Mastering Battery Design: Modeling to Electric Vehicles

Kerim Genc, Soren Smidstrup

Mar 15, 2023 / 6 min read

Batteries big and small are all around us, from the compact batteries in our smartphones, laptops, and electric toothbrushes to the larger-scale batteries that power the newest electric vehicles (EVs) on the road and the massive batteries used in renewable and grid energy. Put simply, we couldn’t live the lives of convenience we know today without batteries.

However, most of the batteries we are familiar with are composed of lithium (known as lithium-ion batteries). While we can’t discount the many advances that the humble lithium-ion battery has quite literally powered for decades since their invention in 1985, new materials and battery designs are needed to meet evolving standards for both sustainability and performance.

That’s where battery materials modeling comes into play to help battery designers explore new materials and optimize performance by co-designing the structure and chemistry of new batteries, ultimately shortening development time and cost. Read on to learn how battery technology is advancing in today’s GreenTech revolution, the benefits of battery modeling, and how Synopsys helps customers model new battery types using modeling software Synopsys Simpleware and Synopsys QuantumATK solutions.

How Batteries Have Evolved

Batteries started out very simple, relying on a mostly chemical process. The kinds of materials that could be used were quite limited; all that was needed was an anode, cathode, and some kind of liquid. In fact, the first simple battery was created by Alessandro Volta using pairs of copper and zinc discs that were stacked and divided by a layer of cloth soaked in brine.

We’ve come a long way since that first rudimentary battery, with lithium-ion batteries dominating the current lion’s share of the battery market due to their rechargeability and overall cheap cost that allows them to be used in everyday consumer goods. These batteries can power high-performing CPUs while they sit in the pocket of consumers everywhere without generating too much heat as well as power cars without starting a fire. But anytime there is that much power packed into a small device, there’s always concern for combustion, which makes safety a concern.

The largest problem with lithium-ion batteries, however, is the fact that they aren’t the most environmentally friendly themselves (even though they are powering otherwise sustainable solutions such as EVs). In some cases, they rely on rare-earth metals that are expensive to extract and often controlled by foreign powers such as by Russia, Afghanistan, and China. Cue the hunt across the periodic table of elements for the holy grail of new battery technology and materials that will be sustainable, safer, cost-effective, and deliver optimized performance.

Battery Materials Chart | Synopsys

Whereas 10 years ago, it was all about what metals would deliver the most power for EVs, today’s search is more about scalable battery technology. Battery designers are now seeking unconventional ways to develop next-generation batteries using modeling software.

The Many Advantages of Battery Modeling

In earlier iterations of chemical batteries, there were only so many combinations of materials that could be explored. In the present day, the playing field for battery materials is much larger and more complex. For instance, with solid-state batteries (a kind of battery that may very well take over one day for lithium-ion batteries) there are almost infinite combinations of materials you could use. Solid-state batteries hold so much promise because they are non-flammable, have a higher energy density and therefore faster charging time, require fewer raw materials, and allow for more charging cycles before degradation starts to happen. However, there are still challenges designers need to account for, including the suppression of dendrites which can lead to safety issues, lower mechanical stability during cycling, and electrical resistance.

Modeling with battery design software helps select the most promising materials for solid-state batteries to help combat some of the above challenges out of the millions of combinations available.

Battery Materials Simulation | Synopsys

Modeling helps save millions of dollars in experiments because designers use software to winnow down the countless potential material combinations to the ones that will work from a theoretical point of view. Additionally, no matter how good the theory behind a battery is, sometimes it doesn’t operate how the designer believed it would work in the real world. There are a lot of physics going on inside the battery and simulations can help battery designers troubleshoot. For instance, replacing a material in the battery might lead to the unit developing too much heat and becoming explosive. Simulations allow designers to test a thesis quite easily and inexpensively while making adjustments as necessary.

This is becoming more important in the private sector because companies can no longer rely only on the research conducted at universities to find new battery solutions. Modeling software helps battery designers focus on important criteria for their market and use accelerated, virtual experimentation that makes the process much more cost and time-effective.

Synopsys Simpleware™ and QuantumATK Battery Modeling Solutions

Synopsys is one of the leading providers of battery modeling software and is one of the only companies to have fundamental physics simulation tools in our portfolio. In comparison, our competitors often rely on calibrations from real-world experiments, but are not able to help customers who want to explore a space where there are no experiments to map to.

One of our main modeling software offerings is the Synopsys Simpleware™ platform, which enables users to quickly generate models from 3D image data to evaluate different kinds of energy materials. This easy-to-use software contains image processing and measurement tools and allows users to export watertight meshes for 3D printing and FE/CFD simulation purposes. Ultimately, Simpleware software can be used to characterize the form and function of energy materials and makes the development of fuel cells and batteries more accurate and takes less time.

Battery Modeling | Synopsys

In image-based modeling, the main bottleneck that users run into is called segmentation, where users need to manually label the voxels (3D pixels) in the image data and categorize them as different materials. Picture someone going slice by slice and painting the different parts. The Synopsys Simpleware group can now leverage AI-enabled technology to fully automate the segmentation process and deploy optimized solutions that allow customers to scale their image-based workflows to production levels.

Imperial College and University College London used Simpleware software to improve the lifetime and degradation of solid oxide fuel cells. Researchers studied batteries at the nano and micro-level in relation to thermal, electrochemical, and stress factors and used Synopsys software to process image data and export meshes for simulation. This allowed researchers to study the lifetime and degradation of fuel cells at different scales, characterizing principal stresses across phases and interfaces.

Another useful modeling software Synopsys QuantumATK atomistic simulation software, which is used to design new battery materials for cathodes and anodes, liquid and solid electrolytes, additives, and solid electrolyte interphases (SEI) for denser and safer batteries for the automotive industry and other industrial applications. QuantumATK software can be used to find the next materials that will be used in alternative battery technologies, including solid-state batteries, solid/polymer electrolytes, alternatives to Li-ion (Na, Mg, etc.), Li-S batteries, Li-metal batteries, and Li-air batteries.

What’s Next in Battery Design

While lithium has empowered the current technology revolution, researchers are now looking to the entire periodic table of elements to find different combinations that are safer, renewable, potentially more powerful, and more cost effective.

The number of potential combinations is in the trillions, but researchers have only thoroughly explored around 10 combinations that are being used in the current IT revolution. Simulation is the only way forward to explore these trillions of combinations to find what will power future technological advancements.

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