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    The future of motorcycles could be hydrogen

    MIT’s Electric Vehicle Team, which has a long record of building and racing innovative electric vehicles, including cars and motorcycles, in international professional-level competitions, is trying something very different this year: The team is building a hydrogen-powered electric motorcycle, using a fuel cell system, as a testbed for new hydrogen-based transportation.

    The motorcycle successfully underwent its first full test-track demonstration in October. It is designed as an open-source platform that should make it possible to swap out and test a variety of different components, and for others to try their own versions based on plans the team is making freely available online.

    Aditya Mehrotra, who is spearheading the project, is a graduate student working with mechanical engineering professor Alex Slocum, the Walter M. May  and A. Hazel May Chair in Emerging Technologies. Mehrotra was studying energy systems and happened to also really like motorcycles, he says, “so we came up with the idea of a hydrogen-powered bike. We did an evaluation study, and we thought that this could actually work. We [decided to] try to build it.”

    Team members say that while battery-powered cars are a boon for the environment, they still face limitations in range and have issues associated with the mining of lithium and resulting emissions. So, the team was interested in exploring hydrogen-powered vehicles as a clean alternative, allowing for vehicles that could be quickly refilled just like gasoline-powered vehicles.

    Unlike past projects by the team, which has been part of MIT since 2005, this vehicle will not be entering races or competitions but will be presented at a variety of conferences. The team, consisting of about a dozen students, has been working on building the prototype since January 2023. In October they presented the bike at the Hydrogen Americas Summit, and in May they will travel to the Netherlands to present it at the World Hydrogen Summit. In addition to the two hydrogen summits, the team plans to show its bike at the Consumer Electronics Show in Las Vegas this month.

    “We’re hoping to use this project as a chance to start conversations around ‘small hydrogen’ systems that could increase demand, which could lead to the development of more infrastructure,” Mehrotra says. “We hope the project can help find new and creative applications for hydrogen.” In addition to these demonstrations and the online information the team will provide, he adds, they are also working toward publishing papers in academic journals describing their project and lessons learned from it, in hopes of making “an impact on the energy industry.”

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    For the love of speed: Building a hydrogen-powered motorcycle

    The motorcycle took shape over the course of the year piece by piece. “We got a couple of industry sponsors to donate components like the fuel cell and a lot of the major components of the system,” he says. They also received support from the MIT Energy Initiative, the departments of Mechanical Engineering and Electrical Engineering and Computer Science, and the MIT Edgerton Center.

    Initial tests were conducted on a dynamometer, a kind of instrumented treadmill Mehrotra describes as “basically a mock road.” The vehicle used battery power during its development, until the fuel cell, provided by South Korean company Doosan, could be delivered and installed. The space the group has used to design and build the prototype, the home of the Electric Vehicle Team, is in MIT’s Building N51 and is well set up to do detailed testing of each of the bike’s components as it is developed and integrated.

    Elizabeth Brennan, a senior in mechanical engineering, says she joined the team in January 2023 because she wanted to gain more electrical engineering experience, “and I really fell in love with it.” She says group members “really care and are very excited to be here and work on this bike and believe in the project.”

    Brennan, who is the team’s safety lead, has been learning about the safe handling methods required for the bike’s hydrogen fuel, including the special tanks and connectors needed. The team initially used a commercially available electric motor for the prototype but is now working on an improved version, designed from scratch, she says, “which gives us a lot more flexibility.”

    As part of the project, team members are developing a kind of textbook describing what they did and how they carried out each step in the process of designing and fabricating this hydrogen electric fuel-cell bike. No such motorcycle yet exists as a commercial product, though a few prototypes have been built.

    That kind of guidebook to the process “just doesn’t exist,” Brennan says. She adds that “a lot of the technology development for hydrogen is either done in simulation or is still in the prototype stages, because developing it is expensive, and it’s difficult to test these kinds of systems.” One of the team’s goals for the project is to make everything available as an open-source design, and “we want to provide this bike as a platform for researchers and for education, where researchers can test ideas in both space- and funding-constrained environments.”

    Unlike a design built as a commercial product, Mehrotra says, “our vehicle is fully designed for research, so you can swap components in and out, and get real hardware data on how good your designs are.” That can help people work on implementing their new design ideas and help push the industry forward, he says.

    The few prototypes developed previously by some companies were inefficient and expensive, he says. “So far as we know, we are the first fully open-source, rigorously documented, tested and released-as-a-platform, [fuel cell] motorcycle in the world. No one else has made a motorcycle and tested it to the level that we have, and documented to the point that someone might actually be able to take this and scale it in the future, or use it in research.”

    He adds that “at the moment, this vehicle is affordable for research, but it’s not affordable yet for commercial production because the fuel cell is a very big, expensive component.” Doosan Fuel Cell, which provided the fuel cell for the prototype bike, produces relatively small and lightweight fuel cells mostly for use in drones. The company also produces hydrogen storage and delivery systems.

    The project will continue to evolve, says team member Annika Marschner, a sophomore in mechanical engineering. “It’s sort of an ongoing thing, and as we develop it and make changes, make it a stronger, better bike, it will just continue to grow over the years, hopefully,” she says.

    While the Electric Vehicle Team has until now focused on battery-powered vehicles, Marschner says, “Right now we’re looking at hydrogen because it seems like something that’s been less explored than other technologies for making sustainable transportation. So, it seemed like an exciting thing for us to offer our time and effort to.”

    Making it all work has been a long process. The team is using a frame from a 1999 motorcycle, with many custom-made parts added to support the electric motor, the hydrogen tank, the fuel cell, and the drive train. “Making everything fit in the frame of the bike is definitely something we’ve had to think about a lot because there’s such limited space there. So, it required trying to figure out how to mount things in clever ways so that there are not conflicts,” she says.

    Marschner says, “A lot of people don’t really imagine hydrogen energy being something that’s out there being used on the roads, but the technology does exist.” She points out that Toyota and Hyundai have hydrogen-fueled vehicles on the market, and that some hydrogen fuel stations exist, mostly in California, Japan, and some European countries. But getting access to hydrogen, “for your average consumer on the East Coast, is a huge, huge challenge. Infrastructure is definitely the biggest challenge right now to hydrogen vehicles,” she says.

    She sees a bright future for hydrogen as a clean fuel to replace fossil fuels over time. “I think it has a huge amount of potential,” she says. “I think one of the biggest challenges with moving hydrogen energy forward is getting these demonstration projects actually developed and showing that these things can work and that they can work well. So, we’re really excited to bring it along further.” More

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    Fast-tracking fusion energy’s arrival with AI and accessibility

    As the impacts of climate change continue to grow, so does interest in fusion’s potential as a clean energy source. While fusion reactions have been studied in laboratories since the 1930s, there are still many critical questions scientists must answer to make fusion power a reality, and time is of the essence. As part of their strategy to accelerate fusion energy’s arrival and reach carbon neutrality by 2050, the U.S. Department of Energy (DoE) has announced new funding for a project led by researchers at MIT’s Plasma Science and Fusion Center (PSFC) and four collaborating institutions.

    Cristina Rea, a research scientist and group leader at the PSFC, will serve as the primary investigator for the newly funded three-year collaboration to pilot the integration of fusion data into a system that can be read by AI-powered tools. The PSFC, together with scientists from the College of William and Mary, the University of Wisconsin at Madison, Auburn University, and the nonprofit HDF Group, plan to create a holistic fusion data platform, the elements of which could offer unprecedented access for researchers, especially underrepresented students. The project aims to encourage diverse participation in fusion and data science, both in academia and the workforce, through outreach programs led by the group’s co-investigators, of whom four out of five are women. 

    The DoE’s award, part of a $29 million funding package for seven projects across 19 institutions, will support the group’s efforts to distribute data produced by fusion devices like the PSFC’s Alcator C-Mod, a donut-shaped “tokamak” that utilized powerful magnets to control and confine fusion reactions. Alcator C-Mod operated from 1991 to 2016 and its data are still being studied, thanks in part to the PSFC’s commitment to the free exchange of knowledge.

    Currently, there are nearly 50 public experimental magnetic confinement-type fusion devices; however, both historical and current data from these devices can be difficult to access. Some fusion databases require signing user agreements, and not all data are catalogued and organized the same way. Moreover, it can be difficult to leverage machine learning, a class of AI tools, for data analysis and to enable scientific discovery without time-consuming data reorganization. The result is fewer scientists working on fusion, greater barriers to discovery, and a bottleneck in harnessing AI to accelerate progress.

    The project’s proposed data platform addresses technical barriers by being FAIR — Findable, Interoperable, Accessible, Reusable — and by adhering to UNESCO’s Open Science (OS) recommendations to improve the transparency and inclusivity of science; all of the researchers’ deliverables will adhere to FAIR and OS principles, as required by the DoE. The platform’s databases will be built using MDSplusML, an upgraded version of the MDSplus open-source software developed by PSFC researchers in the 1980s to catalogue the results of Alcator C-Mod’s experiments. Today, nearly 40 fusion research institutes use MDSplus to store and provide external access to their fusion data. The release of MDSplusML aims to continue that legacy of open collaboration.

    The researchers intend to address barriers to participation for women and disadvantaged groups not only by improving general access to fusion data, but also through a subsidized summer school that will focus on topics at the intersection of fusion and machine learning, which will be held at William and Mary for the next three years.

    Of the importance of their research, Rea says, “This project is about responding to the fusion community’s needs and setting ourselves up for success. Scientific advancements in fusion are enabled via multidisciplinary collaboration and cross-pollination, so accessibility is absolutely essential. I think we all understand now that diverse communities have more diverse ideas, and they allow faster problem-solving.”

    The collaboration’s work also aligns with vital areas of research identified in the International Atomic Energy Agency’s “AI for Fusion” Coordinated Research Project (CRP). Rea was selected as the technical coordinator for the IAEA’s CRP emphasizing community engagement and knowledge access to accelerate fusion research and development. In a letter of support written for the group’s proposed project, the IAEA stated that, “the work [the researchers] will carry out […] will be beneficial not only to our CRP but also to the international fusion community in large.”

    PSFC Director and Hitachi America Professor of Engineering Dennis Whyte adds, “I am thrilled to see PSFC and our collaborators be at the forefront of applying new AI tools while simultaneously encouraging and enabling extraction of critical data from our experiments.”

    “Having the opportunity to lead such an important project is extremely meaningful, and I feel a responsibility to show that women are leaders in STEM,” says Rea. “We have an incredible team, strongly motivated to improve our fusion ecosystem and to contribute to making fusion energy a reality.” More

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    A new dataset of Arctic images will spur artificial intelligence research

    As the U.S. Coast Guard (USCG) icebreaker Healy takes part in a voyage across the North Pole this summer, it is capturing images of the Arctic to further the study of this rapidly changing region. Lincoln Laboratory researchers installed a camera system aboard the Healy while at port in Seattle before it embarked on a three-month science mission on July 11. The resulting dataset, which will be one of the first of its kind, will be used to develop artificial intelligence tools that can analyze Arctic imagery.

    “This dataset not only can help mariners navigate more safely and operate more efficiently, but also help protect our nation by providing critical maritime domain awareness and an improved understanding of how AI analysis can be brought to bear in this challenging and unique environment,” says Jo Kurucar, a researcher in Lincoln Laboratory’s AI Software Architectures and Algorithms Group, which led this project.

    As the planet warms and sea ice melts, Arctic passages are opening up to more traffic, both to military vessels and ships conducting illegal fishing. These movements may pose national security challenges to the United States. The opening Arctic also leaves questions about how its climate, wildlife, and geography are changing.

    Today, very few imagery datasets of the Arctic exist to study these changes. Overhead images from satellites or aircraft can only provide limited information about the environment. An outward-looking camera attached to a ship can capture more details of the setting and different angles of objects, such as other ships, in the scene. These types of images can then be used to train AI computer-vision tools, which can help the USCG plan naval missions and automate analysis. According to Kurucar, USCG assets in the Arctic are spread thin and can benefit greatly from AI tools, which can act as a force multiplier.

    The Healy is the USCG’s largest and most technologically advanced icebreaker. Given its current mission, it was a fitting candidate to be equipped with a new sensor to gather this dataset. The laboratory research team collaborated with the USCG Research and Development Center to determine the sensor requirements. Together, they developed the Cold Region Imaging and Surveillance Platform (CRISP).

    “Lincoln Laboratory has an excellent relationship with the Coast Guard, especially with the Research and Development Center. Over a decade, we’ve established ties that enabled the deployment of the CRISP system,” says Amna Greaves, the CRISP project lead and an assistant leader in the AI Software Architectures and Algorithms Group. “We have strong ties not only because of the USCG veterans working at the laboratory and in our group, but also because our technology missions are complementary. Today it was deploying infrared sensing in the Arctic; tomorrow it could be operating quadruped robot dogs on a fast-response cutter.”

    The CRISP system comprises a long-wave infrared camera, manufactured by Teledyne FLIR (for forward-looking infrared), that is designed for harsh maritime environments. The camera can stabilize itself during rough seas and image in complete darkness, fog, and glare. It is paired with a GPS-enabled time-synchronized clock and a network video recorder to record both video and still imagery along with GPS-positional data.  

    The camera is mounted at the front of the ship’s fly bridge, and the electronics are housed in a ruggedized rack on the bridge. The system can be operated manually from the bridge or be placed into an autonomous surveillance mode, in which it slowly pans back and forth, recording 15 minutes of video every three hours and a still image once every 15 seconds.

    “The installation of the equipment was a unique and fun experience. As with any good project, our expectations going into the install did not meet reality,” says Michael Emily, the project’s IT systems administrator who traveled to Seattle for the install. Working with the ship’s crew, the laboratory team had to quickly adjust their route for running cables from the camera to the observation station after they discovered that the expected access points weren’t in fact accessible. “We had 100-foot cables made for this project just in case of this type of scenario, which was a good thing because we only had a few inches to spare,” Emily says.

    The CRISP project team plans to publicly release the dataset, anticipated to be about 4 terabytes in size, once the USCG science mission concludes in the fall.

    The goal in releasing the dataset is to enable the wider research community to develop better tools for those operating in the Arctic, especially as this region becomes more navigable. “Collecting and publishing the data allows for faster and greater progress than what we could accomplish on our own,” Kurucar adds. “It also enables the laboratory to engage in more advanced AI applications while others make more incremental advances using the dataset.”

    On top of providing the dataset, the laboratory team plans to provide a baseline object-detection model, from which others can make progress on their own models. More advanced AI applications planned for development are classifiers for specific objects in the scene and the ability to identify and track objects across images.

    Beyond assisting with USCG missions, this project could create an influential dataset for researchers looking to apply AI to data from the Arctic to help combat climate change, says Paul Metzger, who leads the AI Software Architectures and Algorithms Group.

    Metzger adds that the group was honored to be a part of this project and is excited to see the advances that come from applying AI to novel challenges facing the United States: “I’m extremely proud of how our group applies AI to the highest-priority challenges in our nation, from predicting outbreaks of Covid-19 and assisting the U.S. European Command in their support of Ukraine to now employing AI in the Arctic for maritime awareness.”

    Once the dataset is available, it will be free to download on the Lincoln Laboratory dataset website. More

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    Addressing food insecurity in arid regions with an open-source evaporative cooling chamber design

    Anyone who has ever perspired on a hot summer day understands the principle — and critical value — of evaporative cooling. Our bodies produce droplets of sweat when we overheat, and with a dry breeze or nearby fan those droplets will evaporate, absorbing heat in the process creating a welcome cool feeling.

    That same scientific principle, known as evaporative cooling, can be a game-changer for preserving fruits and vegetables grown on smallholder farms, where the wilting dry heat can quickly degrade freshly harvested produce. If those just-picked red peppers and leafy greens are not consumed in short order, or quickly transferred to cold — or at least cool — storage, much of it can go to waste.

    Now, MIT Professor Leon Glicksman of the Building Technology Program within the Department of Architecture, and Research Engineer Eric Verploegen of MIT D-Lab have released their open-source design for a forced-air evaporative cooling chamber that can be built in a used shipping container and powered by either grid electricity or built-in solar panels. With a capacity of 168 produce crates, the chamber offers great promise for smallholder farmers in hot, dry climates who need an affordable method for quickly bringing down the temperature of freshly harvested fruit and vegetables to ensure they stay fresh.

    “Delicate fruits and vegetables are most vulnerable to spoilage if they are picked during the day,” says Verploegen, a longtime proponent of using evaporative cooling to reduce post-harvest waste. “And if refrigerated cold rooms aren’t feasible or affordable,” he continues, “evaporative cooling can make a big difference for farmers and the communities they feed.”

    Verploegen has made evaporative cooling the focus of his work since 2016, initially focusing on small-scale evaporative cooling “Zeer” pots, typically with a capacity between 10 and 100 liters and great for household use, as well as larger double-brick-walled chambers known as zero-energy cooling chambers or ZECCs, which can store between six and 16 vegetable crates at a time. These designs rely on passive airflow. The newly released design for the forced-air evaporative cooling chamber is differentiated from these two more modest designs by the active airflow system, as well as by significantly larger capacity.

    In 2019, Verploegen turned his attention to the idea of building a larger evaporative cooling room and joined forces with Glicksman to explore using forced, instead of passive, airflow to cool fruit and vegetables. After studying existing cold storage options and conducting user research with farmers in Kenya, they came up with the idea to use active evaporative cooling with a used shipping container as the structure of the chamber. As the Covid-19 pandemic was ramping up in 2020, they procured a used 10-foot shipping container, installed it in the courtyard area outside D-Lab near Village Street, and went to work on a prototype of the forced-air evaporative cooling chamber.

    Here’s how it works: Industrial fans draw hot, dry air into the chamber, which is passed through a porous wet pad. The resulting cool and humid air is then forced through the crates of fruits and vegetables stored inside the chamber. The air is then directed through the raised floor and to a channel between the insulation and the exterior container wall, where it flows to the exhaust holes near the top of the side walls.

    Leon Glicksman, a professor of building technology and mechanical engineering, drew on his previous research in natural ventilation and airflow in buildings to come up with the vertical forced-air design pattern for the chamber. “The key to the design is the close control of the airflow strength, and its direction,” he says. “The strength of the airflow passing directly through the crates of fruits and vegetables, and the airflow pathway itself, are what makes this system work so well. The design promotes rapid cooling of a harvest taken directly from the field.”

    In addition to the novel and effective airflow system, the forced-air evaporative cooling chamber represents so much of what D-Lab is known for in its work in low-resourced and off-grid communities: developing low-cost and low-carbon-footprint technologies with partners. Evaporative cooling is no different. Whether connected to the electrical grid or run from solar panels, the forced-air chamber consumes one-quarter the power of refrigerated cold rooms. And, as the chamber is designed to be built in a used shipping container — ubiquitous the world over — the project is a great example of up-cycling.

    Piloting the design

    As with earlier investigations, Verploegen, Glicksman, and their colleagues have worked closely with farmers and community members. For the forced-air system, the team engaged with community partners who are living the need for better cooling and storage conditions for their produce in the climate conditions where evaporative cooling works best. Two partners, one in Kenya and one in India, each built a pilot chamber, testing and informing the process alongside the work being done at MIT.

    In Kenya, where smallholder farms produce 63 percent of total food consumed and over 50 percent of smallholder produce is lost post-harvest, they worked with Solar Freeze, a cold storage company located in in Kibwezi, Kenya. Solar Freeze, whose founder Dysmus Kisilu was a 2019 MIT D-Lab Scale-Ups Fellow, built an off-grid forced-air evaporative cooling chamber at a produce market between Nairobi and Mombasa at a cost of $15,000, powered by solar photovoltaic panels. “The chamber is offering a safety net against huge post-harvest losses previously experienced by local smallholder farmers,” comments Peter Mumo, an entrepreneur and local politician who oversaw the construction of the Solar Freeze chamber in Makuni County, Kenya.

    As much as 30 percent of fruits and vegetables produced in India are wasted each year due to insufficient cold storage capacity, lack of cold storage close to farms, poor transportation infrastructure, and other gaps in the cold chain. Although the climate varies across the subcontinent, the hot desert climate there, such as in Bhuj where the Hunnarshala Foundation is headquartered, is perfect for evaporative cooling. Hunnarshala signed on to build an on-grid system for $8,100, which they located at an organic farm near Bhuj. “We have really encouraging results,” says Mahavir Acharya, executive director of Hunnarshala Foundation. “In peak summer, when the temperature is 42 [Celsius] we are able to get to 26 degrees [Celsius] inside and 95 percent humidity, which is really good conditions for vegetables to remain fresh for three, four, five, six days. In winter we tested [and saw temperatures reduced from] 35 degrees to 24 degrees [Celsius], and for seven days the quality was quite good.”

    Getting the word out

    With the concept validated and pilots well established, the next step is spreading the word.

    “We’re continuing to test and optimize the system, both in Kenya and India, as well as our test chambers here at MIT,” says Verploegen. “We will continue piloting with users and deploying with farmers and vendors, gathering data on the thermal performance, the shelf life of fruits and vegetables in the chamber, and how using the technology impacts the users. And, we’re also looking to engage with cold storage providers who might want to build this or others in the horticulture value chain such as farmer cooperatives, individual farmers, and local governments.”

    To reach the widest number of potential users, Verploegen and the team chose not to pursue a patent and instead set up a website to disseminate the open-source design with detailed guidance on how to build a forced-air evaporative cooling chamber. In addition to the extensive printed documentation, well-illustrated with detailed CAD drawings and video, the team has created instructional videos.

    As co-principal investigator in the early stages of the project, MIT professor of mechanical engineering Dan Frey contributed to the market research phase of the project and the initial conception of chamber design. “These forced-air evaporative cooling chambers have great potential, and the open-source approach is an excellent choice for this project,” says Frey. “The design’s release is a significant milestone on the path to positive impacts.”

    The forced-air evaporative cooling chamber research and design have been supported by the Abdul Latif Jameel Water and Food Systems Lab through an India Grant, Seed Grant, and a Solutions Grant. More

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    Designing zeolites, porous materials made to trap molecules

    Zeolites are a class of minerals used in everything from industrial catalysts and chemical filters to laundry detergents and cat litter. They are mostly composed of silicon and aluminum — two abundant, inexpensive elements — plus oxygen; they have a crystalline structure; and most significantly, they are porous. Among the regularly repeating atomic patterns in them are tiny interconnected openings, or pores, that can trap molecules that just fit inside them, allow smaller ones to pass through, or block larger ones from entering. A zeolite can remove unwanted molecules from gases and liquids, or trap them temporarily and then release them, or hold them while they undergo rapid chemical reactions.

    Some zeolites occur naturally, but they take unpredictable forms and have variable-sized pores. “People synthesize artificial versions to ensure absolute purity and consistency,” says Rafael Gómez-Bombarelli, the Jeffrey Cheah Career Development Chair in Engineering in the Department of Materials Science and Engineering (DMSE). And they work hard to influence the size of the internal pores in hopes of matching the molecule or other particle they’re looking to capture.

    The basic recipe for making zeolites sounds simple. Mix together the raw ingredients — basically, silicon dioxide and aluminum oxide — and put them in a reactor for a few days at a high temperature and pressure. Depending on the ratio between the ingredients and the temperature, pressure, and timing, as the initial gel slowly solidifies into crystalline form, different zeolites emerge.

    But there’s one special ingredient to add “to help the system go where you want it to go,” says Gómez-Bombarelli. “It’s a molecule that serves as a template so that the zeolite you want will crystallize around it and create pores of the desired size and shape.”

    The so-called templating molecule binds to the material before it solidifies. As crystallization progresses, the molecule directs the structure, or “framework,” that forms around it. After crystallization, the temperature is raised and the templating molecule burns off, leaving behind a solid aluminosilicate material filled with open pores that are — given the correct templating molecule and synthesis conditions — just the right size and shape to recognize the targeted molecule.

    The zeolite conundrum

    Theoretical studies suggest that there should be hundreds of thousands of possible zeolites. But despite some 60 years of intensive research, only about 250 zeolites have been made. This is sometimes called the “zeolite conundrum.” Why haven’t more been made — especially now, when they could help ongoing efforts to decarbonize energy and the chemical industry?

    One challenge is figuring out the best recipe for making them: Factors such as the best ratio between the silicon and aluminum, what cooking temperature to use, and whether to stir the ingredients all influence the outcome. But the real key, the researchers say, lies in choosing a templating molecule that’s best for producing the intended zeolite framework. Making that match is difficult: There are hundreds of known templating molecules and potentially a million zeolites, and researchers are continually designing new molecules because millions more could be made and might work better.

    For decades, the exploration of how to synthesize a particular zeolite has been done largely by trial and error — a time-consuming, expensive, inefficient way to go about it. There has also been considerable effort to use “atomistic” (atom-by-atom) simulation to figure out what known or novel templating molecule to use to produce a given zeolite. But the experimental and modeling results haven’t generated reliable guidance. In many cases, researchers have carefully selected or designed a molecule to make a particular zeolite, but when they tried their molecule in the lab, the zeolite that formed wasn’t what they expected or desired. So they needed to start over.

    Those experiences illustrate what Gómez-Bombarelli and his colleagues believe is the problem that’s been plaguing zeolite design for decades. All the efforts — both experimental and theoretical — have focused on finding the templating molecule that’s best for forming a specific zeolite. But what if that templating molecule is also really good — or even better — at forming some other zeolite?

    To determine the “best” molecule for making a certain zeolite framework, and the “best” zeolite framework to act as host to a particular molecule, the researchers decided to look at both sides of the pairing. Daniel Schwalbe-Koda PhD ’22, a former member of Gómez-Bombarelli’s group and now a postdoc at Lawrence Livermore National Laboratory, describes the process as a sort of dance with molecules and zeolites in a room looking for partners. “Each molecule wants to find a partner zeolite, and each zeolite wants to find a partner molecule,” he says. “But it’s not enough to find a good dance partner from the perspective of only one dancer. The potential partner could prefer to dance with someone else, after all. So it needs to be a particularly good pairing.” The upshot: “You need to look from the perspective of each of them.”

    To find the best match from both perspectives, the researchers needed to try every molecule with every zeolite and quantify how well the pairings worked.

    A broader metric for evaluating pairs

    Before performing that analysis, the researchers defined a new “evaluating metric” that they could use to rank each templating molecule-zeolite pair. The standard metric for measuring the affinity between a molecule and a zeolite is “binding energy,” that is, how strongly the molecule clings to the zeolite or, conversely, how much energy is required to separate the two. While recognizing the value of that metric, the MIT-led team wanted to take more parameters into account.

    Their new evaluating metric therefore includes not only binding energy but also the size, shape, and volume of the molecule and the opening in the zeolite framework. And their approach calls for turning the molecule to different orientations to find the best possible fit.

    Affinity scores for all molecule-zeolite pairs based on that evaluating metric would enable zeolite researchers to answer two key questions: What templating molecule will form the zeolite that I want? And if I use that templating molecule, what other zeolites might it form instead? Using the molecule-zeolite affinity scores, researchers could first identify molecules that look good for making a desired zeolite. They could then rule out the ones that also look good for forming other zeolites, leaving a set of molecules deemed to be “highly selective” for making the desired zeolite.  

    Validating the approach: A rich literature

    But does their new metric work better than the standard one? To find out, the team needed to perform atomistic simulations using their new evaluating metric and then benchmark their results against experimental evidence reported in the literature. There are many thousands of journal articles reporting on experiments involving zeolites — in many cases, detailing not only the molecule-zeolite pairs and outcomes but also synthesis conditions and other details. Ferreting out articles with the information the researchers needed was a job for machine learning — in particular, for natural language processing.

    For that task, Gómez-Bombarelli and Schwalbe-Koda turned to their DMSE colleague Elsa Olivetti PhD ’07, the Esther and Harold E. Edgerton Associate Professor in Materials Science and Engineering. Using a literature-mining technique that she and a group of collaborators had developed, she and her DMSE team processed more than 2 million materials science papers, found some 90,000 relating to zeolites, and extracted 1,338 of them for further analysis. The yield was 549 templating molecules tested, 209 zeolite frameworks produced, and 5,663 synthesis routes followed.

    Based on those findings, the researchers used their new evaluating metric and a novel atomistic simulation technique to examine more than half-a-million templating molecule-zeolite pairs. Their results reproduced experimental outcomes reported in more than a thousand journal articles. Indeed, the new metric outperformed the traditional binding energy metric, and their simulations were orders of magnitude faster than traditional approaches.

    Ready for experimental investigations

    Now the researchers were ready to put their approach to the test: They would use it to design new templating molecules and try them out in experiments performed by a team led by Yuriy Román-Leshkov, the Robert T. Haslam (1911) Professor of Chemical Engineering, and a team from the Instituto de Tecnologia Química in Valencia, Spain, led by Manuel Moliner and Avelino Corma.

    One set of experiments focused on a zeolite called chabazite, which is used in catalytic converters for vehicles. Using their techniques, the researchers designed a new templating molecule for synthesizing chabazite, and the experimental results confirmed their approach. Their analyses had shown that the new templating molecule would be good for forming chabazite and not for forming anything else. “Its binding strength isn’t as high as other molecules for chabazite, so people hadn’t used it,” says Gómez-Bombarelli. “But it’s pretty good, and it’s not good for anything else, so it’s selective — and it’s way cheaper than the usual ones.”

    In addition, in their new molecule, the electrical charge is distributed differently than in the traditional ones, which led to new possibilities. The researchers found that by adjusting both the shape and charge of the molecule, they could control where the negative charge occurs on the pore that’s created in the final zeolite. “The charge placement that results can make the chabazite a much better catalyst than it was before,” says Gómez-Bombarelli. “So our same rules for molecule design also determine where the negative charge is going to end up, which can lead to whole different classes of catalysts.”

    Schwalbe-Koda describes another experiment that demonstrates the importance of molecular shape as well as the types of new materials made possible using the team’s approach. In one striking example, the team designed a templating molecule with a height and width that’s halfway between those of two molecules that are now commonly used—one for making chabazite and the other for making a zeolite called AEI. (Every new zeolite structure is examined by the International Zeolite Association and — once approved — receives a three-letter designation.)

    Experiments using that in-between templating molecule resulted in the formation of not one zeolite or the other, but a combination of the two in a single solid. “The result blends two different structures together in a way that the final result is better than the sum of its parts,” says Schwalbe-Koda. “The catalyst is like the one used in catalytic converters in today’s trucks — only better.” It’s more efficient in converting nitrogen oxides to harmless nitrogen gases and water, and — because of the two different pore sizes and the aluminosilicate composition — it works well on exhaust that’s fairly hot, as during normal operation, and also on exhaust that’s fairly cool, as during startup.

    Putting the work into practice

    As with all materials, the commercial viability of a zeolite will depend in part on the cost of making it. The researchers’ technique can identify promising templating molecules, but some of them may be difficult to synthesize in the lab. As a result, the overall cost of that molecule-zeolite combination may be too high to be competitive.

    Gómez-Bombarelli and his team therefore include in their assessment process a calculation of cost for synthesizing each templating molecule they identified — generally the most expensive part of making a given zeolite. They use a publicly available model devised in 2018 by Connor Coley PhD ’19, now the Henri Slezynger (1957) Career Development Assistant Professor of Chemical Engineering at MIT. The model takes into account all the starting materials and the step-by-step chemical reactions needed to produce the targeted templating molecule.

    However, commercialization decisions aren’t based solely on cost. Sometimes there’s a trade-off between cost and performance. “For instance, given our chabazite findings, would customers or the community trade a little bit of activity for a 100-fold decrease in the cost of the templating molecule?” says Gómez-Bombarelli. “The answer is likely yes. So we’ve made a tool that can help them navigate that trade-off.” And there are other factors to consider. For example, is this templating molecule truly novel, or have others already studied it — or perhaps even hold a patent on it?

    “While an algorithm can guide development of templating molecules and quantify specific molecule-zeolite matches, other types of assessments are best left to expert judgment,” notes Schwalbe-Koda. “We need a partnership between computational analysis and human intuition and experience.”

    To that end, the MIT researchers and their colleagues decided to share their techniques and findings with other zeolite researchers. Led by Schwalbe-Koda, they created an online database that they made publicly accessible and easy to use — an unusual step, given the competitive industries that rely on zeolites. The interactive website — zeodb.mit.edu — contains the researchers’ final metrics for templating molecule-zeolite pairs resulting from hundreds of thousands of simulations; all the identified journal articles, along with which molecules and zeolites were examined and what synthesis conditions were used; and many more details. Users are free to search and organize the data in any way that suits them.

    Gómez-Bombarelli, Schwalbe-Koda, and their colleagues hope that their techniques and the interactive website will help other researchers explore and discover promising new templating molecules and zeolites, some of which could have profound impacts on efforts to decarbonize energy and tackle climate change.

    This research involved a team of collaborators at MIT, the Instituto de Tecnologia Química (UPV-CSIC), and Stockholm University. The work was supported in part by the MIT Energy Initiative Seed Fund Program and by seed funds from the MIT International Science and Technology Initiative. Daniel Schwalbe-Koda was supported by an ExxonMobil-MIT Energy Fellowship in 2020–21.

    This article appears in the Spring 2022 issue of Energy Futures, the magazine of the MIT Energy Initiative. More