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    AI system learns from many types of scientific information and runs experiments to discover new materials

    Machine-learning models can speed up the discovery of new materials by making predictions and suggesting experiments. But most models today only consider a few specific types of data or variables. Compare that with human scientists, who work in a collaborative environment and consider experimental results, the broader scientific literature, imaging and structural analysis, personal experience or intuition, and input from colleagues and peer reviewers.Now, MIT researchers have developed a method for optimizing materials recipes and planning experiments that incorporates information from diverse sources like insights from the literature, chemical compositions, microstructural images, and more. The approach is part of a new platform, named Copilot for Real-world Experimental Scientists (CRESt), that also uses robotic equipment for high-throughput materials testing, the results of which are fed back into large multimodal models to further optimize materials recipes.Human researchers can converse with the system in natural language, with no coding required, and the system makes its own observations and hypotheses along the way. Cameras and visual language models also allow the system to monitor experiments, detect issues, and suggest corrections.“In the field of AI for science, the key is designing new experiments,” says Ju Li, School of Engineering Carl Richard Soderberg Professor of Power Engineering. “We use multimodal feedback — for example information from previous literature on how palladium behaved in fuel cells at this temperature, and human feedback — to complement experimental data and design new experiments. We also use robots to synthesize and characterize the material’s structure and to test performance.”The system is described in a paper published in Nature. The researchers used CRESt to explore more than 900 chemistries and conduct 3,500 electrochemical tests, leading to the discovery of a catalyst material that delivered record power density in a fuel cell that runs on formate salt to produce electricity.Joining Li on the paper as first authors are PhD student Zhen Zhang, Zhichu Ren PhD ’24, PhD student Chia-Wei Hsu, and postdoc Weibin Chen. Their coauthors are MIT Assistant Professor Iwnetim Abate; Associate Professor Pulkit Agrawal; JR East Professor of Engineering Yang Shao-Horn; MIT.nano researcher Aubrey Penn; Zhang-Wei Hong PhD ’25, Hongbin Xu PhD ’25; Daniel Zheng PhD ’25; MIT graduate students Shuhan Miao and Hugh Smith; MIT postdocs Yimeng Huang, Weiyin Chen, Yungsheng Tian, Yifan Gao, and Yaoshen Niu; former MIT postdoc Sipei Li; and collaborators including Chi-Feng Lee, Yu-Cheng Shao, Hsiao-Tsu Wang, and Ying-Rui Lu.

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    A smarter systemMaterials science experiments can be time-consuming and expensive. They require researchers to carefully design workflows, make new material, and run a series of tests and analysis to understand what happened. Those results are then used to decide how to improve the material.To improve the process, some researchers have turned to a machine-learning strategy known as active learning to make efficient use of previous experimental data points and explore or exploit those data. When paired with a statistical technique known as Bayesian optimization (BO), active learning has helped researchers identify new materials for things like batteries and advanced semiconductors.“Bayesian optimization is like Netflix recommending the next movie to watch based on your viewing history, except instead it recommends the next experiment to do,” Li explains. “But basic Bayesian optimization is too simplistic. It uses a boxed-in design space, so if I say I’m going to use platinum, palladium, and iron, it only changes the ratio of those elements in this small space. But real materials have a lot more dependencies, and BO often gets lost.”Most active learning approaches also rely on single data streams that don’t capture everything that goes on in an experiment. To equip computational systems with more human-like knowledge, while still taking advantage of the speed and control of automated systems, Li and his collaborators built CRESt.CRESt’s robotic equipment includes a liquid-handling robot, a carbothermal shock system to rapidly synthesize materials, an automated electrochemical workstation for testing, characterization equipment including automated electron microscopy and optical microscopy, and auxiliary devices such as pumps and gas valves, which can also be remotely controlled.  Many processing parameters can also be tuned.With the user interface, researchers can chat with CRESt and tell it to use active learning to find promising materials recipes for different projects. CRESt can include up to 20 precursor molecules and substrates into its recipe. To guide material designs, CRESt’s models search through scientific papers for descriptions of elements or precursor molecules that might be useful. When human researchers tell CRESt to pursue new recipes, it kicks off a robotic symphony of sample preparation, characterization, and testing. The researcher can also ask CRESt to perform image analysis from scanning electron microscopy imaging, X-ray diffraction, and other sources.Information from those processes is used to train the active learning models, which use both literature knowledge and current experimental results to suggest further experiments and accelerate materials discovery.“For each recipe we use previous literature text or databases, and it creates these huge representations of every recipe based on the previous knowledge base before even doing the experiment,” says Li. “We perform principal component analysis in this knowledge embedding space to get a reduced search space that captures most of the performance variability. Then we use Bayesian optimization in this reduced space to design the new experiment. After the new experiment, we feed newly acquired multimodal experimental data and human feedback into a large language model to augment the knowledgebase and redefine the reduced search space, which gives us a big boost in active learning efficiency.”Materials science experiments can also face reproducibility challenges. To address the problem, CRESt monitors its experiments with cameras, looking for potential problems and suggesting solutions via text and voice to human researchers.The researchers used CRESt to develop an electrode material for an advanced type of high-density fuel cell known as a direct formate fuel cell. After exploring more than 900 chemistries over three months, CRESt discovered a catalyst material made from eight elements that achieved a 9.3-fold improvement in power density per dollar over pure palladium, an expensive precious metal. In further tests, CRESTs material was used to deliver a record power density to a working direct formate fuel cell even though the cell contained just one-fourth of the precious metals of previous devices.The results show the potential for CRESt to find solutions to real-world energy problems that have plagued the materials science and engineering community for decades.“A significant challenge for fuel-cell catalysts is the use of precious metal,” says Zhang. “For fuel cells, researchers have used various precious metals like palladium and platinum. We used a multielement catalyst that also incorporates many other cheap elements to create the optimal coordination environment for catalytic activity and resistance to poisoning species such as carbon monoxide and adsorbed hydrogen atom. People have been searching low-cost options for many years. This system greatly accelerated our search for these catalysts.”A helpful assistantEarly on, poor reproducibility emerged as a major problem that limited the researchers’ ability to perform their new active learning technique on experimental datasets. Material properties can be influenced by the way the precursors are mixed and processed, and any number of problems can subtly alter experimental conditions, requiring careful inspection to correct.To partially automate the process, the researchers coupled computer vision and vision language models with domain knowledge from the scientific literature, which allowed the system to hypothesize sources of irreproducibility and propose solutions. For example, the models can notice when there’s a millimeter-sized deviation in a sample’s shape or when a pipette moves something out of place. The researchers incorporated some of the model’s suggestions, leading to improved consistency, suggesting the models already make good experimental assistants.The researchers noted that humans still performed most of the debugging in their experiments.“CREST is an assistant, not a replacement, for human researchers,” Li says. “Human researchers are still indispensable. In fact, we use natural language so the system can explain what it is doing and present observations and hypotheses. But this is a step toward more flexible, self-driving labs.” More

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    New tool makes generative AI models more likely to create breakthrough materials

    The artificial intelligence models that turn text into images are also useful for generating new materials. Over the last few years, generative materials models from companies like Google, Microsoft, and Meta have drawn on their training data to help researchers design tens of millions of new materials.But when it comes to designing materials with exotic quantum properties like superconductivity or unique magnetic states, those models struggle. That’s too bad, because humans could use the help. For example, after a decade of research into a class of materials that could revolutionize quantum computing, called quantum spin liquids, only a dozen material candidates have been identified. The bottleneck means there are fewer materials to serve as the basis for technological breakthroughs.Now, MIT researchers have developed a technique that lets popular generative materials models create promising quantum materials by following specific design rules. The rules, or constraints, steer models to create materials with unique structures that give rise to quantum properties.“The models from these large companies generate materials optimized for stability,” says Mingda Li, MIT’s Class of 1947 Career Development Professor. “Our perspective is that’s not usually how materials science advances. We don’t need 10 million new materials to change the world. We just need one really good material.”The approach is described today in a paper published by Nature Materials. The researchers applied their technique to generate millions of candidate materials consisting of geometric lattice structures associated with quantum properties. From that pool, they synthesized two actual materials with exotic magnetic traits.“People in the quantum community really care about these geometric constraints, like the Kagome lattices that are two overlapping, upside-down triangles. We created materials with Kagome lattices because those materials can mimic the behavior of rare earth elements, so they are of high technical importance.” Li says.Li is the senior author of the paper. His MIT co-authors include PhD students Ryotaro Okabe, Mouyang Cheng, Abhijatmedhi Chotrattanapituk, and Denisse Cordova Carrizales; postdoc Manasi Mandal; undergraduate researchers Kiran Mak and Bowen Yu; visiting scholar Nguyen Tuan Hung; Xiang Fu ’22, PhD ’24; and professor of electrical engineering and computer science Tommi Jaakkola, who is an affiliate of the Computer Science and Artificial Intelligence Laboratory (CSAIL) and Institute for Data, Systems, and Society. Additional co-authors include Yao Wang of Emory University, Weiwei Xie of Michigan State University, YQ Cheng of Oak Ridge National Laboratory, and Robert Cava of Princeton University.Steering models toward impactA material’s properties are determined by its structure, and quantum materials are no different. Certain atomic structures are more likely to give rise to exotic quantum properties than others. For instance, square lattices can serve as a platform for high-temperature superconductors, while other shapes known as Kagome and Lieb lattices can support the creation of materials that could be useful for quantum computing.To help a popular class of generative models known as a diffusion models produce materials that conform to particular geometric patterns, the researchers created SCIGEN (short for Structural Constraint Integration in GENerative model). SCIGEN is a computer code that ensures diffusion models adhere to user-defined constraints at each iterative generation step. With SCIGEN, users can give any generative AI diffusion model geometric structural rules to follow as it generates materials.AI diffusion models work by sampling from their training dataset to generate structures that reflect the distribution of structures found in the dataset. SCIGEN blocks generations that don’t align with the structural rules.To test SCIGEN, the researchers applied it to a popular AI materials generation model known as DiffCSP. They had the SCIGEN-equipped model generate materials with unique geometric patterns known as Archimedean lattices, which are collections of 2D lattice tilings of different polygons. Archimedean lattices can lead to a range of quantum phenomena and have been the focus of much research.“Archimedean lattices give rise to quantum spin liquids and so-called flat bands, which can mimic the properties of rare earths without rare earth elements, so they are extremely important,” says Cheng, a co-corresponding author of the work. “Other Archimedean lattice materials have large pores that could be used for carbon capture and other applications, so it’s a collection of special materials. In some cases, there are no known materials with that lattice, so I think it will be really interesting to find the first material that fits in that lattice.”The model generated over 10 million material candidates with Archimedean lattices. One million of those materials survived a screening for stability. Using the supercomputers in Oak Ridge National Laboratory, the researchers then took a smaller sample of 26,000 materials and ran detailed simulations to understand how the materials’ underlying atoms behaved. The researchers found magnetism in 41 percent of those structures.From that subset, the researchers synthesized two previously undiscovered compounds, TiPdBi and TiPbSb, at Xie and Cava’s labs. Subsequent experiments showed the AI model’s predictions largely aligned with the actual material’s properties.“We wanted to discover new materials that could have a huge potential impact by incorporating these structures that have been known to give rise to quantum properties,” says Okabe, the paper’s first author. “We already know that these materials with specific geometric patterns are interesting, so it’s natural to start with them.”Accelerating material breakthroughsQuantum spin liquids could unlock quantum computing by enabling stable, error-resistant qubits that serve as the basis of quantum operations. But no quantum spin liquid materials have been confirmed. Xie and Cava believe SCIGEN could accelerate the search for these materials.“There’s a big search for quantum computer materials and topological superconductors, and these are all related to the geometric patterns of materials,” Xie says. “But experimental progress has been very, very slow,” Cava adds. “Many of these quantum spin liquid materials are subject to constraints: They have to be in a triangular lattice or a Kagome lattice. If the materials satisfy those constraints, the quantum researchers get excited; it’s a necessary but not sufficient condition. So, by generating many, many materials like that, it immediately gives experimentalists hundreds or thousands more candidates to play with to accelerate quantum computer materials research.”“This work presents a new tool, leveraging machine learning, that can predict which materials will have specific elements in a desired geometric pattern,” says Drexel University Professor Steve May, who was not involved in the research. “This should speed up the development of previously unexplored materials for applications in next-generation electronic, magnetic, or optical technologies.”The researchers stress that experimentation is still critical to assess whether AI-generated materials can be synthesized and how their actual properties compare with model predictions. Future work on SCIGEN could incorporate additional design rules into generative models, including chemical and functional constraints.“People who want to change the world care about material properties more than the stability and structure of materials,” Okabe says. “With our approach, the ratio of stable materials goes down, but it opens the door to generate a whole bunch of promising materials.”The work was supported, in part, by the U.S. Department of Energy, the National Energy Research Scientific Computing Center, the National Science Foundation, and Oak Ridge National Laboratory. More

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    Simpler models can outperform deep learning at climate prediction

    Environmental scientists are increasingly using enormous artificial intelligence models to make predictions about changes in weather and climate, but a new study by MIT researchers shows that bigger models are not always better.The team demonstrates that, in certain climate scenarios, much simpler, physics-based models can generate more accurate predictions than state-of-the-art deep-learning models.Their analysis also reveals that a benchmarking technique commonly used to evaluate machine-learning techniques for climate predictions can be distorted by natural variations in the data, like fluctuations in weather patterns. This could lead someone to believe a deep-learning model makes more accurate predictions when that is not the case.The researchers developed a more robust way of evaluating these techniques, which shows that, while simple models are more accurate when estimating regional surface temperatures, deep-learning approaches can be the best choice for estimating local rainfall.They used these results to enhance a simulation tool known as a climate emulator, which can rapidly simulate the effect of human activities onto a future climate.The researchers see their work as a “cautionary tale” about the risk of deploying large AI models for climate science. While deep-learning models have shown incredible success in domains such as natural language, climate science contains a proven set of physical laws and approximations, and the challenge becomes how to incorporate those into AI models.“We are trying to develop models that are going to be useful and relevant for the kinds of things that decision-makers need going forward when making climate policy choices. While it might be attractive to use the latest, big-picture machine-learning model on a climate problem, what this study shows is that stepping back and really thinking about the problem fundamentals is important and useful,” says study senior author Noelle Selin, a professor in the MIT Institute for Data, Systems, and Society (IDSS) and the Department of Earth, Atmospheric and Planetary Sciences (EAPS).Selin’s co-authors are lead author Björn Lütjens, a former EAPS postdoc who is now a research scientist at IBM Research; senior author Raffaele Ferrari, the Cecil and Ida Green Professor of Oceanography in EAPS and co-director of the Lorenz Center; and Duncan Watson-Parris, assistant professor at the University of California at San Diego. Selin and Ferrari are also co-principal investigators of the Bringing Computation to the Climate Challenge project, out of which this research emerged. The paper appears today in the Journal of Advances in Modeling Earth Systems.Comparing emulatorsBecause the Earth’s climate is so complex, running a state-of-the-art climate model to predict how pollution levels will impact environmental factors like temperature can take weeks on the world’s most powerful supercomputers.Scientists often create climate emulators, simpler approximations of a state-of-the art climate model, which are faster and more accessible. A policymaker could use a climate emulator to see how alternative assumptions on greenhouse gas emissions would affect future temperatures, helping them develop regulations.But an emulator isn’t very useful if it makes inaccurate predictions about the local impacts of climate change. While deep learning has become increasingly popular for emulation, few studies have explored whether these models perform better than tried-and-true approaches.The MIT researchers performed such a study. They compared a traditional technique called linear pattern scaling (LPS) with a deep-learning model using a common benchmark dataset for evaluating climate emulators.Their results showed that LPS outperformed deep-learning models on predicting nearly all parameters they tested, including temperature and precipitation.“Large AI methods are very appealing to scientists, but they rarely solve a completely new problem, so implementing an existing solution first is necessary to find out whether the complex machine-learning approach actually improves upon it,” says Lütjens.Some initial results seemed to fly in the face of the researchers’ domain knowledge. The powerful deep-learning model should have been more accurate when making predictions about precipitation, since those data don’t follow a linear pattern.They found that the high amount of natural variability in climate model runs can cause the deep learning model to perform poorly on unpredictable long-term oscillations, like El Niño/La Niña. This skews the benchmarking scores in favor of LPS, which averages out those oscillations.Constructing a new evaluationFrom there, the researchers constructed a new evaluation with more data that address natural climate variability. With this new evaluation, the deep-learning model performed slightly better than LPS for local precipitation, but LPS was still more accurate for temperature predictions.“It is important to use the modeling tool that is right for the problem, but in order to do that you also have to set up the problem the right way in the first place,” Selin says.Based on these results, the researchers incorporated LPS into a climate emulation platform to predict local temperature changes in different emission scenarios.“We are not advocating that LPS should always be the goal. It still has limitations. For instance, LPS doesn’t predict variability or extreme weather events,” Ferrari adds.Rather, they hope their results emphasize the need to develop better benchmarking techniques, which could provide a fuller picture of which climate emulation technique is best suited for a particular situation.“With an improved climate emulation benchmark, we could use more complex machine-learning methods to explore problems that are currently very hard to address, like the impacts of aerosols or estimations of extreme precipitation,” Lütjens says.Ultimately, more accurate benchmarking techniques will help ensure policymakers are making decisions based on the best available information.The researchers hope others build on their analysis, perhaps by studying additional improvements to climate emulation methods and benchmarks. Such research could explore impact-oriented metrics like drought indicators and wildfire risks, or new variables like regional wind speeds.This research is funded, in part, by Schmidt Sciences, LLC, and is part of the MIT Climate Grand Challenges team for “Bringing Computation to the Climate Challenge.” More

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    Eco-driving measures could significantly reduce vehicle emissions

    Any motorist who has ever waited through multiple cycles for a traffic light to turn green knows how annoying signalized intersections can be. But sitting at intersections isn’t just a drag on drivers’ patience — unproductive vehicle idling could contribute as much as 15 percent of the carbon dioxide emissions from U.S. land transportation.A large-scale modeling study led by MIT researchers reveals that eco-driving measures, which can involve dynamically adjusting vehicle speeds to reduce stopping and excessive acceleration, could significantly reduce those CO2 emissions.Using a powerful artificial intelligence method called deep reinforcement learning, the researchers conducted an in-depth impact assessment of the factors affecting vehicle emissions in three major U.S. cities.Their analysis indicates that fully adopting eco-driving measures could cut annual city-wide intersection carbon emissions by 11 to 22 percent, without slowing traffic throughput or affecting vehicle and traffic safety.Even if only 10 percent of vehicles on the road employ eco-driving, it would result in 25 to 50 percent of the total reduction in CO2 emissions, the researchers found.In addition, dynamically optimizing speed limits at about 20 percent of intersections provides 70 percent of the total emission benefits. This indicates that eco-driving measures could be implemented gradually while still having measurable, positive impacts on mitigating climate change and improving public health.

    An animated GIF compares what 20% eco-driving adoption looks like to 100% eco-driving adoption.Image: Courtesy of the researchers

    “Vehicle-based control strategies like eco-driving can move the needle on climate change reduction. We’ve shown here that modern machine-learning tools, like deep reinforcement learning, can accelerate the kinds of analysis that support sociotechnical decision making. This is just the tip of the iceberg,” says senior author Cathy Wu, the Class of 1954 Career Development Associate Professor in Civil and Environmental Engineering (CEE) and the Institute for Data, Systems, and Society (IDSS) at MIT, and a member of the Laboratory for Information and Decision Systems (LIDS).She is joined on the paper by lead author Vindula Jayawardana, an MIT graduate student; as well as MIT graduate students Ao Qu, Cameron Hickert, and Edgar Sanchez; MIT undergraduate Catherine Tang; Baptiste Freydt, a graduate student at ETH Zurich; and Mark Taylor and Blaine Leonard of the Utah Department of Transportation. The research appears in Transportation Research Part C: Emerging Technologies.A multi-part modeling studyTraffic control measures typically call to mind fixed infrastructure, like stop signs and traffic signals. But as vehicles become more technologically advanced, it presents an opportunity for eco-driving, which is a catch-all term for vehicle-based traffic control measures like the use of dynamic speeds to reduce energy consumption.In the near term, eco-driving could involve speed guidance in the form of vehicle dashboards or smartphone apps. In the longer term, eco-driving could involve intelligent speed commands that directly control the acceleration of semi-autonomous and fully autonomous vehicles through vehicle-to-infrastructure communication systems.“Most prior work has focused on how to implement eco-driving. We shifted the frame to consider the question of should we implement eco-driving. If we were to deploy this technology at scale, would it make a difference?” Wu says.To answer that question, the researchers embarked on a multifaceted modeling study that would take the better part of four years to complete.They began by identifying 33 factors that influence vehicle emissions, including temperature, road grade, intersection topology, age of the vehicle, traffic demand, vehicle types, driver behavior, traffic signal timing, road geometry, etc.“One of the biggest challenges was making sure we were diligent and didn’t leave out any major factors,” Wu says.Then they used data from OpenStreetMap, U.S. geological surveys, and other sources to create digital replicas of more than 6,000 signalized intersections in three cities — Atlanta, San Francisco, and Los Angeles — and simulated more than a million traffic scenarios.The researchers used deep reinforcement learning to optimize each scenario for eco-driving to achieve the maximum emissions benefits.Reinforcement learning optimizes the vehicles’ driving behavior through trial-and-error interactions with a high-fidelity traffic simulator, rewarding vehicle behaviors that are more energy-efficient while penalizing those that are not.The researchers cast the problem as a decentralized cooperative multi-agent control problem, where the vehicles cooperate to achieve overall energy efficiency, even among non-participating vehicles, and they act in a decentralized manner, avoiding the need for costly communication between vehicles.However, training vehicle behaviors that generalize across diverse intersection traffic scenarios was a major challenge. The researchers observed that some scenarios are more similar to one another than others, such as scenarios with the same number of lanes or the same number of traffic signal phases.As such, the researchers trained separate reinforcement learning models for different clusters of traffic scenarios, yielding better emission benefits overall.But even with the help of AI, analyzing citywide traffic at the network level would be so computationally intensive it could take another decade to unravel, Wu says.Instead, they broke the problem down and solved each eco-driving scenario at the individual intersection level.“We carefully constrained the impact of eco-driving control at each intersection on neighboring intersections. In this way, we dramatically simplified the problem, which enabled us to perform this analysis at scale, without introducing unknown network effects,” she says.Significant emissions benefitsWhen they analyzed the results, the researchers found that full adoption of eco-driving could result in intersection emissions reductions of between 11 and 22 percent.These benefits differ depending on the layout of a city’s streets. A denser city like San Francisco has less room to implement eco-driving between intersections, offering a possible explanation for reduced emission savings, while Atlanta could see greater benefits given its higher speed limits.Even if only 10 percent of vehicles employ eco-driving, a city could still realize 25 to 50 percent of the total emissions benefit because of car-following dynamics: Non-eco-driving vehicles would follow controlled eco-driving vehicles as they optimize speed to pass smoothly through intersections, reducing their carbon emissions as well.In some cases, eco-driving could also increase vehicle throughput by minimizing emissions. However, Wu cautions that increasing throughput could result in more drivers taking to the roads, reducing emissions benefits.And while their analysis of widely used safety metrics known as surrogate safety measures, such as time to collision, suggest that eco-driving is as safe as human driving, it could cause unexpected behavior in human drivers. More research is needed to fully understand potential safety impacts, Wu says.Their results also show that eco-driving could provide even greater benefits when combined with alternative transportation decarbonization solutions. For instance, 20 percent eco-driving adoption in San Francisco would cut emission levels by 7 percent, but when combined with the projected adoption of hybrid and electric vehicles, it would cut emissions by 17 percent.“This is a first attempt to systematically quantify network-wide environmental benefits of eco-driving. This is a great research effort that will serve as a key reference for others to build on in the assessment of eco-driving systems,” says Hesham Rakha, the Samuel L. Pritchard Professor of Engineering at Virginia Tech, who was not involved with this research.And while the researchers focus on carbon emissions, the benefits are highly correlated with improvements in fuel consumption, energy use, and air quality.“This is almost a free intervention. We already have smartphones in our cars, and we are rapidly adopting cars with more advanced automation features. For something to scale quickly in practice, it must be relatively simple to implement and shovel-ready. Eco-driving fits that bill,” Wu says.This work is funded, in part, by Amazon and the Utah Department of Transportation. More

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    Model predicts long-term effects of nuclear waste on underground disposal systems

    As countries across the world experience a resurgence in nuclear energy projects, the questions of where and how to dispose of nuclear waste remain as politically fraught as ever. The United States, for instance, has indefinitely stalled its only long-term underground nuclear waste repository. Scientists are using both modeling and experimental methods to study the effects of underground nuclear waste disposal and ultimately, they hope, build public trust in the decision-making process.New research from scientists at MIT, Lawrence Berkeley National Lab, and the University of Orléans makes progress in that direction. The study shows that simulations of underground nuclear waste interactions, generated by new, high-performance-computing software, aligned well with experimental results from a research facility in Switzerland.The study, which was co-authored by MIT PhD student Dauren Sarsenbayev and Assistant Professor Haruko Wainwright, along with Christophe Tournassat and Carl Steefel, appears in the journal PNAS.“These powerful new computational tools, coupled with real-world experiments like those at the Mont Terri research site in Switzerland, help us understand how radionuclides will migrate in coupled underground systems,” says Sarsenbayev, who is first author of the new study.The authors hope the research will improve confidence among policymakers and the public in the long-term safety of underground nuclear waste disposal.“This research — coupling both computation and experiments — is important to improve our confidence in waste disposal safety assessments,” says Wainwright. “With nuclear energy re-emerging as a key source for tackling climate change and ensuring energy security, it is critical to validate disposal pathways.”Comparing simulations with experimentsDisposing of nuclear waste in deep underground geological formations is currently considered the safest long-term solution for managing high-level radioactive waste. As such, much effort has been put into studying the migration behaviors of radionuclides from nuclear waste within various natural and engineered geological materials.Since its founding in 1996, the Mont Terri research site in northern Switzerland has served as an important test bed for an international consortium of researchers interested in studying materials like Opalinus clay — a thick, water-tight claystone abundant in the tunneled areas of the mountain.“It is widely regarded as one of the most valuable real-world experiment sites because it provides us with decades of datasets around the interactions of cement and clay, and those are the key materials proposed to be used by countries across the world for engineered barrier systems and geological repositories for nuclear waste,” explains Sarsenbayev.For their study, Sarsenbayev and Wainwright collaborated with co-authors Tournassat and Steefel, who have developed high-performance computing software to improve modeling of interactions between the nuclear waste and both engineered and natural materials.To date, several challenges have limited scientists’ understanding of how nuclear waste reacts with cement-clay barriers. For one thing, the barriers are made up of irregularly mixed materials deep underground. Additionally, the existing class of models commonly used to simulate radionuclide interactions with cement-clay do not take into account electrostatic effects associated with the negatively charged clay minerals in the barriers.Tournassat and Steefel’s new software accounts for electrostatic effects, making it the only one that can simulate those interactions in three-dimensional space. The software, called CrunchODiTi, was developed from established software known as CrunchFlow and was most recently updated this year. It is designed to be run on many high-performance computers at once in parallel.For the study, the researchers looked at a 13-year-old experiment, with an initial focus on cement-clay rock interactions. Within the last several years, a mix of both negatively and positively charged ions were added to the borehole located near the center of the cement emplaced in the formation. The researchers focused on a 1-centimeter-thick zone between the radionuclides and cement-clay referred to as the “skin.” They compared their experimental results to the software simulation, finding the two datasets aligned.“The results are quite significant because previously, these models wouldn’t fit field data very well,” Sarsenbayev says. “It’s interesting how fine-scale phenomena at the ‘skin’ between cement and clay, the physical and chemical properties of which changes over time, could be used to reconcile the experimental and simulation data.” The experimental results showed the model successfully accounted for electrostatic effects associated with the clay-rich formation and the interaction between materials in Mont Terri over time.“This is all driven by decades of work to understand what happens at these interfaces,” Sarsenbayev says. “It’s been hypothesized that there is mineral precipitation and porosity clogging at this interface, and our results strongly suggest that.”“This application requires millions of degrees of freedom because these multibarrier systems require high resolution and a lot of computational power,” Sarsenbayev says. “This software is really ideal for the Mont Terri experiment.”Assessing waste disposal plansThe new model could now replace older models that have been used to conduct safety and performance assessments of underground geological repositories.“If the U.S. eventually decides to dispose nuclear waste in a geological repository, then these models could dictate the most appropriate materials to use,” Sarsenbayev says. “For instance, right now clay is considered an appropriate storage material, but salt formations are another potential medium that could be used. These models allow us to see the fate of radionuclides over millennia. We can use them to understand interactions at timespans that vary from months to years to many millions of years.”Sarsenbayev says the model is reasonably accessible to other researchers and that future efforts may focus on the use of machine learning to develop less computationally expensive surrogate models.Further data from the experiment will be available later this month. The team plans to compare those data to additional simulations.“Our collaborators will basically get this block of cement and clay, and they’ll be able to run experiments to determine the exact thickness of the skin along with all of the minerals and processes present at this interface,” Sarsenbayev says. “It’s a huge project and it takes time, but we wanted to share initial data and this software as soon as we could.”For now, the researchers hope their study leads to a long-term solution for storing nuclear waste that policymakers and the public can support.“This is an interdisciplinary study that includes real world experiments showing we’re able to predict radionuclides’ fate in the subsurface,” Sarsenbayev says. “The motto of MIT’s Department of Nuclear Science and Engineering is ‘Science. Systems. Society.’ I think this merges all three domains.” More

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    How can India decarbonize its coal-dependent electric power system?

    As the world struggles to reduce climate-warming carbon emissions, India has pledged to do its part, and its success is critical: In 2023, India was the third-largest carbon emitter worldwide. The Indian government has committed to having net-zero carbon emissions by 2070.To fulfill that promise, India will need to decarbonize its electric power system, and that will be a challenge: Fully 60 percent of India’s electricity comes from coal-burning power plants that are extremely inefficient. To make matters worse, the demand for electricity in India is projected to more than double in the coming decade due to population growth and increased use of air conditioning, electric cars, and so on.Despite having set an ambitious target, the Indian government has not proposed a plan for getting there. Indeed, as in other countries, in India the government continues to permit new coal-fired power plants to be built, and aging plants to be renovated and their retirement postponed.To help India define an effective — and realistic — plan for decarbonizing its power system, key questions must be addressed. For example, India is already rapidly developing carbon-free solar and wind power generators. What opportunities remain for further deployment of renewable generation? Are there ways to retrofit or repurpose India’s existing coal plants that can substantially and affordably reduce their greenhouse gas emissions? And do the responses to those questions differ by region?With funding from IHI Corp. through the MIT Energy Initiative (MITEI), Yifu Ding, a postdoc at MITEI, and her colleagues set out to answer those questions by first using machine learning to determine the efficiency of each of India’s current 806 coal plants, and then investigating the impacts that different decarbonization approaches would have on the mix of power plants and the price of electricity in 2035 under increasingly stringent caps on emissions.First step: Develop the needed datasetAn important challenge in developing a decarbonization plan for India has been the lack of a complete dataset describing the current power plants in India. While other studies have generated plans, they haven’t taken into account the wide variation in the coal-fired power plants in different regions of the country. “So, we first needed to create a dataset covering and characterizing all of the operating coal plants in India. Such a dataset was not available in the existing literature,” says Ding.Making a cost-effective plan for expanding the capacity of a power system requires knowing the efficiencies of all the power plants operating in the system. For this study, the researchers used as their metric the “station heat rate,” a standard measurement of the overall fuel efficiency of a given power plant. The station heat rate of each plant is needed in order to calculate the fuel consumption and power output of that plant as plans for capacity expansion are being developed.Some of the Indian coal plants’ efficiencies were recorded before 2022, so Ding and her team used machine-learning models to predict the efficiencies of all the Indian coal plants operating now. In 2024, they created and posted online the first comprehensive, open-sourced dataset for all 806 power plants in 30 regions of India. The work won the 2024 MIT Open Data Prize. This dataset includes each plant’s power capacity, efficiency, age, load factor (a measure indicating how much of the time it operates), water stress, and more.In addition, they categorized each plant according to its boiler design. A “supercritical” plant operates at a relatively high temperature and pressure, which makes it thermodynamically efficient, so it produces a lot of electricity for each unit of heat in the fuel. A “subcritical” plant runs at a lower temperature and pressure, so it’s less thermodynamically efficient. Most of the Indian coal plants are still subcritical plants running at low efficiency.Next step: Investigate decarbonization optionsEquipped with their detailed dataset covering all the coal power plants in India, the researchers were ready to investigate options for responding to tightening limits on carbon emissions. For that analysis, they turned to GenX, a modeling platform that was developed at MITEI to help guide decision-makers as they make investments and other plans for the future of their power systems.Ding built a GenX model based on India’s power system in 2020, including details about each power plant and transmission network across 30 regions of the country. She also entered the coal price, potential resources for wind and solar power installations, and other attributes of each region. Based on the parameters given, the GenX model would calculate the lowest-cost combination of equipment and operating conditions that can fulfill a defined future level of demand while also meeting specified policy constraints, including limits on carbon emissions. The model and all data sources were also released as open-source tools for all viewers to use.Ding and her colleagues — Dharik Mallapragada, a former principal research scientist at MITEI who is now an assistant professor of chemical and biomolecular energy at NYU Tandon School of Engineering and a MITEI visiting scientist; and Robert J. Stoner, the founding director of the MIT Tata Center for Technology and Design and former deputy director of MITEI for science and technology — then used the model to explore options for meeting demands in 2035 under progressively tighter carbon emissions caps, taking into account region-to-region variations in the efficiencies of the coal plants, the price of coal, and other factors. They describe their methods and their findings in a paper published in the journal Energy for Sustainable Development.In separate runs, they explored plans involving various combinations of current coal plants, possible new renewable plants, and more, to see their outcome in 2035. Specifically, they assumed the following four “grid-evolution scenarios:”Baseline: The baseline scenario assumes limited onshore wind and solar photovoltaics development and excludes retrofitting options, representing a business-as-usual pathway.High renewable capacity: This scenario calls for the development of onshore wind and solar power without any supply chain constraints.Biomass co-firing: This scenario assumes the baseline limits on renewables, but here all coal plants — both subcritical and supercritical — can be retrofitted for “co-firing” with biomass, an approach in which clean-burning biomass replaces some of the coal fuel. Certain coal power plants in India already co-fire coal and biomass, so the technology is known.Carbon capture and sequestration plus biomass co-firing: This scenario is based on the same assumptions as the biomass co-firing scenario with one addition: All of the high-efficiency supercritical plants are also retrofitted for carbon capture and sequestration (CCS), a technology that captures and removes carbon from a power plant’s exhaust stream and prepares it for permanent disposal. Thus far, CCS has not been used in India. This study specifies that 90 percent of all carbon in the power plant exhaust is captured.Ding and her team investigated power system planning under each of those grid-evolution scenarios and four assumptions about carbon caps: no cap, which is the current situation; 1,000 million tons (Mt) of carbon dioxide (CO2) emissions, which reflects India’s announced targets for 2035; and two more-ambitious targets, namely 800 Mt and 500 Mt. For context, CO2 emissions from India’s power sector totaled about 1,100 Mt in 2021. (Note that transmission network expansion is allowed in all scenarios.)Key findingsAssuming the adoption of carbon caps under the four scenarios generated a vast array of detailed numerical results. But taken together, the results show interesting trends in the cost-optimal mix of generating capacity and the cost of electricity under the different scenarios.Even without any limits on carbon emissions, most new capacity additions will be wind and solar generators — the lowest-cost option for expanding India’s electricity-generation capacity. Indeed, this is observed to be the case now in India. However, the increasing demand for electricity will still require some new coal plants to be built. Model results show a 10 to 20 percent increase in coal plant capacity by 2035 relative to 2020.Under the baseline scenario, renewables are expanded up to the maximum allowed under the assumptions, implying that more deployment would be economical. More coal capacity is built, and as the cap on emissions tightens, there is also investment in natural gas power plants, as well as batteries to help compensate for the now-large amount of intermittent solar and wind generation. When a 500 Mt cap on carbon is imposed, the cost of electricity generation is twice as high as it was with no cap.The high renewable capacity scenario reduces the development of new coal capacity and produces the lowest electricity cost of the four scenarios. Under the most stringent cap — 500 Mt — onshore wind farms play an important role in bringing the cost down. “Otherwise, it’ll be very expensive to reach such stringent carbon constraints,” notes Ding. “Certain coal plants that remain run only a few hours per year, so are inefficient as well as financially unviable. But they still need to be there to support wind and solar.” She explains that other backup sources of electricity, such as batteries, are even more costly. The biomass co-firing scenario assumes the same capacity limit on renewables as in the baseline scenario, and the results are much the same, in part because the biomass replaces such a low fraction — just 20 percent — of the coal in the fuel feedstock. “This scenario would be most similar to the current situation in India,” says Ding. “It won’t bring down the cost of electricity, so we’re basically saying that adding this technology doesn’t contribute effectively to decarbonization.”But CCS plus biomass co-firing is a different story. It also assumes the limits on renewables development, yet it is the second-best option in terms of reducing costs. Under the 500 Mt cap on CO2 emissions, retrofitting for both CCS and biomass co-firing produces a 22 percent reduction in the cost of electricity compared to the baseline scenario. In addition, as the carbon cap tightens, this option reduces the extent of deployment of natural gas plants and significantly improves overall coal plant utilization. That increased utilization “means that coal plants have switched from just meeting the peak demand to supplying part of the baseline load, which will lower the cost of coal generation,” explains Ding.Some concernsWhile those trends are enlightening, the analyses also uncovered some concerns for India to consider, in particular, with the two approaches that yielded the lowest electricity costs.The high renewables scenario is, Ding notes, “very ideal.” It assumes that there will be little limiting the development of wind and solar capacity, so there won’t be any issues with supply chains, which is unrealistic. More importantly, the analyses showed that implementing the high renewables approach would create uneven investment in renewables across the 30 regions. Resources for onshore and offshore wind farms are mainly concentrated in a few regions in western and southern India. “So all the wind farms would be put in those regions, near where the rich cities are,” says Ding. “The poorer cities on the eastern side, where the coal power plants are, will have little renewable investment.”So the approach that’s best in terms of cost is not best in terms of social welfare, because it tends to benefit the rich regions more than the poor ones. “It’s like [the government will] need to consider the trade-off between energy justice and cost,” says Ding. Enacting state-level renewable generation targets could encourage a more even distribution of renewable capacity installation. Also, as transmission expansion is planned, coordination among power system operators and renewable energy investors in different regions could help in achieving the best outcome.CCS plus biomass co-firing — the second-best option for reducing prices — solves the equity problem posed by high renewables, and it assumes a more realistic level of renewable power adoption. However, CCS hasn’t been used in India, so there is no precedent in terms of costs. The researchers therefore based their cost estimates on the cost of CCS in China and then increased the required investment by 10 percent, the “first-of-a-kind” index developed by the U.S. Energy Information Administration. Based on those costs and other assumptions, the researchers conclude that coal plants with CCS could come into use by 2035 when the carbon cap for power generation is less than 1,000 Mt.But will CCS actually be implemented in India? While there’s been discussion about using CCS in heavy industry, the Indian government has not announced any plans for implementing the technology in coal-fired power plants. Indeed, India is currently “very conservative about CCS,” says Ding. “Some researchers say CCS won’t happen because it’s so expensive, and as long as there’s no direct use for the captured carbon, the only thing you can do is put it in the ground.” She adds, “It’s really controversial to talk about whether CCS will be implemented in India in the next 10 years.”Ding and her colleagues hope that other researchers and policymakers — especially those working in developing countries — may benefit from gaining access to their datasets and learning about their methods. Based on their findings for India, she stresses the importance of understanding the detailed geographical situation in a country in order to design plans and policies that are both realistic and equitable. More

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    Unlocking the secrets of fusion’s core with AI-enhanced simulations

    Creating and sustaining fusion reactions — essentially recreating star-like conditions on Earth — is extremely difficult, and Nathan Howard PhD ’12, a principal research scientist at the MIT Plasma Science and Fusion Center (PSFC), thinks it’s one of the most fascinating scientific challenges of our time. “Both the science and the overall promise of fusion as a clean energy source are really interesting. That motivated me to come to grad school [at MIT] and work at the PSFC,” he says.Howard is member of the Magnetic Fusion Experiments Integrated Modeling (MFE-IM) group at the PSFC. Along with MFE-IM group leader Pablo Rodriguez-Fernandez, Howard and the team use simulations and machine learning to predict how plasma will behave in a fusion device. MFE-IM and Howard’s research aims to forecast a given technology or configuration’s performance before it’s piloted in an actual fusion environment, allowing for smarter design choices. To ensure their accuracy, these models are continuously validated using data from previous experiments, keeping their simulations grounded in reality.In a recent open-access paper titled “Prediction of Performance and Turbulence in ITER Burning Plasmas via Nonlinear Gyrokinetic Profile Prediction,” published in the January issue of Nuclear Fusion, Howard explains how he used high-resolution simulations of the swirling structures present in plasma, called turbulence, to confirm that the world’s largest experimental fusion device, currently under construction in Southern France, will perform as expected when switched on. He also demonstrates how a different operating setup could produce nearly the same amount of energy output but with less energy input, a discovery that could positively affect the efficiency of fusion devices in general.The biggest and best of what’s never been builtForty years ago, the United States and six other member nations came together to build ITER (Latin for “the way”), a fusion device that, once operational, would yield 500 megawatts of fusion power, and a plasma able to generate 10 times more energy than it absorbs from external heating. The plasma setup designed to achieve these goals — the most ambitious of any fusion experiment — is called the ITER baseline scenario, and as fusion science and plasma physics have progressed, ways to achieve this plasma have been refined using increasingly more powerful simulations like the modeling framework Howard used.In his work to verify the baseline scenario, Howard used CGYRO, a computer code developed by Howard’s collaborators at General Atomics. CGYRO applies a complex plasma physics model to a set of defined fusion operating conditions. Although it is time-intensive, CGYRO generates very detailed simulations on how plasma behaves at different locations within a fusion device.The comprehensive CGYRO simulations were then run through the PORTALS framework, a collection of tools originally developed at MIT by Rodriguez-Fernandez. “PORTALS takes the high-fidelity [CGYRO] runs and uses machine learning to build a quick model called a ‘surrogate’ that can mimic the results of the more complex runs, but much faster,” Rodriguez-Fernandez explains. “Only high-fidelity modeling tools like PORTALS give us a glimpse into the plasma core before it even forms. This predict-first approach allows us to create more efficient plasmas in a device like ITER.”After the first pass, the surrogates’ accuracy was checked against the high-fidelity runs, and if a surrogate wasn’t producing results in line with CGYRO’s, PORTALS was run again to refine the surrogate until it better mimicked CGYRO’s results. “The nice thing is, once you have built a well-trained [surrogate] model, you can use it to predict conditions that are different, with a very much reduced need for the full complex runs.” Once they were fully trained, the surrogates were used to explore how different combinations of inputs might affect ITER’s predicted performance and how it achieved the baseline scenario. Notably, the surrogate runs took a fraction of the time, and they could be used in conjunction with CGYRO to give it a boost and produce detailed results more quickly.“Just dropped in to see what condition my condition was in”Howard’s work with CGYRO, PORTALS, and surrogates examined a specific combination of operating conditions that had been predicted to achieve the baseline scenario. Those conditions included the magnetic field used, the methods used to control plasma shape, the external heating applied, and many other variables. Using 14 iterations of CGYRO, Howard was able to confirm that the current baseline scenario configuration could achieve 10 times more power output than input into the plasma. Howard says of the results, “The modeling we performed is maybe the highest fidelity possible at this time, and almost certainly the highest fidelity published.”The 14 iterations of CGYRO used to confirm the plasma performance included running PORTALS to build surrogate models for the input parameters and then tying the surrogates to CGYRO to work more efficiently. It only took three additional iterations of CGYRO to explore an alternate scenario that predicted ITER could produce almost the same amount of energy with about half the input power. The surrogate-enhanced CGYRO model revealed that the temperature of the plasma core — and thus the fusion reactions — wasn’t overly affected by less power input; less power input equals more efficient operation. Howard’s results are also a reminder that there may be other ways to improve ITER’s performance; they just haven’t been discovered yet.Howard reflects, “The fact that we can use the results of this modeling to influence the planning of experiments like ITER is exciting. For years, I’ve been saying that this was the goal of our research, and now that we actually do it — it’s an amazing arc, and really fulfilling.”  More

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    Puzzling out climate change

    Shreyaa Raghavan’s journey into solving some of the world’s toughest challenges started with a simple love for puzzles. By high school, her knack for problem-solving naturally drew her to computer science. Through her participation in an entrepreneurship and leadership program, she built apps and twice made it to the semifinals of the program’s global competition.Her early successes made a computer science career seem like an obvious choice, but Raghavan says a significant competing interest left her torn.“Computer science sparks that puzzle-, problem-solving part of my brain,” says Raghavan ’24, an Accenture Fellow and a PhD candidate in MIT’s Institute for Data, Systems, and Society. “But while I always felt like building mobile apps was a fun little hobby, it didn’t feel like I was directly solving societal challenges.”Her perspective shifted when, as an MIT undergraduate, Raghavan participated in an Undergraduate Research Opportunity in the Photovoltaic Research Laboratory, now known as the Accelerated Materials Laboratory for Sustainability. There, she discovered how computational techniques like machine learning could optimize materials for solar panels — a direct application of her skills toward mitigating climate change.“This lab had a very diverse group of people, some from a computer science background, some from a chemistry background, some who were hardcore engineers. All of them were communicating effectively and working toward one unified goal — building better renewable energy systems,” Raghavan says. “It opened my eyes to the fact that I could use very technical tools that I enjoy building and find fulfillment in that by helping solve major climate challenges.”With her sights set on applying machine learning and optimization to energy and climate, Raghavan joined Cathy Wu’s lab when she started her PhD in 2023. The lab focuses on building more sustainable transportation systems, a field that resonated with Raghavan due to its universal impact and its outsized role in climate change — transportation accounts for roughly 30 percent of greenhouse gas emissions.“If we were to throw all of the intelligent systems we are exploring into the transportation networks, by how much could we reduce emissions?” she asks, summarizing a core question of her research.Wu, an associate professor in the Department of Civil and Environmental Engineering, stresses the value of Raghavan’s work.“Transportation is a critical element of both the economy and climate change, so potential changes to transportation must be carefully studied,” Wu says. “Shreyaa’s research into smart congestion management is important because it takes a data-driven approach to add rigor to the broader research supporting sustainability.”Raghavan’s contributions have been recognized with the Accenture Fellowship, a cornerstone of the MIT-Accenture Convergence Initiative for Industry and Technology. As an Accenture Fellow, she is exploring the potential impact of technologies for avoiding stop-and-go traffic and its emissions, using systems such as networked autonomous vehicles and digital speed limits that vary according to traffic conditions — solutions that could advance decarbonization in the transportation section at relatively low cost and in the near term.Raghavan says she appreciates the Accenture Fellowship not only for the support it provides, but also because it demonstrates industry involvement in sustainable transportation solutions.“It’s important for the field of transportation, and also energy and climate as a whole, to synergize with all of the different stakeholders,” she says. “I think it’s important for industry to be involved in this issue of incorporating smarter transportation systems to decarbonize transportation.”Raghavan has also received a fellowship supporting her research from the U.S. Department of Transportation.“I think it’s really exciting that there’s interest from the policy side with the Department of Transportation and from the industry side with Accenture,” she says.Raghavan believes that addressing climate change requires collaboration across disciplines. “I think with climate change, no one industry or field is going to solve it on its own. It’s really got to be each field stepping up and trying to make a difference,” she says. “I don’t think there’s any silver-bullet solution to this problem. It’s going to take many different solutions from different people, different angles, different disciplines.”With that in mind, Raghavan has been very active in the MIT Energy and Climate Club since joining about three years ago, which, she says, “was a really cool way to meet lots of people who were working toward the same goal, the same climate goals, the same passions, but from completely different angles.”This year, Raghavan is on the community and education team, which works to build the community at MIT that is working on climate and energy issues. As part of that work, Raghavan is launching a mentorship program for undergraduates, pairing them with graduate students who help the undergrads develop ideas about how they can work on climate using their unique expertise.“I didn’t foresee myself using my computer science skills in energy and climate,” Raghavan says, “so I really want to give other students a clear pathway, or a clear sense of how they can get involved.”Raghavan has embraced her area of study even in terms of where she likes to think.“I love working on trains, on buses, on airplanes,” she says. “It’s really fun to be in transit and working on transportation problems.”Anticipating a trip to New York to visit a cousin, she holds no dread for the long train trip.“I know I’m going to do some of my best work during those hours,” she says. “Four hours there. Four hours back.” More