and 9µ) to satisfy different battery system design requirements. The company will eventually seek DOE funds to support the buildout of a materials manufacturing capability in the US.

Dr. Srivastava also forsees the extension of the NanoeXa QSS system to applications in solar and fuel cell systems.



"The advantage of our QSS database and design engine approach is that we link quantum simulated materials behavior to the system level charge-discharge performance. "

MIT would do well to investigate real quantum effects found in nano-structured materials exposed to the vacuum. They might find an astonishing electrical property.

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