A new breakthrough battery—one that has significantly higher energy, lasts longer, and is cheaper and safer—will likely be impossible without a new material discovery. And a new material discovery could take years, if not decades, since trial and error has been the best available approach. But Lawrence Berkeley National Laboratory (Berkeley Lab) scientist Kristin Persson says she can take some of the guesswork out of the discovery process with her Electrolyte Genome.
Think of it as a Google-like database of molecules. A battery scientist looking for a new electrolyte would specify the desired parameters and properties, and the Electrolyte Genome would return a short list of promising candidate molecules, dramatically speeding up the discovery timeline.
“Electrolytes are a stumbling block for many battery technologies, whether the platform is designed for electric vehicles or a flow battery for grid applications,” Persson said. “What we can do is calculate the properties of a large number of molecules and give experimentalists a much better set of materials to work with than if they were to explore all possible combinations.”
The electrolyte is a chemical substance that carries electrical charge between the battery’s anode and cathode to charge and discharge the cell. It consists of a salt and solvent, possibly additives and, not by design, impurities. Persson’s Electrolyte Genome, launched more than two years ago, uses high-throughput computer screening to calculate the properties not only of these three components but also their interactions with each other.
“If we can come up with an electrolyte that has a higher electrochemical window for multivalent batteries, or with larger solubility for certain redox molecules, if we can solve either of these, you suddenly enable the whole industry,” Persson said. “It could be a game-changer.”
Faster, smarter, better
Besides being faster and more efficient in screening out bad candidates, the Electrolyte Genome offers two other significant advantages to battery scientists. The first is that it could generate novel ideas. “While there are some amazing organic chemists out there, this allows us to be agnostic in how we search for novel ideas instead of relying purely on chemical intuition,” Persson said. “We can be surprised by what we find by combining experience with new, non-traditional ideas.”
The second advantage of the Electrolyte Genome is that it can add to scientists’ fundamental understanding of chemical interactions.
“It adds explanations to why certain things work or don’t work,” Persson said. “Frequently we rely on trial and error. If something doesn’t work, we throw it away and go to the next thing, but we don’t understand why it didn’t work. Having an explanation becomes very useful—we can apply the principles we’ve learned to future guesses. So the process becomes knowledge-driven rather than trial and error.”
How it works – funnel method
The Electrolyte Genome uses the infrastructure of the Materials Project, a database of calculated properties of thousands of known materials, co-founded by Persson and Gerbrand Ceder of MIT. The researchers apply a funnel idea, doing a first screening of materials by applying a series of first principles calculations for properties that can be calculated quickly and robustly. This winnows down the candidate pool, on which they do a second screening for another property, and so on.
The concept was described in a recent essay in The Journal of Physical Chemistry Letters co-authored by Persson and her collaborators at Berkeley Lab and Argonne National Laboratory.
With a short list of candidate molecules, researchers can then perform more detailed computational evaluations, applying molecular dynamics simulations or other calculations as needed, for example to characterize the interactions of the different components.
The number of possible combinations is infinite since so many different salts can be combined with so many different solvents; plus impurities play a role. So Persson and her team do work closely with experimentalists to guide their research. “Because the space is so vast, we typically don’t throw the whole kitchen sink at it because it would take forever,” she said. “We tend to take some base molecule or some idea, then we explore all the variations on that idea. That’s the way to attack it.”
The methodology has been validated with known electrolytes. Using the supercomputers at the Department of Energy’s National Energy Research Scientific Computing Center (NERSC) at Berkeley Lab, the researchers can screen hundreds of molecules per day.
To date, more than 15,000 molecules for electrolytes—including 10,000 redox active molecules, hundreds of conductive network molecules, and salts, solvents, and more—have been calculated. Screening such quantities of molecules for suitable properties using traditional synthesis and testing techniques would take decades.
Early success stories
The Electrolyte Genome’s first major scientific finding—that magnesium electrolytes are very prone to forming ion pairs, which impacts several crucial aspects such as conductivity, charge transfer and stability of the electrolyte—was published in February in the Journal of the American Chemical Society.
They had another success screening molecules for redox capabilities for flow batteries for fellow Berkeley Lab scientist Brett Helms. “He basically gave us a chemical space of organogelator molecules and asked, ‘Can you tell me the best molecule if I want a voltage window that’s precisely here,’” Persson said. “We filtered down about a hundred candidates to one. It worked, and the molecule fit the intended purpose perfectly.”
The Electrolyte Genome is funded by the Joint Center for Energy Storage Research (JCESR), a Department of Energy multi-partner Energy Innovation Hub announced in 2012, led by Argonne National Laboratory and including Berkeley Lab. It is open source and will be made public by the end of JCESR’s five-year charter, at the latest, according to Persson.
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Lawrence Berkeley National Laboratory addresses the world’s most urgent scientific challenges by advancing sustainable energy, protecting human health, creating new materials, and revealing the origin and fate of the universe. Founded in 1931, Berkeley Lab’s scientific expertise has been recognized with 13 Nobel prizes. The University of California manages Berkeley Lab for the U.S. Department of Energy’s Office of Science. For more, visit www.lbl.gov.
DOE’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States, and is working to address some of the most pressing challenges of our time. For more information, please visit science.energy.gov.
Bateria mpya ya uvumbuzi - moja ambayo ina nishati ya juu sana, hudumu kwa muda mrefu, na ni ya bei nafuu na salama zaidi - labda haiwezekani bila ugunduzi mpya wa nyenzo. Ugunduzi wa nyenzo mpya unaweza kuchukua miaka, au hata miongo, kwa kuwa jaribio na kosa ndilo mbinu bora zaidi iliyopo. Mwanasayansi wa Lawrence Berkeley National Laboratory, Kristin Persson, anasema kwamba kuna uwezekano wa kugundua kwamba kuna tofauti kubwa kati ya chembe za urithi na chembe za urithi. Fikiria kama hifadhidata ya Google-kama ya molekuli. Mwanasayansi wa betri anayetafuta electrolyte mpya ataelezea vigezo na mali zinazohitajika, na Electrolyte Genome itarudi orodha fupi ya molekuli za mgombea, kuharakisha sana muda wa ugunduzi. "Electrolytes ni kizuizi kwa teknolojia nyingi za betri, ikiwa jukwaa limebuniwa kwa magari ya umeme au betri ya mtiririko kwa matumizi ya gridi", Persson alisema. "Kile tunaweza kufanya ni kuhesabu mali ya idadi kubwa ya molekuli na kutoa watafiti seti bora zaidi ya vifaa vya kufanya kazi na kuliko kama wangekuwa kuchunguza mchanganyiko wote unaowezekana. "" - Electrolyte ni kemikali ambayo hubeba malipo ya umeme kati ya anode ya betri na cathode ya kuchaji na kutolea kiini." Ina chumvi na kiyeyusho, labda viambatisho na, si kwa muundo, uchafu. "Mfano wa ""Genome ya Electrolyte"" ya Persson, iliyozinduliwa zaidi ya miaka miwili iliyopita, hutumia upimaji wa kompyuta wa high-throughput kuhesabu mali sio tu ya vipengele hivi vitatu lakini pia mwingiliano wao na kila mmoja." "Ikiwa tunaweza kuja na electrolyte ambayo ina dirisha la juu la electrochemical kwa betri za multivalent, au na mumunyifu mkubwa kwa molekuli fulani za redox, ikiwa tunaweza kutatua yoyote ya haya, kwa ghafla unaweza kuwezesha tasnia nzima, ""Person alisema." "Inaweza kuwa ""game-changer"" - haraka, smart, bora, pamoja na kuwa haraka na ufanisi zaidi katika screening nje wagombea mbaya, Electrolyte Genome inatoa faida nyingine mbili muhimu kwa wanasayansi betri." Ya kwanza ni kwamba inaweza kuzalisha mawazo mapya. "Wakati kuna baadhi ya wanasayansi wa kemia ya kikaboni ya ajabu huko nje, hii inaruhusu sisi kuwa agnostic katika jinsi sisi kutafuta mawazo mapya badala ya kutegemea tu juu ya intuition kemikali, "Person alisema. "Tunaweza kushangazwa na kile tunachokipata kwa kuchanganya uzoefu na mawazo mapya, yasiyo ya jadi. "" Faida ya pili ya Electrolyte Genome ni kwamba inaweza kuongeza kwa wanasayansi "" uelewa wa msingi wa mwingiliano wa kemikali. """ "Inaongeza maelezo kwa nini mambo fulani hufanya kazi au hayafanyi kazi", Persson alisema. Mara nyingi sisi hutegemea majaribio na makosa. Ikiwa kitu hakifanyi kazi, tunatupa mbali na kwenda kwa kitu kifuatacho, lakini hatuelewi ni kwa nini haikufanya kazi. Kuwa na ufafanuzi inakuwa muhimu sana - tunaweza kutumia kanuni tumezjifunza kwa dhana za baadaye. "Kama ilivyoelezwa hapo juu, ""Mfano wa Funnel"" ni mfumo wa msingi wa ""Manyuko ya Vifaa,"" ambayo ni hifadhidata ya mali za maelfu ya vifaa vinavyojulikana, iliyoanzishwa na Persson na Gerbrandt Ceder wa MIT." Watafiti hutumia wazo la funnel, kufanya uchunguzi wa kwanza wa vifaa kwa kutumia safu ya hesabu za kanuni za kwanza kwa mali ambazo zinaweza kuhesabiwa haraka na kwa nguvu. Hii winnows chini ya bodi ya wagombea, ambayo wao kufanya uchunguzi wa pili kwa ajili ya mali nyingine, na kadhalika. Maelezo ya utafiti huo yamechapishwa katika jarida la The Journal of Physical Chemistry Letters, na kuchapishwa na Persson na wenzake katika maabara ya Berkeley na Argonne. Kwa orodha fupi ya molekuli za mgombea, watafiti wanaweza kufanya tathmini za kompyuta za kina zaidi, kutumia simulation za nguvu za molekuli au hesabu nyingine kama inahitajika, kwa mfano, kuelezea mwingiliano wa vipengele tofauti. Idadi ya mchanganyiko inawezekana ni infinite tangu chumvi nyingi tofauti inaweza kuchanganywa na solvents nyingi tofauti; pamoja na uchafu kucheza jukumu. Persson na timu yake wanafanya kazi kwa karibu na watafiti wa majaribio ili kuongoza utafiti wao. "Kwa sababu nafasi ni kubwa sana, kwa kawaida hatutupi sinki nzima ya jikoni kwa sababu itachukua milele", alisema. <unk>Tunaelekea kuchukua baadhi ya molekuli ya msingi au baadhi ya wazo, kisha sisi kuchunguza tofauti zote juu ya wazo hilo. Hiyo ni njia ya kushambulia. Mbinu hiyo imethibitishwa na electrolytes inayojulikana. Kwa kutumia kompyuta za hali ya juu katika Kituo cha Sayansi cha Utafiti wa Nishati cha Taifa cha Idara ya Nishati (NERC) katika Maabara ya Berkeley, watafiti wanaweza kuchunguza mamia ya molekuli kwa siku. Hadi sasa, zaidi ya molekuli 15,000 kwa ajili ya electrolytes - ikiwa ni pamoja na 10,000 redox molekuli hai, mamia ya molekuli conductive mtandao, na chumvi, solvents, na zaidi - wamekuwa mahesabu. Kuchunguza kiasi hicho cha molekuli kwa ajili ya mali zinazofaa kwa kutumia mbinu za jadi za utengenezaji na upimaji kungechukua miongo kadhaa. "Kutoka kwa utafiti wa ""The Electrolyte Genome"" - kwamba electrolytes ya magnesiamu ni rahisi sana kuunda jozi za ioni, ambayo huathiri mambo kadhaa muhimu kama vile conductivity, uhamisho wa malipo na utulivu wa electrolyte - ilichapishwa Februari katika Jarida la Jamii ya Kemia ya Amerika." "Mchunguzi wa Berkeley aliamua kuwa ""kitu cha kuvutia"" cha kuunda betri za mtiririko wa umeme kwa kutumia molekuli za Redox, na kwa hivyo kuamua kuwa ni sahihi kwa ajili ya mtafiti wa Berkeley, Brett Helms." "Kimsingi alitupa nafasi ya kemikali ya molekuli organogelator na aliuliza, ""Je, unaweza kuniambia molekuli bora kama nataka dirisha voltage kwamba ni hasa hapa, "Persson alisema. <unk>Tulichuja karibu wagombea mia moja hadi mmoja. "Mchanganyiko wa ""Electrolyte Genome"" unafadhiliwa na Kituo cha Pamoja cha Utafiti wa Uhifadhi wa Nishati (JCSR), Idara ya Nishati ya Ushirikiano wa Nishati iliyotangazwa mnamo 2012, iliyoongozwa na Maabara ya Kitaifa ya Argonne na ikiwa ni pamoja na Maabara ya Berkeley." "Kama chanzo wazi, itakuwa kufanywa hadharani na mwisho wa mkataba wa miaka mitano wa JCESR, ""kwa muda mrefu zaidi,"" kulingana na Persson." Maabara ya Taifa ya Lawrence Berkeley inashughulikia changamoto za kisayansi za haraka zaidi ulimwenguni kwa kuendeleza nishati endelevu, kulinda afya ya binadamu, kuunda vifaa vipya, na kufunua asili na hatima ya ulimwengu. Tangu kuanzishwa kwake mwaka 1931, Berkeley Lab imekuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa ya kuwa na sifa. Chuo Kikuu cha California inasimamia Berkeley Lab kwa ajili ya Idara ya Marekani ya Nishati <unk> Ofisi ya Sayansi. Kwa maelezo zaidi, tembelea www.lbl.gov. Ofisi ya Sayansi ya DOE ni msaidizi mkubwa wa utafiti wa msingi katika sayansi ya fizikia nchini Marekani, na inafanya kazi kushughulikia baadhi ya changamoto muhimu zaidi za wakati wetu. Kwa habari zaidi, tafadhali tembelea science.energy.gov.