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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural and dynamic changes in P-Rex1 upon activation by PIP 3 and inhibition by IP 4

PIP 3 -dependent Rac exchanger 1 (P-Rex1) is abundantly expressed in neutrophils and plays central roles in chemotaxis and cancer metastasis by serving as a guanine-nucleotide exchange factor (GEF) for Rac. The enzyme is synergistically activated by PIP 3 and heterotrimeric Gβγ subunits, but mechanistic details remain poorly understood. While investigating the regulation of P-Rex1 by PIP 3 , we discovered that Ins(1,3,4,5)P 4 (IP 4 ) inhibits P-Rex1 activity and induces large decreases in backbone dynamics in diverse regions of the protein. Cryo-electron microscopy analysis of the P-Rex1·IP 4 complex revealed a conformation wherein the pleckstrin homology (PH) domain occludes the active site of the Dbl homology (DH) domain. This configuration is stabilized by interactions between the first DEP domain (DEP1) and the DH domain and between the PH domain and a 4-helix bundle (4HB) subdomain that extends from the C-terminal domain of P-Rex1. Disruption of the DH–DEP1 interface in a DH/PH-DEP1 fragment enhanced activity and led to a more extended conformation in solution, whereas mutations that constrain the occluded conformation led to decreased GEF activity. Variants of full-length P-Rex1 in which the DH–DEP1 and PH–4HB interfaces were disturbed exhibited enhanced activity during chemokineinduced cell migration, confirming that the observed structure represents the autoinhibited state in living cells. Interactions with PIP 3 -containing liposomes led to disruption of these interfaces and increased dynamics protein-wide. Our results further suggest that inositol phosphates such as IP 4 help to inhibit basal P-Rex1 activity in neutrophils, similar to their inhibitory effects on phosphatidylinositol-3-kinase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Energetics of high temperature degradation of fentanyl into primary and secondary products

Fentanyl is a synthetic opioid used for managing chronic pain. Due to its higher potency (50–100×) than morphine, fentanyl is also an abused drug. A sensor that could detect illicit fentanyl by identifying its thermally degraded fragments would be helpful to law enforcement. While experimental studies have probed the thermal degradation of fentanyl, little theoretical work has been done to understand the mechanism. Here, we studied the thermal degradation pathways of fentanyl using extensive ab initio molecular dynamics simulations combined with enhanced sampling via multiple-walker metadynamics. We calculated the free energy profile for each bond suggested earlier as a potential degradation point to map the thermodynamic driving forces. In conclusion, we also estimated the forward attempt rate of each bond degradation reaction to gain information about degradation kinetics.

Poudel, Bharat↗
DOE OSTI2012

Driving photochemistry by clustering: The ICl-Xe case

We present slice imaging data demonstrating the influence of clustering on the photodissociation dynamics of a diatomic molecule: iodine monochloride (ICl) was dissociated at 235 nm in He and Xe seed gasses, probing both Cl and I photofragment energy and angular distributions. We observe that the kinetic energy releases of both Cl and I fragments change from He to Xe seeding. For Cl fragments, the seeding in Xe increases the kinetic energy release of some Cl fragments with a narrow kinetic energy distribution, and leads to some fragments with rather broad statistical distribution falling off exponentially from near-zero energies up to about 2.5 eV. Iodine fragment distribution changes even more dramatically from He to Xe seeding: sharp features essentially disappear and a broad distribution arises reaching to about 2.5 eV. Both these observations are rationalized by a simple qualitative cluster model assuming ICl dissociation inside larger xenon clusters and 'on surface' of smaller Xe species.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Characterizing post-fire delayed tree mortality with remote sensing: sizing up the elephant in the room

Abstract Background Despite recent advances in understanding the drivers of tree-level delayed mortality, we lack a method for mapping delayed mortality at landscape and regional scales. Consequently, the extent, magnitude, and effects of delayed mortality on post-fire landscape patterns of burn severity are unknown. We introduce a remote sensing approach for mapping delayed mortality based on post-fire decline in the normalized burn ratio (NBR). NBR decline is defined as the change in NBR between the first post-fire measurement and the minimum NBR value up to 5 years post-fire for each pixel. We validate the method with high-resolution aerial photography from six wildfires in California, Oregon, and Washington, USA, and then compare the extent, magnitude, and effects of delayed mortality on landscape patterns of burn severity among fires and forest types. Results NBR decline was significantly correlated with post-fire canopy mortality (r 2 = 0.50) and predicted the presence of delayed mortality with 83% accuracy based on a threshold of 105 NBR decline. Plots with NBR decline greater than 105 were 23 times more likely to experience delayed mortality than those below the threshold (p < 0.001). Delayed mortality occurred across 6–38% of fire perimeters not affected by stand-replacing fire, generally affecting more areas in cold (22–41%) and wet (30%) forest types than in dry (1.7–19%) types. The total area initially mapped as unburned/very low-severity declined an average of 38.1% and generally persisted in smaller, more fragmented patches when considering delayed mortality. The total area initially mapped as high-severity increased an average of 16.2% and shifted towards larger, more contiguous patches. Conclusions Differences between 1- and 5-year post-fire burn severity maps depict dynamic post-fire mosaics resulting from delayed mortality, with variability among fires reflecting a range of potential drivers. We demonstrate that tree-level delayed mortality scales up to alter higher-level landscape patterns of burn severity with important implications for forest resilience and a range of fire-driven ecological outcomes. Our method can complement existing tree-level studies on drivers of delayed mortality, refine mapping of fire refugia, inform estimates of habitat and carbon losses, and provide a more comprehensive assessment of landscape and regional scale fire effects and trends.

Environmental Sciences & Ecology↗
DOE OSTI2017

Pulsar Wind Bubble Blowout from a Supernova

For pulsars born in supernovae, the expansion of the shocked pulsar wind nebula is initially in the freely expanding ejecta of the supernova. While the nebula is in the inner flat part of the ejecta density profile, the swept-up, accelerating shell is subject to the Rayleigh–Taylor instability. We carried out two- and three-dimensional simulations showing that the instability gives rise to filamentary structure during this initial phase but does not greatly change the dynamics of the expanding shell. The flow is effectively self-similar. If the shell is powered into the outer steep part of the density profile, the shell is subject to a robust Rayleigh–Taylor instability in which the shell is fragmented and the shocked pulsar wind breaks out through the shell. The flow is not self-similar in this phase. For a wind nebula to reach this phase requires that the deposited pulsar energy be greater than the supernova energy, or that the initial pulsar period be in the ms range for a typical 10{sup 51} erg supernova. These conditions are satisfied by some magnetar models for Type I superluminous supernovae. We also consider the Crab Nebula, which may be associated with a low energy supernova for which this scenario applies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

The identification and interaction of network, intranetwork, and ephemeral-region magnetic fields

Network magnetic fields are described as the dynamic product of the merging and cancelling of intranetwork fields, ephemeral regions, and the remnants of active regions. The similarities of these phenomena with solar magnetic features are pointed out. The intranetwork magnetic fields are characterized by the flow of successive fragments in approximately radial patterns away from their apparent source sites.

Martin, Sara F.↗
DOE OSTI2016

Cleaning graphene: A first quantum/classical molecular dynamics approach

Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete removal of the polymer resists used to transfer as-grown graphene from one substrate to another, resulting in altered graphene transport properties. Finding a large-scale solution to clean graphene from adsorbed residues is highly desirable and one promising possibility would be to use hydrogen plasmas. In this spirit, we couple here quantum and classical molecular dynamics simulations to explore the kinetic energy ranges required by atomic hydrogen to selectively etch a simple residue—a CH{sub 3} group—without irreversibly damaging the graphene. For incident energies in the 2–15 eV range, the CH{sub 3} radical can be etched by forming a volatile CH{sub 4} compound which leaves the surface, either in the CH{sub 4} form or breaking into CH{sub 3} + H fragments, without further defect formation. At this energy, adsorption of H atoms on graphene is possible and further annealing will be required to recover pristine graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Fragmentation of a Filamentary Cloud Permeated by a Perpendicular Magnetic Field

We examine the linear stability of an isothermal filamentary cloud permeated by a perpendicular magnetic field. Our model cloud is assumed to be supported by gas pressure against self-gravity in the unperturbed state. For simplicity, the density distribution is assumed to be symmetric around the axis. Also for simplicity, the initial magnetic field is assumed to be uniform, and turbulence is not taken into account. The perturbation equation is formulated to be an eigenvalue problem. The growth rate is obtained as a function of the wavenumber for fragmentation along the axis and the magnetic field strength. The growth rate depends critically on the outer boundary. If the displacement vanishes in regions very far from the cloud axis (fixed boundary), cloud fragmentation is suppressed by a moderate magnetic field, which means the plasma beta is below 1.67 on the cloud axis. If the displacement is constant along the magnetic field in regions very far from the cloud, the cloud is unstable even when the magnetic field is infinitely strong. The cloud is deformed by circulation in the plane perpendicular to the magnetic field. The unstable mode is not likely to induce dynamical collapse, since it is excited even when the whole cloud is magnetically subcritical. For both boundary conditions, the magnetic field increases the wavelength of the most unstable mode. We find that the magnetic force suppresses compression perpendicular to the magnetic field especially in regions of low density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Longitudinal dynamics of high baryon density matter in high-energy heavy-ion collisions

In high-energy heavy-ion collisions, the two colliding nuclei pass through each other leaving behind an almost baryon-free central rapidity region. Most of the baryons are carried away by the nuclear remnants and are located in the so-called fragmentation regions. In previous papers, it has been argued that very high baryon densities, more than ten times larger than the normal nuclear density, can be achieved in these fragmentation regions. In this paper, we assume the high baryon density matter is thermalized at the same time as the baryon-free quark-gluon plasma in the central rapidity region. We perform a 1+1D (temporal + longitudinal) hydrodynamic simulation covering both the fragmentation regions and the central rapidity region with the baryon diffusion equation included. Baryons are found to diffuse from the fragmentation regions to the central rapidity region driven by fugacity gradients. Here, the baryon chemical potential at freezeout monotonically increases from the central rapidity region to the fragmentation regions, suggesting a rapidity scan in high-energy heavy-ion collisions might be helpful in searching for the critical point of the quantum chromodynamics phase diagram.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1990

On the fragmentation of protogalactic clouds

After its initial collapse, a protogalactic cloud is expected to be shock heated to its virial temperature of about 1 million K. This temperature lies near a very unstable region of the cooling curve, so that density enhancements will be expected to grow rapidly as the protogalaxy cools to lower temperatures. In this contribution, the dynamical effects on the growth of perturbations are examined. It is shown that perturbations with large initial amplitudes lead to the formation of H2, which results in rapid cooling to 100 K, and the formation of population III stars. Perturbations with small initial amplitudes, however, do not cool significantly ahead of the background, do not develop strong contrasts with the background, and so cannot induce the formtion of H2. They thus remain near 10,000 K, forming a population of protoclusters with masses of about 10 to the 7th solar masses, somewhat larger than typical globular cluster masses. Contamination by metals from a primordial generation of stars may lead to cooling and a significant reduction of the Jeans mass. Photodissociation induced by a background source of hard photons can also prevent cooling below 10,000 K, enhancing the formation of protoclusters relative to stars.

Murray, Stephen D.↗
DOE OSTI2025

Seismic Tremors From Sea‐Landfast Ice Interactions Near Utqiaġvik, Alaska

The mechanical state of Arctic landfast sea ice remains poorly constrained due to limited observations. This study investigates interactions between drifting sea ice and the coastal landfast ice near Utqiaġvik, Alaska by integrating data from broadband seismometer, Distributed Acoustic Sensing, and marine radar. We find that decreases in sea ice velocity, marking transitions from drift to compressive contact, coincide with increased seismic energy. Tremor characteristics vary seasonally with ice conditions. In January, dense ice packs produced sustained harmonic tremors with gliding and U-shaped spectral features, consistent with repetitive stick-slip motion at the ice–ice or ice–ground interface under velocity-weakening friction. In April, smaller fragmented floes generated short-lived, chaotic tremors linked to brittle failure and spatially dispersed impacts. These findings demonstrate that seismic tremors encode the mechanical properties of interacting ice, offering a new tool to distinguish ice regimes and monitor evolving Arctic coastal dynamics under climate change.

58 GEOSCIENCES↗
DOE OSTI2015

Predicting the effect of angular momentum on the dissociation dynamics of highly rotationally excited radical intermediates

We present a model which accurately predicts the net speed distributions of products resulting from the unimolecular decomposition of rotationally excited radicals. The radicals are produced photolytically from a halogenated precursor under collision-free conditions so they are not in a thermal distribution of rotational states. The accuracy relies on the radical dissociating with negligible energetic barrier beyond the endoergicity. We test the model predictions using previous velocity map imaging and crossed laser-molecular beam scattering experiments that photolytically generated rotationally excited CD{sub 2}CD{sub 2}OH and C{sub 3}H{sub 6}OH radicals from brominated precursors; some of those radicals then undergo further dissociation to CD{sub 2}CD{sub 2} + OH and C{sub 3}H{sub 6} + OH, respectively. We model the rotational trajectories of these radicals, with high vibrational and rotational energy, first near their equilibrium geometry, and then by projecting each point during the rotation to the transition state (continuing the rotational dynamics at that geometry). This allows us to accurately predict the recoil velocity imparted in the subsequent dissociation of the radical by calculating the tangential velocities of the CD{sub 2}CD{sub 2}/C{sub 3}H{sub 6} and OH fragments at the transition state. The model also gives a prediction for the distribution of angles between the dissociation fragments’ velocity vectors and the initial radical’s velocity vector. These results are used to generate fits to the previously measured time-of-flight distributions of the dissociation fragments; the fits are excellent. The results demonstrate the importance of considering the precession of the angular velocity vector for a rotating radical. We also show that if the initial angular momentum of the rotating radical lies nearly parallel to a principal axis, the very narrow range of tangential velocities predicted by this model must be convoluted with a J = 0 recoil velocity distribution to achieve a good result. The model relies on measuring the kinetic energy release when the halogenated precursor is photodissociated via a repulsive excited state but does not include any adjustable parameters. Even when different conformers of the photolytic precursor are populated, weighting the prediction by a thermal conformer population gives an accurate prediction for the relative velocity vectors of the fragments from the highly rotationally excited radical intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

One-body Langevin dynamics in heavy-ion collisions at intermediate energies

We present here a new framework to treat the dissipation and fluctuation dynamics associated with nucleon-nucleon scattering in heavy-ion collisions. The two-body collision processes are effectively described in terms of the diffusion of nucleons in viscous nuclear media, governed by a set of Langevin equations in momentum space. The new framework combined with the usual mean-field dynamics can be used to simulate heavy-ion collisions at intermediate energies. As a proof of principle, we simulate Au + Au reactions and obtain results consistent with other existing codes under the same constrained conditions. Furthermore, we study the formation of fragments in Sn + Sn reactions at 50 MeV/nucleon, and results are discussed and compared to two other models commonly employed for collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Special Issue: To Commemorate the Legacy of Malcolm J. Andrews—Scientist, Educator, and Leader

This special issue celebrates the scientific legacy of Dr. Malcolm J. Andrews, former Editor of the ASME Journal of Fluids Engineering (2010–2018). Malcolm devoted his career to the development and applications of computational, experimental, and analytical tools to investigate and solve diverse, complex fluid dynamics, and heat transfer problems. Malcolm’s most notable research accomplishments include: (i) contributions to innovative experiments, simulations, and theory to understand buoyancydriven turbulent mixing due to Rayleigh–Taylor instability; (ii) development of the multiphase particle-in-cell method for understanding fragmentation in spray jets, coal-water slurry, and other dense particulate flows; (iii) mixing in nano- and biomaterials in applications ranging from protein glues to carbon nanotube composites; (iv) determining dispersion in proteins to improve therapeutic drug delivery via micro-encapsulation; (v) innovative methods for storing information using nanopinned dipole magnetic vortices in superconducting materials; and (vi) modeling and design modifications for shell-and-tube heat exchangers, as well as heat transfer in rotating systems such as turbine blades. The results of his research have been published in a long series of trend-setting journal and conference papers, book chapters, and patents.

42 ENGINEERING↗
DOE OSTI2022

Quantum Many-Body Scars: A Quasiparticle Perspective

Weakly interacting quasiparticles play a central role in the low-energy description of many phases of quantum matter. At higher energies, however, quasiparticles cease to be well defined in generic many-body systems owing to a proliferation of decay channels. In this review, we discuss the phenomenon of quantum many-body scars, which can give rise to certain species of stable quasiparticles throughout the energy spectrum. This goes along with a set of unusual nonequilibrium phenomena including many-body revivals and nonthermal stationary states. We provide a pedagogical exposition of this physics via a simple yet comprehensive example, that of a spin-1 XY model. We place our discussion in the broader context of symmetry-based constructions of many-body scar states, projector embeddings, and Hilbert space fragmentation. We conclude with a summary of experimental progress and theoretical puzzles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Physics Division Strategic Plan Fiscal Years 2020-2024

The vision of the Physics Division (PHY) at Argonne National Laboratory is to continue enhancing its role as a world-leading institution in basic nuclear physics research and its applications. Key to this vision is for PHY to continue to safely and effectively operate and evolve the capabilities of the Argonne Tandem Linac Accelerator System (ATLAS) facility to best serve its users. ATLAS is the Department of Energy (DOE) accelerator facility for low-energy nuclear physics research. The research carried out by PHY covers many themes in contemporary science but can be distilled into five areas of focus. These themes are interconnected, with continuously evolving synergies between the various groups and facilities in PHY and the broader Laboratory. This five-year strategic plan serves to illustrate our current capabilities and new directions related to these five areas of focus (ATLAS also develops an independent strategic plan): Accelerator research and design. The goal of this theme is to design, fabricate, test, and implement novel accelerator systems, with a focus on high-intensity ion and electron systems. These R&D activities have led to enhancements in the ATLAS accelerator system. Among others, the division’s accelerator systems are in use or planned for use at Fermilab, the Advanced Photon Source, and in a broad variety of applications at the Facility for Rare Isotope Beams (FRIB). Atom trapping and fundamental symmetries. The goal of this theme is to explore and exploit the uses of advanced laser cooling and trapping techniques to manipulate atoms. There are three main areas of focus. First is in the application of the atom trap trace analysis (ATTA) technique for age determination of groundwater and ice by using radio-krypton dating. The next two trapping-based programs involve tests of fundamental symmetries in nature: the cooling and trapping of radium-225 with the aim of determining limits on an observation of its electric dipole moment and precision measurements of the beta decay properties of helium-6 to set limits on the tensor coupling constant. This is complemented by measurements of similar properties in lithium-8 and boron-8. Nuclear astrophysics. The goal of this theme is to enhance our understanding of how elements are created in the universe via explosive nucleosynthesis and how stars evolve. To meet the challenges of this theme, many of the capabilities of ATLAS are being enhanced, including the development of new beams through a new in-flight separator (RAISOR) and the anticipated neutron-generator upgrade of the Californium Rare Isotope Breeder Upgrade facility (nuCARIBU). These are coupled to state-of-the-art instruments such as the Canadian Penning Trap, Helical Orbit Spectrometer, Gammasphere, GRETINA, Multi-Sampling Ionization Chamber, the Fragment Mass Analyzer, and Argonne Gas-filled Fragment Analyzer, and a new low-background experimental area for decay studies. Nuclear structure. The goal of this theme is to understand the structure of nuclei, both stable and radioactive, in terms of single-particle properties, their shapes, and the dynamics governing reactions between them. These include questions such as what are the limits of nuclear stability and what are the properties of super heavy nuclei. As with the nuclear astrophysics theme, the capabilities of ATLAS, guided by the ATLAS user community, are continuously being enhanced to this end. The Division has strategic initiatives to play a leading role in the development of instrumentation and research programs at the FRIB. Quantum chromodynamics (QCD) and hadron physics. The goal of this theme is to lead major research programs focused on revealing the quark and gluon structure of protons, neutrons, nuclei, and short-lived mesons and baryons. These involve major programs at Jefferson Lab, Fermilab, and smaller facilities. They are complemented by theoretical endeavors centered on the question of how hadrons and their properties emerge from QCD. Out of these activities arise strategic initiatives to play a major role in the forthcoming Electron-Ion Collider (EIC).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity

Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential treatment for COVID-19. Masitinib acts as a broad-spectrum inhibitor for human coronaviruses, including SARS-CoV-2 and several of its variants. In this work, we rely on atomistic molecular dynamics simulations with advanced sampling methods to develop a deeper understanding of masitinib’s mechanism of M pro inhibition. To improve the inhibitory efficiency and to increase the ligand selectivity for the viral target, we determined the minimal portion of the molecule (fragment) that is responsible for most of the interactions that arise within the masitinib-Mpro complex. We found that masitinib forms highly stable and specific H-bond interactions with Mpro through its pyridine and aminothiazole rings. Importantly, the interaction with His 163 is a key anchoring point of the inhibitor, and its perturbation leads to ligand unbinding within nanoseconds. Based on these observations, a small library of rationally designed masitinib derivatives (M1–M5) was proposed. Our results show increased inhibitory efficiency and highly reduced cytotoxicity for the M3 and M4 derivatives compared to masitinib.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1982

Fragmentation of interstellar clouds and star formation

The principal issues are addressed: the fragmentation of molecular clouds into units of stellar mass and the impact of star formation on molecular clouds. The observational evidence for fragmentation is summarized, and the gravitational instability described of a uniform spherical cloud collapsing from rest. The implications are considered of a finite pressure for the minimum fragment mass that is attainable in opacity-limited fragmentation. The role of magnetic fields is discussed in resolving the angular momentum problem and in making the collapse anisotropic, with notable consequences for fragmentation theory. Interactions between fragments are described, with emphasis on the effect of protostellar winds on the ambient cloud matter and on inhibiting further star formation. Such interactions are likely to have profound consequences for regulating the rate of star formation and on the energetics and dynamics of molecular clouds.

Silk, J.↗