Discovering the next generation of batteries with some help from AI
Designing the best molecular building blocks for battery components is like trying to create a recipe for a new kind of cake, when you have billions of potential ingredients. The challenge involves determining which ingredients work best together — or, more simply, produce an edible (or, in the case of batteries, a safe) product. But even with state-of-the-art supercomputers, scientists cannot precisely model the chemical characteristics of every molecule that could prove to be the basis of a next-generation battery material.
Instead, researchers at the U.S. Department of Energy’s (DOE) Argonne National Laboratory have turned to the power of machine learning and artificial intelligence to dramatically accelerate the process of battery discovery.
As described in two new papers, Argonne researchers first created a highly accurate database of roughly 133,000 small organic molecules that could form the basis of battery electrolytes. To do so, they used a computationally intensive model called G4MP2. This collection of molecules, however, represented only a small subset of 166 billion larger molecules that scientists wanted to probe for electrolyte candidates.
“If we are going to use a molecule for energy storage applications, we need to know properties like its stability, and we can use this machine learning to predict properties of bigger molecules more accurately.” — Argonne chemist Rajeev Assary
Because using G4MP2 to resolve each of the 166 billion molecules would have required an impossible amount of computing time and power, the research team used a machine learning algorithm to relate the precisely known structures from the smaller data set to much more coarsely modeled structures from the larger data set.
“When it comes to determining how these molecules work, there are big tradeoffs between accuracy and the time it takes to compute a result,” said Ian Foster, Argonne Data Science and Learning division director and author of one of the papers. ?“We believe that machine learning represents a way to get a molecular picture that is nearly as precise at a fraction of the computational cost.”
To provide a basis for the machine learning model, Foster and his colleagues used a less computationally taxing modeling framework based on density functional theory, a quantum mechanical modeling framework used to calculate electronic structure in large systems. Density functional theory provides a good approximation of molecular properties, but is less accurate than G4MP2.
Refining the algorithm to better ascertain information about the broader class of organic molecules involved comparing the atomic positions of the molecules computed with the highly accurate G4MP2 versus those analyzed using only density functional theory. By using G4MP2 as a gold standard, the researchers could train the density functional theory model to incorporate a correction factor, improving its accuracy while keeping computational costs down.
“The machine learning algorithm gives us a way to look at the relationship between the atoms in a large molecule and their neighbors, to see how they bond and interact, and look for similarities between those molecules and others we know quite well,” said Argonne computational scientist Logan Ward, an author of one of the studies. ?“This will help us to make predictions about the energies of these larger molecules or the differences between the low- and high-accuracy calculations.”
“This whole project is designed to give us the biggest picture possible of battery electrolyte candidates,” added Argonne chemist Rajeev Assary, an author of both studies. ?“If we are going to use a molecule for energy storage applications, we need to know properties like its stability, and we can use this machine learning to predict properties of bigger molecules more accurately.”
Learn more: Building a better battery with machine learning
The Latest Google Headlines on:
Next generation battery
The Latest Bing News on:
Next generation battery
- GM Already Working On Second Generation Of Ultium Batterieson November 25, 2020 at 11:07 am
The first vehicle with General Motors ‘ new Ultium batteries won’t enter production until late next year, but the automaker says it’s already hard at work developing the second-generation of the ...
- GM’s Upcoming EVs Will Now Have Up To 450 Miles Of Range, Next-Gen Ultium Batteries Already Being Testedon November 19, 2020 at 2:40 pm
GM also showcased Ultium battery packs which will be used in crossovers, trucks / SUVs and performance models.
- Amazon unveils next-gen Echo Frames, but stops selling the Echo Loop smart ringon November 19, 2020 at 1:19 pm
The updated Echo Frames will boast better sound and battery life, as well as new colors. At the same time, Amazon is ending production of the Alexa-enabled Echo Loop.
- Lime unveils next-gen scooter as it continues to inch toward profitabilityon November 19, 2020 at 11:02 am
Lime unveiled its fourth-generation electric scooter with a swappable battery and enhanced safety features. The company also announced it was “cash flow positive” in the third quarter of 2020 — a sign ...
- XBOX Series X Console Review- The Next Generation Of Gamingon November 18, 2020 at 1:51 pm
Ranked Industry Analyst Patrick Moorhead wanted to provide some commentary from this past week of his impressions of the Xbox Series X. He answers the big question, is the Xbox Series X worth it?
- AMD's PC CPU and GPU Chief Discusses Current and Next-Gen Productson November 15, 2020 at 11:22 pm
AMD’s (AMD) - Get Report new Zen 3 desktop CPUs and RDNA 2 gaming GPUs deliver major performance and power efficiency gains relative to prior-generation offerings. And from the looks of things, AMD's ...
- BMW readies production of its next electric vehicleon November 11, 2020 at 4:00 pm
BMW Group has announced its next-generation electric vehicle (EV), the ... charging technology and high-voltage battery. The vehicle will go into production at BMW Plant Dingolfing, Germany ...
- Azuri announces next generation PayGo Solar TVon November 4, 2020 at 12:01 am
has announced its latest generation of PayGo solar powered TV, the TV400. The product combines a solar power system with double the battery size of existing Azuri products with a new, highly ...
- Lenovo’s Next-Generation Laptop for the Modern Professionalon October 26, 2020 at 8:40 am
Raised in a fast-pace world, these modern professionals are no longer content to make do with under-performing technology or outdated devices. They want powerful and flexible work devices that enable ...
- Intel's next-generation 7nm chips delayed until 2022on July 24, 2020 at 8:04 am
This can give smartphones and laptops a longer battery life, and reduce energy consumption by data centres. Intel's current-generation chips are described as 10nm (nanometre) chips, and its next ...
The Latest Google Headlines on:
The Latest Bing News on:
- Black Friday 2020: The best deals still available at Amazon, Best Buy, Staples, Walmart and moreon November 29, 2020 at 4:19 pm
Time is running out! Grab a Tile tracker for $18, Google Nest Hub for $50 and Kindle Oasis for $175. Those deals and tons more are still available -- for now.
- Henderson’s Collin Royster joins ‘BattleBots’ team on TVon November 28, 2020 at 4:54 am
When a young Collin Royster first tuned into “BattleBots” two decades ago, he couldn't have known he would himself appear on the show years later.
- Graphite Miners News For The Month Of November 2020on November 27, 2020 at 5:50 am
Graphite prices - China graphite-195 flake spot prices were up very slightly in November. Graphite market news - Graphite market to observe exponential growth by 2020-2027.
- New Jersey doctors discover lithium battery lodged in 4-year-old's throaton November 25, 2020 at 8:13 pm
A mother in New Jersey is giving thanks for her daughter's health after doctors made a terrifying discovery on an x-ray.
- Central blotter: Traffic in motel room leads to discovery of drugs, arrest of womanon November 25, 2020 at 7:05 am
Sleeping at one of the pavilions at a park in the 1100 block of Southern Boulevard, a woman said she was awakened by her on-again, off-again boyfriend. Not a gentle rousing, the woman claims the ...
- Samsung Says Expert Ruined Batteries In Vape Explosion Suiton November 24, 2020 at 5:23 pm
A Samsung unit asked a Tennessee federal judge Tuesday to sanction a man who sued the company over an exploding battery, claiming his expert sawed open batteries that were going to be used in ...
- General Motors Sparkles in 48 Volt, IDTechEx Reportson November 24, 2020 at 6:23 am
It is in China that General Motors is leading the way in 48V hybrid cars and their next technology. This 48V mild hybridization of ...
- Resources Top 5: Gold and battery metals companies are ASX early riserson November 24, 2020 at 2:30 am
Gold and battery metals companies are the top ASX early risers in Tuesday trade, with Australian Vanadium, Talga Group, Kingston Resources, Prodigy Gold and Aldoro Resources the winners.
- American Battery Metals Corporation to Participate at Benchmark Company's 9th Annual Discovery 1x1 Investor Conferenceon November 20, 2020 at 6:19 pm
INCLINE VILLAGE, NV / / November 11, 2020 / American Battery Metals Corporation (OTCQB:ABML) (the 'Company'), an American-owned lithium-ion battery recycling technology and advanced extraction ...
- Land Rover recalls model year 2019-2020 Discovery vehicleson November 19, 2020 at 9:17 am
Land Rover will notify owners, and dealers will replace the ground stud free of charge. The recall is expected to begin January 8, 2021. Owners may contact Land Rover customer service at (800) ...