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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Prediction and analysis of infra and low-frequency noise of upwind horizontal axis wind turbine using statistical wind speed model

Despite increasing concern about low-frequency noise of modern large horizontal-axis wind turbines (HAWTs), few studies have focused on its origin or its prediction methods. In this paper, infra- and low-frequency (the ILF) wind turbine noise are closely examined and an efficient method is developed for its prediction. Although most previous studies have assumed that the ILF noise consists primarily of blade passing frequency (BPF) noise components, these tonal noise components are seldom identified in the measured noise spectrum, except for the case of downwind wind turbines. In reality, since modern HAWTs are very large, during rotation, a single blade of the turbine experiences inflow with variation in wind speed in time as well as in space, breaking periodic perturbations of the BPF. Consequently, this transforms acoustic contributions at the BPF harmonics into broadband noise components. In this study, the ILF noise of wind turbines is predicted by combining Lowson’s acoustic analogy with the stochastic wind model, which is employed to reproduce realistic wind speed conditions. In order to predict the effects of these wind conditions on pressure variation on the blade surface, unsteadiness in the incident wind speed is incorporated into the XFOIL code by varying incident flow velocities on each blade section, which depend on the azimuthal locations of the rotating blade. The calculated surface pressure distribution is subsequently used to predict acoustic pressure at an observing location by using Lowson’s analogy. These predictions are compared with measured data, which ensures that the present method can reproduce the broadband characteristics of the measured low-frequency noise spectrum. Further investigations are carried out to characterize the IFL noise in terms of pressure loading on blade surface, narrow-band noise spectrum and noise maps around the turbine.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Atomic-scale electrochemistry on the surface of a manganite

The doped manganese oxides (manganites) have been widely studied for their colossal magnetoresistive effects, for potential applications in oxide spintronics, electroforming in resistive switching devices, and are materials of choice as cathodes in modern solid oxide fuel cells. However, little experimental knowledge of the dynamics of the surfaces of perovskite manganites at the atomic scale exists. Here, through in-situ scanning tunnelling microscopy (STM), we demonstrate atomic resolution on samples of La 0.625 Ca 0.375 MnO 3 grown on (001) SrTiO 3 by pulsed laser deposition (PLD). Furthermore, by applying triangular DC waveforms of increasing amplitude to the STM tip, and measuring the tunnelling current, we demonstrate the ability to both perform and monitor surface electrochemical processes at the atomic level, including, for the first time in a manganite, formation of single and multiple oxygen vacancies, disruption of the overlying manganite layers, and removal and deposition of individual atomic units or clusters. Our work paves the way for better understanding of surface oxygen reactions in these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

High-performance finite-difference time-domain simulations of C-Mod and ITER RF antennas

Finite-difference time-domain methods have, in recent years, developed powerful capabilities for modeling realistic ICRF behavior in fusion plasmas [1, 2, 3, 4]. When coupled with the power of modern high-performance computing platforms, such techniques allow the behavior of antenna near and far fields, and the flow of RF power, to be studied in realistic experimental scenarios at previously inaccessible levels of resolution. In this talk, we present results and 3D animations from high-performance FDTD simulations on the Titan Cray XK7 supercomputer, modeling both Alcator C-Mod’s field-aligned ICRF antenna and the ITER antenna module. Much of this work focuses on scans over edge density, and tailored edge density profiles, to study dispersion and the physics of slow wave excitation in the immediate vicinity of the antenna hardware and SOL. An understanding of the role of the lower-hybrid resonance in low-density scenarios is emerging, and possible implications of this for the NSTX launcher and power balance are also discussed. In addition, we discuss ongoing work centered on using these simulations to estimate sputtering and impurity production, as driven by the self-consistent sheath potentials at antenna surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Extension of the general thermal field equation for nanosized emitters

During the previous decade, Jensen et al. developed a general analytical model that successfully describes electron emission from metals both in the field and thermionic regimes, as well as in the transition region. In that development, the standard image corrected triangular potential barrier was used. This barrier model is valid only for planar surfaces and therefore cannot be used in general for modern nanometric emitters. In a recent publication, the authors showed that the standard Fowler-Nordheim theory can be generalized for highly curved emitters if a quadratic term is included to the potential model. In this paper, we extend this generalization for high temperatures and include both the thermal and intermediate regimes. This is achieved by applying the general method developed by Jensen to the quadratic barrier model of our previous publication. We obtain results that are in good agreement with fully numerical calculations for radii R > 4 nm, while our calculated current density differs by a factor up to 27 from the one predicted by the Jensen's standard General-Thermal-Field (GTF) equation. Our extended GTF equation has application to modern sharp electron sources, beam simulation models, and vacuum breakdown theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Broadband angular selectivity of light at the nanoscale: Progress, applications, and outlook

Humankind has long endeavored to control the propagation direction of light. Since time immemorial, shades, lenses, and mirrors have been used to control the flow of light. In modern society, with the rapid development of nanotechnology, the control of light is moving toward devices at micrometer and even nanometer scales. At such scales, traditional devices based on geometrical optics reach their fundamental diffraction limits and cease to work. Nano-photonics, on the other hand, has attracted wide attention from researchers, especially in the last decade, due to its ability to manipulate light at the nanoscale. This review focuses on the nano-photonics systems that aim to select light based on its propagation direction. In the first half of this review, we survey the literature and the current state of the art focused on enabling optical broadband angular selectivity. The mechanisms we review can be classified into three main categories: (i) microscale geometrical optics, (ii) multilayer birefringent materials, and (iii) Brewster modes in plasmonic systems, photonic crystals, and metamaterials. In the second half, we present two categories of potential applications for broadband angularly selective systems. The first category aims at enhancing the efficiency of solar energy harvesting, through photovoltaic process or solar thermal process. The second category aims at enhancing light extracting efficiency and detection sensitivity. Finally, we discuss the most prominent challenges in broadband angular selectivity and some prospects on how to solve these challenges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy

A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems. The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ultra low emittance electron beams from multi-alkali antimonide photocathode operated with infrared light

The intrinsic emittance of electron beams generated from a multi-alkali photocathode operated in a high voltage DC gun is reported. The photocathode showed sensitivity extending to the infrared part of the spectrum up to 830 nm. The measured intrinsic emittances of electron beams generated with light having wavelength longer than 800 nm are approaching the limit imposed by the thermal energy of electrons at room temperature with quantum efficiencies comparable to metallic photocathodes used in operation of modern photoinjectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

We present a generalized framework for multi-component liquid injections to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically-consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear Gradient Theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data is presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense- fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely-applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.

42 ENGINEERING↗
DOE OSTI2016

Possibilities of identifying cyber attack in noisy space of n-dimensional abstract system

This article briefly mentions some selected options of current concept for identifying cyber attacks from the perspective of the new cyberspace of real system. In the cyberspace, there is defined n-dimensional abstract system containing elements of the spatial arrangement of partial system elements such as micro-environment of cyber systems surrounded by other suitably arranged corresponding noise space. This space is also gradually supplemented by a new image of dynamic processes in a discreet environment, and corresponding again to n-dimensional expression of time space defining existence and also the prediction for expected cyber attacksin the noise space. Noises are seen here as useful and necessary for modern information and communication technologies (e.g. in processes of applied cryptography in ICT) and then the so-called useless noises designed for initial (necessary) filtering of this highly aggressive environment and in future expectedly offensive background in cyber war (e.g. the destruction of unmanned means of an electromagnetic pulse, or for destruction of new safety barriers created on principles of electrostatic field or on other principles of modern physics, etc.). The key to these new options is the expression of abstract systems based on the models of microelements of cyber systems and their hierarchical concept in structure of n-dimensional system in given cyberspace. The aim of this article is to highlight the possible systemic expression of cyberspace of abstract system and possible identification in time-spatial expression of real environment (on microelements of cyber systems and their surroundings with noise characteristics and time dimension in dynamic of microelements’ own time and externaltime defined by real environment). The article was based on a partial task of faculty specific research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Validation metrics for turbulent plasma transport

Developing accurate models of plasma dynamics is essential for confident predictive modeling of current and future fusion devices. In modern computer science and engineering, formal verification and validation processes are used to assess model accuracy and establish confidence in the predictive capabilities of a given model. This paper provides an overview of the key guiding principles and best practices for the development of validation metrics, illustrated using examples from investigations of turbulent transport in magnetically confined plasmas. Particular emphasis is given to the importance of uncertainty quantification and its inclusion within the metrics, and the need for utilizing synthetic diagnostics to enable quantitatively meaningful comparisons between simulation and experiment. As a starting point, the structure of commonly used global transport model metrics and their limitations is reviewed. An alternate approach is then presented, which focuses upon comparisons of predicted local fluxes, fluctuations, and equilibrium gradients against observation. The utility of metrics based upon these comparisons is demonstrated by applying them to gyrokinetic predictions of turbulent transport in a variety of discharges performed on the DIII-D tokamak [J. L. Luxon, Nucl. Fusion 42, 614 (2002)], as part of a multi-year transport model validation activity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Second order gyrokinetic theory for particle-in-cell codes

The main idea of the gyrokinetic dynamical reduction consists in a systematical removal of the fast scale motion (the gyromotion) from the dynamics of the plasma, resulting in a considerable simplification and a significant gain of computational time. The gyrokinetic Maxwell–Vlasov equations are nowadays implemented in for modeling (both laboratory and astrophysical) strongly magnetized plasmas. Different versions of the reduced set of equations exist, depending on the construction of the gyrokinetic reduction procedure and the approximations performed in the derivation. The purpose of this article is to explicitly show the connection between the general second order gyrokinetic Maxwell–Vlasov system issued from the modern gyrokinetic theory and the model currently implemented in the global electromagnetic Particle-in-Cell code ORB5. Necessary information about the modern gyrokinetic formalism is given together with the consistent derivation of the gyrokinetic Maxwell–Vlasov equations from first principles. The variational formulation of the dynamics is used to obtain the corresponding energy conservation law, which in turn is used for the verification of energy conservation diagnostics currently implemented in ORB5. This work fits within the context of the code verification project VeriGyro currently run at IPP Max-Planck Institut in collaboration with others European institutions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Texture in thin film silicides and germanides: A review

Silicides and germanides are compounds consisting of a metal and silicon or germanium. In the microelectronics industry, silicides are the material of choice for contacting silicon based devices (over the years, CoSi{sub 2}, C54-TiSi{sub 2}, and NiSi have been adopted), while germanides are considered as a top candidate for contacting future germanium based electronics. Since also strain engineering through the use of Si{sub 1−x}Ge{sub x} in the source/drain/gate regions of MOSFET devices is an important technique for improving device characteristics in modern Si-based microelectronics industry, a profound understanding of the formation of silicide/germanide contacts to silicon and germanium is of utmost importance. The crystallographic texture of these films, which is defined as the statistical distribution of the orientation of the grains in the film, has been the subject of scientific studies since the 1970s. Different types of texture like epitaxy, axiotaxy, fiber, or combinations thereof have been observed in such films. In recent years, it has become increasingly clear that film texture can have a profound influence on the formation and stability of silicide/germanide contacts, as it controls the type and orientation of grain boundaries (affecting diffusion and agglomeration) and the interface energy (affecting nucleation during the solid-state reaction). Furthermore, the texture also has an impact on the electrical characteristics of the contact, as the orientation and size of individual grains influences functional properties such as contact resistance and sheet resistance and will induce local variations in strain and Schottky barrier height. This review aims to give a comprehensive overview of the scientific work that has been published in the field of texture studies on thin film silicide/germanide contacts.

36 MATERIALS SCIENCE↗
DOE OSTI2019

From thermoelectricity to phonoelectricity

Here in this study, we review the history and progress of solid-state heat harvesting. Efficiency models, material metrics, and current research are discussed for thermoelectrics, thermionics, laser-coolers, and modern technologies. Then, we discuss nonequilibrium optical phonon harvest in the phonovoltaic cell. We make an effort to distinguish between the harvest of equilibrium heat, or thermal-electricity, and the targetted harvest of a particular nonequilibrium phonon mode, or phonoelectricity. We survey the state of phonovoltaic research, focusing on phonovoltaic materials, the electron-phonon coupling, and entropy production in a phonovoltaic cell. Throughout this review, discussions are connected to the electron and phonon structures, interactions, and transport. The modern thermal-electric harvesters are shown to reshape broad-spectrum, high-entropy heat into a narrow-spectrum of low-entropy emissions in order to efficiently generate thermal-electricity. Phonoelectricity, in contrast, intervenes before a low-entropy population of nonequilibrium optical phonons becomes high-entropy heat. In particular, the phonovoltaic cell generates phonoelectricity by utilizing the nonequilibrium, low-entropy, and high temperature optical phonon population produced by, e.g., the relaxation of electrons excited by an electric field. A phonovoltaic material has an ultranarrow electronic bandgap, such that the hot optical phonon population can relax by producing electron-hole pairs (and power) instead of multiple acoustic phonons (and entropy). The phonovoltaic device has an electric diode, e.g., a p-n junction, such that the internal electric field of the diode splits the electrons and holes in order to produce an electric current, and thus, power. The low entropy and high-temperature of the nonequilibrium optical phonon population enable efficient, in-situ heat harvesting. Bilayer graphene, for example, can theoretically convert the nonequilibrium population of optical phonons generated in a field-effect transistor into electricity with an efficiency exceeding 70% of the Carnot limit. The thermal-electric devices, in contrast, are either inefficient or restricted to ex-situ power generation. Lastly, as the phonoelectric Carnot limit is defined by the local nonequilibrium between electron and optical phonon populations, rather than the spatial nonequilibrium across the device, the Carnot limit can be very large without inducing melting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

An improved laboratory-based x-ray absorption fine structure and x-ray emission spectrometer for analytical applications in materials chemistry research

X-ray absorption fine structure (XAFS) and x-ray emission spectroscopy (XES) are advanced x-ray spectroscopies that impact a wide range of disciplines. Furthermore, unlike the majority of other spectroscopic methods, XAFS and XES are accompanied by an unusual access model, wherein the dominant use of the technique is for premier research studies at world-class facilities, i.e., synchrotron x-ray light sources. In this paper, we report the design and performance of an improved XAFS and XES spectrometer based on the general conceptual design of Seidler et al. [Rev. Sci. Instrum. 85, 113906 (2014)]. New developments include reduced mechanical degrees of freedom, much-increased flux, and a wider Bragg angle range to enable extended x-ray absorption fine structure (EXAFS) measurement and analysis for the first time with this type of modern laboratory XAFS configuration. This instrument enables a new class of routine applications that are incompatible with the mission and access model of the synchrotron light sources. To illustrate this, we provide numerous examples of x-ray absorption near edge structure (XANES), EXAFS, and XES results for a variety of problems and energy ranges. Highlights include XAFS and XES measurements of battery electrode materials, EXAFS of Ni with full modeling of results to validate monochromator performance, valence-to-core XES for 3d transition metal compounds, and uranium XANES and XES for different oxidation states. Taken en masse , these results further support the growing perspective that modern laboratory-based XAFS and XES have the potential to develop a new branch of analytical chemistry.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

We present OrbNet Denali, a machine learning model for an electronic structure that is designed as a drop-in replacement for groundstate density functional theory (DFT) energy calculations. The model is a message-passing graph neural network that uses symmetryadapted atomic orbital features from a low-cost quantum calculation to predict the energy of a molecule. OrbNet Denali is trained on a vast dataset of 2.3 × 10 6 DFT calculations on molecules and geometries. This dataset covers the most common elements in biochemistry and organic chemistry (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, and I) and charged molecules. OrbNet Denali is demonstrated on several well-established benchmark datasets, and we find that it provides accuracy that is on par with modern DFT methods while offering a speedup of up to three orders of magnitude. For the GMTKN55 benchmark set, OrbNet Denali achieves WTMAD-1 and WTMAD-2 scores of 7.19 and 9.84, on par with modern DFT functionals. For several GMTKN55 subsets, which contain chemical problems that are not present in the training set, OrbNet Denali produces a mean absolute error comparable to those of DFT methods. For the Hutchison conformer benchmark set, OrbNet Denali has a median correlation coefficient of R 2 = 0.90 compared to the reference DLPNO-CCSD(T) calculation and R 2 = 0.97 compared to the method used to generate the training data (ωB97X-D3/def2- TZVP), exceeding the performance of any other method with a similar cost. Similarly, the model reaches chemical accuracy for noncovalent interactions in the S66x10 dataset. For torsional profiles, OrbNet Denali reproduces the torsion profiles of ωB97X-D3/def2-TZVP with an average mean absolute error of 0.12 kcal/mol for the potential energy surfaces of the diverse fragments in the TorsionNet500 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

With the growing reliance of modern supercomputers on accelerator-based architecture such a graphics processing units (GPUs), the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority. While significant strides have been made in the development GPU accelerated, distributed memory algorithms for many modern electronic structure methods, the primary focus of GPU development for Gaussian basis atomic orbital methods has been for shared memory systems with only a handful of examples pursing massive parallelism. Here in this work, we present a set of distributed memory algorithms for the evaluation of the Coulomb and exact exchange matrices for hybrid Kohn–Sham DFT with Gaussian basis sets via direct density-fitted (DF-J-Engine) and seminumerical (sn-K) methods, respectively. The absolute performance and strong scalability of the developed methods are demonstrated on systems ranging from a few hundred to over one thousand atoms using up to 128 NVIDIA A100 GPUs on the Perlmutter supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Identification of novel organic polar materials: A machine learning study with importance sampling

Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to realize the full potential of polar polymer and molecular crystals for modern technological applications, it is paramount to assemble and evaluate all the available data for such compounds, identifying descriptors that could be associated with an emergence of ferroelectricity. In this paper, we utilized data-driven approaches to judiciously shortlist candidate materials from a wide chemical space that could possess ferroelectric functionalities. A machine learning study with importance sampling was employed to address the challenge of having a limited amount of available data on already-known organic ferroelectrics. Sets of molecular- and crystal-level descriptors were combined with a Random Forest Regression algorithm in order to predict the spontaneous polarization of the shortlisted compounds. First-principles simulations were performed to further validate the predictions obtained from the machine learning model.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic structure simulations in the cloud computing environment

The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).

computational chemistry, electronic structure, Clo↗