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At least 811 records · Page 45

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DOE OSTI2025

Appraising constrained second-order power corrections in HQET with Λ b →Λ c Ι⁢ν

We derive the Λ b →Λ c form factors for the Standard Model and beyond at second order in heavy quark effective theory, applying the recently proposed residual chiral expansion to reduce the set of unknown subsubleading hadronic functions to a single, highly constrained function, that is fully determined by hadron mass parameters at zero recoil. We fit a form factor parametrization based on these results to all available lattice QCD predictions and experimental data. We find that the constrained and predictive structure of the form factors under the residual chiral expansion is in excellent agreement with lattice QCD predictions and experimental data, as well as prior heavy-quark-effective-theory-based fits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

InSituNet: Deep Image Synthesis for Parameter Space Exploration of Ensemble Simulations

We propose InSituNet, a deep learning based surrogate model to support parameter space exploration for ensemble simulations that are visualized in situ. In situ visualization, generating visualizations at simulation time, is becoming prevalent in handling large-scale simulations because of the I/O and storage constraints. However, in situ visualization approaches limit the flexibility of post-hoc exploration because the raw simulation data are no longer available. Although multiple image-based approaches have been proposed to mitigate this limitation, those approaches lack the ability to explore the simulation parameters. Our approach allows flexible exploration of parameter space for large-scale ensemble simulations by taking advantage of the recent advances in deep learning. Specifically, we design InSituNet as a convolutional regression model to learn the mapping from the simulation and visualization parameters to the visualization results. With the trained model, users can generate new images for different simulation parameters under various visualization settings, which enables in-depth analysis of the underlying ensemble simulations. We demonstrate the effectiveness of InSituNet in combustion, cosmology, and ocean simulations through quantitative and qualitative evaluations.

deep learning↗

DOE OSTI2025

Protein-ligand binding affinity prediction using multi-instance learning with docking structures

Recent advances in 3D structure-based deep learning approaches demonstrate improved accuracy in predicting protein-ligand binding affinity in drug discovery. These methods complement physics-based computational modeling such as molecular docking for virtual high-throughput screening. Despite recent advances and improved predictive performance, most methods in this category primarily rely on utilizing co-crystal complex structures and experimentally measured binding affinities as both input and output data for model training. Nevertheless, co-crystal complex structures are not readily available and the inaccurate predicted structures from molecular docking can degrade the accuracy of the machine learning methods. We introduce a novel structure-based inference method utilizing multiple molecular docking poses for each complex entity. Our proposed method employs multi-instance learning with an attention network to predict binding affinity from a collection of docking poses. We validate our method using multiple datasets, including PDBbind and compounds targeting the main protease of SARS-CoV-2. The results demonstrate that our method leveraging docking poses is competitive with other state-of-the-art inference models that depend on co-crystal structures. This method offers binding affinity prediction without requiring co-crystal structures, thereby increasing its applicability to protein targets lacking such data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Design and Experimental Demonstration of an Additive Manufactured Smart Oxy-Methane Burner for High Pressure and Supercritical Combustion

Pressurized oxy combustion-based systems can improve efficiency by recovering latent heat of the steam in the Flue Gas and achieving 90% CO2 capture. In addition, the novel Directly Heated Supercritical Carbon Dioxide (DH-SCO2) power cycles can achieve high thermal efficiencies and provide nearly full carbon capture. Additionally, due to the reduction of flue gas at higher pressure, smaller system size and capital cost reductions are also possible. Recent thermodynamic analysis of the DH-SCO2 cycle performed by the UTEP research team shows that combustion conditions in the vicinity of 300 bar pressure and 1000-1400 K temperature allow for relatively high system efficiencies while operating within the limit of available combustor materials. However, the realization of a directly heated supercritical power cycle requires combustion systems to operate in supercritical conditions and at temperature far below the blowout limit of conventional flames (above 1500 K). The thermodynamic properties along with the combustion properties and kinetics are unexplored at such conditions. Additionally, the interaction of the supercritical environment with energy components is also unknown. High-pressure combustion tests are performed using a smart burner at some intermediate pressure ranges (<20 bar) to help minimize these knowledge gaps. The knowledge obtained from the high-pressure test will assist in understanding the combustion chamber pressurization mechanism, ignition and flame behavior at the elevated pressure. The obtained data will act as a systematic first step in testing at higher pressures of 100 and 300 bar pressures.The primary purpose of this Dissertation is to demonstrate the operability of a low NOx smart burner for oxy-methane combustion at high pressure (< 20 bar) and scalable up to supercritical conditions. A shear co-axial smart burner is designed with a real-time temperature monitoring capability to understand the burner face interaction at high-pressure conditions. In addition, the burner has four independent injection ports to allow the independent injection of fuel and dilution gases in the combustor. The maximum operating capability of the burner is 575 kWth. The burner was fabricated using a Laser Powder Bed Fusion process with Nickel Alloy 718. A powder removal technology was invented comprising ultrasonic vibration, liquid nitrogen exposure and media blasting to remove powders from internal channels of the burner. The burner operability tests are performed in the high-pressure combustor and the swirl combustor. The high-pressure combustor was used to investigate the burner operability and thermal soak back at different pressurized conditions. The experimental tests in high-pressure combustor up to 275 kWth input resulted in 16.5 bar chamber pressure and 198°C thermal soaks back to the burner. The burner was capable of providing the required thermal input within a 3% deviation range. In addition, soot formation occurred at high-pressure tests. The swirl combustor was used to observe the flame stability of the burner. Flame lift-off was observed for jet velocities above 450 m/s. Additionally, lift-off decreased for low co-flow velocities. CO2 dilution experiments showed increased flame instabilities for all conditions above 50% dilution ratios. At lower thermal inputs, partial flame blow-offs occurred for dilution ratios above 50%. All conditions significantly reduced the flame temperature and increased the flame lift-off height. Finally, a 2nd generation AM smart burner was designed using the knowledge from the 1st generation burner experiments. The 2nd generation burner incorporated two sets of swirlers with 0.9 swirl no. A cooling system was also designed for long-duration tests at higher pressures. The thermal input and division of the burner's power are kept the same as the 1st generation burner. The burner is to be fabricated using nickel-alloy 718 for high-pressure handling capability. The design can sustain at high-pressure conditions up to 100 bar.

Islam, Md Nawshad Arslan↗

DOE OSTI2023

Connecting People to Data: Enabling Data Connected Communities through Enhancements to the Geothermal Data Repository: Preprint

The Department of Energy's (DOE) Geothermal Data Repository (GDR) has implemented a series of new features designed to connect people to data. These features, which are based on feedback from the GDR user community and surveys of the greater geothermal research community, are designed to improve data quality and empower members of all communities to better engage with geothermal data resources by providing universal access to data and by improving the connections between data providers, subject matter experts, and the communities of people using GDR data. This paper will explore some of the recent enhancements made to the GDR to improve data discoverability, reduce submission time, and result in better quality data submissions. These improvements include the ability for users to save a list of their favorite datasets, search for insight into geothermal datasets or data availability, or sign up to receive notifications of future updates to specific datasets. These improvements aim to enhance the overall user experience of the GDR while further connecting communities to the data they need to inform decisions, advance geothermal research, and develop innovative solutions to local energy problems.

DOE↗

DOE OSTI2023

Connecting People to Data: Enabling Data Connected Communities through Enhancements to the Geothermal Data Repository

access↗

DOE OSTI2024

Frequency Stability Enhancement in a Fully Solar Power Grid: A Case Study on the Saudi Model

Recently, renewable energy sources (RES) such as solar photovoltaic (PV) have been recognized for their significant potential. Several studies have explored the issue of frequency stability with high RES penetration. A significant observation related to this issue is the decline in the weighted short circuit ratio (WSCR), which has the potential to adversely affect system stability. This research uniquely focuses on the gradual transition of the Saudi Electricity Company (SEC) system to a fully integrated solar PV grid, offering insight and methodology that can be adapted for other power systems. While a variety of mitigation methods are available, synchronous condensers (SC) were used in this study to stabilize grid frequency, and their implementation has been shown to improve the overall performance of the system. In response to the observed decline in WSCR, a comprehensive short circuit analysis was applied across all regions in the Saudi power grid model to evaluate the reduction in short circuit power and highlight areas requiring enhancement. Finally, scenarios illustrating frequency response with a gradual increase in SCR were analyzed, with the objective of establishing a stable, fully solar PV power system that is resilient to sudden power grid disturbances.

14 SOLAR ENERGY↗

DOE OSTI2022

Leaf microscopy applications in photosynthesis research: identifying the gaps

Abstract Leaf imaging via microscopy has provided critical insights into research on photosynthesis at multiple junctures, from the early understanding of the role of stomata, through elucidating C4 photosynthesis via Kranz anatomy and chloroplast arrangement in single cells, to detailed explorations of diffusion pathways and light utilization gradients within leaves. In recent decades, the original two-dimensional (2D) explorations have begun to be visualized in three-dimensional (3D) space, revising our understanding of structure–function relationships between internal leaf anatomy and photosynthesis. In particular, advancing new technologies and analyses are providing fresh insight into the relationship between leaf cellular components and improving the ability to model net carbon fixation, water use efficiency, and metabolite turnover rate in leaves. While ground-breaking developments in imaging tools and techniques have expanded our knowledge of leaf 3D structure via high-resolution 3D and time-series images, there is a growing need for more in vivo imaging as well as metabolite imaging. However, these advances necessitate further improvement in microscopy sciences to overcome the unique challenges a green leaf poses. In this review, we discuss the available tools, techniques, challenges, and gaps for efficient in vivo leaf 3D imaging, as well as innovations to overcome these difficulties.

Plant Sciences↗

DOE OSTI2021

Bottomonium suppression in an open quantum system using the quantum trajectories method

We solve the Lindblad equation describing the Brownian motion of a Coulombic heavy quark-antiquark pair in a strongly coupled quark-gluon plasma using the highly efficient Monte Carlo wave-function method. The Lindblad equation has been derived in the framework of pNRQCD and fully accounts for the quantum and non-Abelian nature of the system. The hydrodynamics of the plasma is realistically implemented through a 3+1D dissipative hydrodynamics code. We compute the bottomonium nuclear modification factor and compare with the most recent LHC data. The computation does not rely on any free parameter, as it depends on two transport coefficients that have been evaluated independently in lattice QCD. Our final results, which include late-time feed down of excited states, agree well with the available data from LHC 5.02 TeV PbPb collisions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The protist Aurantiochytrium has universal subtelomeric rDNAs and is a host for mirusviruses

Viruses are the most abundant biological entities in the world's oceans, where they play important ecological and biogeochemical roles. Metagenomics is revealing new groups of eukaryotic viruses, although disconnected from known hosts. Among these are the recently described mirusviruses, which share some similarities with herpesviruses.50 years ago, "herpes-type" viral particles were found in a thraustochytrid member of the labyrinthulomycetes, a diverse group of abundant and ecologically important marine eukaryotes, but could not be further characterized by methods then available. Long-read sequencing has allowed us to connect the biology of mirusviruses and thraustochytrids. We sequenced the genome of the genetically tractable model thraustochytrid Aurantiochytrium limacinum ATCC MYA-1381 and found that its 26 linear chromosomes have an extraordinary configuration. Subtelomeric ribosomal DNAs (rDNAs) found at all chromosome ends are interspersed with long repeated sequence elements denoted as long repeated-telomere and rDNA spacers (LORE-TEARS). We identified two genomic elements that are related to mirusvirus genomes. The first is a ~300-kbp episome (circular element 1 [CE1]) present at a high copy number. Strikingly, the second, distinct, mirusvirus-like element is integrated between two sets of rDNAs and LORE-TEARS at the left end of chromosome 15 (LE-Chr15). Similar to metagenomically derived mirusviruses, these putative A. limacinum mirusviruses have a virion module related to that of herpesviruses along with an informational module related to nucleocytoplasmic large DNA viruses (NCLDVs). CE1 and LE-Chr15 bear striking similarities to episomal and endogenous latent forms of herpesviruses, respectively, and open new avenues of research into marine virus-host interactions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Analysis of Vector Particle-In-Cell (VPIC) memory usage optimizations on cutting-edge computer architectures

Vector Particle-In-Cell (VPIC) is one of the fastest plasma simulation codes in the world, with particle numbers ranging from one trillion on the first petascale system, Roadrunner, to ten trillion particles on the more recent Blue Waters supercomputer. As supercomputers continue to grow rapidly in size, so too does the gap between computing capability and memory capability. Current memory systems limit VPIC simulations greatly as the maximum number of particles that can be simulated directly depends on the available memory. In this study, we present a suite of VPIC memory optimizations (i.e., particle weight, half-precision, and fixed-point optimizations) that enable a significant increase in the number of particles in VPIC simulations. Here, we assess the optimizations’ impact on memory and runtime performance for a suite of cutting-edge computer architectures such has the NVIDIA V100 GPU, the IBM Power9, and the Fujitsu A64FX architectures. Our optimizations enable a 31.25% reduction in memory usage and up to 40% increase in the number of particles. This paper extends our work on developing particle storage format optimizations Tan et al.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Versatile tape-drive target for high-repetition-rate laser-driven proton acceleration

We present the development and characterization of a high-stability, multi-material, multi-thickness tape-drive target for laser-driven acceleration at repetition rates of up to 100 Hz. The tape surface position was measured to be stable on the sub-micrometre scale, compatible with the high-numerical aperture focusing geometries required to achieve relativistic intensity interactions with the pulse energy available in current multi-Hz and near-future higher repetition-rate lasers ( > kHz). Long-term drift was characterized at 100 Hz demonstrating suitability for operation over extended periods. The target was continuously operated at up to 5 Hz in a recent experiment for 70,000 shots without intervention by the experimental team, with the exception of tape replacement, producing the largest data-set of relativistically intense laser–solid foil measurements to date. This tape drive provides robust targetry for the generation and study of high-repetition-rate ion beams using next-generation high-power laser systems, also enabling wider applications of laser-driven proton sources.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Nitroarene Photoactivation Promotes Oxidative Deconstruction of Olefinic Polymers

Photoactivation of nitroarenes has been recently reported to induce the transformation of alkenyl bonds into carbonyl functionalities. Capitalizing on this unique photochemical mechanism, this study explores the use of nitroarenes to achieve oxidative cleavage of olefinic polymers under visible light irradiation. The degradation of various olefinic polymers, including commercially available polybutadiene, polynorbornene, both linear and cyclic poly(phenylacetylene), as well as backbone-modified polyacrylates with alkenyl functionality was investigated. To elucidate the efficacy of this methodology, a series of nitroarene derivatives bearing variable substituents were screened for their degradative efficiency on polybutadiene. Varying nitroarene stoichiometry, reaction temperature, and pos-treaction workup conditions were investigated to optimize degradation conditions. Furthermore, the results demonstrated that photoexcited nitroarenes enable efficient oxidative degradation of olefinic polymers in a safe and sustainable manner, providing a novel strategy for mild macromolecular deconstruction.

Bond cleavage↗

DOE OSTI2025

A genomic view of Earth’s biomes

Microorganisms are essential to all life on Earth through critical roles in key biological processes and diverse interactions with other organisms that shape ecosystems, drive biogeochemical cycles and influence both human health and environmental health. High-throughput sequencing from environmental samples has revolutionized the understanding of microbial diversity and functions. With vast amounts of genomes now available across Earth’s biomes, these data provide a blueprint of microbial life that can be harnessed for a more holistic understanding of microbiome structure and function across the various ecosystems on Earth. Here we review the application of genome-centric approaches, including recent advances in single-cell sequencing and functional profiling, to survey microbial and viral diversity. Furthermore, we highlight some of the most impactful evolutionary and functional discoveries, explore the spatial diversity and temporal dynamics of microorganisms across diverse environments, and discuss genome-enabled insights into host-associated microorganisms.

Ecology↗

DOE OSTI2022

The 2022 magneto-optics roadmap

Abstract Magneto-optical (MO) effects, viz. magnetically induced changes in light intensity or polarization upon reflection from or transmission through a magnetic sample, were discovered over a century and a half ago. Initially they played a crucially relevant role in unveiling the fundamentals of electromagnetism and quantum mechanics. A more broad-based relevance and wide-spread use of MO methods, however, remained quite limited until the 1960s due to a lack of suitable, reliable and easy-to-operate light sources. The advent of Laser technology and the availability of other novel light sources led to an enormous expansion of MO measurement techniques and applications that continues to this day (see section 1). The here-assembled roadmap article is intended to provide a meaningful survey over many of the most relevant recent developments, advances, and emerging research directions in a rather condensed form, so that readers can easily access a significant overview about this very dynamic research field. While light source technology and other experimental developments were crucial in the establishment of today’s magneto-optics, progress also relies on an ever-increasing theoretical understanding of MO effects from a quantum mechanical perspective (see section 2), as well as using electromagnetic theory and modelling approaches (see section 3) to enable quantitatively reliable predictions for ever more complex materials, metamaterials, and device geometries. The latest advances in established MO methodologies and especially the utilization of the MO Kerr effect (MOKE) are presented in sections 4 (MOKE spectroscopy), 5 (higher order MOKE effects), 6 (MOKE microscopy), 8 (high sensitivity MOKE), 9 (generalized MO ellipsometry), and 20 (Cotton–Mouton effect in two-dimensional materials). In addition, MO effects are now being investigated and utilized in spectral ranges, to which they originally seemed completely foreign, as those of synchrotron radiation x-rays (see section 14 on three-dimensional magnetic characterization and section 16 on light beams carrying orbital angular momentum) and, very recently, the terahertz (THz) regime (see section 18 on THz MOKE and section 19 on THz ellipsometry for electron paramagnetic resonance detection). Magneto-optics also demonstrates its strength in a unique way when combined with femtosecond laser pulses (see section 10 on ultrafast MOKE and section 15 on magneto-optics using x-ray free electron lasers), facilitating the very active field of time-resolved MO spectroscopy that enables investigations of phenomena like spin relaxation of non-equilibrium photoexcited carriers, transient modifications of ferromagnetic order, and photo-induced dynamic phase transitions, to name a few. Recent progress in nanoscience and nanotechnology, which is intimately linked to the achieved impressive ability to reliably fabricate materials and functional structures at the nanoscale, now enables the exploitation of strongly enhanced MO effects induced by light–matter interaction at the nanoscale (see section 12 on magnetoplasmonics and section 13 on MO metasurfaces). MO effects are also at the very heart of powerful magnetic characterization techniques like Brillouin light scattering and time-resolved pump-probe measurements for the study of spin waves (see section 7), their interactions with acoustic waves (see section 11), and ultra-sensitive magnetic field sensing applications based on nitrogen-vacancy centres in diamond (see section 17). Despite our best attempt to represent the field of magneto-optics accurately and do justice to all its novel developments and its diversity, the research area is so extensive and active that there remains great latitude in deciding what to include in an article of this sort, which in turn means that some areas might not be adequately represented here. However, we feel that the 20 sections that form this 2022 magneto-optics roadmap article, each written by experts in the field and addressing a specific subject on only two pages, provide an accurate snapshot of where this research field stands today. Correspondingly, it should act as a valuable reference point and guideline for emerging research directions in modern magneto-optics, as well as illustrate the directions this research field might take in the foreseeable future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Gravitational Waves and Proton Decay: Complementary Windows into Grand Unified Theories

Proton decay is a smoking gun signature of grand unified theories (GUTs). Searches by Super-Kamiokande have resulted in stringent limits on the GUT symmetry-breaking scale. The large-scale multipurpose neutrino experiments DUNE, Hyper-Kamiokande, and JUNO will either discover proton decay or further push the symmetry-breaking scale above 10 16 GeV. Another possible observational consequence of GUTs is the formation of a cosmic string network produced during the breaking of the GUT to the standard model gauge group. The evolution of such a string network in the expanding Universe produces a stochastic background of gravitational waves which will be tested by a number of gravitational wave detectors over a wide frequency range. We demonstrate the nontrivial complementarity between the observation of proton decay and gravitational waves produced from cosmic strings in determining SO(10) GUT-breaking chains. We show that such observations could exclude SO(10) breaking via flipped SU(5) × U(1) or standard SU(5), while breaking via a Pati-Salam intermediate symmetry, or standard SU(5) × U(1), may be favored if a large separation of energy scales associated with proton decay and cosmic strings is indicated. We note that recent results by the NANOGrav experiment have been interpreted as evidence for cosmic strings at a scale of ~10 14 GeV. This would strongly point toward the existence of GUTs, with SO(10) being the prime candidate. We show that the combination with already available constraints from proton decay allows us to identify preferred symmetry-breaking routes to the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

The genome of jojoba ( Simmondsia chinensis ): A taxonomically isolated species that directs wax ester accumulation in its seeds

Seeds of the desert shrub, jojoba ( Simmondsia chinensis ), are an abundant, renewable source of liquid wax esters, which are valued additives in cosmetic products and industrial lubricants. Jojoba is relegated to its own taxonomic family, and there is little genetic information available to elucidate its phylogeny. Here, we report the high-quality, 887-Mb genome of jojoba assembled into 26 chromosomes with 23,490 protein-coding genes. The jojoba genome has only the whole-genome triplication (γ) shared among eudicots and no recent duplications. These genomic resources coupled with extensive transcriptome, proteome, and lipidome data helped to define heterogeneous pathways and machinery for lipid synthesis and storage, provided missing evolutionary history information for this taxonomically segregated dioecious plant species, and will support efforts to improve the agronomic properties of jojoba.

Sturtevant, Drew↗

DOE OSTI2022

Validating Synthetic Galaxy Catalogs for Dark Energy Science in the LSST Era

Large simulation efforts are required to provide synthetic galaxy catalogs for ongoing and upcoming cosmology surveys. These extragalactic catalogs are being used for many diverse purposes covering a wide range of scientific topics. In order to be useful, they must offer realistically complex information about the galaxies they contain. Hence, it is critical to implement a rigorous validation procedure that ensures that the simulated galaxy properties faithfully capture observations and delivers an assessment of the level of realism attained by the catalog. We present here a suite of validation tests that have been developed by the Rubin Observatory Legacy Survey of Space and Time (LSST) Dark Energy Science Collaboration (DESC). We discuss how the inclusion of each test is driven by the scientific targets for static ground-based dark energy science and by the availability of suitable validation data. The validation criteria that are used to assess the performance of a catalog are flexible and depend on the science goals. We illustrate the utility of this suite by showing examples for the validation of cosmoDC2, the extragalactic catalog recently released for the LSST DESC second Data Challenge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗