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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 OSTI2012

Transition from order to chaos, and density limit, in magnetized plasmas

It is known that a plasma in a magnetic field, conceived microscopically as a system of point charges, can exist in a magnetized state, and thus remain confined, inasmuch as it is in an ordered state of motion, with the charged particles performing gyrational motions transverse to the field. Here, we give an estimate of a threshold, beyond which transverse motions become chaotic, the electrons being unable to perform even one gyration, so that a breakdown should occur, with complete loss of confinement. The estimate is obtained by the methods of perturbation theory, taking as perturbing force acting on each electron that due to the so-called microfield, i.e., the electric field produced by all the other charges. We first obtain a general relation for the threshold, which involves the fluctuations of the microfield. Then, taking for such fluctuations, the formula given by Iglesias, Lebowitz, and MacGowan for the model of a one component plasma with neutralizing background, we obtain a definite formula for the threshold, which corresponds to a density limit increasing as the square of the imposed magnetic field. Such a theoretical density limit is found to fit pretty well the empirical data for collapses of fusion machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Spiral growth of topological insulator Sb{sub 2}Te{sub 3} nanoplates

Sb{sub 2}Te{sub 3} nanoplates synthesized by vapor phase deposition method have been systemically investigated employing atomic force microscopy, which exhibit regular spiral structures on the surface. The height of spiral steps is determined to be 1 nm corresponding to one quintuple layer, with an inter-step separation ranging from 500 nm to 1 {mu}m. Growth mechanism of spiral structures on the Sb{sub 2}Te{sub 3} nanoplate surface is elucidated, which can be applied to other layered materials with van der Waals epitaxy growth. The electrostatic properties of Sb{sub 2}Te{sub 3} nanoplates with spiral structures are also simultaneously characterized.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Dynamics of submicron aerosol droplets in a robust optical trap formed by multiple Bessel beams

In this paper, we model the three-dimensional escape dynamics of single submicron-sized aerosol droplets in optical multiple Bessel beam traps. Trapping in counter-propagating Bessel beams (CPBBs) is compared with a newly proposed quadruple Bessel beam (QBB) trap, which consists of two perpendicularly arranged CPBB traps. Calculations are performed for perfectly and imperfectly aligned traps. Mie-theory and finite-difference time-domain methods are used to calculate the optical forces. The droplet escape kinetics are obtained from the solution of the Langevin equation using a Verlet algorithm. Provided the traps are perfectly aligned, the calculations indicate very long lifetimes for droplets trapped either in the CPBB or in the QBB trap. However, minor misalignments that are hard to control experimentally already severely diminish the stability of the CPBB trap. By contrast, such minor misalignments hardly affect the extended droplet lifetimes in a QBB trap. The QBB trap is found to be a stable, robust optical trap, which should enable the experimental investigation of submicron droplets with radii down to 100 nm. Optical binding between two droplets and its potential role in preventing coagulation when loading a CPBB trap is briefly addressed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Microspherical photonics: Sorting resonant photonic atoms by using light

A method of sorting microspheres by resonant light forces in vacuum, air, or liquid is proposed. Based on a two-dimensional model, it is shown that the sorting can be realized by allowing spherical particles to traverse a focused beam. Under resonance with the whispering gallery modes, the particles acquire significant velocity along the beam direction. This opens a unique way of large-volume sorting of nearly identical photonic atoms with 1/Q accuracy, where Q is the resonance quality factor. This is an enabling technology for developing super-low-loss coupled-cavity structures and devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

Conventional machine-learning (ML) models in computational chemistry learn to directly predict molecular properties using quantum chemistry only for reference data. While these heuristic ML methods show quantum-level accuracy with speeds several orders of magnitude faster than traditional quantum chemistry methods, they suffer from poor extensibility and transferability; i.e., their accuracy degrades on large or new chemical systems. Incorporating quantum chemistry frameworks into the ML models directly solves this problem. Here we take the structure of semiempirical quantum mechanics (SEQM) methods to construct dynamically responsive Hamiltonians. SEQM methods use empirical parameters fitted to experimental properties to construct reduced-order Hamiltonians, facilitating much faster calculations than ab initio methods but with compromised accuracy. By replacing these static parameters with machine-learned dynamic values inferred from the local environment, we greatly improve the accuracy of the SEQM methods. Trained on molecular energies and atomic forces, these dynamically generated Hamiltonian parameters show a strong correlation with atomic hybridization and bonding. Trained with only about 60,000 small organic molecular conformers, the resulting model retains interpretability, extensibility, and transferability when testing on much larger chemical systems and predicting various molecular properties. Overall, this work demonstrates the virtues of incorporating physics-based descriptions with ML to develop models that are simultaneously accurate, transferable, and interpretable.

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

Competition response of cloud supersaturation explains diminished Twomey effect for smoky aerosol in the tropical Atlantic

The Twomey effect brightens clouds by increasing aerosol concentrations, which activates more droplets and decreases cloud supersaturation in response to more competition for water vapor. To quantify this competition response, we used marine low cloud observations in clean and smoky conditions at Ascension Island in the tropical South Atlantic during the Layered Aerosol Smoke Interactions with Cloud (LASIC) campaign. These observations show similar increases in droplet number for increased accumulation-mode particles from surface-based and satellite cloud retrievals, demonstrating the importance of below-cloud aerosol measurements for retrieving aerosol–cloud interactions (ACI) in clean and smoky aerosol conditions. Four methods for estimating cloud supersaturation from aerosol–cloud measurements were compared, with cloud scene-based and parcel-based methods showing sufficient variability for a strong dependence on both aerosol accumulation number concentration and cloud-base updraft velocities. Decomposing aerosol-related changes in cloud albedo and optical depth shows the calculated competition response accounts for dampening the activation response by 12 to 35%, explaining the diminished Twomey effect at high aerosol concentrations observed for smoky conditions at LASIC and previously around the world. This result was consistent for independent supersaturation retrievals by cloud scene-based droplet number and cloud condensation nuclei and parcel-based multimode size-resolving Lagrangian methods. Translating aerosol effects to local radiative forcing with clean conditions as a proxy for preindustrial and smoky conditions for present-day showed that the competition response reduces cooling from the Twomey radiative forcing by 12 to 35%, providing an essential process-specific constraint for improving the representation of aerosol competition in climate model simulation of indirect aerosol forcing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Quantum friction in arbitrarily directed motion

In quantum friction, the electromagnetic fluctuation-induced frictional force decelerating an atom which moves past a macroscopic dielectric body, has so far eluded experimental evidence despite more than three decades of theoretical studies. Inspired by the recent finding that dynamical corrections to such an atom's internal dynamics are enhanced by one order of magnitude for vertical motion—compared with the paradigmatic setup of parallel motion—here we generalize quantum friction calculations to arbitrary angles between the atom's direction of motion and the surface in front of which it moves. Motivated by the disagreement between quantum friction calculations based on Markovian quantum master equations and time-dependent perturbation theory, we carry out our derivations of the quantum frictional force for arbitrary angles by employing both methods and compare them.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Hybrid Kohn-Sham+Thomas-Fermi scheme for high-temperature density functional theory

We report density functional theory has revolutionised our understanding of dense, strongly coupled systems in the condensed-matter limit. At elevated temperatures, such as those found in warm dense matter and dense plasma, the computational cost of calculating enough states to accurately describe a thermal ensemble of electrons is a major obstacle to practical Kohn-Sham calculations. This problem has recently been tackled from a number of approaches, including a plane-wave approximation for electrons at high energy. In this work, we demonstrate how the Thomas-Fermi density of states, equivalent to a local plane-wave approximation, can yield improved results for thermodynamic quantities, electron density profiles, and interatomic forces while requiring fewer states than existing methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Maximally local two-nucleon interactions at N 3 LO in Δ -less chiral effective field theory

We present new maximally local two-nucleon interactions derived in Δ -less chiral effective field theory up to next-to-next-to-next-to-leading order ( N 3 LO ), which include all contact and pion-exchange contributions to the nuclear Hamiltonian up to this order. Our interactions are fit to nucleon-nucleon phase shifts using a Bayesian statistical approach, and explore a wide cutoff range from 0.6 – 0.9 fm ( ≈ 660 – 440 MeV ). These interactions can be straightforwardly employed in quantum Monte Carlo methods, such as the auxiliary field diffusion Monte Carlo method. Together with local three-nucleon forces, calculations with these new interactions will provide improved benchmarks for the structure of atomic nuclei and serve as crucial input to analyses of astrophysical phenomena of neutron stars, such as binary neutron-star mergers. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Trends of Neutron Skins and Radii of Mirror Nuclei from First Principles

The neutron skin of atomic nuclei impacts the structure of neutron-rich nuclei, the equation of state of nucleonic matter, and the size of neutron stars. Here we predict the neutron skin of selected light- and medium-mass nuclei using coupled-cluster theory and the auxiliary field diffusion Monte Carlo method with two- and three-nucleon forces from chiral effective field theory. We find a linear correlation between the neutron skin and the isospin asymmetry in agreement with the liquid-drop model and compare with data. We also extract the linear relationship that describes the difference between neutron and proton radii of mirror nuclei and quantify the effect of charge symmetry breaking terms in the nuclear Hamiltonian. In conclusion, our results for the mirror-difference charge radii and binding energies per nucleon agree with existing data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A Novel Framework for Parametric Analysis of Coastal Transition Zone Modeling

Abstract Vulnerability of coastal regions to extreme events motivates an operational coupled inland‐coastal modeling strategy focusing on the coastal transition zone (CTZ), an area between the coast and upland river. To tackle this challenge, we propose a top‐down framework for investigating the contribution of different processes to the hydrodynamics of CTZs with various geometrical shapes, different physical properties, and under several forcing conditions. We further propose a novel method, called tidal vanishing point (TVP), for delineating the extent of CTZs through the upland. We demonstrate the applicability of our framework over the United States East and Gulf coasts. We categorize CTZs in the region into three classes, namely, without estuary (direct river–coast connection), triangular‐, and trapezoidal‐shaped estuary. The results show that although semidiurnal tidal constituents are dominant in most cases, diurnal tidal constituents become more prevalent in the river segment as the discharge increases. Also, decreasing the bed roughness value promotes more significant changes in the results than increasing it by the same value. Additionally, the estuary promotes tidal energy attenuation and consequently decreases the reach of tidal signals through the upland. The proposed framework is generic and extensible to any coastal region.

Chegini, Taher↗
DOE OSTI2012

Transparent conductive indium zinc oxide films prepared by pulsed plasma deposition

Transparent conductive indium zinc oxide films were prepared by pulsed plasma deposition from a ceramic target (90 wt. % In{sub 2}O{sub 3} and 10 wt. % ZnO). The dependences of film properties upon the substrate temperature was investigated using characterization methods including x-ray diffraction, atomic force microscope, Hall measurement, ultraviolet-visible spectroscopy, and x-ray photoelectron spectroscopy. The films grown at room temperature had a rather smooth surface due to the amorphous structure, with a root mean square roughness of less than 1 nm. The atomic ratio of Zn/(Zn + In) in these films is 15.3 at. %, which is close to that in the target, and the chemical states of indium and zinc atoms were In{sup 3+} and Zn{sup 2+}, respectively. The films deposited on a substrate with a temperature of 200 Degree-Sign C exhibited polycrystalline structure and a preferred growth orientation along the (222) plane. Here the electrical properties were improved due to the better crystallinity, with the films exhibiting a minimum resistivity value of 4.2 Multiplication-Sign 10{sup -4}{Omega} cm, a maximum carrier mobility of 45 cm{sup 2} V{sup -1} s{sup -1}, and an optical transmittance over 80% in the visible region.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-C-19A-02: An Innovative Critical Organ Repositioner Device for Use During Radiotherapy Treatments

Purpose: In most radiation oncology applications the use of shape memory alloy (SMA) actuation can be extremely beneficial in sparing normal structures by relocating them away from the path of the external beam, or placing distance between the structure and radiation source such as in Brachytherapy. Implementation of this organ repositioner device in conjunction with IMRT could open new possibilities for dose escalation and significant dose reduction to normal tissues. Similarly, in high dose rate brachytherapy applications, the ideal effective dose may not be delivered to the target volume due to toxicity concerns to adjacent critical structures. Here we present a dual functioning device manufactured from SMA materials to: 1) provide a desirable tool to reposition the organ at risk away from the radiation source, and 2) facilitate localization when imaging the area. Methods: A Nitinol based actuator with controlled force and displacement will be incorporated in the design of an organ repositioner (e.g., a rectal marker) with the ability to recall a pre-defined shape at temperature T1 (body temp) and shift back to its original shape at temperature T2 (to facilitate removal). An open distal end permits the marker to function as a part of a barium delivery system. Results: An example of this SMA manufactured in our laboratory for atrial fibrillation radio frequency ablation is the esophagus SMA positioner, designed to position the esophagus away from the ablation area. This device shows the maximum strain in the deflected esophagus to be less than 3%. The prototype positioner deflected the organ at risk by 5 cm away from the site of ablation. Conclusions: The organ repositioner device is feasible for use in clinics, provides patient comfort due to its gradual deflection, and has dual functionality in repositioning the organ at risk as well as serving as a localization device.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

A Gene Cluster That Encodes Histone Deacetylase Inhibitors Contributes to Bacterial Persistence and Antibiotic Tolerance in Burkholderia thailandensis

Persister cells are genetically identical variants in a bacterial population that have phenotypically modified their physiology to survive environmental stress. In bacterial pathogens, persisters are able to survive antibiotic treatment and reinfect patients in a frustrating cycle of chronic infection. To better define core persistence mechanisms for therapeutics development, we performed transcriptomics analyses of Burkholderia thailandensis populations enriched for persisters via three methods: flow sorting for low proton motive force, meropenem treatment, and culture aging. Although the three persister-enriched populations generally displayed divergent gene expression profiles that reflect the multimechanistic nature of stress adaptations, there were several common gene pathways activated in two or all three populations. These include polyketide and nonribosomal peptide synthesis, Clp proteases, mobile elements, enzymes involved in lipid metabolism, and ATP binding cassette (ABC) transporter systems. In particular, identification of genes that encode polyketide synthases (PKSs) and fatty acid catabolism factors indicates that generation of secondary metabolites, natural products, and complex lipids could be part of the metabolic program that governs the persistence state. We also found that loss-of-function mutations in the PKS-encoding gene locus BTH_I2366, which plays a role in biosynthesis of histone deacetylase (HDAC) inhibitors, resulted in increased sensitivity to antibiotics targeting DNA replication. Furthermore, treatment of multiple bacterial pathogens with a fatty acid synthesis inhibitor, CP-640186, potentiated the efficacy of meropenem against the persister populations. Altogether, our results suggest that bacterial persisters may exhibit an outwardly dormant physiology but maintain active metabolic processes that are required to maintain persistence.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Specific Features of the Domain Structure of BaTiO{sub 3} Crystals during Thermal Heating and Cooling

This paper presents the results of the study of the domain structure of barium titanate crystals in a wide temperature range including the Curie point (T{sub C}) using the polarization-optical method in the reflected light and the force microscopy of the piezoelectric response. It is shown that a new a–c domain structure forms during cyclic heating of the crystal above T{sub C} and subsequent cooling to the ferroelectric phase. The role of uncompensated charges appeared on the crystal surface during the phase transition and their influence on the formation of the domain structure during cooling are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Biologically Active Hybrid Nanosystems Based on Zero-Valent Selenium Nanoparticles, Biocompatible Polymers, and Polyelectrolitic Complex

The molecular-conformal, morphological, and kinetic characteristics of selenium-containing nanosystems (NSs) based of biocompatible polymer matrices of different origins modified Se{sup 0} nanoparticles for the Se{sup 0} : polymer mass ratio ν = 0.1 have been analyzed using static and dynamic light scattering methods, UV spectroscopy, flow birefringence, and atomic force and transmission electron microscopies. We have determined the rate constants for the formation of selenium-containing NSs, the size characteristics of the corresponding nanostructures, as well as their shape, molecular mass, and density. It is found that isolated dense spherical polymolecular selenium-containing nanostructures are formed in the aqueous solution. Our results can be used as the physicochemical foundation for the modification of polymer materials with clearly manifested physiological activity by biogenic elements in the zero-valent form.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Sources of Uncertainty in Modeled Land Carbon Storage within and across Three MIPs: Diagnosis with Three New Techniques

Terrestrial carbon cycle models have incorporated increasingly more processes as a means to achieve more-realistic representations of ecosystem carbon cycling. Despite this, there are large across-model variations in the simulation and projection of carbon cycling. Several model intercomparison projects (MIPs), for example, the fifth phase of the Coupled Model Intercomparison Project (CMIP5) (historical simulations), Trends in Net Land–Atmosphere Carbon Exchange (TRENDY), and Multiscale Synthesis and Terrestrial Model Intercomparison Project (MsTMIP), have sought to understand intermodel differences. Here in this study, the authors developed a suite of new techniques to conduct post-MIP analysis to gain insights into uncertainty sources across 25 models in the three MIPs. First, terrestrial carbon storage dynamics were characterized by a three-dimensional (3D) model output space with coordinates of carbon residence time, net primary productivity (NPP), and carbon storage potential. The latter represents the potential of an ecosystem to lose or gain carbon. This space can be used to measure how and why model output differs. Models with a nitrogen cycle generally exhibit lower annual NPP in comparison with other models, and mostly negative carbon storage potential. Second, a transient traceability framework was used to decompose any given carbon cycle model into traceable components and identify the sources of model differences. The carbon residence time (or NPP) was traced to baseline carbon residence time (or baseline NPP related to the maximum carbon input), environmental scalars, and climate forcing. Third, by applying a variance decomposition method, the authors show that the intermodel differences in carbon storage can be mainly attributed to the baseline carbon residence time and baseline NPP (>90% in the three MIPs). The three techniques developed in this study offer a novel approach to gain more insight from existing MIPs and can point out directions for future MIPs. Finally, since this study is conducted at the global scale for an overview on intermodel differences, future studies should focus more on regional analysis to identify the sources of uncertainties and improve models at the specified mechanism level.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Investigation of Gravity-Driven Infiltration Instabilities in Smooth and Rough Fractures Using a Pairwise-Force Smoothed Particle Hydrodynamics Model

In this work, we use a three-dimensional multiphase pairwise-force smoothed particle hydrodynamics (PF-SPH) method to simulate infiltration dynamics in smooth and rough fractures. We investigate the influence of roughness and injection rate on the fluid flow profile and flow velocity. Three types of fractures are considered with different degrees of roughness, including a smooth fracture. Both the rough and smooth fractures exhibit flow instability, fingering, and intermittent flow regimes for low infiltration rates. A stable fluid profile only is achieved for high fluxes when fractures are fully saturated. In all considered fractures, the mean flow velocity exponentially increases with increasing infiltration rate. To characterize the flow instability, we calculate standard deviations of the velocity in different sections of the fracture relative to the mean flow velocity. For the considered infiltration rates, we find that roughness decreases the flow velocity and increases the velocity standard deviations. Hence, we observe that the likelihood of discontinuities in flow regimes increases with the degree of roughness.

58 GEOSCIENCES↗