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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 OSTI2015

MAPPING THE SURFACE OF THE MAGNETAR 1E 1048.1–5937 IN OUTBURST AND QUIESCENCE THROUGH PHASE-RESOLVED X-RAY SPECTROSCOPY

We model the pulse profiles and the phase-resolved spectra of the anomalous X-ray pulsar 1E 1048.1–5937 obtained with XMM-Newton to map its surface temperature distribution during an active and a quiescent epoch. We develop and apply a model that takes into account the relevant physical and geometrical effects on the neutron star surface, magnetosphere, and spacetime. Using this model, we determine the observables at infinity as a function of pulse phase for different numbers and sizes of hot spots on the surface. We show that the pulse profiles extracted from both observations can be modeled with a single hot spot and an antipodal cool component. The size of the hot spot changes from ≈80° in 2007, three months after the onset of a dramatic flux increase, to ≈30° during the quiescent observation in 2011, when the pulsed fraction returned to the pre-outburst ≈65% level. For the 2007 observation, we also find that a model consisting of a single 0.4 keV hot spot with a magnetic field strength of 1.8 × 10{sup 14} G accounts for the spectra obtained at three different pulse phases but underpredicts the flux at the pulse minimum, where the contribution to the emission from the cooler component is non-negligible. The inferred temperature of the spot stays approximately constant between different pulse phases, in agreement with a uniform temperature, single hot spot model. These results suggest that the emitting area grows significantly during outbursts but returns to its persistent and significantly smaller size within a timescale of a few years.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Stochastic Kinetics of Nanocatalytic Systems

Catalytic reaction events occurring on the surface of a nanoparticle constitute a complex stochastic process. Although advances in modern single-molecule experiments enable direct measurements of individual catalytic turnover events occurring on a segment of a single nanoparticle, we do not yet know how to measure the number of catalytic sites in each segment or how the catalytic turnover counting statistics and the catalytic turnover time distribution are related to the microscopic dynamics of catalytic reactions. Here, we address these issues by presenting a stochastic kinetics for nanoparticle catalytic systems. We propose a new experimental measure of the number of catalytic sites in terms of the mean and variance of the catalytic event count. By considering three types of nanocatalytic systems, we investigate how the mean, the variance, and the distribution of the catalytic turnover time depend on the catalytic reaction dynamics, the heterogeneity of catalytic activity, and communication among catalytic sites. This work enables accurate quantitative analyses of single-molecule experiments for nanocatalytic systems and enzymes with multiple catalytic sites.

Statistical Physics↗
DOE OSTI2014

SENSITIVITY OF HELIOSEISMIC TRAVEL TIMES TO THE IMPOSITION OF A LORENTZ FORCE LIMITER IN COMPUTATIONAL HELIOSEISMOLOGY

The rapid exponential increase in the Alfvén wave speed with height above the solar surface presents a serious challenge to physical modeling of the effects of magnetic fields on solar oscillations, as it introduces a significant Courant-Friedrichs-Lewy time-step constraint for explicit numerical codes. A common approach adopted in computational helioseismology, where long simulations in excess of 10 hr (hundreds of wave periods) are often required, is to cap the Alfvén wave speed by artificially modifying the momentum equation when the ratio between the Lorentz and hydrodynamic forces becomes too large. However, recent studies have demonstrated that the Alfvén wave speed plays a critical role in the MHD mode conversion process, particularly in determining the reflection height of the upwardly propagating helioseismic fast wave. Using numerical simulations of helioseismic wave propagation in constant inclined (relative to the vertical) magnetic fields we demonstrate that the imposition of such artificial limiters significantly affects time-distance travel times unless the Alfvén wave-speed cap is chosen comfortably in excess of the horizontal phase speeds under investigation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Narrow band photoacoustic lamb wave generation for nondestructive testing using candle soot nanoparticle patches

The generation of ultrasonic surface waves with a photoacoustic-laser-source has become useful for the noncontact nondestructive testing and evaluation (NDT&E) of materials and structures. In this work, a hybrid ultrasound based NDT&E method is proposed based on the photoacoustic-laser-source as a noncontact Lamb wave generator by incorporating a line-arrayed patterned candle soot nanoparticle-polydimethylsiloxane (CSNPs-PDMS) patch as the signal amplifier and with a narrow bandwidth. The CSNP-PDMS composite has been investigated as the functional patch for its laser energy absorption efficiency, fast thermal diffusion, and large thermoelastic expansion capabilities. The signal amplitude (in mW) from the CSNP-PDMS patch exhibits 2.3 times higher amplitude than the no patch condition and a narrower bandwidth than other conditions. Furthermore, improvement in the sensitivity is also achieved through the selection of the aluminum nitride sensing system. The overall combination of the Lamb wave generation and receiver-sensing system in this study is found to be very promising for a broad range of noncontact NDT&E applications.

Acoustic transducers↗
DOE OSTI2023

Aerosol jet printing of piezoelectric surface acoustic wave thermometer

Abstract Surface acoustic wave (SAW) devices are a subclass of micro-electromechanical systems (MEMS) that generate an acoustic emission when electrically stimulated. These transducers also work as detectors, converting surface strain into readable electrical signals. Physical properties of the generated SAW are material dependent and influenced by external factors like temperature. By monitoring temperature-dependent scattering parameters a SAW device can function as a thermometer to elucidate substrate temperature. Traditional fabrication of SAW sensors requires labor- and cost- intensive subtractive processes that produce large volumes of hazardous waste. This study utilizes an innovative aerosol jet printer to directly write consistent, high-resolution, silver comb electrodes onto a Y-cut LiNbO 3 substrate. The printed, two-port, 20 MHz SAW sensor exhibited excellent linearity and repeatability while being verified as a thermometer from 25 to 200 ∘ C. Sensitivities of the printed SAW thermometer are $$-96.9\times 1{0{}^{-6}}^{\circ }$$ − 96.9 × 1 0 − 6 ∘ C −1 and $$-92.0\times 1{0{}^{-6}}^{\circ }$$ − 92.0 × 1 0 − 6 ∘ C −1 when operating in pulse-echo mode and pulse-receiver mode, respectively. These results highlight a repeatable path to the additive fabrication of compact high-frequency SAW thermometers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Self-assembling of formic acid on the partially oxidized p (2×1) Cu(110) surface reconstruction at low coverages

Carbon dioxide (CO 2 ) reduction for synthetic fuel generation could be an integral part of a sustainable energy future. Copper (Cu) is the leading electrocatalyst for CO 2 reduction to produce multiple C-containing products such as C1 and C2 hydrocarbons and oxygenates. Understanding the mechanisms leading to their production could help optimize these pathways further. Adsorption studies of the many possible intermediates on well-characterized surfaces are crucial to elucidating these mechanisms. In this work, we explore the adsorption configurations of formic acid (HCOOH) on the surface of the partially oxidized p (2 × 1) reconstruction of the Cu(110) surface, using low-temperature scanning tunneling and atomic force microscopy, in conjunction with density functional theory modeling. We find that HCOOH adsorbs favorably on the CuO chain comprising the reconstruction. The adsorption interactions involve dative bonding of the carbonyl O to the oxidized Cu and hydrogen bonding of the OH group to the surface O or to an adjacently adsorbed HCOOH molecule. Furthermore, cooperative adsorption of the molecules occurs, forming two- to three-molecule-long oligomer chains, facilitated by intermolecular hydrogen bonding and mutual polarization of the CuO acid-base adsorption sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stanford Thermal Earth Model for the Conterminous United States

Provided here are various forms of the Stanford Thermal Earth Model, as well as the data and methods used for its creation. The predictions produced by this model were visualized in two-dimensional spatial maps across the modeled depths (0-7 km) for the conterminous United States. The thermal earth model is made available as an application programming interface (API) and as feature layers on ArcGIS, which are both provided via links below. A data-driven spatial interpolation algorithm based on physics-informed graph neural networks was used to develop these national temperature-at-depth maps. The model satisfied the three-dimensional heat conduction law by predicting subsurface temperature, surface heat flow, and rock thermal conductivity. Many physical quantities, including bottomhole temperature, depth, geographic coordinates, elevation, sediment thickness, magnetic anomaly, gravity anomaly, gamma-ray flux of radioactive elements, seismicity, and electric conductivity were used as model inputs. Surface heat flow, temperature, and thermal conductivity predictions were constructed for depths of 0-7 km at an interval of 1 km with spatial resolution of 18 km2 per grid cell. The model showed superior temperature, surface heat flow and thermal conductivity mean absolute errors of 4.8C, 8.1 mW/m2 and 0.07 W/(C-m), respectively..

15 GEOTHERMAL ENERGY↗
DOE OSTI2013

Technology for On-Chip Qubit Control with Microfabricated Surface Ion Traps

Trapped atomic ions are a leading physical system for quantum information processing. However, scalability and operational fidelity remain limiting technical issues often associated with optical qubit control. One promising approach is to develop on-chip microwave electronic control of ion qubits based on the atomic hyperfine interaction. This project developed expertise and capabilities at Sandia toward on-chip electronic qubit control in a scalable architecture. The project developed a foundation of laboratory capabilities, including trapping the 171 Yb + hyperfine ion qubit and developing an experimental microwave coherent control capability. Additionally, the project investigated the integration of microwave device elements with surface ion traps utilizing Sandia’s state-of-the-art MEMS microfabrication processing. This effort culminated in a device design for a multi-purpose ion trap experimental platform for investigating on-chip microwave qubit control, laying the groundwork for further funded R&D to develop on-chip microwave qubit control in an architecture that is suitable to engineering development.

42 ENGINEERING↗
DOE OSTI2021

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Materials for Ultra‐Coherent, Mobile, Electron‐Spin Qubits

This research project has had the goal of gaining a better understanding of the physics of electrons bound to the surface of superfluid helium from both experimental and theoretical perspectives. It has particularly been aimed at two areas which had not been well studied: the relaxation and decoherence of the spin of the electrons on the helium surface and how the properties of underlying metallic layers affect the behavior of the electrons when the helium covering the metal is thin. This work is motivated in part by interest in using the spin of these electrons as a quantum bit, or qubit. Low levels of decoherence are advantageous for qubits, and moving the electrons, as one might do in a quantum processor, will be easiest if thin helium films can be employed. It had been suggested that spin decoherence should be very weak for electrons bound to superfluid He, but before this work there have been no quantitative studies of spin relaxation and decoherence. It is especially important to know how moving the electrons across the helium surface would affect their spin coherence. Calculations performed as part of this project show that the Rashba effective magnetic field, the mechanism which limits the spin coherence of mobile electrons in silicon-based devices (an actively pursued qubit technology), is exceptionally weak for electrons bound to helium. This project has identified other decoherence mechanisms which are stronger, but still weak compared to analogous silicon-based structures. Calculated spin coherence times for mobile electrons approach one day, as compared to microseconds in silicon. With coherence times of this magnitude, the spin qubit errors on helium will be completely dominated by errors in the quantum gates. In related work, the possibility of using an artificial spin-orbit interaction (a gradient magnetic field) for quantum operations on the electrons spins was considered. The calculations show that a moderate gradient field, small enough to be generated by a narrow superconducting wire, will enable high-fidelity quantum operations on electrons held in lithographically-defined quantum dots by driving them with a microwave electric field. The spin and motional coherence of the electrons is sufficient to allow high-fidelity 2-qubit quantum operations between electrons in neighboring quantum dots. As an outgrowth of experiments aiming to measure electron spin coherence it was discovered that very high densities of electrons can be stably supported on thin helium films coating ultra-smooth amorphous metallic layers. The measured densities are high enough that the electron system has almost certainly transitioned from an ordered array of electrons, known as a Wigner crystal (ordered by the electrons’ mutual repulsion), to a quantum fluid known as a Fermi liquid. This transition has been a subject of intense interest for over 40 years, since the electron Wigner crystal was first observed with electrons bound to superfluid helium, but it has never been unambiguously observed. Experiments are still underway in these new structures to definitively determine whether true quantum melting of the Wigner crystal has been demonstrated. This work has also catalyzed the development of a new approach for measuring the transport of electrons across very thin helium films, as will be needed for some of the quantum computing applications. The high electron density experiments as well as experiments with electrons bound in quantum dots have led to new techniques which may enable spin coherence measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Jet formation in spallation of metal film from substrate under action of femtosecond laser pulse

It is well known that during ablation by an ultrashort laser pulse, the main contribution to ablation of the substance is determined not by evaporation, but by the thermomechanical spallation of the substance. For identical metals and pulse parameters, the type of spallation is determined by film thickness d{sub f}. An important gauge is metal heating depth d{sub T} at the two-temperature stage, at which electron temperature is higher than ion temperature. We compare cases with d{sub f} < d{sub T} (thin film) and d{sub f} ≫ d{sub T} (bulk target). Radius R{sub L} of the spot of heating by an optical laser is the next (after d{sub f}) important geometrical parameter. The morphology of film bulging in cases where d{sub f} < d{sub T} on the substrate (blistering) changes upon a change in radius R{sub L} in the range from diffraction limit R{sub L} ∼ λ to high values of R{sub L} ≫ λ, where λ ∼ 1 μm is the wavelength of optical laser radiation. When d{sub f} < d{sub T}, R{sub L} ∼ λ, and F{sub abs} > F{sub m}, gold film deposited on the glass target acquires a cupola-shaped blister with a miniature frozen nanojet in the form of a tip on the circular top of the cupola (F{sub abs} and F{sub m} are the absorbed energy and the melting threshold of the film per unit surface area of the film). A new physical mechanism leading to the formation of the nanojet is proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A sub-pore model for multi-scale reaction–diffusion problems in porous media

Applications of reaction–diffusion systems in porous media pose a challenging problem for computational modeling approaches due to their multi-physics and multi-scale nature. The length scales usually span 3–4 orders of magnitude while physical phenomena involved include heat and mass transfer processes, and surface reactions. In this paper, a novel methodology that accounts for all the length scales and physical phenomena involved in a single framework is described. A length scale based dual approach is proposed – the larger pore channels (macro-pores) are resolved using conventional numerical techniques and a novel ‘sub-pore’ model is used to account for the unresolved pore channels (sub-pores) and the important physics therein. The porous network in the sub-pore system is composed of a fractal-like hierarchical system of straight cylindrical pores. Simplified governing equations for mass and energy transport are solved within the sub-pore system along with a reaction kinetics model to account for surface adsorption. An implicit coupling strategy is used to couple the macro-pore and the sub-pore systems so as to ensure conservation. The developed methodology is then applied to a few test cases and it is established that the proposed framework is necessary for problems where the adsorption time scale is much smaller than (diffusion-limited) or comparable to the diffusion time scale. Furthermore, it is also demonstrated that the framework can be potentially used to model the network of porous channels in its entirety thus significantly reducing computational costs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Preface for the special topic collection honoring Dr. Scott Chambers’ 70th birthday and his leadership in the science and technology of oxide thin films

It is an honor to dedicate this special issue to Dr. Scott A. Chambers, who has had a rewarding and impactful career in surface science, spectroscopy, and thin film synthesis. His research career, spanning from his graduate work in the 1970’s to the present day, was built upon pioneering early work in precision thin film synthesis and spectroscopic characterization that occurred beginning in the 1960’s. Notably, this includes the contributions of both Art Gossard to precision film synthesis by molecular beam epitaxy (MBE) and Chuck Fadley to photoelectron spectroscopy; both Art and Chuck were recently honored with JVSTA commemorative issues of their own. Yet Scott is no mere copycat; he extended and expanded their contributions to further advance the field of surface science, and he applied the same scientific rigor to the emerging field of precision epitaxial oxide synthesis. This rigor was perhaps not always appreciated by the more “enthusiastic” members of the community who tended to draw exciting conclusions from limited data. He was once referred to, fondly, by a collaborator as a “spoilsport” for his penchant for using careful, defensible synthesis and characterization to prove that popular models and assumptions of the day did not stand up to scrutiny.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Electroplated Polymer‐Modified Carbon Fiber for Performance‐Enhancing Composite Interfaces

Carbon fiber composite performance relies on the fiber-matrix interface for effective load transfer. To enhance interfacial properties between the fiber and matrix, often carbon fiber surfaces are oxidatively and covalently modified to incorporate chemical functional groups. By contrast, here, noncovalent electrodeposition of functional polyelectrolyte is applied onto conducting carbon fibers from aqueous solutions. A natural polymer, chitosan (CS), is electro-deposited onto the fiber surface, which undergoes multi-scale physical interactions. The bound CS layer with abundant amine functionalities reacts with epoxy moieties within the matrix to improve the interfacial properties. The scalable and energy-efficient electrodeposition eliminates traditional functionalization and sizing requirements of carbon fiber while delivering significantly higher mechanical performance with enhanced consistency. For continuous fiber reinforced composites, compared to conventional fibers, apparent interlaminar shear strength increases by 27%, reaching ≈86 MPa. The short fiber composites with only 2–11 wt.% fibers exhibit ≈20% increase in tensile strength with a peak performance of 120 MPa. Unlike traditionally treated and sized carbon fiber, this approach delivers coated fibers with long shelf-life and allows recovery of both CS in electrolyte form and carbon fiber by continuous electrochemical processing of the modified fibers with inverse polarity; thus, it promotes overall fiber recyclability.

36 MATERIALS SCIENCE↗
DOE OSTI2018

de Haas–van Alphen Effect and Oscillation of the Metal Magnetization

In the focus of our research is the existing theory of the de Haas–van Alphen effect. We show that the Lifshitz–Kosevich formula represents, up to a factor, the amplitude of Fraunhofer diffraction by a circular aperture with radius dependent on the extremal value of the cross-sectional area of Fermi surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Energy of Motion of Internal and Surface Waves in a Two-Layer Hydrodynamic System

We study the energy of wave motion in a two-layer “layer with solid bottom–layer with free surface” hydrodynamic system. The dependences of the energies of motion of internal and surface waves on the geometric and physical parameters of the system are analyzed. The contribution of the second approximation to the total energy of the system is estimated. The reliability of the obtained results is verified. The results are graphically illustrated.

42 ENGINEERING↗
DOE OSTI2019

A switchable polarization-independent THz absorber using a phase change material

In this paper, we propose a tunable polarization-insensitive multi-frequency and broadband absorber (TMBA) based on a phase change material, which is vanadium dioxide (VO{sub 2}). Compared with the prior works, the operation state of such a TMBA can be regulated by the temperature. When the temperature is 350 K, the proposed TMBA can act as an broadband absorber, whose absorption region (absorption is over 90%) runs from 10.04 to 16.22 THz at normal incidence. When the temperature is 300 K and the incident angle is normal, such a TMBA can work as a multi-frequency absorber that has five absorption frequency points exceeding 90%, which are situated at 6.11 THz, 9.51 THz, 12.81 THz, 16.07 THz and 17.55 THz, respectively. To figure out the physical mechanism, the electric field, the surface current and the power loss density of the TMBA are presented, and effect of incident angle and structural parameters on the performance of this TMBA also is given. The results show that, with the incident angle increasing, the absorption of this TMBA is reduced. Such a TMBA can be used as a solar energy harvesting.

14 SOLAR ENERGY↗
DOE OSTI2018

Effect of Width of Kerf on Machining Accuracy and Subsurface Layer After WEDM

Wire electrical discharge machining is an unconventional machining technology that applies physical principles to material removal. The material is removed by a series of recurring current discharges between the workpiece and the tool electrode, and a ‘kerf’ is created between the wire and the material being machined. The width of the kerf is directly dependent not only on the diameter of the wire used, but also on the machine parameter settings and, in particular, on the set of mechanical and physical properties of the material being machined. To ensure precise machining, it is important to have the width of the kerf as small as possible. The present study deals with the evaluation of the width of the kerf for four different metallic materials (some of which were subsequently heat treated using several methods) with different machine parameter settings. The kerf is investigated on metallographic cross sections using light and electron microscopy.

36 MATERIALS SCIENCE↗