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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Alicyclic carboxylic acids in soil humic acid as detected with ultrahigh resolution mass spectrometry and multi-dimensional NMR

It has been well accepted that humic acids in soils comprise both aromatic and aliphatic structural units that harbor mainly oxygenated functional groups such as carboxylic acids, aldehydes, ketones, and hydroxyl groups. Recent mass spectral data obtained from electrospray ionization-Fourier transform ion cyclotron resonance mass spectrometry (ESI-FTICRMS) suggest that the main functional groups in humic acids are carboxylic acids bound to both alicyclic and condensed aromatic molecules. It was suggested that these structural entities originate from oxidation of lignin. To provide additional support, detailed structural characteristics were obtained here using several multi-dimensional nuclear magnetic resonance (NMR) techniques to observe the molecular connectivity of humic acid components, with a focus on carboxylic acids in particular. The humic acid sample examined had been shown to exhibit structural characteristics similar to a larger set of soil humic acids. Here in this study, many carboxylic acid resonances were found to correlate with protons that could be assigned to aliphatic and alicyclic chemical shift regions. Functional groups with heteroatoms such as alcohols, some olefins and an assortment of methyl groups were found to correlate within 2–3 bonds of carboxylic acid groups. The collection of structural components and their proximity to a variety of carboxylic groups supports the occurrence of carboxylated alicyclic molecules as important elements of the aliphatic portion of soil humic acids and a pathway from lignin is consistent with recent findings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Latest Minimum Bias and Underlying Event measurements with the ATLAS Detector

The modelling of Minimum Bias and Underlying Event is a crucial component in the description of soft Quantum Chromodynamics processes. They are both described by multi-parton interaction models, the result of proton collisions containing more than one partonic interaction due to collective and beam remnant effects. Recent studies by the ATLAS Experiment at the LHC aiming at measuring Charged-Particle distributions and the properties of the Underlying Event are presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Multifunctionality of chiton biomineralized armor with an integrated visual system

Nature provides a multitude of examples of multifunctional structural materials. There are often trade-offs in these materials because few of them are equally well suited for multiple tasks. One such example is the biomineralized armor of the chiton Acanthopleura granulata, which incorporates an integrated sensory system that includes hundreds of eyes with aragonite-based lens. Here, we used optical experiments to demonstrate directly, for the first time, that these microscopic, mineralized lenses are able to form images. Furthermore, our experiments revealed that the optical performance of these polycrystalline lenses is enhanced by the reduction of spherical aberration through the shape of the lens and that birefringence scattering is minimized by the use of relatively large, co-aligned grains (~10 μm as compared to ~1 μm in the non-eye regions). Additionally, we used multi-scale mechanical testing techniques to show that A. granulata’s lenses are an integral component of its biomineralized armor, but that both the intrinsic and overall mechanical properties of the lenses are compromised as compared to the primary solid regions of the armor plates. Our results demonstrate that as the size, complexity, and functionality of the integrated sensory elements increases, the local mechanical performance of the armor decreases. But, A. granulata has evolved several strategies to compensate for its local mechanical vulnerabilities to form a multifunctional system with co-optimized overall optical and structural functions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Opioids represent a highly-abused and highly potent class of drugs that have become a significant threat to public safety. Often there are little to no pharmacological and toxicological data available for new, illicitly used and abused opioids, and this has resulted in a growing number of serious adverse events, including death. The large influx of new synthetic opioids permeating the street-drug market, including fentanyl and fentanyl analogs, has generated the need for a fast and effective method to evaluate the risk a substance poses to public safety. In response, the US FDA’s Center for Drug Evaluation and Research (CDER) has developed a rapidly-deployable, multi-pronged computational approach to assess a drug’s risk to public health. A key component of this approach is a molecular docking model to predict the binding affinity of biologically uncharacterized fentanyl analogs to the mu opioid receptor. The model was validated by correlating the docking scores of structurally diverse opioids with experimentally determined binding affinities. Fentanyl derivatives with subnanomolar binding affinity at the mu receptor (e.g. carfentanil and lofentanil) have significantly lower binding scores, while less potent fentanyl derivatives have increased binding scores. The strong correlation between the binding scores and the experimental binding affinities suggests that this approach can be used to accurately predict the binding strength of newly identified fentanyl analogs at the mu receptor in the absence of in vitro data and may assist in the temporary scheduling of those substances that pose a risk to public safety.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

New Insertion Device Control System for the APS Upgrade

New Hybrid Permanent Magnet Undulators (HPMUs) have been designed and manufactured using servo motors for precise and reliable gap motion control for the Advanced Photon Source Upgrade (APS-U) project. Meanwhile, existing HPMUs equipped with legacy stepper motors are systematically replaced with servo motors. In parallel with mechanical modifications of the undulators, a comprehensive upgrade has been implemented for the control of the devices. This upgrade includes integration of standardized industrial components for replacement of motor controllers and motor drives using the Kollmorgen Programmable Controller Multi-axis Master (PCMM) controllers and the AKD2G series servo drives. Soft Input Output Controllers (IOCs) are developed and deployed to replace the legacy VME-based IOCs for both single-period undulators and Revolver undulators. In this paper, we will present the architecture of the new insertion device control system, including control mechanisms, interlock protocols, and tools for diagnostics and troubleshooting.

Li, W.↗
NASA NTRS1985

Fracto-emission from fiber-reinforced and particulate filled composites

Fracto-emission (FE) in the emission of particles and photons during and following crack propagation. The types of particles observed include electrons (EE), positive ions (PIE), photons (phE), and excited and ground state neutral emission (NE). In this paper work is presented on the characterization of the various FE components and measurements relating FE to the fracture events and material properties involved. FE characteristics measured include total emission, time dependence relative to crack propagation, species of neutral and ionic components, energy of charged species, and time correlations between pairs of FE components. Experiments on fracture of epoxy, single fibers, fiber/epoxy strands, particulate filled epoxy, and multi-ply fiber/epoxy systems will be presented.

Dickinson, J. T.↗
NASA NTRS1991

Passive dynamic controllers for nonlinear mechanical systems

A methodology for model-independant controller design for controlling large angular motion of multi-body dynamic systems is outlined. The controlled system may consist of rigid and flexible components that undergo large rigid body motion and small elastic deformations. Control forces/torques are applied to drive the system and at the same time suppress the vibration due to flexibility of the components. The proposed controller consists of passive second-order systems which may be designed with little knowledge of the system parameter, even if the controlled system is nonlinear. Under rather general assumptions, the passive design assures that the closed loop system has guaranteed stability properties. Unlike positive real controller design, stabilization can be accomplished without direct velocity feedback. In addition, the second-order passive design allows dynamic feedback controllers with considerable freedom to tune for desired system response, and to avoid actuator saturation. After developing the basic mathematical formulation of the design methodology, simulation results are presented to illustrate the proposed approach to a flexible six-degree-of-freedom manipulator.

Juang, Jer-Nan↗
NASA NTRS1991

Monolithic integrated circuit charge amplifier and comparator for MAMA readout

Prototype ICs for the Solar Heliospheric Observatory's Multi-Anode Microchannel Array (MAMA) have been developed; these ICs' charge-amplifier and comparator components were then tested with a view to pulse response and noise performance. All model performance predictions have been exceeded. Electrostatic discharge protection has been included on all IC connections; device operation over temperature has been consistent with model predictions.

Cole, Edward H.↗
NASA NTRS1997

Parametric Analysis of Cyclic Phase Change and Energy Storage in Solar Heat Receivers

A parametric study on cyclic melting and freezing of an encapsulated phase change material (PCM), integrated into a solar heat receiver, has been performed. The cyclic nature of the present melt/freeze problem is relevant to latent heat thermal energy storage (LHTES) systems used to power solar Brayton engines in microgravity environments. Specifically, a physical and numerical model of the solar heat receiver component of NASA Lewis Research Center's Ground Test Demonstration (GTD) project was developed. Multi-conjugate effects such as the convective fluid flow of a low-Prandtl-number fluid, coupled with thermal conduction in the phase change material, containment tube and working fluid conduit were accounted for in the model. A single-band thermal radiation model was also included to quantify reradiative energy exchange inside the receiver and losses through the aperture. The eutectic LiF-CaF2 was used as the phase change material (PCM) and a mixture of He/Xe was used as the working fluid coolant. A modified version of the computer code HOTTube was used to generate results in the two-phase regime. Results indicate that parametric changes in receiver gas inlet temperature and receiver heat input effects higher sensitivity to changes in receiver gas exit temperatures.

Hall, Carsie A., III↗
NASA NTRS1997

Dynamic Simulation of a Wave Rotor Topped Turboshaft Engine

The dynamic behavior of a wave rotor topped turboshaft engine is examined using a numerical simulation. The simulation utilizes an explicit, one-dimensional, multi-passage, CFD based wave rotor code in combination with an implicit, one-dimensional, component level dynamic engine simulation code. Transient responses to rapid fuel flow rate changes and compressor inlet pressure changes are simulated and compared with those of a similarly sized, untopped, turboshaft engine. Results indicate that the wave rotor topped engine responds in a stable, and rapid manner. Furthermore, during certain transient operations, the wave rotor actually tends to enhance engine stability. In particular, there is no tendency toward surge in the compressor of the wave rotor topped engine during rapid acceleration. In fact, the compressor actually moves slightly away from the surge line during this transient. This behavior is precisely the opposite to that of an untopped engine. The simulation is described. Issues associated with integrating CFD and component level codes are discussed. Results from several transient simulations are presented and discussed.

Greendyke, R. B.↗
NASA NTRS2012

An Algorithm for Detection of Ground and Canopy Cover in Micropulse Photon-Counting Lidar Altimeter Data in Preparation of the ICESat-2 Mission

The Ice, Cloud and Land Elevation Satellite-II (ICESat-2) mission has been selected by NASA as a Decadal Survey mission, to be launched in 2016. Mission objectives are to measure land ice elevation, sea ice freeboard/ thickness and changes in these variables and to collect measurements over vegetation that will facilitate determination of canopy height, with an accuracy that will allow prediction of future environmental changes and estimation of sea-level rise. The importance of the ICESat-2 project in estimation of biomass and carbon levels has increased substantially, following the recent cancellation of all other planned NASA missions with vegetation-surveying lidars. Two innovative components will characterize the ICESat-2 lidar: (1) Collection of elevation data by a multi-beam system and (2) application of micropulse lidar (photon counting) technology. A micropulse photon-counting altimeter yields clouds of discrete points, which result from returns of individual photons, and hence new data analysis techniques are required for elevation determination and association of returned points to reflectors of interest including canopy and ground in forested areas. The objective of this paper is to derive and validate an algorithm that allows detection of ground under dense canopy and identification of ground and canopy levels in simulated ICESat-2-type data. Data are based on airborne observations with a Sigma Space micropulse lidar and vary with respect to signal strength, noise levels, photon sampling options and other properties. A mathematical algorithm is developed, using spatial statistical and discrete mathematical concepts, including radial basis functions, density measures, geometrical anisotropy, eigenvectors and geostatistical classification parameters and hyperparameters. Validation shows that the algorithm works very well and that ground and canopy elevation, and hence canopy height, can be expected to be observable with a high accuracy during the ICESat-2 mission. A result relevant for instrument design is that even the two weaker beam classes considered can be expected to yield useful results for vegetation measurements (93.01-99.57% correctly selected points for a beam with expected return of 0.93 mean signals per shot (msp9) and 72.85% - 98.68% for 0.48 msp (msp4)). Resampling options affect results more than noise levels. The algorithm derived here is generally applicable for analysis of micropulse lidar altimeter data collected over forested areas as well as other surfaces, including land ice, sea ice and land surfaces.

Herzfeld, Ute C.↗
NASA NTRS2012

Command Center Training Tool (C2T2)

This abstract presents the training approach taken to create a management-centered, experiential learning solution for the Virginia Port Authority's Port Command Center. The resultant tool, called the Command Center Training Tool (C2T2), follows a holistic approach integrated across the training management cycle and within a single environment. The approach allows a single training manager to progress from training design through execution and AAR. The approach starts with modeling the training organization, identifying the organizational elements and their individual and collective performance requirements, including organizational-specific performance scoring ontologies. Next, the developer specifies conditions, the problems, and constructs that compose exercises and drive experiential learning. These conditions are defined by incidents, which denote a single, multi-media datum, and scenarios, which are stories told by incidents. To these layered, modular components, previously developed meta-data is attached, including associated performance requirements. The components are then stored in a searchable library An event developer can create a training event by searching the library based on metadata and then selecting and loading the resultant modular pieces. This loading process brings into the training event all the previously associated task and teamwork material as well as AAR preparation materials. The approach includes tools within an integrated management environment that places these materials at the fingertips of the event facilitator such that, in real time, the facilitator can track training audience performance and resultantly modify the training event. The approach also supports the concentrated knowledge management requirements for rapid preparation of an extensive AAR. This approach supports the integrated training cycle and allows a management-based perspective and advanced tools, through which a complex, thorough training event can be developed.

Jones, Phillip↗
NASA NTRS2011

Integrated Arrays on Silicon at Terahertz Frequencies

In this paper we explore various receiver font-end and antenna architecture for use in integrated arrays at terahertz frequencies. Development of wafer-level integrated terahertz receiver front-end by using advanced semiconductor fabrication technologies and use of novel integrated antennas with silicon micromachining are reported. We report novel stacking of micromachined silicon wafers which allows for the 3-dimensional integration of various terahertz receiver components in extremely small packages which easily leads to the development of 2- dimensioanl multi-pixel receiver front-ends in the terahertz frequency range. We also report an integrated micro-lens antenna that goes with the silicon micro-machined front-end. The micro-lens antenna is fed by a waveguide that excites a silicon lens antenna through a leaky-wave or electromagnetic band gap (EBG) resonant cavity. We utilized advanced semiconductor nanofabrication techniques to design, fabricate, and demonstrate a super-compact, low-mass submillimeter-wave heterodyne frontend. When the micro-lens antenna is integrated with the receiver front-end we will be able to assemble integrated heterodyne array receivers for various applications such as multi-pixel high resolution spectrometer and imaging radar at terahertz frequencies.

silicon micromaching↗
DOE OSTI2024

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

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

50 KW Multi-beam Klystron

Statement of problem or situation that is being addressed: microwave power sources (such as klystrons) offering an increased efficiency (80% or above) are needed for various applications. Of a particular interest is a source at 952.6 MHz delivering 50kW (continuous) CW for the RF systems for ion acceleration in the Energy Electron Ion Collider EIC being developed at Thomas Jefferson National Accelerator Facility. General statement of how this problem is being addressed: A novel tube (klystron) concept with efficiency in excess of 80%, delivering 50 kW CW at 952.6 MHz MHz is proposed. It is a combination of proven technologies put together: its uses multiple beams to have its perveance low to boost beam-power to RF efficiency. It uses a partially grounded depressed collector (as invented by Omega P R&D) with a carefully tailored beam distribution after the cavity chain to recover energy thereby increasing the overall efficiency even more. A low operating voltage makes the tube more user-friendly avoiding need for costly modulators and oil insulation. A sectioned solenoid is used to insure superb beam-matching to all components downstream of the electron gun, increasing the tube performances. What is to be done in Phase I: The overall goal of this project is to develop, design, engineer, manufacture and test a multi-beam klystron operating in CW regime, delivering 50kW CW of power at 952.6 MHz. The effort is to be coordinated with TJNAF to insure excellent compatibility with the facility. The device will have a high efficiency >80% (operating at 12kV). The main goals during Phase I are to numerically simulate and optimize the klystron main components, namely the gun, the RF cavity chain, the multi-channel-channel partially grounded depressed collector, and the magnetic system. Preliminary engineering issues will be coordinated by Omega-P R&D with its strategic alliance partner Calabazas Creek Research Inc., which expected to participate formally during Phase II in final design and fabrication. Commercial Applications and Other Benefits: The klystrons of this type can serve as the main RF-energy source of in RF-systems for accelerators which have found their applications both in science and industry, and is of high interest to Thomas Jefferson National Accelerator Facility.

RF power sources, klystron, high efficiency, CW, e↗
DOE OSTI2022

A Feasibility Study on Use of an Accelerometer to Measure the Dynamic Forces in Turning

Metal cutting is a highly dynamic process that generates continuously varying forces. Measurement of these forces is essential to characterizing a cutting process and to fully utilize the machine tool. A force dynamometer is often used to measure these varying forces; however, it is limited by the natural frequency of the sensor and can sometimes be hard to set up on a machine. Therefore, this study aims to estimate the dynamic component of the cutting force using an accelerometer placed directly below the cutting edge. The placement of the sensor helps achieving better signal to noise ratio (S/N). The cutting tool is modelled as a single degree of freedom (SDOF) system relative to the workpiece and dynamic loads are experimentally simulated on it. The measured acceleration is numerically integrated to obtain velocity and deflection, which along with the natural frequency (ω n ) and damping ratio (ζ), is used to predict the dynamic load using the system equation. The dynamic forces tested over a wide range of frequencies, show good agreement with the data from simultaneous dynamometer measurement and the force estimated using the proposed method. The study shows the feasibility of this method in a real cutting scenario and the capability to apply it to a multi DOF system. One major limitation is the inability to capture the static or quasi-static component of the cutting force.

Cutting vibrations↗
DOE OSTI2017

Initial CEED API (CEED-MS10)

Key components of CEED software development involve fast finite element operator storage and evaluation, architecture optimizations, performant algorithms for all orders, global kernels for finite element operators, efficient use of the memory sub-system, optimal data locality and motion, enhanced scalability and parallelism, and fast tensor contractions. As ultimate goals of the project, CEED is exploring and identifying the best algorithms for the full range of discretizations and applying algorithmic and software development to support ECP applications’ needs. In this milestone, we initiated the development and implementation of a common CEED API consisting of two main components: low-level and high-level APIs. We accomplished the goal of having the low-level component ready for the release of CEED v1.0 in the next quarter, see CEED-MS13. In this report we also provide a highlight from CEED’s integration with the MARBL app and the corresponding Laghos miniapp. A main theme in this work has been the systematic transition of advanced algorithms, developed and tested in Laghos, to the large-scale multi-physics settings of the MARBL code. The low-level CEED API provides a set of FE kernels and components for writing new low-level kernels. Examples include: vector and sparse linear algebra, element matrix assembly over a batch of elements, partial assembly and action for efficient high-order operators like mass, diffusion, advection, etc. The main goal of the low-level API is to establish the basis for the high-level API. Also, identifying such low-level kernels and providing a reference implementation for them serves as the basis for collaboration with vendors and STs. Another goal for the low-level API is to make it easy for applications with their own discretization infrastructure, who do not want to switch directly to using the high-level CEED API, to still evaluate and use the core operations provided by the low-level API. One of the challenges with high-order methods is that a global sparse matrix is no longer a good representation of a high-order linear operator, both with respect to the FLOPs needed for its evaluation, as well as the memory transfer needed for a matvec. Thus, another important question we tried to address while developing the low-level API is: is it possible to abstract out in a natural and efficient way the different implementations and data structures that arise when dealing with various computational device types: CPUs, GPUs, etc. Fully answering this question is beyond the scope of this particular milestone, since that requires longer time as we develop and expand the devices we support. The future high-level API will be the frontend provided by CEED consisting of high-level abstractions such as meshes, finite element spaces and solutions, bilinear forms, solvers, etc. At this high-level, an important aspect of the API will be to provide a uniform abstraction layer for writing code in a portable manner. To achieve that, we plan to utilize the MPI programming model combined with a device abstraction layer (DAL) for finite element computations that we will develop. The DAL will serve as the bridge between the low- and the high-level APIs, allowing a variety of programming models to be used for the low-level kernel implementations. The software artifacts delivered as part of this milestone include an initial CEED API software implementation (libCEED) provided through the CEED website, http://ceed.exascaleproject.org and the CEED GitHub organization, http://github.com/ceed. In addition to details and results from the above R&D efforts, in this document we are also reporting on other project-wide activities performed in Q1 of FY18, including: the Nek5000 v17.0 MFEM v3.3.2 and PETSc v3.8 releases, collaborations with ECP/ST and SciDAC projects, the inaugural Nek5000 hackathon and various outreach activities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗