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At least 523 records · Page 29

All sources NASA NTRS DOE OSTI

DOE OSTI2018

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2

The photocatalytic activity of TiO 2 for water splitting has been known for decades, yet the adsorption structure and hydrogen bonding of water at the interface with TiO 2 have remained controversial. We investigate the prototypical aqueous interface with anatase TiO 2 (101) using ab initio molecular dynamics (AIMD) with the strongly constrained and appropriately normed (SCAN) density functional, recently shown to provide an excellent description of the properties of bulk liquid water. We find that water forms a stable bilayer of intact molecules with ice-like dynamics and enhanced dipole moment and polarizability on the anatase surface. Here, the orientational order and H-bond environment of interfacial water are reflected in the computed sum frequency generation (SFG) spectrum, which agrees well with recent measurements in the OH stretching frequency range (3000–3600 cm –1 ). Additional AIMD simulations for a model interface with 66% of dissociated water in the contact layer show that surface hydroxyls disrupt the order in the bilayer and lead to a much faster orientational dynamics of interfacial water. Nonetheless, the computed SFG spectrum for the hydroxylated surface also agrees with experiment, suggesting that SFG measurements in a wider frequency range would be necessary to unambiguously identify the character of interfacial water on anatase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Structure of human MUTYH and functional profiling of cancer-associated variants reveal an allosteric network between its [4Fe-4S] cluster cofactor and active site required for DNA repair

Abstract MUTYH is a clinically important DNA glycosylase that thwarts mutations by initiating base-excision repair at 8-oxoguanine (OG):A lesions. The roles for its [4Fe-4S] cofactor in DNA repair remain enigmatic. Functional profiling of cancer-associated variants near the [4Fe-4S] cofactor reveals that most variations abrogate both retention of the cofactor and enzyme activity. Surprisingly, R241Q and N238S retained the metal cluster and bound substrate DNA tightly, but were completely inactive. We determine the crystal structure of human MUTYH bound to a transition state mimic and this shows that Arg241 and Asn238 build an H-bond network connecting the [4Fe-4S] cluster to the catalytic Asp236 that mediates base excision. The structure of the bacterial MutY variant R149Q, along with molecular dynamics simulations of the human enzyme, support a model in which the cofactor functions to position and activate the catalytic Asp. These results suggest that allosteric cross-talk between the DNA binding [4Fe-4S] cofactor and the base excision site of MUTYH regulate its DNA repair function.

Science & Technology - Other Topics↗

DOE OSTI2023

Editorial: Hydrology, ecology, and nutrient biogeochemistry at the terrestrial-aquatic interface

Terrestrial-aquatic interfaces (TAI) play important roles in mediating the exchange of water and chemicals between land, surface and subsurface water systems, which is tightly coupled with biogeochemical transformations that influence water quality and ecosystem health (Harvey and Gooseff, 2015; Harvey et al., 2019). Understanding and predicting the interactions between the hydrologic, ecologic, and biogeochemical processes at those interfaces is crucial for the sustainable management of water resources and promotion of healthy ecosystems under different environmental stresses and disturbances, including climate change, human activities, and more frequent occurrence of extreme events. Both process-based and data-driven approaches have emerged to address critical challenges at TAIs as integral parts of the Earth system (e.g., Ward and Packman, 2019; Chen et al., 2021; Dwivedi et al., 2022). In this Research Topic, we sought research that advances the understanding of coupled hydrologic, ecologic, and biogeochemical processes along various TAIs from the summit to sea, e.g., river corridors and coastal TAI systems. We invited observational, experimental, theoretical, analytical, numerical, and data-driven research that aims to understand hydro-biogeochemical processes such as the redox dynamics and biogeochemical transformations of carbon, nutrients, and metals occurring at the TAIs and address their heterogeneity and scaling challenges.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2002

Dynamics of a Finite Liquid Oxygen (LOX) Column in a Pulsed Magnetic Field

It is well known that liquid oxygen has a sufficient paramagnetic susceptibility that a strong magnetic field gradient can lift it in the earth's gravitational field. The movement of liquid oxygen is vital to the space program since it one of the primary oxidizers used for propulsion. Transport of liquid oxygen (LOX) via direct interaction of the magnetic fields (B field) with the fluid is a current topic of research and development at Kennedy Space Center, FL. This method of transporting (i.e. pumping) LOX may have particular advantages on Mars and other reduced gravitational environments, namely safety and reliability. This paper will address transport of a magnetic fluid, LOX, via phased-pulsed electromagnets acting on the edge of the column of fluid. The authors have developed a physical model from first-principles for the motion of a magnetic fluid in a particular U-tube geometry subjected to a pulsed magnetic field from an arbitrary solenoidal electromagnet. Experimental data that have been collected from the analogous geometry correlate well to that of the ab-initio calculations.

Youngquist, Robert↗

NASA NTRS1990

Intelligent control and adaptive systems; Proceedings of the Meeting, Philadelphia, PA, Nov. 7, 8, 1989

Various papers on intelligent control and adaptive systems are presented. Individual topics addressed include: control architecture for a Mars walking vehicle, representation for error detection and recovery in robot task plans, real-time operating system for robots, execution monitoring of a mobile robot system, statistical mechanics models for motion and force planning, global kinematics for manipulator planning and control, exploration of unknown mechanical assemblies through manipulation, low-level representations for robot vision, harmonic functions for robot path construction, simulation of dual behavior of an autonomous system. Also discussed are: control framework for hand-arm coordination, neural network approach to multivehicle navigation, electronic neural networks for global optimization, neural network for L1 norm linear regression, planning for assembly with robot hands, neural networks in dynamical systems, control design with iterative learning, improved fuzzy process control of spacecraft autonomous rendezvous using a genetic algorithm.

Rodriguez, Guillermo↗

NASA NTRS1998

Auroral Microphysics Rocket (AMICIST) and Reflight of the Phaze Sounding Rocket

This grant was originally awarded for the flight of the AMICIST sounding rocket. However, upon launch failure of the PHAZE rocket, additional resources were placed in this grant to cover the launch of the PHAZE II rocket. AMICIST was successfully launched from the Poker Flat Range on February 24, 1995, and the PHAZE II was successfully launched also from the Poker Flat Range on February 10, 1997. The major objective of the AMICIST flight was to investigate the bursts of transverse ion acceleration occurring during aurora, commonly known as Lower Hybrid Solitary Structures, with the flight of two scientific payloads to unravel space from time effects. The data clearly showed that the structures of ion acceleration were a spatial phenomena having a scale size transverse to the local magnetic field of about 100 m. On the other hand, structures in the auroral electrons were generally observed on this flight to be temporal features that occurred at the same time at the two payloads separated by a few kilometers. The primary objective of the PHAZE rocket flight was to further study the temporal features of auroral electron precipitation having many electron detectors, some fixed in energy, that could study the distribution function of the auroral electrons on time scales of a fraction of a millisecond. A important paper on this topic has just been submitted for publication which uses the PHAZE data to show that the potential structure (electric field parallel to the magnetic field) that accelerates the auroral electrons within one Earth radius of the ground, is not static, but rather fluctuates with frequencies close to the local proton and hydrogen gyrofrequencies. The fluctuation appears to be an actual turning on and off of the electric field at these frequencies. When the potential is turned off, ambient electrons can enter the region and be accelerated along B when the potential is on creating field- aligned bursts which manifest themselves as flickering aurora seen from the ground. The on/off model can explain many of the dynamic features of the aurora which have been unexplained since man first looked up at the visual display. Much needs to be done yet to understand how ions couple into this process.

Arnoldy Roger L.↗

DOE OSTI2024

Autonomous phototaxis of hydrogel swimmers

The design of synthetic soft matter capable of emulating the complex behaviors of living organisms, such as sensing and adapting to their environment, remains an important challenge in developing biomimetic materials. Functionalized hydrogels are ideal candidates for such materials since they are highly responsive to their environment and can be operated in water. In this work, we investigate a hybrid bonding hydrogel composed of peptide amphiphile supramolecular nanofibers covalently attached to a photoresponsive network, in which high-aspect-ratio ferromagnetic nanowires are aligned along the length of the sample, designed to swim under oscillating magnetic fields. This hybrid hydrogel swimmer can autonomously swim toward a light source by utilizing photoinduced interactions between supramolecular and covalent networks reminiscent of phototactic swimming in living systems. Using a combination of experimental techniques and a continuum model incorporating photochemistry, magnetoelasticity, and hydrodynamics, we explain the swimming mechanism and predict phototactic behavior. Our work highlights the potential role of hybrid bonding polymers, which leverage the interplay between supramolecular assemblies and covalent networks. We demonstrate how these polymers can be tailored to react dynamically to their environment, paving the way for developing intelligent and autonomous robotic systems.

Science & Technology - Other Topics↗

DOE OSTI2020

Onset of fast magnetic reconnection and particle energization in laboratory and space plasmas

The onset of magnetic reconnection in space, astrophysical and laboratory plasmas is reviewed discussing results from theory, numerical simulations and observations. After a brief introduction on magnetic reconnection and approach to the question of onset, in this paper we first discuss recent theoretical models and numerical simulations, followed by observations of reconnection and its effects in space and astrophysical plasmas from satellites and ground-based detectors, as well as measurements of reconnection in laboratory plasma experiments. Mechanisms allowing reconnection spanning from collisional resistivity to kinetic effects as well as partial ionization are described, providing a description valid over a wide range of plasma parameters, and therefore applicable in principle to many different astrophysical and laboratory environments. Finally, we summarize the implications of reconnection onset physics for plasma dynamics throughout the Universe and illustrate how capturing the dynamics correctly is important to understanding particle acceleration. The goal of this review is to give a view on the present status of this topic and future interesting investigations, offering a unified approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Aberration corrected RF flipper for high resolution neutron spectroscopy

Project Summary Company: Adelphi Technology, Inc. Title: Aberration-corrected High Frequency RF Flipper for High-Resolution Neutron Spectroscopy PI: Dr. Jay Theodore Cremer Topic: C55-11 Enhancement of Scattering Instrumentation Technology Used at Pulsed and Continuous Sources Subtopic: d. Other Statement of the problem or situation that is being addressed. The quest to understand heterogeneous and hierarchical materials is gathering momentum, as described in a 2015 report by the Basic Energy Sciences Advisory Committee on Challenges at the Frontiers of Matter and Energy. For the past 40 years a technique called neutron spin echo (NSE) has been used to probe molecular motions in such non-crystalline materials over time scales from 10’s of picoseconds to 100’s of nanoseconds. The method has provided unique information about the dynamics of soft heterogeneous materials, including confirmation of the de Gennes model of polymer reptation and quantitative measurement of bending constants of biologically relevant lipid membranes. However, scientists continue to clamor for even higher resolution than NSE can provide. Biomaterials, polymers, glasses, and artificially nanostructured materials all manifest slow molecular motions because of weak or competing interactions between subunits and are amenable to study with neutrons, provided sufficiently long dynamical correlation times can be achieved. All these materials have important applications to advanced technologies so understanding them is key to technological progress. General statement of how this problem is being addressed. We will address the need for high-resolution neutron spectroscopy by using a technique called Neutron Resonance Spin Echo (NRSE). While similar to NSE in many respects, this method has the potential to exceed the NSE capabilities, if 2 technical hurdles can be overcome. The major impediments to successful high-resolution NRSE are the availability of two technologies: a very high frequency, efficient, radiofrequency (rf) flipper for neutrons and a method to correct certain magnetic aberrations. Based on previous STTR support and follow-on research we have developed a suitable rf flipper and we have invented a method to correct the magnetic aberrations. Both technologies need refinement to make them suitable for implementation at a neutron source such as the Oak Ridge National Laboratory nuclear reactor. In this proposal we seek to perfect the two technologies and to combine them into a single, operationally convenient device. Commercial Applications and Other Benefits In view of the increasing demand for the unique scientific information that high resolution neutron spectroscopy can provide, we expect several major instrumentation upgrades at both U.S. and foreign neutron centers will require make use of the NRSE method over the coming decade, creating a market for the devices we will design. These components will enhance scientists’ abilities to probe the time dependence of density fluctuations in a wide range of hierarchical and heterogeneous materials many of which are vital to existing and future technologies. Key Words – Polarized Neutrons, Neutron Spin Echo, Neutron Scattering, advanced materials. Summary for Members of Congress Neutron beams are a powerful materials-science probe that provide unique information about the structure of matter. The proposed devices will accelerate scientific discoveries required to achieve national goals for new technological materials.

36 MATERIALS SCIENCE↗

NASA NTRS1978

Conference on Protostars and Planets, University of Arizona, Tucson, Ariz., January 3-7, 1978, Proceedings

These papers deal with star formation, the origin of the solar system, and the possible formation of planets associated with other stars. Specific topics include chemical and isotopic anomalies in meteorites, laboratory analogs of interstellar dust, properties of dark globules, locations of newly formed stars in molecular clouds, O-star formation, observations of star-formation regions near supernova remnant W44, and equilibrium condensation of supernova ejecta. Other contributions discuss radio observations of molecular clouds associated with T Tauri stars, rotational velocities of pre-main-sequence stars, observational studies of star formation, characteristics of a possible preplanetary disk around the pre-main-sequence star MWC 349, calculations of the collapse of a rotating dusty protostellar cloud, a theory on the dynamics of dust particles in an incompressible turbulent fluid, and an analysis of the dynamical collapse of a model presolar nebula.

Gehrels, T.↗

NASA NTRS2022

Comment on "Observation of Large and All-Season Ozone Losses Over the Tropics" [AIP Advances 12, 075066 (2022)]

As discussed above, and supported by extensive literature, there is no robust, credible observational evidence for substantial ozone depletion (i.e., an “ozone hole”) in the tropics. It is well known that climatological total ozone in the tropics is much lower than that in the mid-latitudes (e.g., Sahai et al., 2000; Weber et al., 2022). Satellite and ozonesonde measurements indicate a 3%–5% per decade decline of tropical lower stratosphere ozone prior to 2000, far smaller than that reported by L2022. The stronger decline reported by L2022 is caused by inappropriate use of the gap-filled version of the TOST ozone dataset, which is based on sparse tropical ozone sondes before the 1990s. This misuse of data (TOST and total column ozone) shows the importance of collaboratively engaging with groups who obtain the measurements and create climatological datasets before performing such analyses. Furthermore, the study by L2022 has multiple flaws in its discussion of atmospheric chemistry and dynamics, particularly in the proposed, and previously refuted (see Sec. III A), cosmicray- driven electron induced (CRE) mechanism. Evidence for the occurrence of tropical stratospheric clouds, as needed for the tropical CRE mechanism, is lacking, nor do CFC-12 observations show signatures of depletion in the tropical lower stratosphere, which could be associated with dissociative electron attachment-induced loss of CFC-12 on particulate matter (i.e., the CRE mechanism). Finally, it is worth reiterating that the CRE mechanism is also not responsible for polar LS ozone depletion. Polar ozone loss can be well explained by the gas phase and heterogeneous chemistry, based on extensive observations and modeling studies documented in many thousands of scientific papers on the topic [e.g., see WMO (2018) and references therein], which is not acknowledged by L2022. L2022’s research paper is a severely flawed one. There is no tropical ozone hole, and the CRE mechanism does not explain observed changes in stratospheric ozone either in the polar regions or in the tropics.

Quality assurance↗

NASA NTRS1987

Kinetic aspects of tail dynamics - Theory and simulation

Kinetic theories relevant to the geomagnetic tail are reviewed. The topics discussed include kinetic instabilities, simulations, and current-sheet particle acceleration. Tearing mode and reconnection theories are emphasized. Kinetic treatment is appropriate for these topics since the tail plasma is collisionless. Fluid calculations are appropriate when stochastic processes dominate and for studies where long wavelengths are important. However, fluid treatments of tearing modes and reconnection require a finite resistivity in the diffusion region. Thus, although 'anomalous resistivity' can be guessed or in some cases calculated, ideally the kinetic treatment is often to be preferred. Particle motion and acceleration in the current sheet can give rise to beam-like distributions in the plasma-sheet boundary layer. Studies of current-sheet particle motion have also been used as the basis for 'kinetic' tail equilibrium models. Furthermore, quite recently current-sheet particle motion is used directly in Coroniti's explosive tail reconnection model. The 'inertial conductivity' from the equilibrium models provides the 'dissipation' necessary for reconnection.

Speiser, T. W.↗

DOE OSTI2015

Influence of Coulomb effects on the resolving power of multireflection mass-spectrometer systems

General theoretical approaches to the modelling of Coulomb effects in short ion bunches, developed previously by the authors, are applied in this paper to the calculation of multireflection mass-spectrometer systems. A separate module of the MASIM 3D applied software package is designed. An adaptive computational procedure for calculating the 'mirror potential' induced by an ion bunch on the surface of field-forming electrodes is proposed. The dynamics of ion bunches in a time-of-flight reflectron-type mass analyser is calculated and the limitations on the resolving power, caused by resonant Coulomb effects of self-bunching and coalescence in the groups of particles with close masses, are revealed on the basis of numerical experiments. (laser applications and other topics in quantum electronics)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Dissipative Phase Transition in the Two-Photon Dicke Model

We explore the dissipative phase transition of the two-photon Dicke model, a topic that has garnered significant attention recently. Our analysis reveals that while single-photon loss does not stabilize the intrinsic instability in the model, the inclusion of two-photon loss restores stability, leading to the emergence of superradiant states, which coexist with the normal vacuum states. Using a second-order cumulant expansion for the photons, we derive an analytical description of the system in the thermodynamic limit, which agrees well with the exact calculation results. Additionally, we present the Wigner function for the system, shedding light on the breaking of the 𝑍4 symmetry inherent in the model. These findings offer valuable insights into stabilization mechanisms in open quantum systems and pave the way for exploring complex nonlinear dynamics in two-photon Dicke models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2011

Impact of Aerosols on Convective Clouds and Precipitation

Aerosols are a critical factor in the atmospheric hydrological cycle and radiation budget. As a major reason for clouds to form and a significant attenuator of solar radiation, aerosols affect climate in several ways. Current research suggests that aerosol effects on clouds could further extend to precipitation, both through the formation of cloud particles and by exerting persistent radiative forcing on the climate system that disturbs dynamics. However, the various mechanisms behind these effects, in particular the ones connected to precipitation, are not yet well understood. The atmospheric and climate communities have long been working to gain a better grasp of these critical effects and hence to reduce the significant uncertainties in climate prediction resulting from such a lack of adequate knowledge. The central theme of this paper is to review past efforts and summarize our current understanding of the effect of aerosols on precipitation processes from theoretical analysis of microphysics, observational evidence, and a range of numerical model simulations. In addition, the discrepancy between results simulated by models, as well as that between simulations and observations will be presented. Specifically, this paper will address the following topics: (1) fundamental theories of aerosol effects on microphysics and precipitation processes, (2) observational evidence of the effect of aerosols on precipitation processes, (3) signatures of the aerosol impact on precipitation from large-scale analyses, (4) results from cloud-resolving model simulations, and (5) results from large-scale numerical model simulations. Finally, several future research directions on aerosol - precipitation interactions are suggested.

Tao, Wei-Kuo↗

DOE OSTI2023

Reconfigurable Cascaded Thermal Neuristors for Neuromorphic Computing

While the complementary metal-oxide semiconductor (CMOS) technology is the mainstream for the hardware implementation of neural networks, an alternative route is explored based on a new class of spiking oscillators called “thermal neuristors”, which operate and interact solely via thermal processes. Utilizing the insulator-to-metal transition (IMT) in vanadium dioxide, a wide variety of reconfigurable electrical dynamics mirroring biological neurons is demonstrated. Notably, inhibitory functionality is achieved just in a single oxide device, and cascaded information flow is realized exclusively through thermal interactions. To elucidate the underlying mechanisms of the neuristors, a detailed theoretical model is developed, which accurately reflects the experimental results. In conclusion, this study establishes the foundation for scalable and energy-efficient thermal neural networks, fostering progress in brain-inspired computing.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Optimal metal domain size for photocatalysis with hybrid semiconductor-metal nanorods

Semiconductor-metal hybrid nanostructures offer a highly controllable platform for light-induced charge separation, with direct relevance for their implementation in photocatalysis. Advances in the synthesis allow for control over the size, shape and morphology, providing tunability of the optical and electronic properties. A critical determining factor of the photocatalytic cycle is the metal domain characteristics and in particular its size, a subject that lacks deep understanding. Here, using a well-defined model system of cadmium sulfide-gold nanorods, we address the effect of the gold tip size on the photocatalytic function, including the charge transfer dynamics and hydrogen production efficiency. A combination of transient absorption, hydrogen evolution kinetics and theoretical modelling reveal a non-monotonic behaviour with size of the gold tip, leading to an optimal metal domain size for the most efficient photocatalysis. We show that this results from the size-dependent interplay of the metal domain charging, the relative band-alignments, and the resulting kinetics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Physics-tailored machine learning reveals unexpected physics in dusty plasmas

Dusty plasma is a mixture of ions, electrons, and macroscopic charged particles that is commonly found in space and planetary environments. The particles interact through Coulomb forces mediated by the surrounding plasma, and as a result, the effective forces between particles can be nonconservative and nonreciprocal. Machine learning (ML) models are a promising route to learn these complex forces, yet their structure should match the underlying physical constraints to provide useful insight. Here, we demonstrate and experimentally validate an ML approach that incorporates physical intuition to infer force laws in a laboratory dusty plasma. Trained on 3D particle trajectories, the model accounts for inherent symmetries, nonidentical particles, and learns the effective nonreciprocal forces between particles with exquisite accuracy (R 2 > 0.99). We validate the model by inferring particle masses in two independent yet consistent ways. The model’s accuracy enables precise measurements of particle charge and screening length, identifying large deviations from common theoretical assumptions. Our ability to identify unknown physics from experimental data demonstrates how ML-powered approaches can guide new routes of scientific discovery in many-body systems. Furthermore, we anticipate our ML approach to be a starting point for inferring laws from dynamics in a wide range of many-body systems, from colloids to living organisms.

Science & Technology - Other Topics↗