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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Progress Towards Developing Neutron Tolerant Magnetostrictive and Piezoelectric Transducers

Current generation light water reactors (LWRs), sodium cooled fast reactors (SFRs), small modular reactors (SMRs), and next generation nuclear plants (NGNPs) produce harsh environments in and near the reactor core that can severely tax material performance and limit component operational life. To address this issue, several Department of Energy Office of Nuclear Energy (DOE-NE) research programs are evaluating the long duration irradiation performance of fuel and structural materials used in existing and new reactors. In order to maximize the amount of information obtained from Material Testing Reactor (MTR) irradiations, DOE is also funding development of enhanced instrumentation that will be able to obtain in-situ, real-time data on key material characteristics and properties, with unprecedented accuracy and resolution. Such data are required to validate new multi-scale, multi-physics modeling tools under development as part of a science-based, engineering driven approach to reactor development. It is not feasible to obtain high resolution/microscale data with the current state of instrumentation technology. However, ultrasound-based sensors offer the ability to obtain such data if it is demonstrated that these sensors and their associated transducers are resistant to high neutron flux, high gamma radiation, and high temperature. To address this need, the Advanced Test Reactor National Scientific User Facility (ATR-NSUF) is funding an irradiation, led by PSU, at the Massachusetts Institute of Technology Research Reactor to test the survivability of ultrasound transducers. As part of this effort, PSU and collaborators have designed, fabricated, and provided piezoelectric and magnetostrictive transducers that are optimized to perform in harsh, high flux, environments. Four piezoelectric transducers were fabricated with either aluminum nitride, zinc oxide, or bismuth titanate as the active element that were coupled to either Kovar or aluminum waveguides and two magnetostrictive transducers were fabricated with Remendur or Galfenol as the active elements. Pulse-echo ultrasonic measurements of these transducers are made in-situ. This paper will present an overview of the test design including selection criteria for candidate materials and optimization of test assembly parameters, data obtained from both out-of-pile and in-pile testing at elevated temperatures, and an assessment based on initial data of the expected performance of ultrasonic devices in irradiation conditions

Reinhardt1, Brian↗
DOE OSTI2020

A description of structured waves in shock compressed particulate composites

Dynamic compression of composite materials is of scientific interest because the mechanical mismatch between internal phases challenges continuum theories. Typical assumptions about steady wave propagation and quasi-instantaneous state changes require reexamination along with the need for time-dependent models. To that end, data and models are presented here for the shock compression of an idealized particulate composite. To serve as a generic representative of this material class, a polymer matrix was filled with tungsten particles, ranging from 1 to 50 vol. %. This creates a simple microstructure containing randomly scattered particles with an extreme impedance mismatch to the binding matrix. These materials were parallel plate impact loaded by Al flyers traveling at 1.8–5.0 km/s. Velocimetry provided records of the equilibrium state and the compression wave structure for each case with trends quantified by an empirical fit. The same quantities were also studied as a function of the wave's propagation distance. A homogenized viscoelastic model then made it possible to progress from cataloging trends to making predictions. Starting from a Mie–Gruneisen equation of state, additional time varying terms were added to capture the transient response. After calibration, accurate predictions of the steady wave structure were possible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Implications of End Points on Remediation - 20476

The Port Hope Area Initiative (PHAI) is a federal environmental clean-up program. Its mandate is the remediation and local, long-term, safe management of approximately 1.7 million cubic metres of historic low-level radioactive waste in the adjacent communities of Port Hope and Port Granby in Southern Ontario, Canada. The PHAI is being undertaken by Canadian Nuclear Laboratories (CNL), on behalf of Atomic Energy of Canada Limited, a federal Crown corporation. It is currently one of the largest environmental remediation projects in Canada. The safety of workers, the public and the environment while delivering the PHAI compliantly, on time and within budget is CNL's number one priority. The PHAI is being implemented as two projects - the Port Hope Project and the Port Granby Project. The Port Hope Project is the larger of the two and includes the cleanup of approximately 1.2 million cubic metres of historic waste. The Port Hope Project includes a unique and important component - the remediation of approximately 1,200 private residences and businesses to include both interior and exterior verification of soil and surface-contaminated objects. Planning and consultation for the PHAI clean-up criteria and remediation verification standard operating procedures (RVSOP) were initiated in the early 2000's. The criteria were developed through a cooperative effort involving the PHAI, scientific specialists, federal and provincial government agencies, peer reviewers, the municipalities and members of the public. Subsequent verification procedures which detail the unique systematic methods to verify compliance with the clean-up criteria were developed by CNL in consultation with federal regulators and relevant stakeholders. Now, specifically with the Port Hope Small-Scale Sites project having been underway for a year and approximately 38 properties in some stage of remediation, it has become increasingly evident that the practical application of the clean-up criteria and RVSOP methodology is posing unique challenges that are having direct impact on project execution. The current RVSOP approach is based on discrete sample verification not allowing failure of any one sample. When implemented in the field, particularly at the Small-Scale Sites, it leads to a much more extensive excavation than what was accounted for in the original design, the implications of which are substantial delays in project progress and much more significant impact on the individual properties than originally anticipated. This paper will examine the evolution of PHAI clean-up criteria, subsequent RVSOP methodology and its impact on current project execution and the justification for exploring potential revisions to methods of remediation verification. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction

We present a transition state spectroscopic study of the OH + H2O reaction using the experimental technique of cryogenic Negative Ion Photoelectron Spectroscopy (NIPES). The recorded NIPE spectrum at 193 nm exhibits multiple vibrational progressions that include excitations to the shared H atom antisymmetric stretching mode with an interval of 0.32 eV as well as other progressions, mainly involving the H bending and O…O symmetric stretching modes. The Vertical Detachment Energy (VDE) was measured at 3.53 eV, whereas an upper limit for the Adiabatic Detachment Energy (ADE) was estimated at 2.90 eV. These values are in excellent agreement with the theoretically computed values of 3.51 eV and 2.83 eV respectively, obtained at the CCSD(T)/aug-cc-pV5Z level of theory. The recorded NIPE spectrum is in very good agreement when compared to the one recently reported from four-dimensional Franck-Condon simulations, in which a similar spectral profile was predicted. Besides observing the ground state, a charge-transfer excited state in the form of [OH–(H2O)+] is identified with a relative energy of 1.39 eV, well matching the previous prediction of 1.36 eV. This work was supported by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. The theoretical calculations were conducted on EMSL’s “Cascade” Supercomputer. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Cao, Wenjin↗
DOE OSTI2020

The Quantum Nature and Mass of the Neutrino. FY20 Annual Laboratory Continuation Progress Report

Over the last 100 years we have learned a much about the neutrino, but there remain interesting questions about this weakly interacting particle. In particular, at LLNL we are developing experiments to measure the mass and the quantum nature of the neutrino. The 2015 long range plan recommended tonne-scale neutrinoless double beta decay experiments as the top new project priority and this experiment will target the quantum nature of the neutrino. The LLNL team is motivated and focused on developing the best technology for this experiment which is a liquid xenon time project chamber called nEXO. On a longer time scale, LLNL is also developing technology to measure the neutrino mass with tritium decay experiments. Work on nEXO at LLNL started in 2015 with an LDRD and program development funds to develop the nEXO concept, publish sensitivity predictions, explore alternatives and risks, and to build a credible project team and this effort is on going. In addition, we received research funding from DOE-SC NP and LLNL manages pre-conceptual R&D for the nEXO collaboration a portion of which is executed at LLNL. The Project 8 effort is solely funded by LLNL LDRD, and ends this year. A second LDRD effort is focused on repurposing cyclotron radiation emission spectroscopy for eV-scale X-ray detection. This second effort, while separated from Project 8, still has scientific and technical commonalities with Project 8. The funding for this X-ray detection effort will continue for one more year. LLNL has a long history of building large projects, science projects and time projection chambers, but nEXO is in fact the first project of this scale that LLNL is prepared to lead for DOE-SC NP.We have the tools, skills, people and motivation to make nEXO a reality. The current program development dollars are used to prepare the nEXO concept for down select and CD1. These internal LLNL dollars pay for a number of things including project staff to organize the nEXO collaboration for the various reviews that lie ahead, to develop the draft plans and structure to manage the project as well as setting up an external advisory committee. The current LDRD is exploring alternatives that effect the risk profile as well as possible performance improvements. The DOE-SC NP base funding is targeted at simulation and analysis of the nEXO concept in preparation for the down select and refinement of the understanding of the detector as well as scientific effort on the large xenon test stand (LXTS) that will burn down one of the largest risks to the nEXO project. Lastly, LLNL is leading the pre-conceptual R&D effort and managing the funds for the nEXO collaboration. The results of this effort are reported elsewhere, but the scope of this executed at LLNL will be reported here and is primarily the engineering and construction of the LXTS experiment. The primary technical contribution of LLNL to the Project 8 concept is the formation and study of atomic tritium. Atomic tritium is necessary for Project 8 to reach the ultimate sensitivity. LLNL has considerable experience with tritium and is well suited for this crucial work. Although the focus of this work is strictly fundamental science, there has already been one significant spinoff to develop a new means to measure radio xenon in the air

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Carbonate Management to Enable Energy- and Carbon-Efficient CO 2 Electrolysis (Final Technical Report)

The rapid growth and plummeting cost of solar energy have spurred growing interest in using CO 2 electrolysis to produce chemicals and fuels as an alternative to conventional petrochemical processes. High-temperature (>800 °C) solid oxide electrolyzers that convert CO 2 into CO and O 2 have recently become commercially available. Low-temperature electrolysis cells offer the prospect of more convenient and flexible operation, which is critical for utilizing intermittent solar energy, and provide access to more valuable C 2+ products such as ethylene, ethanol, and propanol. Over the past 10 years, research in this area has yielded substantial progress in both fundamental understanding of the requisite electrocatalytic reactions and design of prototype devices. Leveraging insights from fuel cells and membrane water electrolyzers, researchers have developed electrolysis cells with gas diffusion electrodes (GDE) that have demonstrated high CO 2 electrolysis current densities (>100 mA cm –2 ) as well as promising selectivity and stability. Despite these advances, the energy efficiency (electrical energy-to-product) and carbon efficiency (CO 2 -to-product) of low-temperature CO 2 electrolysis remain far too low for large-scale deployment. A preponderance of evidence indicates that the principal source of efficiency losses is the rapid and thermodynamically favorable reaction of CO 2 with hydroxide (OH – ) to form carbonate (CO 3 2– ). Carbonate formation imposes steady-state electrolysis conditions that result in large voltage and CO 2 losses for all known (photo)electrochemical CO 2 cells. While much current research remains focused on CO 2 reduction catalyst design, this largely overlooked CO 3 2– problem presents a fundamental scientific barrier to creating a viable electrochemical option for converting solar energy into chemicals and fuels. The project pursues an integrated, multi-PI research effort that establishes a fundamental science of CO 3 2– management. PI Kanan and Co-PI Mani’s contribution to the project is to evaluate strategies to mitigate the CO 3 2– problem by changing the properties of the electrolyte and the environment in which CO 2 reduction catalysis takes place. Experimental studies showed that electrolytes composed of a high concentration of both CO 3 2– and HCO 3 – , which serve as moderately alkaline buffers, improved the cell voltage by compared to all-HCO 3 – electrolytes, but these buffered systems still show substantial CO 2 uptake that reduces pH over time. Computational studies developed a homogenized model of a CO 2 reduction catalyst layer that permits a low-cost exploration of the high-dimensional parameter space associated with catalyst layers on gas diffusion electrodes. The model was validated by accurately reproducing experimental data for the related but simpler reaction of CO reduction and then used to probe the effects of catalyst layer architecture on CO 2 reduction. Minimizing the size of catalyst and hydrophobic domains in the catalyst layer is predicted to mitigate CO 3 2– formation and thereby enable prolonged operation at elevated pH. In support of the CO 2 electrolysis studies, a new method for rapidly prototyping electrochemical cells was developed and validated. The method uses a combination of 3D printing and electroless plating to generate conductive cell components for evaluating new cell designs. The carbonate problem encompasses mass transport processes and acid-base reactions that are relevant to many other electrochemical systems. Investigation of strategies to address the carbonate problem led to an additional line of inquiry into the physicochemical phenomena that determine the efficiency of electrochemical acid-base production, which has numerous applications in the broader field of carbon management. New strategies for using the supporting electrolyte to inhibit H + /OH – recombination in electrochemical acid-base production were evaluated, leading to the development of a novel acid-base producing system that eliminates the need for ion exchange membranes and exhibits promising efficiency and current densities for scalable applications.

25 ENERGY STORAGE↗
DOE OSTI2025

CLPNets: Coupled Lie–Poisson neural networks for multi-part Hamiltonian systems with symmetries

To accurately compute data-based prediction of Hamiltonian systems, it is essential to utilize methods that preserve the structure of the equations over time. We consider a particularly challenging case of systems with interacting parts that do not reduce to pure momentum evolution. Such systems are essential in scientific computations, such as discretization of a continuum elastic rod, which can be viewed as the group of rotations and translations $SE(3)$. The evolution involves not only the momenta but also the relative positions and orientations of the particles. The presence of Lie group-valued elements, such as relative positions and orientations, poses a problem for applying previously derived methods for data-based computing. We develop a novel method of data-based computation and complete phase space learning of such systems. We follow the original framework of SympNets (Jin et al., 2020) and LPNets (Eldred et al., 2024), building the neural network from phase space mappings that preserve the Lie–Poisson structure. We derive a novel system of mappings that are built into neural networks describing the evolution of such systems. We call such networks Coupled Lie–Poisson Neural Networks, or CLPNets. We consider increasingly complex examples for the applications of CLPNets, starting with the rotation of two rigid bodies about a common axis, progressing to the free rotation of two rigid bodies, and finally to the evolution of two connected and interacting $SE(3)$ components, describing the discretization of an elastic rod into two elements. Our method preserves all Casimir invariants to machine precision, preserves energy to high accuracy, and shows good resistance to the curse of dimensionality, requiring only a few thousand data points for all cases studied (three to eighteen dimensions). Additionally, the method is highly economical in memory requirements, requiring only about 200 parameters for the most complex case considered.

Data-based modeling↗
DOE OSTI2021

The Role of Quantum Science Concepts in Enhancing Sensing and Imaging Technologies: Applications for Biology: Proceedings of a Workshop

Quantum concepts hold the potential to enable significant advances in sensing and imaging technologies that could be vital to the study of biological systems. The workshop Quantum Science Concepts in Enhancing Sensing and Imaging Technologies: Applications for Biology, held online March 8–10, 2021, was organized to examine the research and development needs to advance biological applications of quantum technology. Hosted by the National Academies of Sciences, Engineering, and Medicine, the event brought together experts working on state-of-the-art, quantum-enabled technologies and scientists who are interested in applying these technologies to biological systems. Through talks, panels, and discussions, the workshop facilitated a better understanding of the current and future biological applications of quantum-enabled technologies in fields such as microbiology, molecular biology, cell biology, plant science, mycology, and many others. The workshop was organized around three main themes. The first, quantum in biology, examined quantum concepts that are hypothesized to be important for life processes and that researchers are working to observe through biological imaging and sensing. The second, quantum for biology, addressed ways to use quantum concepts to enhance technologies for biological imaging and sensing. The third, biology for quantum, offered a wider discussion of how the frontiers of biological imaging and sensing could enable future study using quantum concepts, tools, or technologies. Throughout the workshop, participants identified a wide range of emerging approaches and opportunities at the intersection of quantum physics and biological sensing and imaging. During the workshop, there were some differences in how each speaker defined the term quantum. During one of the panels, Prem Kumar offered thoughts on what phenomena are classical versus quantum, explaining that techniques get progressively more quantum as you move from just having superposition to having superposition with measurement and entanglement. Another explanation from Clarice Aiello delineates the definition into several levels. This includes a base level of “quantum-ness,” which reflects that all matter is made of atoms, and when these particles are isolated they behave based on quantum mechanical principles. A second level is related to quantum coherence, where a single quantum object might be found in a coherent superposition state. A final level, which she described as the quantum-entangled level, involves multiple quantum systems which are entangled among themselves. Overall, the workshop touched on concepts such as superposition, entanglement, and squeezing and their potential implications for communication, computing, and simulation, in addition to the workshop’s main focal area, biological sensing and imaging. At the opening of the workshop, Thorsten Ritz of the University of California, Irvine, identified two questions at the heart of quantum biology: Is the machinery of life quantum mechanical, and can quantum mechanics be used to study the machinery of life in new ways? Participants highlighted systems in which researchers have explored these questions, from the vast array of molecular interactions involved in biological processes such as photosynthesis, to the mechanics involved in cellular functions such as differentiation and aggregation, to the role of oscillating magnetic fields in flight orientation among birds. Sensing and imaging technologies are crucial to biological research; these technologies could both enhance the study of quantum effects and be enhanced by quantum concepts. A critical challenge in biological research is to develop imaging and sensing tools that do not damage or interfere with the often fragile and fleeting systems being studied. Attendees discussed a variety of established and emerging technologies that could enhance noninvasive biological imaging, including single- and two-photon spectroscopy, single-molecule spectroscopy, quantum illumination, ghost imaging, and cryo-electron microscopy. One example came from Marlan Scully who gave a keynote address on the first day of the workshop. Scully emphasized the use of different laser technologies, which exhibit coherence and other quantum properties, in moving toward real-world biological applications, such as the detection of SARS-CoV-2. Both tools and theory will play an important role in advancing quantum biology research and applications. Several participants suggested theorists and experimentalists should work in tandem to understand and model biological processes. While physics often reduces systems to their simplest forms for fundamental insights, participants also noted the value of observing and understanding biological systems in all their “messiness,” capturing both the inner workings of biological systems and the complex interactions that occur within and between organisms. In discussions among participants, several attendees stressed the need to match emerging tools with the right scientific questions. Rather than developing quantum technologies as “a hammer looking for a nail,” participants emphasized a focus on exploring the problems these technologies are best suited to address. For example, it is important to consider the size of the phenomenon being studied, the timescales that are important in answering the scientific question, and other relevant considerations. Every tool along the spectrum from classical to quantum involves its own set of trade-offs. For example, Ted Laurence of the Lawrence Livermore National Laboratory said that quantum measurements, such as single photon counting, fluorescence transitions, and lasers, can take longer to produce the same results as classical measurements. These quantum measurements, however, do not require calibration and can enable new research questions to be answered. Prem Kumar, Northwestern University, noted that, despite their promise, quantum approaches should not be used simply for the sake of using quantum, especially in situations where classical approaches better meet the needs of the researcher. Understanding and applying quantum concepts could enable advances in a wide range of application areas including energy, synthetic biology, medicine, and sustainability. For example, Michelle O’Malley, University of California, Santa Barbara, described how improved noninvasive imaging approaches could help capture the complex interactions and functions involved in the breakdown of organic matter by microbial communities and lead to new technologies for capturing valuable products from plant waste. Several other participants discussed needs in tracking the movement of metabolites and molecules in microbial communities for insights into nutrient cycling in environments such as soil. Margaret Ahmad, Sorbonne University, discussed potential opportunities to leverage the magnetic properties of cryptochromes to advance new treatment approaches for diseases such as COVID-19 and cancer. Looking toward the future development of the field, participants discussed challenges to advancing quantum biology that arise from disciplinary disconnects between physicists and biologists. The siloing of academic research disciplines represents a significant barrier to progress. Disconnects in terminology, motivations and priorities, and structural barriers to collaborative work underscore the need for concerted efforts to bridge these divides. Attendees and speakers offered suggestions for resolving these divergences, establishing a shared language, moving the field forward, and fostering meaningful feedback between disciplines. Overall, participants stressed a need for balance, open communication, collaboration, unity, and clear dialogue on trade-offs between quantum and classical approaches. Keiko Torii, The University of Texas at Austin, said that the best collaborations happen when the project provides mutual advantages that can show off everyone’s talents, each team finds the work interesting, and partners develop a camaraderie to pursue new knowledge. To enable near- and long-term opportunities in this space, participants suggested that exploratory, high-risk funding could improve existing instrumentation to explore quantum enhancement collaboratively. They also emphasized the need for collaboration between quantum physicists and sensing/imaging scientists, which could be advanced through a dedicated quantum biology investigator program. People, even more than technology, will be crucial to the future of quantum biology. Participants explored training, education, and workforce needs to further develop this burgeoning field and cultivate the next generation of scientists. While many programs are still in their nascent stages, participants highlighted examples of approaches and programs being developed at various types of institutions to engage students and professional scientists in quantum biology research. Several participants stressed the need for an inclusive approach, spanning disciplines as well as communities to foster a diverse field fueled by the intellectual contributions of a wide range of people, including historically under-resourced schools and students. To increase awareness and excitement about quantum physics and related areas of biology, attendees suggested capitalizing on the “buzz” around quantum. Several participants emphasized the need to start early, introducing students to quantum concepts and their appealing “weirdness” in K–12 education. Engaging students early—before they become entrenched in traditional disciplinary siloes as typically happens in graduate school—could help to galvanize interest in the area and foster a generation of scientists with the interdisciplinary mindset and skills needed to advance this interdisciplinary field. While these efforts could be advanced at many levels and across multiple sectors, several participants suggested a national quantum biology center could be a valuable hub to coordinate and support quantum biology education and workforce development across academia, industry, and government.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Retrospective on decadal progress of the NOAA/NPS ocean noise reference station network

The National Oceanic and Atmospheric Administration (NOAA), in partnership with the U.S. National Park Service (NPS), established the Ocean Noise Reference Station Network (NRS) in 2014 as a foundational component of NOAA’s Ocean Noise Strategy. This long-term effort aims to characterize baseline ocean ambient sound conditions across diverse marine environments and to inform management of noise impacts on protected species and habitats within U.S. waters. The NRS is now composed of 13 autonomous passive acoustic monitoring stations strategically positioned across the U.S. Exclusive Economic Zone (EEZ), extending from Arctic regions to tropical waters in depths ranging from 33 to 4,790 m. These locations include several National Marine Sanctuaries and National Parks, such as the recently designated Chumash Heritage National Marine Sanctuary off the coast of California. Each station is equipped to continuously sample low-frequency underwater sound at five kHz, enabling the detection of anthropogenic, geophysical, and biological acoustic signals. To date the network has sampled over 72 years of calibrated acoustic data. The spatial breadth and consistent methodology of the NRS allow for comparative acoustic assessments across diverse marine ecosystems. In addition to applied research functions, the NRS has served as a platform for education and training, offering opportunities for students to develop skills for marine science and data analysis. Looking forward, the NRS project team is focused on network expansion, improved data delivery, and broader integration with collaborative scientific initiatives. NRS recordings are being archived in partnership with NOAA’s National Centers for Environmental Information to enhance accessibility and long-term utility. Efforts are underway to develop standardized metadata and summary products to accompany raw audio files, making the data more usable for a wide range of stakeholders in the ocean science community. The NRS is evolving into a fully integrated national framework for ocean sound monitoring that supports scientific inquiry, management decision-making, national security interests, and public engagement with ocean acoustic environments.

Long-term monitoring↗
DOE OSTI2020

Multimodal, Multidimensional, and Multiscale X-ray Imaging at the National Synchrotron Light Source II

Over the last couple of decades, the synchrotron radiation research community has witnessed tremendous advancement in the field of x-ray imaging and microscopy. Continuing enhancement of the light sources’ brightness, advances in x-ray focusing optics, incorporation of precision instruments, and development of innovative imaging techniques are some of the leading contributors for the rapid progress. New imaging and microscopy beamlines, such as the ones at the National Synchrotron Light Source II (NSLS-II), a Department of Energy (DOE) Office of Science user facility located at DOE’s Brookhaven National Laboratory, are capable of performing more sophisticated and complicated measurements than ever before, either on their own or used together as a suite of tools. These sophisticated and complex measurements exhibit attributes for multimodal, multidimensional, and multiscale imaging. Recent popularity of these methods is strongly driven by the current trends in materials characterizations, where researchers desire to map out hierarchical materials structure over a large range of length scales, to understand structure-property correlation, to quantify materials structures in 3D, and/or to perform operando or in situ experiments. It is important to emphasize that “materials” under investigation are not only synthesized materials but also the natural materials. In this article, we describe multimodal, multidimensional and multiscale x-ray imaging capabilities of the NSLS-II beamlines and how these methods are used to tackle complex scientific problems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Aberration corrected RF flipper for high resolution neutron spectroscopy

Project Summary Company: Adelphi Technology, Inc. Title: Aberration-corrected High Frequency RF Flipper for High-Resolution Neutron Spectroscopy PI: Dr. Jay Theodore Cremer Topic: C55-11 Enhancement of Scattering Instrumentation Technology Used at Pulsed and Continuous Sources Subtopic: d. Other Statement of the problem or situation that is being addressed. The quest to understand heterogeneous and hierarchical materials is gathering momentum, as described in a 2015 report by the Basic Energy Sciences Advisory Committee on Challenges at the Frontiers of Matter and Energy. For the past 40 years a technique called neutron spin echo (NSE) has been used to probe molecular motions in such non-crystalline materials over time scales from 10’s of picoseconds to 100’s of nanoseconds. The method has provided unique information about the dynamics of soft heterogeneous materials, including confirmation of the de Gennes model of polymer reptation and quantitative measurement of bending constants of biologically relevant lipid membranes. However, scientists continue to clamor for even higher resolution than NSE can provide. Biomaterials, polymers, glasses, and artificially nanostructured materials all manifest slow molecular motions because of weak or competing interactions between subunits and are amenable to study with neutrons, provided sufficiently long dynamical correlation times can be achieved. All these materials have important applications to advanced technologies so understanding them is key to technological progress. General statement of how this problem is being addressed. We will address the need for high-resolution neutron spectroscopy by using a technique called Neutron Resonance Spin Echo (NRSE). While similar to NSE in many respects, this method has the potential to exceed the NSE capabilities, if 2 technical hurdles can be overcome. The major impediments to successful high-resolution NRSE are the availability of two technologies: a very high frequency, efficient, radiofrequency (rf) flipper for neutrons and a method to correct certain magnetic aberrations. Based on previous STTR support and follow-on research we have developed a suitable rf flipper and we have invented a method to correct the magnetic aberrations. Both technologies need refinement to make them suitable for implementation at a neutron source such as the Oak Ridge National Laboratory nuclear reactor. In this proposal we seek to perfect the two technologies and to combine them into a single, operationally convenient device. Commercial Applications and Other Benefits In view of the increasing demand for the unique scientific information that high resolution neutron spectroscopy can provide, we expect several major instrumentation upgrades at both U.S. and foreign neutron centers will require make use of the NRSE method over the coming decade, creating a market for the devices we will design. These components will enhance scientists’ abilities to probe the time dependence of density fluctuations in a wide range of hierarchical and heterogeneous materials many of which are vital to existing and future technologies. Key Words – Polarized Neutrons, Neutron Spin Echo, Neutron Scattering, advanced materials. Summary for Members of Congress Neutron beams are a powerful materials-science probe that provide unique information about the structure of matter. The proposed devices will accelerate scientific discoveries required to achieve national goals for new technological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Instrument of the Imaging X-Ray Polarimetry Explorer

While X-ray spectroscopy, timing, and imaging have improved much since 1962 when the first astronomical nonsolar source was discovered, especially wi the launch of the Newton/X-ray Multi-Mirror Mission, Rossi/X-ray Timing Explorer, and Chandra/Advanced X-ray Astrophysics Facility, the progress of X-ray polarimetry has been meager. This is in part due to the lack of sensitive polarization detectors, which in turn is a result of the fate of approved missions and because celestial X-ray sources appear less polarized than expected. Only one positive measurement has been available until now: the Orbiting Solar Observatory measured the polarization of the Crab Nebula in the 1970s. The advent of microelectronics techniques has allowed for designing a detector based on the photoelectric effect of gas in an energy range where the optics are efficient at focusing in X-rays. Here we describe the instrument, which is the major contribution of the Italian collaboration to the Small Explorer mission called IXPE, the Imaging X-ray Polarimetry Explorer, which will launch in late 2021. The instrument is composed of three detector units based on this technique and a detector service unit. Three mirror modules provided by Marshall Space Flight Center focus X-rays onto the detectors. We show the technological choices, their scientific motivation, and results from the calibration of the instrument. IXPE will perform imaging, timing, and energy-resolved polarimetry in the 2–8 keV energy band opening this window of X-ray astronomy to tens of celestial sources of almost all classes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Accelerating Ocean-Based Renewable Energy Educational Opportunities to Achieve a Clean Energy Future

The United Nations has named 2021–2030 the Decade of Ocean Science for Sustainable Development with goals to 'strengthen the international cooperation needed to develop the scientific research and innovative technologies that can connect ocean science with the needs of society' (IOC 2019 The science we need for the ocean we want: the United Nations decade of ocean science for sustainable development (2021–2030) (Paris) p 24). Important actions that have been identified in support of sustainable development goals include capacity-building, training, and education. This includes educational opportunities for ocean-based renewable energy development in support of a healthy planet and ocean. Offshore wind is experiencing rapid development globally and, while the U.S. offshore wind market is still nascent, it is on the brink of exponential growth based on large cost reductions driven largely by European development and technology advances. Growth is also expected in wave and tidal energy with significant opportunities identified for various distributed markets through the Powering the Blue Economy™ initiative, with longer-term implications for expansion at the utility scale (LiVecchi et al 2019 Powering the blue economy; exploring opportunities for marine renewable energy in maritime markets p 207). In order to expedite progress and maximize benefits to the national, state, and local economies, these development actions will require a broad, diverse, and appropriately trained workforce. The ocean-based renewable energy workforce needs engineers and scientists to develop cost-effective technologies, as well as trade and maritime workers to eventually deploy the technologies at scale. In the United States, educational institutions, state governments, and private developers are taking action to understand job skills and capability requirements and to develop educational and training programs to meet offshore workforce needs; most are focused on offshore wind power, with gaining interest in marine energy. This article explores the workforce requirements of the growing ocean-based renewable energy industry and the current state of education and training programs to meet those requirements in order to identify gaps and make recommendations for further workforce development activities and initiatives. An international view needs to be adopted that incorporates the education and skill needs of early-stage marine energy technologies and evolving offshore wind technologies together with more market-ready offshore renewable energy markets. By accelerating educational development opportunities in ocean-based renewable energy, these growing blue economy markets can deliver significant economic and social benefits.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2025

Transforming Energy Through Computational Excellence: A View From NREL

At the National Renewable Energy Laboratory (NREL)—a U.S. Department of Energy laboratory—computational science, high-performance computing, applied mathematics, advanced computer science, visualization, and data play a pivotal role in advancing energy abundance, affordability, security, and reliability. From fundamental scientifc discovery to systems engineering and analysis, NREL researchers tackle market-relevant challenges to develop solutions for an independent energy system that is reliable, resilient and secure. Collaborative partnerships with industry, government, and academia ensure that our research remains cutting edge, impactful, applicable, and aligned with real-world energy needs. This special issue of Computing in Science & Engineering highlights exemplary NREL projects where computational tools and methodologies drive discovery and accelerate innovation in scalable and integrated energy systems. The featured articles explore the role of computational modeling, high-performance computing, generative AI, and adaptive computing in advancing independent energy solutions, optimizing sustainability research, and enhancing decision-making for energy solutions using a broad mix of energy technologies. Here, these contributions demonstrate how NREL’s computational research bridges the gap between theoretical advancements and practical implementation, emphasizing interdisciplinary collaboration and a commitment to innovation, with a focus on translating computational excellence into real-world impact, thus accelerate progress toward national energy goals. By showcasing cutting-edge research at the intersection of computational science and energy systems, this issue aims to inspire and inform researchers, practitioners, and policymakers dedicated to shaping a more reliable energy future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗
DOE OSTI2022

What Composition of High-Energy Physics Collaborations is Epistemically Optimal?

Computer simulations have recently come to the fore as a crucial tool for studying epistemic dynamics of scientific collectives. One pressing issue in big-ticket, long-term, and crowded particle physics research is the optimal organization of collaborations. This research developed a computation model of collaborations in high-energy physics and performed simulations to investigate the epistemic efficiency of groups and its dependence on the size of such groups and their composition: namely, percentages of pure, partially theoretically competent, and fully theoretically competent experimentalists. The present study reveals that in both small (100-member) and large (3000-member) groups, epistemic payoff as the measure of epistemic efficiency of collaborations is, generally, positively correlated with an increase in both the number of theoretically fully competent and pure (incompetent) experimentalists. Here, we are less certain of such conclusion in the case of the small collaborations. Although the subcommunity of experimentalists who are partially expert is not found to be immediately epistemically beneficial for collaborations, nevertheless they also crucially serve as a transitional community between the theorists and the experimentalists. Predicated on the toy model simulations, I suggest that institutions should provide measures to assist members of the latter subgroup in progressing toward developing a full theoretical expertise.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

In Silico Human Mobility Data Science: Leveraging Massive Simulated Mobility Data (Vision Paper)

Human mobility data science using trajectories or check-ins of individuals has many applications. Recently, we have seen a plethora of research efforts that tackle these applications. However, research progress in this field is limited by a lack of large and representative datasets. The largest and most commonly used dataset of individual human trajectories captures fewer than 200 individuals, while datasets of individual human check-ins capture fewer than 100 check-ins per city per day. Thus, it is not clear if findings from the human mobility data science community would generalize to large populations. Since obtaining massive, representative, and individual-level human mobility data is hard to come by due to privacy considerations, the vision of this work is to embrace the use of data generated by large-scale socially realistic microsimulations. Informed by both real data and leveraging social and behavioral theories, massive spatially explicit microsimulations may allow us to simulate entire megacities at the person level. The simulated worlds, which do not capture any identifiable personal information, allow us to perform “in silico” experiments using the simulated world as a sandbox in which we have perfect information and perfect control without jeopardizing the privacy of any actual individual. In silico experiments have become commonplace in other scientific domains such as chemistry and biology, permitting experiments that foster the understanding of concepts without any harm to individuals. This work describes challenges and opportunities for leveraging massive and realistic simulated alternate worlds for in silico human mobility data science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Review of Multifunctional Separators: Stabilizing the Cathode and the Anode for Alkali (Li, Na, and K) Metal–Sulfur and Selenium Batteries

Alkali metal batteries based on lithium, sodium, and potassium anodes and sulfur-based cathodes are regarded as key for next-generation energy storage due to their high theoretical energy and potential cost effectiveness. However, metal–sulfur batteries remain challenged by several factors, including polysulfides’ (PSs) dissolution, sluggish sulfur redox kinetics at the cathode, and metallic dendrite growth at the anode. Functional separators and interlayers are an innovative approach to remedying these drawbacks. Here we critically review the state-of-the-art in separators/interlayers for cathode and anode protection, covering the Li–S and the emerging Na–S and K–S systems. The approaches for improving electrochemical performance may be categorized as one or a combination of the following: Immobilization of polysulfides (cathode); catalyzing sulfur redox kinetics (cathode); introduction of protective layers to serve as an artificial solid electrolyte interphase (SEI) (anode); and combined improvement in electrolyte wetting and homogenization of ion flux (anode and cathode). It is demonstrated that while the advances in Li–S are relatively mature, less progress has been made with Na–S and K–S due to the more challenging redox chemistry at the cathode and increased electrochemical instability at the anode. Throughout these sections there is a complementary discussion of functional separators for emerging alkali metal systems based on metal–selenium and the metal–selenium sulfide. The focus then shifts to interlayers and artificial SEI/cathode electrolyte interphase (CEI) layers employed to stabilize solid-state electrolytes (SSEs) in metal–sulfur solid-state batteries (SSBs). The discussion of SSEs focuses on inorganic electrolytes based on Li- and Na-based oxides and sulfides but also touches on some hybrid systems with an inorganic matrix and a minority polymer phase. The review then moves to practical considerations for functional separators, including scaleup issues and Li–S technoeconomics. The review concludes with an outlook section, where we discuss emerging mechanics, spectroscopy, and advanced electron microscopy (e.g. cryo-transmission electron microscopy (cryo-TEM) and cryo-focused ion beam (cryo-FIB))-based approaches for analysis of functional separator structure–battery electrochemical performance interrelations. Finally, throughout the review we identify the outstanding open scientific and technological questions while providing recommendations for future research topics.

25 ENERGY STORAGE↗