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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 325 records · Page 18

A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method

Abstract Bayesian optimization (BO) is a low-cost global optimization tool for expensive black-box objective functions, where we learn from prior evaluated designs, update a posterior surrogate Gaussian process model, and select new designs for future evaluation using an acquisition function. This research focuses upon developing a BO model with multiple black-box objective functions. In the standard multi-objective (MO) optimization problem, the weighted Tchebycheff method is efficiently used to find both convex and non-convex Pareto frontiers. This approach requires knowledge of utopia values before we start optimization. However, in the BO framework, since the functions are expensive to evaluate, it is very expensive to obtain the utopia values as a prior knowledge. Therefore, in this paper, we develop a MO-BO framework where we calibrate with multiple linear regression (MLR) models to estimate the utopia value for each objective as a function of design input variables; the models are updated iteratively with sampled training data from the proposed MO-BO. These iteratively estimated mean utopia values are used to formulate the weighted Tchebycheff MO acquisition function. The proposed approach is implemented in two numerical test examples and one engineering design problem of optimizing thin tube geometries under constant loading of temperature and pressure, with minimizing the risk of creep-fatigue failure and design cost, along with risk-based and manufacturing constraints. Finally, the model accuracy with frequentist, Bayesian and without MLR-based calibration are compared to true Pareto solutions.

Engineering↗

From Interstellar Cloud to Star to Laboratory: Frontier HEDP Studies of Magnetized Colliding Plasma Flows with Strong Radiative Cooling (Final Report)

High-speed flows of gas are the norm in astrophysics where exploding stars, winds from the regions around black holes and streams of galactic material create “supersonic flows”. As the flows collide, strong shock waves are formed where gas is compressed and heated. The regions behind these shock waves are of great interest to scientists. New stars can form in these shock regions in the context of galaxies. In the context of planets like our Earth, the shocks waves come from the interaction of the solar wind with our planets’ magnetic field causing Aurora and placing astronauts and satellites in jeopardy. Thus, understanding supersonic flows of magnetized plasmas is essential for progress in many fields of astronomy and space physics (relevant to planets and the Earth). Remarkably, we can also create these kinds of flows in the laboratory using Z-pinches and laser driven experiments that include magnetic fields. The exploration of these forms of “High Energy Density Physics” (HEDP) flows is also critical in order to achieve Inertial Confinement Fusion, which is a step towards developing a sustainable source of Fusion energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Energy storage emerging: A perspective from the Joint Center for Energy Storage Research

Energy storage is an integral part of modern society. A contemporary example is the lithium (Li)-ion battery, which enabled the launch of the personal electronics revolution in 1991 and the first commercial electric vehicles in 2010. Most recently, Li-ion batteries have expanded into the electricity grid to firm variable renewable generation, increasing the efficiency and effectiveness of transmission and distribution. Important applications continue to emerge including decarbonization of heavy-duty vehicles, rail, maritime shipping, and aviation and the growth of renewable electricity and storage on the grid. This perspective compares energy storage needs and priorities in 2010 with those now and those emerging over the next few decades. The diversity of demands for energy storage requires a diversity of purpose-built batteries designed to meet disparate applications. Advances in the frontier of battery research to achieve transformative performance spanning energy and power density, capacity, charge/discharge times, cost, lifetime, and safety are highlighted, along with strategic research refinements made by the Joint Center for Energy Storage Research (JCESR) and the broader community to accommodate the changing storage needs and priorities. Innovative experimental tools with higher spatial and temporal resolution, in situ and operando characterization, first-principles simulation, high throughput computation, machine learning, and artificial intelligence work collectively to reveal the origins of the electrochemical phenomena that enable new means of energy storage. This knowledge allows a constructionist approach to materials, chemistries, and architectures, where each atom or molecule plays a prescribed role in realizing batteries with unique performance profiles suitable for emergent demands.

Trahey, Lynn↗

ECP Software Technology Capability Assessment Report V3.0

The Exascale Computing Project (ECP) Software Technology (ST) focus area is responsible for (1) developing critical software capabilities that will enable the successful execution of ECP applications and (2) providing key components of a productive and sustainable exascale computing ecosystem that will position the US Department of Energy (DOE) and the broader high-performance computing (HPC) community with a firm foundation for future extreme-scale computing capabilities. This ECP ST Capability Assessment Report (CAR) provides an overview and assessment of current ECP ST capabilities and activities, giving stakeholders and the broader HPC community information that can be used to assess ECP ST progress and plan their own efforts accordingly. ECP ST leaders commit to updating this document on regular basis (every 6–12 months). Highlights from this version of the report are presented here. This version of the CAR contains the following updates relative to the previous revision: (1) This report highlights the progress with the Extreme-scale Scientific Software Stack (E4S) efforts. In particular, this report discusses how E4S continues to gain traction as a first-class entity in the HPC ecosystem, enabling new conversations with users, facilities, vendors, other US agencies, and international partners. (2) The several-page summaries of each ECP Level 4 project were updated to reflect recent progress and next steps (Section 4). Of particular note are the experiences of our teams on early-access systems for Frontier. (3) The E4S is described further. E4S is now updated via quarterly releases. E4S is the primary integration and delivery vehicle for ECP ST capabilities (Section 2.1.1). (4) The ECP ST software development kit (SDK) effort further refined its groupings (Section 2.1.2). The ECP ST focus area represents the key bridge between exascale systems and the scientists developing applications that will run on those platforms. ECP ST efforts contribute to approximately 70 software products (Section 2.1.3) in six technical areas (Table 1). Since publishing the previous revision of the CAR, the team has continued to evolve the product dictionary of official product names, which enables more rigorous mapping of ECP ST deliverables to stakeholders (Section 2.1.4).

97 MATHEMATICS AND COMPUTING↗

A Guide for Improved Resource Adequacy Assessments in Evolving Power Systems: Institutional and Technical Dimensions

This paper identifies and evaluates issues in traditional resource adequacy (RA) assessment practices, and how adjusting these practices may affect and depend on existing institutional arrangements for planning and procurement. The paper proposes a technical-institutional roadmap that would allow regulators in vertically-integrated jurisdictions and system planners and operators in restructured jurisdictions to revise RA practices across a range of components. First, we compile a critical review of current RA assessment practices based on (1) interviews with RA practitioners and (2) a review of recent technical literature. We find that (i) RA may need to expand beyond capacity adequacy to ensure energy adequacy – relevant for energy-limited resources such as storage – and potentially some form of ancillary service adequacy (e.g. enough ramping-up and ramping-down capability in the system); (ii) chronological hourly simulations for all hours in the year are the current best practice; (iii) metrics and models used do not reflect economic criteria in system operation and loss of load; and (iv) there is a need to improve representation of weather dependencies and weather data. Second, we review planning and RA reports for several private and public entities that plan generation and/or transmission infrastructure in the continental U.S. to look for existing practices involving resilience assessments. We find no systematic treatment of the costs of extreme weather and other hazards, the benefits of resilience, and resilience metrics in planning analyses and no systematic treatment of resilience metrics, methods, and outcomes for resource adequacy purposes. Third, we create a technical framework for probabilistic RA assessment and use it to study how key choices about how to model power system operations affect the values that are obtained for RA metrics. We find that (i) non-economic dispatch schemes that ignore economic objectives can lead to accurate RA assessments when coordinated with detailed operational strategies; (ii) multi-year data is critical to capture a wide variety of system conditions; (iii) not incorporating transmission limits into RA assessment could lead to substantial underestimation of traditional “expected value” RA metrics; and (iv) new RA metrics that capture event-specific shortfall characteristics should be used as supplements to traditional metrics. Finally, we examine RA assessments and use this information to propose a guide of evolving industry standards for resource adequacy assessments in resource planning and transmission planning. We report minimum, best, and frontier practices for temporal resolution of assessments, metrics and targets, weather data, load forecasting, characterization of variable renewable resources, characterization of transmission and market transactions, RA modeling and integration with planning processes, and capacity accreditation.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

New Determinations of the UV Luminosity Functions from z ~ 9 to 2 Show a Remarkable Consistency with Halo Growth and a Constant Star Formation Efficiency

Here we provide the most comprehensive determinations of the rest-frame UV luminosity function (LF) available to date with the Hubble Space Telescope (HST) at z ~ 2–9. Essentially all of the noncluster extragalactic legacy fields are utilized, including the Hubble Ultra Deep Field, the Hubble Frontier Fields parallel fields, and all five CANDELS fields, for a total survey area of 1136 arcmin{sup 2}. Our determinations include galaxies at z ~ 2–3 leveraging the deep HDUV, UVUDF, and ERS WFC3/UVIS observations available over an ~150 arcmin{sup 2} area in the GOODS-North and GOODS-South regions. All together, our collective samples include >24,000 sources, >2.3× larger than previous selections with HST. We identify 5766, 6332, 7240, 3449, 1066, 601, 246, and 33 sources at z ~ 2, 3, 4, 5, 6, 7, 8, and 9, respectively. Combining our results with an earlier z ~ 10 LF determination by Oesch et al., we quantify the evolution of the UV LF. Our results indicate that there is (1) a smooth flattening of the faint-end slope α from α ~ -2.4 at z ~ 10 to α ~ -1.5 at z ~ 2, (2) minimal evolution in the characteristic luminosity M* at z ≥ 2.5, and (3) a monotonic increase in the normalization log{sub 10}ϕ* from z ~ 10 to 2, which can be well described by a simple second-order polynomial, consistent with an “accelerated” evolution scenario. We find that each of these trends (from z ~ 10 to 2.5 at least) can be readily explained on the basis of the evolution of the halo mass function and a simple constant star formation efficiency model.

47 OTHER INSTRUMENTATION↗

Hybrid Porous Crystalline Materials from Metal Organic Frameworks and Covalent Organic Frameworks

Abstract Two frontier crystalline porous framework materials, namely, metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs), have been widely explored owing to their outstanding physicochemical properties. While each type of framework has its own intrinsic advantages and shortcomings for specific applications, combining the complementary properties of the two materials allows the engineering of new classes of hybrid porous crystalline materials with properties superior to the individual components. Since the first report of MOF/COF hybrid in 2016, it has rapidly evolved as a novel platform for diverse applications. The state‐of‐art advances in the various synthetic approaches of MOF/COF hybrids are hereby summarized, together with their applications in different areas. Perspectives on the main challenges and future opportunities are also offered in order to inspire a multidisciplinary effort toward the further development of chemically diverse, multi‐functional hybrid porous crystalline materials.

36 MATERIALS SCIENCE↗

Operational Evolution of FTS3: A DevOps Driven Approach to Elastic Operations

The File Transfer Service (FTS3) is a distributed data movement service developed at CERN and widely used to transfer data across the Worldwide LHC Computing Grid (WLCG). At Fermilab, FTS3 supports data transfers for multiple experiments, including Intensity Frontier experiments such as DUNE, enabling reliable data movement between WebDAV endpoints in Europe and the Americas.​ At CHEP 2021, we reported on the initial containerized deployment of FTS3 on OKD, the community Kubernetes distribution of Red Hat OpenShift. In this work, we present the subsequent evolution of this deployment, focusing on new operational capabilities introduced to improve scalability, robustness, and long-term maintainability.​ We describe the adoption of more secure and reproducible container build workflows, the integration of DevOps-driven operational practices, and enhancements in monitoring and automation. A key new result is the introduction of horizontal scaling and elastic resource management, allowing FTS3 components to dynamically adapt to workload variations while maintaining service reliability. We also discuss improvements in fault tolerance and operational procedures derived from production experience.​ Finally, we summarize lessons learned from operating FTS3 as a Kubernetes-native service and outline how these developments have improved the resilience and efficiency of data movement operations at Fermilab.

Munoz Flores, Victor Leopoldo [Fermilab]↗

Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles

Twelve layered hybrid organic-inorganic perovskites combining oligoacene derivatives [phenylmethylammonium (PMA), naphthylmethylammonium (NMA), anthrylmethylammonium (AMA), and tetrylmethylammonium (TMA)] and lead halides (Cl - , Br - , and I - anions) are investigated by first-principles density functional theory (DFT), showing broad, rational tunability of band gap, quantum well type, and spin-dependent energy band properties. Six compounds are known from previous syntheses and are used to devise a computational search space for likely low-energy structures. Among the six known compounds, a refined structure is identified for (NMA) 2 ⁢ PbCl 4 and a new, lower-energy structure is suggested for (AMA) 2 ⁢PbCl 4 . The DFT based search methodology is next applied to predict the likely structures for the six unknown compounds. Computationally predicted energy levels for all 12 compounds from spin-orbit coupled hybrid DFT reveal tunable type I quantum well alignments, with frontier orbitals located on the inorganic component, on the organic component, or on both, as controlled by cation and anion selection. In conclusion, several structures spontaneously break local and global inversion symmetry, causing strong spin splitting of the conduction bands [up to 0.12 eV for (PMA) 2 ⁢PbCl 4 ] and showing potential for spin-dependent transport properties and future spintronic and tunable chiroptical applications.

36 MATERIALS SCIENCE↗

Operando methods: A new era of electrochemistry

One of the grand challenges facing electrochemistry is to directly resolve the complex nature of (electro)catalyst active sites and capture real-time “movies” of reaction dynamics, i.e. “watching chemistry in action”. The need for such fundamental understanding has stimulated the development of operando/in situ methods, which have greatly enhanced our ability to identify activity descriptors of electrocatalysts and establish structure–property relationships of energy materials. Here, this review summarizes the frontiers of operando electrochemical liquid-cell scanning transmission electron microscopy and correlative synchrotron X-ray methods, which are complementary tools to comprehensively investigate reaction dynamics across multiple spatiotemporal scales. In an effort to encourage greater adoption of advanced operando methods by the general electrochemistry community, this review points out the need to benchmark electrochemistry in confined and heterogenous liquid environment with minimal beam-induced damage. We anticipate that multimodal operando methods will become indispensable for understanding interfacial reaction mechanisms for the broad chemistry and energy materials communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theoretical underpinnings of CP-violation at the high-energy frontier

We present a general analysis for the discovery potential of CP-violation (CPV) searches in scattering processes at TeV-scale colliders in an effective field theory framework, using the SMEFT basis for higher dimensional operators. In particular, we systematically examine the CP-violating sector of the SMEFT framework in some well motivated limiting cases, based on flavour symmetries of the underlying heavy theory. We show that, under naturality arguments of the underlying new physics (NP) and in the absence of (or suppressed) flavour-changing interactions, there is only a single operator, Q tΦ = Φ † Φ($\overline{q}$ 3 t) $\tilde{\phi}$ which alters the top-Yukawa coupling, that can generate a non-vanishing CP-violating effect from tree-level SM×NP interference terms. We find, however, that CPV from Q tΦ = Φ † Φ($\overline{q}$ 3 t) $\tilde{\phi}$ is expected to be at best of Ο (1%) and, therefore, very challenging if at all measurable at the LHC or other future high-energy colliders. We then conclude that a potentially measurable CP-violating effect of Ο (10%) can arise in high-energy scattering processes only if flavour-changing interactions are present in the underlying NP; in this case a sizable CPV can be generated at the tree-level by pure NP×NP effects and not from SM×NP interference. We provide several examples of CPV at the LHC and at a future e + s - collider to support these statements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

AI in Astrophysics: Tackling Domain Shift, Model Robustness and Uncertainty

Artificial Intelligence (AI) is revolutionizing physics research from probing the large-scale structure of the Universe to modeling subatomic interactions and fundamental forces. Yet, a major challenge persists: AI models trained on simulations or old experiment / astronomical survey often perform poorly when applied to new data exposing issues of dataset (domain) shift, model robustness, and uncertainty in predictions. This talk will introduce common challenges in applying AI across domains and present solutions based on domain adaptation a set of techniques designed to improve model generalization under domain shift. We will cover foundational ideas, practical strategies, and current research frontiers in this area. Through examples in astrophysics, we'll explore how domain adaptation can help bridge the gap between synthetic and real-world data, improve trust in model outputs, and advance scientific discovery.

Ciprijanvoic, Aleksandra [Fermilab] (ORCID:0000000↗

New method for calculating electromagnetic effects in semileptonic beta-decays of mesons

We construct several classes of hadronic matrix elements and relate them to the low-energy constants in Chiral Perturbation Theory that describe the electromagnetic effects in the semileptonic beta decay of the pion and the kaon. We propose to calculate them using lattice QCD, and argue that such a calculation will make an immediate impact to a number of interesting topics at the precision frontier, including the outstanding anomalies in |V us | and the top-row Cabibbo-Kobayashi-Maskawa matrix unitarity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

HPDR: High-Performance Portable Scientific Data Reduction Framework

The rapid growth in scientific data generation is outpacing advancements in computing systems necessary for efficient storage, transfer, and analysis, particularly in the context of exascale computing. With the deployment of first-generation exascale computing systems and next-generation experimental facilities, this gap is widening and necessitates effective data reduction techniques to manage enormous data volumes. Over the past decade, various data reduction methods, including lossless compression, error-controlled lossy compression, and data refactoring, have been developed to accelerate I/O in scientific workflows. Despite significant reductions in data volume, these methods introduce considerable computational overhead, which can become the new bottleneck in data processing. To mitigate this, GPU-accelerated data reduction algorithms have been introduced. However, challenges remain in their integration into exascale workflows, including limited portability across different GPU architectures, substantial memory transfer overhead, and reduced scalability on dense multi-GPU systems. To address these challenges, we propose HPDR, a high-performance and portable data reduction framework. HPDR is designed to enable the execution of state-of-the-art reduction algorithms across diverse processor architectures while reducing memory transfer overhead to 2.3 % of the original, resulting in up to 3.5× faster throughput compared to existing solutions. It also achieves up to 96% of the theoretical speedup in multi-GPU settings. In addition, evaluations on accelerating I/O operations at scale up to 1,024 nodes of the Frontier supercomputer demonstrate that HPDR can achieve up to 103 TB/s reduction throughput, providing up to 4× acceleration in parallel I/O performance compared to existing data reduction routines. This work highlights the potential of HPDR to significantly enhance data reduction efficiency in exascale computing environments.

Chen, Jieyang [University of Oregon]↗

The bright frontiers of microbial metabolic optogenetics

In recent years, light-responsive systems from the field of optogenetics have been applied to several areas of metabolic engineering with remarkable success. By taking advantage of light's high tunability, reversibility, and orthogonality to host endogenous processes, optogenetic systems have enabled unprecedented dynamical controls of microbial fermentations for chemical production, metabolic flux analysis, and population compositions in co-cultures. In this article, we share our opinions on the current state of this new field of metabolic optogenetics. Furthermore, we make the case that it will continue to impact metabolic engineering in increasingly new directions, with the potential to challenge existing paradigms for metabolic pathway and strain optimization as well as bioreactor operation.

59 BASIC BIOLOGICAL SCIENCES↗

Low-energy muon and muonium beam source at Fermilab

We describe a high-efficiency source of muonium that can be transported as a beam in vacuum provides opportunities for fundamental muon and precision physics measurements such as sensitive searches for symmetry violation. Although PSI is currently the world leader, the intense 800-MeV PIP-II linac beam at Fermilab could provide world-class low-energy muon and muonium beams, with unparalleled intensity, driving the next generation of precision muon-based physics experiments at the intensity frontier. However, it is critical to initiate the prerequisite R&D now to prepare for the PIP-II era. A low-energy secondary muon line recently installed in an operating facility (the MeV Test Area, which utilizes the intense 400-MeV Fermilab Linac beam) could support the required R&D, and potentially compete for new physics in the immediate term, if approved. This beamline was developed for μ– and will need to be re-optimized for surface μ+ production and transport, making it also suitable for muon spin rotation physics––a unique research and industrial application for which no U.S. facility exists, and whose facilities are oversubscribed worldwide.

43 PARTICLE ACCELERATORS↗

Iron Based Superconductors at FNAL: Ultra High-Field Superconductor at Low-Cost

The high energy physics community has been asking for a strong push towards the energy frontier beyond the LHC. Unfortunately, large rings are very expensive and with the current state-of-the-art magnet technology(NbTi, Nb 3 Sn and Cuprates),the costs are prohibitive. An emerging technology that has a great potential to provide low-cost conductor with ultra-high-field performance(>20T)is based on a new class of HTS materials discovered in 2008:Iron-Based-Superconductors (IBSs or pnictides). In view of future High Field Magnet(HFM) applications, this project is intended to the development of inexpensive high-T c Iron-Based-Superconductor (IBS) wire with high critical current density(J c > 10 5 A/cm 2 at > 20T/4.2K).

43 PARTICLE ACCELERATORS↗

Visualization at exascale: Making it all work with VTK-m

The VTK-m software library enables scientific visualization on exascale-class supercomputers. Exascale machines are particularly challenging for software development in part because they use GPU accelerators to provide the vast majority of their computational throughput. Algorithmic designs for GPUs and GPU-centric computing often deviate from those that worked well on previous generations of high-performance computers that relied on traditional CPUs. Fortunately, VTK-m provides scientific visualization algorithms for GPUs and other accelerators. VTK-m also provides a framework that simplifies the implementation of new algorithms and adds a porting layer to work across multiple processor types. This paper describes the main challenges encountered when making scientific visualization available at exascale. Here, we document the surprises and obstacles faced when moving from pre-exascale platforms to the final exascale designs and the performance on those systems including scaling studies on Frontier, an exascale machine with over 37,000 AMD GPUs. We also report on the integration of VTK-m with other exascale software technologies. Finally, we show how VTK-m helps scientific discovery for applications such as fusion and particle acceleration that leverage an exascale supercomputer.

97 MATHEMATICS AND COMPUTING↗