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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Generalised quantised spiral beams

A generalisation is found of previously known quantised spiral beams in the form of closed non-self-intersecting plane curves. An analytic expression is obtained for the distributions of the complex amplitudes of the fields of these beams. It is shown that the intensity of such light fields can reach zeros on the generating curve and the generalisation allows the number of zeros to be controlled inside the closed curves, which is important for applied problems. The issue of the extremal properties of the orbital angular momentum of generalised quantised spiral beams is investigated. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Structural basis for cancer immunotherapy by the first-in-class checkpoint inhibitor ipilimumab

The rational modulation of the immune response with biologics represents one of the most promising and active areas for the realization of new therapeutic strategies. In particular, the use of function blocking monoclonal antibodies targeting checkpoint inhibitors such as CTLA-4 and PD-1 have proven to be highly effective for the systemic activation of the human immune system to treat a wide range of cancers. Ipilimumab is a fully human antibody targeting CTLA-4 that received FDA approval for the treatment of metastatic melanoma in 2011. Ipilimumab is the first-in-class immunotherapeutic for blockade of CTLA-4 and significantly benefits overall survival of patients with metastatic melanoma. Understanding the chemical and physical determinants recognized by these mAbs provides direct insight into the mechanisms of pathway blockade, the organization of the antigen–antibody complexes at the cell surface, and opportunities to further engineer affinity and selectivity. Here, we report the 3.0 Å resolution X-ray crystal structure of the complex formed by ipilimumab with its human CTLA-4 target. This structure reveals that ipilimumab contacts the front β-sheet of CTLA-4 and intersects with the CTLA-4:Β7 recognition surface, indicating that direct steric overlap between ipilimumab and the B7 ligands is a major mechanistic contributor to ipilimumab function. The crystallographically observed binding interface was confirmed by a comprehensive cell-based binding assay against a library of CTLA-4 mutants and by direct biochemical approaches. This structure also highlights determinants responsible for the selectivity exhibited by ipilimumab toward CTLA-4 relative to the homologous and functionally related CD28.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Unraveling submicron-scale mechanical heterogeneity by three-dimensional X-ray microdiffraction

Shear banding is a ubiquitous phenomenon of severe plastic deformation, and damage accumulation in shear bands often results in the catastrophic failure of a material. Despite extensive studies, the microscopic mechanisms of strain localization and deformation damage in shear bands remain elusive due to their spatial-temporal complexities embedded in bulk materials. Here we conducted synchrotron-based X-ray microdiffraction (μXRD) experiments to map out the 3D lattice strain field with a submicron resolution around fatigue shear bands in a stainless steel. Both in situ and postmortem μXRD results revealed large lattice strain gradients at intersections of the primary and secondary shear bands. Such strain gradients resulted in severe mechanical heterogeneities across the fatigue shear bands, leading to reduced fatigue limits in the high-cycle regime. The ability to spatially quantify the localized strain gradients with submicron resolution through μXRD opens opportunities for understanding the microscopic mechanisms of damage and failure in bulk materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bivalent recognition of fatty acyl-CoA by a human integral membrane palmitoyltransferase

S-acylation, also known as palmitoylation, is the most abundant form of protein lipidation in humans. This reversible posttranslational modification, which targets thousands of proteins, is catalyzed by 23 members of the DHHC family of integral membrane enzymes. DHHC enzymes use fatty acyl-CoA as the ubiquitous fatty acyl donor and become autoacylated at a catalytic cysteine; this intermediate subsequently transfers the fatty acyl group to a cysteine in the target protein. Protein S-acylation intersects with almost all areas of human physiology, and several DHHC enzymes are considered as possible therapeutic targets against diseases such as cancer. These efforts would greatly benefit from a detailed understanding of the molecular basis for this crucial enzymatic reaction. Here, in this study, we combine X-ray crystallography with all-atom molecular dynamics simulations to elucidate the structure of the precatalytic complex of human DHHC20 in complex with palmitoyl CoA. The resulting structure reveals that the fatty acyl chain inserts into a hydrophobic pocket within the transmembrane spanning region of the protein, whereas the CoA headgroup is recognized by the cytosolic domain through polar and ionic interactions. Biochemical experiments corroborate the predictions from our structural model. We show, using both computational and experimental analyses, that palmitoyl CoA acts as a bivalent ligand where the interaction of the DHHC enzyme with both the fatty acyl chain and the CoA headgroup is important for catalytic chemistry to proceed. This bivalency explains how, in the presence of high concentrations of free CoA under physiological conditions, DHHC enzymes can efficiently use palmitoyl CoA as a substrate for autoacylation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Photoisomerization transition state manipulation by entangled two-photon absorption

Significance Entangled two-photon absorption has attracted considerable interest due to its potential applications for low–photon flux spectroscopy and microscopy. The entanglement parameters in the twin-photon state can be exploited to control two-photon excitation processes. Here we demonstrate that photon entanglement provides a powerful novel control knob for the nuclear wave packets in an optically dark electronic state. We show that the transition states in the trans–cis photoisomerization of azobenzene, initiated by an entangled two-photon absorption process, can be manipulated significantly by entangled light. These effects can be monitored experimentally by coherent stimulated X-ray Raman signals which reveal electronic coherences during the passage through conical intersections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Impact of bioenergy feedstock carbon farming on sustainable aviation fuel viability in the United States

Biomass-derived sustainable aviation fuel holds significant potential for decarbonizing the aviation sector. Its long-term viability depends on crop choice, longevity of soil organic carbon (SOC) sequestration, and the biomass-to-biojet fuel conversion efficiency. We explored the impact of fuel price and SOC value on viable biojet fuel production scale by integrating an agroecosystem model with a field-to-biojet fuel production process model for 1,4-dimethylcyclooctane (DMCO), a representative high-performance biojet fuel molecule, from Miscanthus, sorghum, and switchgrass. Assigning monetary value to SOC sequestration results in substantially different outcomes than an increased fuel selling price. If SOC accumulation is valued at $185/ton CO 2 , planting Miscanthus for conversion to DMCO would be economically cost-competitive across 66% of croplands across the continental United States (US) by 2050 if conventional jet fuel remains at $0.74/L (in 2020 US dollars). Cutting the SOC sequestration value in half reduces the viable area to 54% of cropland, and eliminating any payment for SOC shrinks the viable area to 16%. If future biojet fuel prices increase to $1.24/L-Jet A-equivalent, 48 to 58% of the total cultivated land in the United States could support a more diverse set of feedstocks including Miscanthus, sorghum, or switchgrass. Among these options, only 8–14% of the area would be suitable exclusively for Miscanthus cultivation. These findings highlight the intersection of natural solutions for carbon removal and the use of deep-rooted feedstocks for biofuels and biomanufacturing. The results underscore the need to establish clear and consistent values for SOC sequestration to enable the future bioeconomy.

09 BIOMASS FUELS↗
DOE OSTI2025

Audible enclaves crafted by nonlinear self-bending ultrasonic beams

Delivering audible content to a targeted listener without disturbing others is paramount in audio engineering. However, achieving this goal has long been challenging due to the diffraction of low-frequency (long-wavelength) audio waves in linear acoustics. Here, we introduce an approach for creating remote audio spots, dubbed audible enclaves, by harnessing the local nonlinear interaction of two self-bending ultrasonic beams with distinct spectra. The self-bending ultrasonic beams created by acoustic metasurfaces, though inaudible, can bypass obstacles such as human heads. At their intersection behind obstacles, highly localized audible enclaves are formed due to the local nonlinear interactions. Additionally, we demonstrate the ultrabroadband capabilities of our metasurface-based implementation both numerically and experimentally, spanning from 125 Hz to 4 kHz (6 octave bands), covering the majority of the audible frequency range. The practicality of our proposed technique is underscored by its compact implementation size (0.16 m, equivalent to 0.06 wavelengths at 125 Hz), as well as its robust performance under wideband transient audio signal excitation and in a common room with reverberations. Our proposed audible enclaves hold significant potential for various applications in advanced audio engineering, including private speech communications, immersive spatial audio reproduction, and high-resolution sound/quiet zone control.

Science & Technology - Other Topics↗
DOE OSTI2026

What is quantum biology?

Quantum biology is the field at the intersection of quantum-related physics and the biology of living systems. The goal of the field is to determine if quantum phenomena underpin biological function at the macroscale. Such results, supported by compelling experimental evidence, will be important because they will show how quantum effects can have functional relevance, even in very complex and nominally classical systems. Here, we attempt to define the scope of quantum biology with a forward-facing view to help focus the research agenda. To that end, we propose open questions fundamental to consolidating the field of quantum biology. These open questions highlight the importance of developing suitable probes at the quantum scale, the possibility that classical biological machinery might simply mimic quantum systems, and of elucidating the ways quantum function can be amplified to the macroscale.

coherence↗
DOE OSTI2022

Analytic gradients for compressed multistate pair-density functional theory

Photochemical reactions often involve states that are closely coupled due to near degeneracies, for example by proximity to conical intersections. Therefore, a multistate method is used to accurately describe these states; for example, ordinary perturbation theory is replaced by quasidegenerate perturbation theory. Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to approximate the full dynamical correlation energy of strongly correlated systems, and we recently proposed compressed multistate pair-density functional theory (CMS-PDFT) to treat closely coupled states. In the present paper, we report the implementation of analytic gradients for CMS-PDFT in both OpenMolcas and PySCF, and here we illustrate the use of these gradients by applying the method to the excited states of formaldehyde and phenol.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Effective interdisciplinary collaboration between statisticians and other subject matter experts

Progress and innovative solutions to challenging problems often come at the intersection of multiple disciplines. Statisticians frequently are presented with opportunities to participate on or lead interdisciplinary teams, where how well their contributions are received is a function of their effectiveness as collaborators. In this article, we outline six fundamentals for effective collaboration: respect, shared common goals, trust, commitment, intercommunication, and execution. We focus on how these core aspects of a successful collaboration can be encouraged by statisticians. Through an example, we illustrate how problems can arise when some of the key components are missing and what strategies can be used to mitigate problems. Lastly, we describe how early career statisticians can work to improve their collaboration skills to improve their impact on teams with diverse backgrounds.

42 ENGINEERING↗
DOE OSTI2017

Homoclinic tangles in the DIII-D tokamak from the map equations in natural canonical coordinates*

Trajectories of magnetic field lines are a 1½ degree of freedom Hamiltonian system. The unperturbed separatrix and the perturbed separatrix in a divertor tokamak are fundamentally different. Magnetic asymmetries cause the separatrix to form extremely complicated structures known as homoclinic tangles. After each toroidal circuit, the perturbed separatrix manifolds meet in a fixed poloidal plane and intersect to form homoclinic tangle in order to preserve the topological invariants. This tangle becomes extremely complicated as the magnetic field lines take more and more toroidal turns. This effect is most pronounced near the X-point. The homoclinic tangles of the DIII-D tokamak separatrix from the magnetic perturbation representing the peeling-ballooning modes are studied. The homoclinic tangles can have important implications for the edge physics in divertor tokamaks.

Punjabi, Alkesh↗
DOE OSTI2017

Performance of Different “Lab-On-Chip” Geometries for Making Double Emulsions to Form Polystyrene Shells

Fluid properties and the geometry of lab-on-chip (LOC) designs together affect the formation of double emulsions for making inertial confinement fusion targets. Critical fluid properties include the fluids’ velocities and interfacial tension—a coupled effect that is best characterized by the capillary number (Ca)—and the relative volumetric flow rates (φ). The important geometry of the LOC is the orientation of the channels where they intersect (junction) and the spacing between successive junctions. T-junctions and focus-flow devices were tested. The latter geometry of a double cross (focus flow) performed better: single-emulsion droplets were formed over a wide range of fluid parameters (0.03 < φ < 0.17 and 0.0003 < Ca < 0.001) at the first junction, and double emulsions were formed over a more limited range (φ > 0.5 and Ca < 0.4) at the second junction. A LOC design using the focus-flow design formed water–oil–water (W/O/W) double emulsions with the oil phase containing polystyrene. The double emulsions yielded shells with an outer dimension ranging from 2.3±0.07 mm to 4.3±0.23 mm and a wall thickness ranging from 30 μm to 1.6 mm. Thus, the value of the flow-rate ratio at the second junction provided the most-effective parameter for controlling the inner diameter, outer diameter, and wall thickness of the shell.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Coupling Shared E-scooters and Public Transit: A Spatial and Temporal Analysis

The integration of shared e-scooters with public transit is a promising solution for urban mobility's first/last-mile challenge. This study explores spatiotemporal factors influencing this integration, using 35-day e-scooter trip data from Chicago. Employing a random-effect negative binomial approach, we modeled the frequency of e-scooter trips to access/egress to/from bus stops and train stations. Results indicate that weather conditions, design features like intersection density, and multimodal network density significantly influence usage. The transit system characteristics such as service frequency have a positive effect on the integration of e-scooters and trains while a similar effect for bus and e-scooter integration was not significant. Furthermore, safety-related variables such as accident and crime rates as well as demographic characteristics were also revealed to be significant factors in our study. These findings offer vital insights to urban planners and policymakers for infrastructure, safety enhancements, and interventions to encourage efficient e-scooter-public transit integration.

Chicago↗
DOE OSTI2019

Energy storage design considerations for an MVDC power system

The U.S. Navy is investing in the creation of new technologies that broaden warship capabilities and maintain U.S. naval superiority. Specifically, Naval Sea Systems Command (NAVSEA) is supporting the development of power systems technologies that enable the Navy to realise an all-electric warship. A concern to fielding an all-electric power system architecture includes minimising the size of energy storage systems (ESS) while maintaining the response times necessary to support potential pulsed loads. This work explores the trade-off between energy storage size requirements (i.e. mass) and performance (i.e. peak power, energy storage, and control bandwidth) in the context of a power system architecture that meets the needs of the U.S. Navy. In this work, the simulated time domain responses of a representative power system were evaluated under different loading conditions and control parameters, and the findings were considered in conjunction with sizing constraints of and estimated specific power and energy densities of various storage technologies. The simulation scenarios were based on representative operational vignettes, and a Ragone plot was used to illustrate the intersection of potential energy storage sizing with the energy and power density requirements of the system. Furthermore, the energy storage control bandwidth requirements were evaluated by simulation for different loading scenarios. Two approaches were taken to design an ESS: one based only on time domain power and energy requirements from simulation and another based on bandwidth (specific frequency) limitations of various technologies.

25 ENERGY STORAGE↗
DOE OSTI2018

Roadmap of ultrafast x-ray atomic and molecular physics

X-ray free-electron lasers (XFELs) and table-top sources of x-rays based upon high harmonic generation (HHG) have revolutionized the field of ultrafast x-ray atomic and molecular physics, largely due to an explosive growth in capabilities in the past decade. XFELs now provide unprecedented intensity (10 20 W cm -2 ) of x-rays at wavelengths down to ~1 Ångstrom, and HHG provides unprecedented time resolution (~50 attoseconds) and a correspondingly large coherent bandwidth at longer wavelengths. For context, timescales can be referenced to the Bohr orbital period in hydrogen atom of 150 attoseconds and the hydrogen-molecule vibrational period of 8 femtoseconds; wavelength scales can be referenced to the chemically significant carbon K-edge at a photon energy of ~280 eV (44 Ångstroms) and the bond length in methane of ~1 Ångstrom. With these modern x-ray sources one now has the ability to focus on individual atoms, even when embedded in a complex molecule, and view electronic and nuclear motion on their intrinsic scales (attoseconds and Ångstroms). These sources have enabled coherent diffractive imaging, where one can image non-crystalline objects in three dimensions on ultrafast timescales, potentially with atomic resolution. The unprecedented intensity available with XFELs has opened new fields of multiphoton and nonlinear x-ray physics where behavior of matter under extreme conditions can be explored. The unprecedented time resolution and pulse synchronization provided by HHG sources has kindled fundamental investigations of time delays in photoionization, charge migration in molecules, and dynamics near conical intersections that are foundational to AMO physics and chemistry. This roadmap coincides with the year when three new XFEL facilities, operating at Ångstrom wavelengths, opened for users (European XFEL, Swiss-FEL and PAL-FEL in Korea) almost doubling the present worldwide number of XFELs, and documents the remarkable progress in HHG capabilities since its discovery roughly 30 years ago, showcasing experiments in AMO physics and other applications. Here in this paper, we capture the perspectives of 17 leading groups and organize the contributions into four categories: ultrafast molecular dynamics, multidimensional x-ray spectroscopies; high-intensity x-ray phenomena; attosecond x-ray science.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals

Abstract Nonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in shaping the outcomes of photochemical reactions. Using the photodissociation of LiF as a model, this theoretical study explores the application of gas phase nonresonant ultrafast x-ray scattering to map nonadiabatic transitions at an avoided crossing, utilizing the part of the scattering signal that probes electronic coherence directly. The presented scattering signals are rotationally averaged and calculated from two- rather than one-electron (transition) densities, which inherently accounts for all possible electronic transitions driven by the x-ray photon. This approach provides quantitative predictions of the experimental signals, thereby facilitating future experimental endeavors to observe nonadiabatic effects and coherent electron dynamics with ultrafast x-ray scattering.

Optics↗
DOE OSTI2022

Plasma breakdown in bubbles passing between two pin electrodes

The ignition of plasmas in liquids has applications from medical instrumentation to manipulation of liquid chemistry. Formation of plasmas directly in a liquid often requires prohibitively large voltages to initiate breakdown. Producing plasma streamers in bubbles submerged in a liquid with higher permittivity can significantly lower the voltage needed to initiate a discharge by reducing the electric field required to produce breakdown. The proximity of the bubble to the electrodes and the shape of the bubbles play critical roles in the manner in which the plasma is produced in, and propagates through, the bubble. In this paper, we discuss results from a three-dimensional direct numerical simulation (DNS) used to investigate the shapes of bubbles formed by injection of air into water. Comparisons are made to results from a companion experiment. A two-dimensional plasma hydrodynamics model was then used to capture the plasma streamer propagation in the bubble using a static bubble geometry generated by the DNS The simulations showed two different modes for streamer formation depending on the bubble shape. In an elliptical bubble, a short electron avalanche triggered a surface ionization wave (SIWs) resulting in plasma propagating along the surface of the bubble. In a circular bubble, an electron avalanche first traveled through the middle of the bubble before two SIWs began to propagate from the point closest to the grounded electrode where a volumetric streamer intersected the surface. In an elliptical bubble approaching a powered electrode in a pin-to-pin configuration, we experimentally observed streamer behavior that qualitatively corresponds with computational results. Optical emission captured over the lifetime of the streamer curve along the path of deformed bubbles, suggesting propagation of the streamer along the liquid/gas boundary interface. Plasma generation supported by the local field enhancement of the deformed bubble surface boundaries is a mechanism that is likely responsible for initiating streamer formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Horizons: nuclear astrophysics in the 2020s and beyond

Nuclear astrophysics is a field at the intersection of nuclear physics and astrophysics, which seeks to understand the nuclear engines of astronomical objects and the origin of the chemical elements. This white paper summarizes progress and status of the field, the new open questions that have emerged, and the tremendous scientific opportunities that have opened up with major advances in capabilities across an ever growing number of disciplines and subfields that need to be integrated. We take a holistic view of the field discussing the unique challenges and opportunities in nuclear astrophysics in regards to science, diversity, education, and the interdisciplinarity and breadth of the field. Clearly nuclear astrophysics is a dynamic field with a bright future that is entering a new era of discovery opportunities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗