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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality

Copper oxide nanoclusters have a wide range of catalytic applications, such as the selective oxidation of hydrocarbons. O 2 binding to the catalyst, activation, and release upon reagent oxidation are key events in these catalytic chemistries. Furthermore, these events are expected to be accompanied by significant structural changes of the Cu clusters, because O atoms integrate into the cluster, rather than bind to its surface. Topping the complexity of the problem, partially oxidized Cu clusters are known to exhibit strong fluxionality and feature diverse and interconverting structures and oxygen contents in conditions of oxidative dehydrogenation (ODH). Hence, a significant dynamic coupling between the “hot” O 2 molecule impacting the cluster at reaction temperatures and the cluster fluxionality can be expected. In this work, we focus on the dynamics of dioxygen integration into a partially oxidized Cu cluster supported on hydroxylated amorphous alumina–a system recently reported to be an exceptionally selective catalyst for cyclohexane ODH with very little CO produced, whose mechanistic underpinnings are of utmost interest. The statistics over a swarm of adsorption and scattering trajectories where O 2 hits various sites on the cluster at reaction temperature shows that the O 2 binding does not only follow the minimal energy paths. O 2 also rarely integrates into the cluster in a single step and instead first binds to a single Cu atom via either an η 1 -O 2 or an η 2 -O 2 mode. Surprisingly, this step often has a higher barrier than the subsequent O 2 integration and dissociation, which in turn take multiple steps and complete the oxidation process. Dynamic trajectories starting from the key transition state of integration of the adsorbed O 2 can also lead to different intermediate structures during or right after the dissociation, due to the energy released from the transition state and the thermal intracluster effects. From these activated O 2 chemisorbed structures, O 2 dissociation occurs with moderate barriers (~0.5 eV), producing multiple final oxidized Cu 4 O 4 states. Hence, a diversity of reaction profiles for the attack of supported Cu cluster by O 2 emerges due to the dynamic effects, with implications for mechanisms, kinetic models, and catalyst design principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Calculation of optical depths from an integral of the Voigt function

The optical depth along a vertical path in an atmosphere in hydrostatic equilibrium can be calculated from an integral of the Voigt function for the case where the absorption is due to spectral lines. Series expansions are presented that allow rapid evaluation of this integral over all values of the independent variables, frequency and pressure.

Milman, A. S.↗
DOE OSTI2020

The Ristra Project: FY20/21 Milestone Report

The ASC Advanced Technology Development and Mitigation (ATDM) sub-program was established in 2014 to develop new simulation tools operating on exascale-class computers to serve NNSA (see Appendix B). Over the course of ATDM, LANL management have set a strategy for exascale-class application codes that follows two supportive and mutually risk-mitigating paths: evolution for established production integrated design codes (IDCs) – with a strong pedigree within the user community – based upon existing programming paradigms(MPI+X); and a new start ATDM project, Ristra, a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems(with an initial focus on data-flow task-based models exemplified by Legion). The role of Ristra as the high-risk/high-reward path for LANL’s codes was fully consistent with the goals of ATDM as described in Appendix B, in particular its emphasis on evolving ASC capabilities through novel computing programming models and computing technologies.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

Heuristic control of the Utah/MIT dextrous robot hand

Basic hand grips and sensor interactions that a dextrous robot hand will need as part of the operation of an EVA Retriever are analyzed. What is to be done with a dextrous robot hand is examined along with how such a complex machine might be controlled. It was assumed throughout that an anthropomorphic robot hand should perform tasks just as a human would; i.e., the most efficient approach to developing control strategies for the hand would be to model actual hand actions and do the same tasks in the same ways. Therefore, basic hand grips that human hands perform, as well as hand grip action were analyzed. It was also important to examine what is termed sensor fusion. This is the integration of various disparate sensor feedback paths. These feedback paths can be spatially and temporally separated, as well as, of different sensor types. Neural networks are seen as a means of integrating these varied sensor inputs and types. Basic heuristics of hand actions and grips were developed. These heuristics offer promise of control dextrous robot hands in a more natural and efficient way.

Bass, Andrew H., Jr.↗
DOE OSTI2026

Errors in reconstruction of dichroic X-ray orientation tomography due to polarization rotation of the incident beam

Dichroic X-ray tomography is a technique in which the crystal orientation or magnetization of a sample is resolved in three dimensions. The best-known uses of this technique are for observation of magnetic moments via circular dichroism, using left- and right-handed circularly polarized X-ray beams. Another variant uses linear dichroism to resolve the crystal orientation. In both these techniques, it is assumed that the absorption of X-rays along a path inside a material can be computed as a line integral of a local absorption coefficient along the ray path. For linear dichroism, this assumption is inaccurate because the polarization of the beam changes along the propagation direction when the optic axis of the material is not aligned along the polarization. In this work, a finite-element Maxwell solver is used to simulate tomography and reconstructions. The propagation effect can lead to significant errors in the reconstructed orientations. These errors may be mitigated by taking data at additional angles or by operating at energies at which the dichroism is weak. An iterative approach is proposed which may allow accurate reconstruction with fewer data than would otherwise be required.

X-ray linear dichroism↗
DOE OSTI2018

Systems biology approaches towards predictive microbial ecology

Through complex interspecies interactions, microbial processes drive nutrient cycling and biogeochemistry. However, we still struggle to predict specifically which organisms, communities and biotic and abiotic processes are determining ecosystem function and how environmental changes will alter their roles and stability. While the tools to create such a predictive microbial ecology capability exist, cross-disciplinary integration of high-resolution field measurements, detailed laboratory studies and computation is essential. In this perspective, we emphasize the importance of pursuing a multiscale, systems approach to iteratively link ecological processes measured in the field to testable hypotheses that drive high-throughput laboratory experimentation. Mechanistic understanding of microbial processes gained in controlled lab systems will lead to the development of theory that can be tested back in the field. Using N 2 O production as an example, we review the current status of field and laboratory research and layout a plausible path to the kind of integration that is needed to enable prediction of how N-cycling microbial communities will respond to environmental changes. We advocate for the development of realistic and predictive gene regulatory network models for environmental responses that extend from single-cell resolution to ecosystems, which is essential to understand how microbial communities involved in N 2 O production and consumption will respond to future environmental conditions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1981

Space Shuttle Dynamic Integrated Tests - Concept and results for STS-1

It is pointed out that ground tests, which involve end-to-end checks of various subsystems often by stimulating an input device and examining the resultant effect, do not exercise dynamically all subsystem interactions encountered during a real flight. The development and implementation of the Dynamic Integrated Test (DIT) for the Space Transportation System, patterned on the ASIST (Avionics System Integration Self Test) concept, are examined. It is noted that the complete hardware-software data paths which are utilized in flight simply do not exist until the vehicle is assembled. The integrated test is considered necessary in order to verify the integrity of these paths, that is, to establish that proper connections have been made, that correct polarity is maintained, and that no unexpected interference is generated. As a result of four tests carried out on the Space Transportation System, hardware and software problems, both on-board the vehicle and within the launch support complex, were identified and resolved. Significant return was also realized in the training of the launch and flight crews.

Brody, S.↗
NASA NTRS1990

Path programmable logic: A structured design method for digital and/or mixed analog integrated circuits

The design of Integrated Circuits has evolved past the black art practiced by a few semiconductor companies to a world wide community of users. This was basically accomplished by the development of computer aided design tools which were made available to this community. As the tools matured into different components of the design task they were accepted into the community at large. However, the next step in this evolution is being ignored by the large tool vendors hindering the continuation of this process. With system level definition and simulation through the logic specification well understood, why is the physical generation so blatantly ignored. This portion of the development is still treated as an isolated task with information being passed from the designer to the layout function. Some form of result given back but it severely lacks full definition of what has transpired. The level of integration in I.C.'s for tomorrow, whether through new processes or applications will require higher speeds, increased transistor density, and non-digital performance which can only be achieved through attention to the physical implementation.

Taylor, B.↗
DOE OSTI2015

U.S. Department of Energy Basic Research Opportunities in Genomic Science to Advance the Production of Biofuels and Bioproducts from Plant Biomass: White Paper

The Genomic Science program of the Office of Biological and Environmental Research (BER) within the U.S. Department of Energy (DOE) Office of Science focuses on understanding microbes, microbial communities, and plants as integrated systems of relevance to DOE’s energy and environmental missions. One aspect of the program seeks to develop the fundamental science, research technologies, and knowledgebase necessary to enable the cost-effective, sustainable production of biofuels and bioproducts from plant biomass. This initial potential of biomass was outlined in the Billion-Ton Study (U.S. DOE 2005; update, U.S. DOE 2011a). Achieving multiple societal benefits underlies DOE’s research efforts to support a viable and sustainable domestic lignocellulosic advanced biofuels and bioproducts industry. These benefits include ensuring future energy security, lowering greenhouse gas production to mitigate climate impacts, diversifying the range of available biobased products, producing less toxic chemicals and byproducts, creating jobs in rural areas, and improving the U.S. trade balance. An earlier DOE workshop sought ways to realize these benefits by accelerating the emergence of a robust, new cellulosic ethanol industry. The resulting report, Breaking the Biological Barriers to Cellulosic Ethanol (U.S. DOE 2006), outlined a path toward this future, emphasizing integrated research opportunities, from feedstock development to conversion technologies.

09 BIOMASS FUELS↗
DOE OSTI2015

Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms

The development of algorithms to optimize reaction pathways between reactants and products is an active area of study. Existing algorithms typically describe the path as a discrete series of images (chain of states) which are moved downhill toward the path, using various reparameterization schemes, constraints, or fictitious forces to maintain a uniform description of the reaction path. The Variational Reaction Coordinate (VRC) method is a novel approach that finds the reaction path by minimizing the variational reaction energy (VRE) of Quapp and Bofill. The VRE is the line integral of the gradient norm along a path between reactants and products and minimization of VRE has been shown to yield the steepest descent reaction path. In the VRC method, we represent the reaction path by a linear expansion in a set of continuous basis functions and find the optimized path by minimizing the VRE with respect to the linear expansion coefficients. Improved convergence is obtained by applying constraints to the spacing of the basis functions and coupling the minimization of the VRE to the minimization of one or more points along the path that correspond to intermediates and transition states. The VRC method is demonstrated by optimizing the reaction path for the Müller-Brown surface and by finding a reaction path passing through 5 transition states and 4 intermediates for a 10 atom Lennard-Jones cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Updates to the Regional Seismic Travel Time (RSTT) Model: 2. Path-dependent Travel-time Uncertainty

Abstract The regional seismic travel time (RSTT) model and software were developed to improve travel-time prediction accuracy by accounting for three-dimensional crust and upper mantle structure. Travel-time uncertainty estimates are used in the process of associating seismic phases to events and to accurately calculate location uncertainty bounds (i.e. event location error ellipses). We improve on the current distance-dependent uncertainty parameterization for RSTT using a random effects model to estimate slowness (inverse velocity) uncertainty as a mean squared error for each model parameter. The random effects model separates the error between observed slowness and model predicted slowness into bias and random components. The path-specific travel-time uncertainty is calculated by integrating these mean squared errors along a seismic-phase ray path. We demonstrate that event location error ellipses computed for a 90% coverage ellipse metric (used by the Comprehensive Nuclear-Test-Ban Treaty Organization International Data Centre (IDC)), and using the path-specific travel-time uncertainty approach, are more representative (median 82.5% ellipse percentage) of true location error than error ellipses computed using distance-dependent travel-time uncertainties (median 70.1%). We also demonstrate measurable improvement in location uncertainties using the RSTT method compared to the current station correction approach used at the IDC (median 74.3% coverage ellipse).

58 GEOSCIENCES↗
NASA NTRS2015

Arrival Scheduling with Shortcut Path Options and Mixed Aircraft Performance

Previous work introduced the concept of using tactical shortcut options to improve schedule conformance in terminal airspace. When a scheduling point is congested, aircraft are scheduled to longer nominal paths, holding shortcut path options in reserve for tactical use if an aircraft is late, thereby improving the schedule conformance, reducing the required scheduling buffer, and increasing throughput. When the scheduling point is less congested, aircraft may be scheduled to the shorter path with original larger scheduling buffers. Previous work focused on a single generic merge point serving aircraft with uniform arrival precision. This paper extends the previous concept to enhance the performance of time-based arrival management and consider mixed aircraft performance. Aircraft equipped to achieve a high degree of schedule conformance may be scheduled to the shorter path under the same conditions that a less equipped aircraft would be scheduled to the longer path, giving the equipped aircraft an advantage that can be seamlessly integrated into the scheduler. The arrival scheduler with shortcut path options for mixed aircraft performance is applied to a model of first-come first-served terminal metering at Los Angeles International Airport. Whereas clear system benefits were found for tactical shortcut routing and higher percentages of equipped aircraft, very little advantage could be seen for equipped over unequipped aircraft that could be used to incentivize early equipage.

Equipage operations↗
DOE OSTI2017

A Novel Charge Sensitive Pre-Amplifier Structure for Biological Temperature Readout Applications

Charge sensitive pre-amplifier architectures have been studied for decades for various applications, most of which adopt a gain stage with capacitor feedback to integrate the signal and a reset path to provide DC bias. For the biological temperature readout front-end, we propose a novel structure without the gain stage, which implies a strong potential for fully integrated high frequency applications. The proposed design provides 0.94 mV/pC with high conversion linearity while consuming only 1.4 micro watts of power with buffer under a 1.2-V supply rail. The prototype occupying a chip area of 0.038 square millimeter is fabricated in 130 nm standard CMOS process.

Wang, Hangfeng↗
NASA NTRS2002

Vertical Field of View Reference Point Study for Flight Path Control and Hazard Avoidance

Researchers within the eXternal Visibility System (XVS) element of the High-Speed Research (HSR) program developed and evaluated display concepts that will provide the flight crew of the proposed High-Speed Civil Transport (HSCT) with integrated imagery and symbology to permit path control and hazard avoidance functions while maintaining required situation awareness. The challenge of the XVS program is to develop concepts that would permit a no-nose-droop configuration of an HSCT and expanded low visibility HSCT operational capabilities. This study was one of a series of experiments exploring the 'design space' restrictions for physical placement of an XVS display. The primary experimental issues here was 'conformality' of the forward display vertical position with respect to the side window in simulated flight. 'Conformality' refers to the case such that the horizon and objects appear in the same relative positions when viewed through the forward windows or display and the side windows. This study quantified the effects of visual conformality on pilot flight path control and hazard avoidance performance. Here, conformality related to the positioning and relationship of the artificial horizon line and associated symbology presented on the forward display and the horizon and associated ground, horizon, and sky textures as they would appear in the real view through a window presented in the side window display. No significant performance consequences were found for the non-conformal conditions.

Comstock, J. Raymond, Jr.↗
NASA NTRS1980

Numerical integration of the gasdynamic equations

The gasdynamic equations are transformed to new coordinates based on particle paths and an appropriate set of characteristics. The numerical integration of the transformed equations is accomplished by a scheme which is accurate, rapidly convergent, and free from shock oscillations. Complete flow solutions are presented in graphical form for several cases.

Chong, T. H.↗
DOE OSTI2017

Scatter Signal Elimination by Localized Primary Modulation in Industrial Computed Radiography

In industrial computed radiography, same as the other projection imaging systems, quantitative integrated information of total beam path including the object is carried by primary part of the beam. It is well known that the accuracy of the image useful data carried by the primary part degrades by scattered part of the beam. In order to have the beam path quantitative information accurately, it is essential to obtain the primary part of the total signal purely. In current study, a practical approach using localized primary modulation has been proposed to extract the primary signal. A semi-transparent beam attenuation grid was used as the beam intensity modulator. Efficiency and accuracy of the approach was practically validated through thickness measurement of metallic planar steps as an illustrative example. Simplified practical implementation and availability of the required accessories are some of advantages of the proposed approach. The results are indicative of the fact that this approach can also be applied as a new technique in thickness measurement, yielding a noticeable accuracy improvement in the most radiography methods. A procedure is included to explain the approach implementation for thickness measurement in computed radiography systems. The procedure overcomes some practical limitations and difficulties of the approach adaptation for computed radiography.

42 ENGINEERING↗
DOE OSTI2022

Plant-based engineering for production of high-valued natural products

Plants are a unique source of complex specialized metabolites, many of which play significant roles in human society. In many cases, however, the availability of these metabolites from naturally occurring sources fails to meet current demands. Thus, there is much interest in expanding the production capacity of target plant molecules. Traditionally, plant breeding, chemical synthesis, and microbial fermentation are considered the primary routes towards large scale production of natural products. Here, in this paper, we explore the advances, challenges, and future of plant engineering as a complementary path. Although plants are an integral part of our food and agricultural systems and sustain an extensive array of chemical constituents, their complex genetics and physiology have prevented the optimal exploitation of plants as a production chassis. We highlight emerging engineering tools and scientific advances developed in recent years that have improved the prospects of using plants as a sustainable and scalable production platform. We also discuss technological limitations and overall economic outlook of plant-based production of natural products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Nanotag-enabled photonic crystal fiber as quantitative surface-enhanced Raman scattering optofluidic platform

Core-shell nanotags that are active in surface-enhanced Raman scattering (SERS) and entrapped with thiocyanate (SCN) label molecules were immobilized in the air channels of suspended-core photonic crystal fiber (PCF) to impart quantitative capacity to SERS-based PCF optofluidic sensing platform. The Raman intensity of Rhodamine 6G increases with concentration, whereas the intensity of SCN remains constant when measured using this platform. The signal from the SCN label can be used as an internal reference to establish calibration for quantitative measurements of analytes of unknown concentrations. The long optical path-length PCF optofluidic platform integrated with SERS-active core-shell nanotags holds significant promise for sensitive quantitative chem/bio measurements with the added benefit of small sampling volume. The dependence of SERS intensity on the nanotag coverage density and PCF length was interpreted based on numerical-analytical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗