Chemical Simulations of Battery Materials

Shorter charging times, higher energy and power densities, and more efficient use of materials are just some of the key technological challenges. Chemical simulations for battery materials enable considerable efficiency improvements, e.g. by identifying optimal electrode materials or increasing ion mobility within the electrode.

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Atomistic Insights

Material Screening

The analysis of structural and volume changes as well as electronic properties of electrode materials provides information about the stability and potential performance of an electrode. Be it at changing ambient temperatures or during charge-discharge cycles: the whole screening process can be fully automated with the help of the Quantistry Lab.

Optimizing Electrode Materials

Ion Diffusion

In order to improve both the charge rate and performance of an electrode material, an in-depth understanding of diffusion processes at electrode interfaces and within the electrode material is essential. Our solution helps to easily identify promising material candidates with optimal diffusion paths.

Material Discovery

Defects and Dopings

Since structural defects and dopings can have a large impact on the properties of battery components, their identification and analysis is exceptionally relevant. Quantistry helps you to evaluate the potential effects on the performance of an electrode material in a highly efficient way.

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Experience The New Way To R&D. Schedule your free demo now and unleash the full potential of chemical simulations. From Quantum to AI.

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  • Choose solutions customized to your R&D needs
  • Drag & Drop, Click & Simulate

Constant OCVs

The consistency of the open circuit voltage (OCV) as the state of charge decreases is given particular attention in the context of battery development. It is a key indicator of whether a battery can deliver the same voltage regardless of whether it is 80, 50 or 30 percent charged, thus ensuring consistent vehicle performance.

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Optimized Intercalation Paths

In order to enable short charging cycles, electrode materials and additives are to be identified which favor the intercalation of lithium ions in the electrode surface and at the same time prevent plating (i.e. the accumulation of lithium atoms on the electrode surface). For this purpose, it is necessary to understand exactly how lithium ions diffuse into the cathode or the anode and how the energetically preferred intercalation can occur.

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Advantages of our Solution

  • Intuitive Web App

    Quantistry is made for all kind of experience levels. With only a few clicks you can optimize chemical reactions, design novel materials or predict their properties.

  • Browser-Based Solution

    All you need to access our cloud-based solution is an up-to-date web browser. There is no need for any kind of local installation, software updates or maintenance.

  • Pay-by-Use

    When you use our simulation platform, you only pay for the computing power you use, apart from a small annual fee. This makes your R&D highly cost-efficient.

  • Workflow Templates

    No need to reinvent the wheel: use existing use case-centric workflow templates or develop your own to work time efficiently.

  • Individual Compounds

    Upload your individual compounds and make them the subject of your analyses - under strictest security measures, of course.

  • Parallel Project Management

    Owing to cloud-based technology, you can run numerous projects and analyses simultaneously in the Quantistry Lab without risking delays.

Any Questions?

Jacek is happy to help!

[email protected] +49 (0)155 66 05 04 75