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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29

Evolution of charge density wave soft phonon modes in Pd 𝑥 ⁢ErTe 3

Here, we investigated the lattice dynamics of quasi-two-dimensional Pd-intercalated ErTe 3 in relation to its charge-density-wave (CDW) transitions by means of x-ray diffuse and meV-resolution inelastic x-ray scattering. In pristine ErTe 3 , CDW order develops at orthogonal in-plane wave vectors q$^𝑐_1$ =(0,0,0.29) (the 𝑐−CDW ) and q$^𝑎_2 $= (0.31,0,0) (the 𝑎−CDW ), with transition temperatures $𝑇^𝑐_1$ = 270K and $𝑇^𝑎_2$ = 160K, respectively. Remarkably, we observe diffuse x-ray scattering already near the higher transition temperature $𝑇^𝑐_1$ along 𝑎−CDW but at a slightly different wave vector q$^𝑎_1$ = (0.29,0,0). Inelastic x-ray scattering for Pd 0.01 ⁢ErTe 3 shows that a partial phonon softening at q$^𝑎_1$, underscoring the strong competition between ordering tendencies along the nearly equivalent in-plane axes of the orthorhombic lattice. For intercalation levels 𝑥 ≥ 0.02, the 𝑎−CDW state is suppressed. Nevertheless, a similar correlation between phonon softening and diffuse scattering persists along the [100] direction, again observed at q$^𝑎_1$ = (0.29,0,0) and $𝑇^𝑐_1$. These findings suggest that the 𝑎−CDW is fully suppressed for 𝑥 ≥ 0.02, and that the residual diffuse scattering at originates from the partial phonon softening associated with the 𝑐−CDW, reflected by the near equality of the absolute size of q$^𝑐_1$ and q$^𝑎_1$.

Maity, Avishek [Technische Univ. München, Garching↗

Security constrained optimal power shutoff for wildfire risk mitigation

Abstract Electric grid faults are increasingly the source of ignition for major wildfires. To reduce the likelihood of such ignitions in high risk situations, utilities use preemptive de‐energization of power lines, commonly referred to as Public Safety Power Shutoffs (PSPS). Besides raising challenging trade‐offs between power outages and wildfire safety, PSPS removes redundancy from the network at a time when component faults are likely to happen. This may leave the network particularly vulnerable to unexpected line faults that may occur while the PSPS is in place. Previous works have not explicitly considered the impacts of these outages. To address this gap, the Security Constrained Optimal Power Shutoff problem is proposed which uses post‐contingency security constraints to model the impact of unexpected line faults when planning a PSPS. This model enables, for the first time, the exploration of a wide range of trade‐offs between both wildfire risk and pre‐ and post‐contingency load shedding when designing PSPS plans, providing useful insights for utilities and policy makers considering different approaches to PSPS. The efficacy of the model is demonstrated using the EPRI 39‐bus system as a case study. The results highlight the potential risks of not considering security constraints when planning PSPS and show that incorporating security constraints into the PSPS design process improves the resilience of current PSPS plans.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)

Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.

36 MATERIALS SCIENCE↗

Time-domain terahertz emission spectroscopy on van der Waals materials

Time-domain terahertz (THz) emission spectroscopy provides a direct method to probe transient photo-currents by recording the emitted terahertz electric field. Although the basic principles of THz surface emission have been understood for more than 30 years, the constant progress in ultrafast laser science to ever shorter pulses, the development of new materials and enhanced sensitivity promote THz emission spectroscopy as a reliable method to gain insights into charge carrier dynamics with unprecedented precision. It provides a versatile tool to study ultrafast processes, such as plasmon-driven hot carriers, dynamics of Dirac fermions, interfacial charge transfer, coherent phonon emission and quantum beating, to name only a few. However, despite the rapidly growing body of research on van der Waals materials, especially in their low-dimensional limit, THz emission spectroscopy has only been applied to a limited extent in these material systems. In this prospective, we review time-domain THz emission spectroscopy as a complementary approach to probe ultrafast charge carrier dynamics and the material’s nonlinear response. After a description of the experimental method, we report on THz emission spectroscopy of bulk and 2D van der Waals materials with special focus on graphene and transition metal dichalcogenide layers.

2D materials↗

Molecular-Scale Considerations of Enhanced Oil Recovery in Shale

With only less than 10% recovery, the primary production of hydrocarbon from shale reservoirs has redefined the energy equation in the world. Similar to conventional reservoirs, Enhanced Oil Recovery (EOR) techniques could be devised to enhance the current recovery factors. However, shale reservoirs possess unique characteristics that significantly affect the fluid properties. Therefore, we are adopting a molecular simulation approach that is well-suited to account for these effects to evaluate the performance of three different gases, methane, carbon dioxide and nitrogen, to recover the hydrocarbons from rough pore surfaces. Our hydrocarbon systems consists of either a single component (decane) or more than one component (decane and pentane). We simulated cases where concurrent and countercurrent displacement is studied. For concurrent displacement (injected fluids displace hydrocarbons towards the production region), we found that nitrogen and methane yielded similar recovery; however nitrogen exhibited a faster breakthrough. On the other hand, carbon dioxide was more effective in extracting the hydrocarbons when sufficient pressure was maintained. For countercurrent displacement (gases are injected and hydrocarbons are produced from the same direction), methane was found to be more effective, followed by carbon dioxide and nitrogen. In all cases, confinement reduced the recovery factor of all gases. This work provides insights to devise strategies to improve the current recovery factors observed in shale reservoirs.

04 OIL SHALES AND TAR SANDS↗

Discovery of spontaneous mesoscopic strain waves in nematic domains using dark-field x-ray microscopy

Electronic nematic order arises when correlated electrons spontaneously break the rotational symmetry of a crystal lattice. When electronic nematic order couples bilinearly to symmetry-breaking lattice strain, both appear together at a single ferroelastic phase transition, producing structural twin domains with distinct orientations of the nematic director. While the effects of applied strain on these domains are well established, the intrinsic behavior of spontaneous subdomain strain fields has remained unexplored. Here, we report the discovery of spontaneous mesoscopic strain waves within individual nematic domains of an iron-based superconductor, observed using dark-field x-ray microscopy (DFXM). Using this advanced full-field imaging technique, we visualize subdomain strain modulations emerging concurrently with nematic order. Elastic compatibility relations governing inhomogeneous strains provide a natural mechanism for the strain waves. Our findings reveal a broadly relevant form of strain self-organization and position DFXM as a powerful probe of the local interplay between lattice strain and electronic order.

36 MATERIALS SCIENCE↗

Deviation from Debye-Waller behavior in single crystalline freestanding Ni⁢ O membranes studied via ultrafast electron diffraction

Here, we realize single-crystal freestanding Ni⁢O films on Si⁢N membranes, enabling thin-film scattering experiments with little or no substrate background signal. These membrane samples provide a critical platform for performing ultrafast electron diffraction (UED) to probe the response of the lattice to laser excitation. We show that epitaxial Ni⁢O films on a water-soluble Sr 2 ⁢Ca⁢Al 2⁢ O 6 buffer layer on Sr⁢Ti⁢O 3 substrates can be transferred as freestanding films to the Si⁢N membranes while maintaining the epitaxial character of the films. An above-gap photoexcitation (𝜆 =266 nm) incident on the sample stimulates an initial lattice response of the order of 1.1 ps, followed by the persistence of this state for more than 20 ps. We observe typical Debye-Waller behavior in peaks with 𝑞 above the (220) family, but a distinct deviation from this behavior is seen in low-𝑞 peaks. We relate this behavior to a dynamic decrease in sample mosaicity in response to the optical pump of the order of 3% that endures for approximately 4 ps. We suspect that this dynamic mosaicity is due to laser-induced strain propagation. This work demonstrates the viability of the thin-film transfer method for UED and paves the way for the study of the dynamic response of antiferromagnetic thin-film oxides.

Wisser, Jacob J. [Stanford Univ., CA (United State↗

A unified realization of electrical quantities from the quantum International System of Units

In the revised International System of Units (SI), the ohm and the volt are realized from the von Klitzing constant and the Josephson constant, and a practical realization of the ampere is possible by applying Ohm’s law directly to the quantum Hall and Josephson effects. As a result, it is possible to create an instrument capable of realizing all three primary electrical units, but the development of such a system remains challenging. Here, in this study, we report a unified realization of the volt, ohm and ampere by integrating a quantum anomalous Hall resistor (QAHR) and a programmable Josephson voltage standard (PJVS) in a single cryostat. Our system has a quantum voltage output that ranges from 0.24 mV to 6.5 mV with combined relative uncertainties down to 3 μV V −1 . The QAHR provides a realization of the ohm at zero magnetic field with uncertainties near 1 μΩ Ω −1 . We use the QAHR to convert a longitudinal current to a quantized Hall voltage and then directly compare that against the PJVS to realize the ampere. We determine currents in the range of 9.33–252 nA, and our lowest uncertainty is 4.3 μA A −1 at 83.9 nA. For other current values, a systematic error that ranges from −10 μA A −1 to −30 μA A −1 is present due to the imperfect isolation of the PJVS microwave bias.

Quantum metrology↗

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine learning to identify geologic factors associated with production in geothermal fields: A casestudy using 3D geologic data, Brady geothermal field, Nevada

In this paper, we present an analysis using unsupervised machine learning (ML) to identify the key geologic factors that contribute to the geothermal production in the Brady geothermal field. Brady is a hydrothermal system in northwestern Nevada that supports both electricity production and direct use of hydrothermal fluids. Transmissive fluid flow pathways are relatively rare in the subsurface but are critical components of hydrothermal systems like Brady and many other types of fluid flow systems in fractured rock. The ML method, non-negative matrix factorization with k-means clustering (NMFk), is applied to a library of fourteen 3D geologic characteristics hypothesized to control hydrothermal circulation in the Brady geothermal field. Our results indicate the macro-scale faults and a local step-over in the fault system preferentially occur along with production wells when compared to injection wells and non-productive wells. We infer that these are the key geologic characteristics that control the through-going hydrothermal transmission pathways at Brady. Our results demonstrate 1) the specific geologic controls on the Brady hydrothermal system and 2) the efficacy of pairing ML techniques with 3D geologic characterization to enhance the understanding of subsurface processes.

15 GEOTHERMAL ENERGY↗

Solar energy market penetration models - Science or number mysticism

The forecast market potential of a solar technology is an important factor determining its R&D funding. Since solar energy market penetration models are the method used to forecast market potential, they have a pivotal role in a solar technology's development. This paper critiques the applicability of the most common solar energy market penetration models. It is argued that the assumptions underlying the foundations of rigorously developed models, or the absence of a reasonable foundation for the remaining models, restrict their applicability.

Warren, E. H., Jr.↗

Hidden domain boundary dynamics toward crystalline perfection

A central paradigm of nonequilibrium physics concerns the dynamics of heterogeneity and disorder, impacting processes ranging from the behavior of glasses to the emergent functionality of active matter. Understanding these complex mesoscopic systems requires probing the microscopic trajectories associated with irreversible processes, the role of fluctuations and entropy growth, and the timescales on which nonequilibrium responses are ultimately maintained. Approaches that illuminate these processes in model systems may enable a more general understanding of other heterogeneous nonequilibrium phenomena, and potentially define ultimate speed and energy cost limits for information processing technologies. Here, we apply ultrafast single-shot X-ray photon correlation spectroscopy to resolve the nonequilibrium, heterogeneous, and irreversible mesoscale dynamics during a light-induced phase transition in a (PbTiO 3 ) 16 /(SrTiO 3 ) 16 superlattice. Such ferroelectric superlattice systems are a useful platform to study phase transitions and topological dynamics due to their high degree of tunability. This provides an approach for capturing the nucleation of the light-induced phase, the formation of transient mesoscale defects at the boundaries of the nuclei, and the eventual annihilation of these defects, even in systems with complex polarization topologies. We identify a nonequilibrium correlation response spanning >10 orders of magnitude in timescales, with multistep behavior similar to the plateaus observed in supercooled liquids and glasses. We further show how the observed time-dependent long-time correlations can be understood in terms of stochastic and non-Markovian dynamics of domain walls, encoded in waiting-time distributions with power-law tails. This work defines possibilities for probing the nonequilibrium and correlated dynamics of disordered and heterogeneous media.

36 MATERIALS SCIENCE↗

2020 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is essential for addressing the increasingly complex national workforce demands stemming from the growth of computational science and engineering challenges. Computational science and engineering (CSE) takes a multidisciplinary approach that utilizes scientific computing to tackle practical problems and provide technical tools across the spectrum of scientific discovery. The DOE CSGF specifically highlights high-performance computing (HPC) as a critical enabling technology in CSE, driving advancements in science and engineering that are vital to both the DOE and the broader economy. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines have been transformed through the augmentation of scientific observation via HPC. At government laboratories, academic institutions, and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, quantum information systems, fusion-reactor design, machine learning, additive manufacturing, nano materials for next-generation batteries and transistors, and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing. Computational biology, machine learning, and quantum computing are among the subjects that began to swell in the ranks of CSGF applicants before the labs were hiring as high a percentage of employees in these categories.” The explosion of scientific and technological data has heightened the demand for advanced high-performance computing (HPC) to transform these data into meaningful scientific insights. As access to vast amounts of data increases, the fields of Machine Learning and Artificial Intelligence are experiencing a resurgence, enhancing the established practices of computational modeling and simulation. In its September 2020 subcommittee report on "AI/ML, Data Intensive Science, and High-Performance Computing," the DOE Advanced Scientific Computing Advisory Committee (ASCAC) specifically called for a fellowship program to train computational and data scientists to address exascale and data-intensive computing challenges. This integration of empirical and theoretical modeling will increasingly guide federal policymakers in making decisions that impact American society and future generations. It demands a workforce of highly skilled and intellectually agile computational scientists capable of navigating the rapid advancements in scientific computing within the DOE National Laboratory research environment. The DOE CSGF program has consistently addressed this critical need.

97 MATHEMATICS AND COMPUTING↗

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗

High throughput discovery of enhanced visible photoactivity in Fe–Cr vanadate solar fuels photoanodes

Metal oxide solar absorbers are well suited for photoelectrochemical applications where requisite properties include stability in highly oxidizing environments, in addition to solar energy conversion. Metal vanadates are of particular interest due to their relatively low band gap energies compared to traditional, wide-gap photocatalysts. Concerted efforts on BiVO 4 -based photoanodes have revealed multiple avenues for improving the solar conversion efficiencies for photon energies above 2.5 eV but have not addressed the ultimate performance limitations from the undesirably high band gap energy. Fe and Cr vanadates have a lower band gap and thus a higher potential solar conversion efficiency, although to-date the absorbed 2–2.5 eV photons are not effectively converted to the desired anodic photocurrent. By using combinatorial synthesis and high throughput screening, we demonstrate that cation substitutions with the monoclinic MVO 4 phase (M = Cr, Fe) improves the utilization of photons in this energy range. Given the portfolio of photoanode improvement techniques available, we suggest optimization of (Cr 0.5 Fe 0.5 )VO 4 -based photoanodes as a promising path for enable solar fuel technologies.

14 SOLAR ENERGY↗

Fossil Energy Workshop on Quantum Information Science & Technology (Summary Report)

This report summarizes findings and discussion from the Fossil Energy Workshop on Quantum Information Science & Technology which took place on November 19-21, 2019. Quantum Information Science (QIS) is expected to profoundly change the practice of science and engineering in the coming decades. It is a rapidly progressing field, fueled by large investments from the private sector and governments. Its importance to the U.S. economy and national security is underscored by the National Quantum Initiative Act passed in December 2018. QIS includes quantum sensing, quantum communications, quantum simulation experiments, and quantum computation. QIS technology exploits quantum phenomena for performing tasks that are impossible to do today, such as finding prime factors of large numbers or elucidating reaction mechanisms in complex chemical systems. The opportunities for applying QIS to problems encountered in fossil energy technology development are not known today. This workshop brought together, for the first time, experts in these fields to exchange information and explore potential research opportunities for QIS to advance fossil energy. The goal of the workshop was to develop a set of priority research opportunities that can inform future research efforts in QIS and build a community of next-generation researchers at the intersection of QIS and fossil energy.

20 FOSSIL-FUELED POWER PLANTS↗

Shape‐Stabilization of Phase Change Materials with Carbon‐Conscious Poly(hydroxy)Urethane Foams

Thermal energy regulation is a significant challenge, contributing to over 30% of annual greenhouse gas emission (GHG) emissions. Phase change materials (PCMs) offer a promising solution by storing thermal energy, which can enable the reuse of waste heat for heating and cooling; however, developing materials for shape-stabilized PCMs remains crucial. This work investigates a self-foaming poly(hydroxy)urethane (PHU), derived from a non-isocyanate polyurethane (NIPU), as a porous support for shape-stabilizing paraffinic and salt hydrate PCMs. PHU-encapsulated paraffinic PCMs exhibited excellent thermal stability over repeated cycles. Thermal stability with salt hydrate PCMs, specifically calcium chloride hexahydrate (CaCl 2 •6H 2 O), is achieved by the incorporation of 5 wt.% barium carbonate (BaCO 3 ) into the PHU foam. This enabled stable cycling for over 48 cycles with desirable thermal properties, i.e., a melting point ≈30 °C, high enthalpy (ca. 138 J g −1 per cycle), and a consistent freezing point ≈20 °C, making it suitable for applications in buildings and electric vehicle battery insulation. Also, incorporating graphite (1.5–10 wt.%) into the foam enhanced the thermal conductivity of shape-stabilized CaCl 2 •6H 2 O during heating and cooling cycles. Overall, the approach detailed here offers a carbon-conscious and chemically tunable material for thermal energy storage.

25 ENERGY STORAGE↗