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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Deoxygenation of Palmitic Acid on Unsupported Transition-Metal Phosphides

Abstract Highly active bulk transition metal phosphides (WP, MoP, and Ni2P) were synthesized for the catalytic hydrodeoxygenation of palmitic acid, hexadecanol, hexadecanal, and microalgae oil. The specific activities positively correlated with the concentration of exposed metal sites, although the relative rates changed with temperature due to activation energies varying from 57 kJ·mol-1 for MoP to 142 kJ·mol-1 for WP. The reduction of the fatty acid to the aldehyde occurs through a Langmuir-Hinshelwood mechanism, where the rate-determining step is the addition of the second H to the hydrocarbon. On WP, the conversion of palmitic acid proceeds via R-CH2COOH R-CH2CHO R-CH2CH2OH R-CHCH2 R-CH2CH3 (hydrodeoxygenation). Decarbonylation of the intermittently formed aldehyde (R-CH2COOH R-CH2CHO R-CH3) was an important pathway on MoP and Ni2P. Conversion via dehydration to a ketene, followed by its decarbonylation occurred only on Ni2P. The rates of alcohol dehydration (R-CH2CH2OH R-CHCH2) correlate with the concentration of Lewis acid sites of the phosphides. Acknowledgements The authors would like to thank Roel Prins for the critical discussion of the results. We are also grateful to Xaver Hecht for technical support. Funding by the German Federal Ministry of Food and Agriculture in the framework of the Advanced Biomass Value project (03SF0446A) is gratefully acknowledged. J.A.L. acknowledges support for his contribution by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences for exploring non-oxidic supports for deoxygenation reactions.

Bio-oil↗
DOE OSTI2022

Efficient electrocatalytic conversion of CO 2 to ethanol enabled by imidazolium-functionalized ionomer confined molybdenum phosphide

An effective electrochemical carbon dioxide reduction reaction (eCO 2 RR) requires the discovery of a catalytic system that is highly active and selective for multi-carbon products together with superior CO 2 diffusion at a catalyst layer to minimize the reduction barriers. Here, we found a catalytic system that uses molybdenum phosphide (MoP) nanoparticles covered by imidazolium-functionalized ionomer (Im) that promotes CO 2 diffusion at the catalyst layer toward the catalyst surface, where CO 2 is reduced to ethanol (C 2 H 5 OH). The electrochemical results with the MoP-Im co-catalyst show a C 2 H 5 OH production Faradaic efficiency and a cathodic energy efficiency of 77.4% and 63.3%, respectively, at a potential as low as - 200 mV vs. RHE. The electrochemical experiments along with our physicochemical characterizations indicate that the Im improves CO 2 diffusion and balances water content resulting in a higher CO 2 -to-water ratio at the catalyst layer and fine-tunes the electronic properties of Mo atoms at the MoP surface. Finally, in-situ Raman spectroscopy reveals that a high number of adsorbed *CO intermediates on the surface and a higher binding strength of *CO intermediates on the Mo surface sites in the presence of imidazolium molecules are the main reasons for a superior C-C coupling and thereby the improved C 2 H 5 OH formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In Situ EXAFS Study of Mo–P Bond Dynamics in Molybdenum Phosphide during CO 2 Reduction and Hydrogen Evolution

Transition Metal Phosphides (TMPs) are widely studied as catalysts in reactions like hydrogen evolution, oxygen reduction, and hydrodesulfurization. TMPs have demonstrated remarkable efficiency in accelerating reactions by providing active sites for adsorption and facilitating the transformation of reaction intermediates, a feature that has increased the interest of TMPs in the electrochemical carbon dioxide reduction reaction (eCO 2 RR). Despite their growing use, the potential-dependent structural behavior of TMPs under operating electrochemical conditions remains insufficiently understood. This work investigates the dynamics of the Mo−P bond during eCO 2 RR and hydrogen evolution reaction (HER) using in situ extended X-ray absorption spectroscopy (EXAFS) studies at the Mo−K edge. Structural characterization of the synthesized MoP nanoparticles was performed by powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). Results of the overall electrochemical activity of MoP are presented through linear sweep voltammetry (LSV) experiments in the potential range of 0 to −1.5 V versus Ag/AgCl and chronoamperometry (CA). Liquid products were analyzed by 1 H NMR spectroscopy. The synthesized catalyst showed increasing activity with the highest Faradaic efficiency of 11.75% for C 2+ products at −1.3 V vs Ag/AgCl. In situ EXAFS revealed a change in the average Mo−P bond distance during eCO 2 RR, whereas no such change was observed during the hydrogen evolution reaction (HER). This finding suggests that phosphorus, particularly through modulation of the Mo−P bond length, plays an important role in the eCO 2 RR and demonstrates how in situ EXAFS can track local structural perturbations in MoP catalysts during electrochemical operation, providing complementary structural insight that correlates with electrochemical behavior.

Catalysts↗
DOE OSTI2019

Direct synthesis of furfuryl alcohol from furfural: catalytic performance of monometallic and bimetallic Mo and Ru phosphides

In this work, the catalytic properties of monometallic and bimetallic Ru and Mo phosphides were evaluated for their ability to selectively hydrogenate furfural to furfuryl alcohol. Monometallic MoP showed high selectivity (98%) towards furfuryl alcohol, while RuP and Ru 2 P exhibited lower selectivity at comparable conversion. Bimetallic promotional effects were observed with Ru 1.0 Mo 1.0 P, as the pseudo-first order reaction rate constant for furfural hydrogenation to furfuryl alcohol, k 1 , was at least 5× higher than MoP, RuP, and Ru 2 P, while maintaining a 99% selectivity. Composition-directed catalytic studies of Ru x Mo 2– x P (0.8 < x < 1.2) provided evidence that Ru rich compositions positively influence k 1 , but not the selectivity. The rate constant ratio k 1 /( k 2 + k 3 ) for furfuryl alcohol production compared to methyl furan ( k 2 ) and tetrahyrofurfuryl alcohol ( k 3 ) followed the trend of Ru 1.0 Mo 1.0 P > Ru 1.2 Mo 0.8 P > MoP > Ru 0.8 Mo 1.2 P > RuP > Ru 2 P. Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) was used to examine the configuration of adsorbed furfural on the synthesized catalysts, but the results were inconclusive and no correlation could be found with the selectivity due to the possible IR inactive surface modes with furfural adsorption. However, gas phase density functional theory calculations suggested the x = 1.0 material in Ru x Mo 2– x P (0.8 < x < 1.2) had the most favorable furfural adsorption energy. Experimentally, we also observed that the solvent greatly influenced both the conversion and selectivity, where isopropanol provided the highest selectivity to furfuryl alcohol. Finally, recycling experiments showed a 12% decrease in k 1 after 3 cycles without any regeneration, but the activity could be fully recovered through a re-reduction step.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry

Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition-metal chemistry. Here, we demonstrate the judiciously modified density functional theory (jmDFT) approach with non-empirical U and J parameters obtained directly from frontier orbital energetics on a series of transition-metal complexes. We curate a set of nine representative Ti(III) and V(IV) d 1 transition-metal complexes and evaluate their flat-plane errors along the fractional spin and charge lines. We demonstrate that while jmDFT improves upon both DFT+U and semi-local DFT with the standard atomic orbital projectors (AOPs), it does so inefficiently. We rationalize these inefficiencies by quantifying hybridization in the relevant frontier orbitals. To overcome these limitations, we introduce a procedure for computing a molecular orbital projector (MOP) basis for use with jmDFT. We demonstrate this single set of d 1 MOPs to be suitable for nearly eliminating all energetic delocalization and static correlation errors. In all cases, MOP jmDFT outperforms AOP jmDFT, and it eliminates most flat-plane errors at non-empirical values. Unlike DFT+U or hybrid functionals, jmDFT nearly eliminates energetic delocalization and static correlation errors within a non-empirical framework.

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

SU-E-T-494: Influence of Proton Track-Cell Nucleus Incidence Angle On Relative Biological Effectiveness

Purpose: To explain a Monte Carlo (MC) simulation artifact whereby differences in relative biological effectiveness (RBE) in the induction of initial double strand breaks are observed as a function of the proton track incidence angles in a geometric cell nucleus model. Secondly, to offer an alternative isotropic irradiation procedure to mitigate this effect. Methods: MC tracks of 1 MeV protons were generated in an event-by-event mode. They were overlaid on a cylindrical model of a cell nucleus containing 6×109 nucleotide base pairs. The tracks incidence angle θ with respect to the cell nucleus’s axis was varied in 10 degrees intervals, each time generating one hundred fractions of ∼2 Gy. Strand breaks were scored in the modeled DNA sugar-phosphate groups and further sub-classified into single or double strand breaks (ssbs or dsbs). For each angle, an RBE for the induction of initial dsbs with reference to Co-60 was calculated. Results: Our results show significant angular dependencies of RBE, with maximum values for incidence angles parallel to the nucleus central axis. Further examination shows that the higher cross-sections for the creation of dsbs is due to the preferential alignment of tracks with geometrical sub-parts of the cell nucleus model, especially the nucleosomes containing the sugar-phosphate groups. To alleviate the impact of this simulation artifact, an average RBE was calculated with a procedure based on a weighted sampling of the angular data. Conclusion: This work demonstrates a possible numerical artifact in estimated RBE if the influence of the particle incidence angle is not correctly taken into account. A correction procedure is presented to better conform the simulations to real-life experimental conditions. We would like to acknowledge support from the Fonds de recherche du Quebec Sante (FRQS), from the CREATE Medical Physics Research Training Network grant (number 432290) of NSERC, support from NSERC under grants RGPIN 397711-11 and RGPIN-2014-06475 and support from the CIHR under grants MOP-114910, MOP-136774 and MOP-102550.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-581: On the Value of LET as a Radiation Quality Descriptor for RBE

Purpose: To investigate the relationship between linear energy transfer (LET) and relative biological effectiveness (RBE) for protons and light ions, and the corresponding role of LET as a descriptor of radiation quality of hadron therapy. Methods: Monte Carlo (MC) proton and light ion (He, Li, C) tracks with LET < 30 eV nm{sup -1} were generated in an event-by-event mode. They were overlaid on a cell nucleus model containing 6×10{sup 9} nucleotide base pairs using an isotropic irradiation procedure that provides electronic equilibrium. Strand breaks (sbs) were scored in the DNA sugar-phosphate groups and further sub-classified into single or double sbs (ssbs or dsbs). Distributions of ssbs and dsbs for 2 Gy fractions were calculated to estimate RBE for the induction of initial dsbs with reference to {sup 60}Co. Additionally, sbs were classified based on their complexity (i.e. the number of sbs in each cluster). Results: An increase in LET for light ions of the same atomic number or a decrease in atomic number for ions of the same LET resulted in a lower kinetic energy of emitted secondary electrons. The clustering of DNA damage was more pronounced as reflected by the increase in proton RBE from ∼ 1.75 to 4 for LET values of 7 to 28 eV nm{sup -1}. A significant RBE decrease between protons, He, Li and C ions of the same LET was also noticed as function of the atomic number. Significant differences in ssbs and dsbs complexities were also seen for particles with the same LET, potentially supporting a clustering-based radiation quality descriptor. Conclusion: The LET-RBE relationships were simulated for proton and light ions and exhibited expected trends, including different RBEs for particles with the same LET but different atomic numbers. A complexity based radiation quality descriptor may allow better differentiation of RBE between radiation fields of similar LET. We would like to acknowledge support from the Fonds de recherche du Quebec Sante (FRQS), from the CREATE Medical Physics Research Training Network grant (number 432290) of NSERC, support from NSERC under grants RGPIN 397711-11 and RGPIN-2014-06475 and support from CIHR under grants MOP-114910, MOP-136774 and MOP-102550.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Durable Low-Cost Pressure Vessels for Bulk Hydrogen Storage

Long-duration energy storage (LDES) in the form of gaseous hydrogen is vital for fossil fuel power plants to reduce frequent shutdowns and rapid start-ups. It's also crucial in renewable energy power plants for grid stabilization. WireTough Cylinders (WTC) has developed a Type II-S pressure vessel that uses steel liners that are hoop-wrapped with multiple layers of high-strength, cost-effective, and readily available steel wires. This design enables the vessel to withstand significantly higher pressures. It addresses hydrogen embrittlement issues and cyclic loading from repeated pressurization and depressurization during service. The WireTough design is cost-efficient, robust, and fatigue-resistant (with a 30-year design life) and is ASME certified for ground storage of hydrogen at a maximum operating pressure (MOP) of 350 bar and a design pressure of 500 bar. The cylinder has a 645 mm outside diameter and a water capacity of 1,715 liters, capable of storing 40.7 KG of hydrogen at MOP. Two prototypes were successfully produced to showcase the manufacturing technologies, with one being certified under ASME Section VIII Division 3 rules. Preliminary design work for a similar Type II-S vessel with a 500 bar MOP was also completed. The 350 bar and 500 bar Type II-S vessels were shown respectively to be 47.5% to 60% more cost-effective and 55% and 62.5% lighter based on per KG of hydrogen stored, when compared with their Type 1 counterparts.

08 HYDROGEN↗
NASA NTRS1992

Reflections - The Microwave Observing Project is prologue

NASA's Microwave Observing Project (MOP) for searching for extraterrestrial intelligence is reviewed to demonstrate its significance and need for international support. Attention is given to the analytical aspects of the probability of successful detection based on the number of stars searched. Array sizes for MOP are considered to determine the number of stars that could potentially be covered, and it is shown that signals can only be detected within 100 light years of earth. Design issues are discussed in the light of the need for balanced equipment that equally treats signal transmission and reception. The cost of the optimal array and worldwide interest in SETI activities are used as the basis for an argument that the MOP project should be multinational.

Oliver, Bernard M.↗
NASA NTRS1998

Radial Velocity Detection of Extra-Solar Planetary Systems

The McDonald Observatory Planetary Search (MOPS) was designed to search for Jovian-mass planets in orbit around solar-type stars by making high-precision measurements of the Radial Velocity (RV) of a star, to attempt to detect the reflex orbital motion of the star around the star-planet barycenter. In our solar system, the velocity of the Sun around the Sun-Jupiter barycenter averages 12.3 m/ s. The MOPS survey started operation in September 1987, and searches 36 bright, nearby, solar-type dwarfs to 10 m/s precision. The survey was started using telluric O2 absorption lines as the velocity reference metric. Observations use the McDonald Observatory 2.7-m Harlan Smith Telescope coude spectrograph with the six-foot camera. This spectrograph configuration isolates a single order of the echelle grating on a Texas Instruments 800 x 800 CCD. The telluric line method gave us a routine radial velocity precision of about 15 m/s for stars down to about 5-th magnitude. However, the data obtained with this technique suffered from some source of long-term systematic errors, which was probably the intrinsic velocity variability of the terrestrial atmosphere, i.e. winds. In order to eliminate this systematic error and to improve our overall measurement precision, we installed a stabilized I2 gas absorption cell as the velocity metric for the MOPS in October 1990. In use at the telescope, the cell is placed directly in front of the spectrograph entrance slit, with starlight passing through the cell. The use of this sealed stabilized I2 cell removes potential problems with possible long-term drifts in the velocity metric. The survey now includes a sample of 36 nearby F, G, and K type stars of luminosity class V or IV-V.

Cochran, William D.↗
NASA NTRS1994

Implementation and Assessment of Advanced Analog Vector-Matrix Processor

This paper discusses the design and implementation of an analog optical vecto-rmatrix coprocessor with a throughput of 128 Mops for a personal computer. Vector matrix calculations are inherently parallel, providing a promising domain for the use of optical calculators. However, to date, digital optical systems have proven too cumbersome to replace electronics, and analog processors have not demonstrated sufficient accuracy in large scale systems. The goal of the work described in this paper is to demonstrate a viable optical coprocessor for linear operations. The analog optical processor presented has been integrated with a personal computer to provide full functionality and is the first demonstration of an optical linear algebra processor with a throughput greater than 100 Mops. The optical vector matrix processor consists of a laser diode source, an acoustooptical modulator array to input the vector information, a liquid crystal spatial light modulator to input the matrix information, an avalanche photodiode array to read out the result vector of the vector matrix multiplication, as well as transport optics and the electronics necessary to drive the optical modulators and interface to the computer. The intent of this research is to provide a low cost, highly energy efficient coprocessor for linear operations. Measurements of the analog accuracy of the processor performing 128 Mops are presented along with an assessment of the implications for future systems. A range of noise sources, including cross-talk, source amplitude fluctuations, shot noise at the detector, and non-linearities of the optoelectronic components are measured and compared to determine the most significant source of error. The possibilities for reducing these sources of error are discussed. Also, the total error is compared with that expected from a statistical analysis of the individual components and their relation to the vector-matrix operation. The sufficiency of the measured accuracy of the processor is compared with that required for a range of typical problems. Calculations resolving alloy concentrations from spectral plume data of rocket engines are implemented on the optical processor, demonstrating its sufficiency for this problem. We also show how this technology can be easily extended to a 100 x 100 10 MHz (200 Cops) processor.

Gary, Charles K.↗
NASA NTRS2016

Flight Test 4 Preliminary Results: NASA Ames SSI

Realization of the expected proliferation of Unmanned Aircraft System (UAS) operations in the National Airspace System (NAS) depends on the development and validation of performance standards for UAS Detect and Avoid (DAA) Systems. The RTCA Special Committee 228 is charged with leading the development of draft Minimum Operational Performance Standards (MOPS) for UAS DAA Systems. NASA, as a participating member of RTCA SC-228 is committed to supporting the development and validation of draft requirements as well as the safety substantiation and end-to-end assessment of DAA system performance. The Unmanned Aircraft System (UAS) Integration into the National Airspace System (NAS) Project conducted flight test program, referred to as Flight Test 4, at Armstrong Flight Research Center from April -June 2016. Part of the test flights were dedicated to the NASA Ames-developed Detect and Avoid (DAA) System referred to as JADEM (Java Architecture for DAA Extensibility and Modeling). The encounter scenarios, which involved NASA's Ikhana UAS and a manned intruder aircraft, were designed to collect data on DAA system performance in real-world conditions and uncertainties with four different surveillance sensor systems. Flight test 4 has four objectives: (1) validate DAA requirements in stressing cases that drive MOPS requirements, including: high-speed cooperative intruder, low-speed non-cooperative intruder, high vertical closure rate encounter, and Mode CS-only intruder (i.e. without ADS-B), (2) validate TCASDAA alerting and guidance interoperability concept in the presence of realistic sensor, tracking and navigational errors and in multiple-intruder encounters against both cooperative and non-cooperative intruders, (3) validate Well Clear Recovery guidance in the presence of realistic sensor, tracking and navigational errors, and (4) validate DAA alerting and guidance requirements in the presence of realistic sensor, tracking and navigational errors. The results will be presented at RTCA Special Committee 228 in support of final verification and validation of the DAA MOPS.

Detect-And-Avoid (DAA)↗
NASA NTRS2017

Progress on the Development of the UAS C2 Link and Supporting Spectrum - from LOS to BLOS

In order to provide for the safe integration of unmanned aircraft systems (UAS) into the National Airspace System, the control and non-payload communications (CNPC) link connecting the ground-based pilot with the unmanned aircraft must be highly reliable and robust, based upon standards that enable certification. Both line-of-sight (LOS) links using terrestrial-based communications and beyond-line-of-sight (BLOS) links using satellite communications are required to support UAS operations. The development of standards has been undertaken by RTCA Special Committee 228 (SC-228), with supporting technical data developed by NASA under the UAS in the National Airspace (NAS) Project. As a result of this work minimum operational performance standards (MOPS) have been completed and published for the LOS CNPC system. The second phase of work, for both NASA and RTCA involves the BLOS CNPC systems. The development of technical data to support MOPS development for UAS BLOS satellite-based CNPC links has now been initiated by NASA, and RTCA SC-228 has organized itself to begin the MOPS development process. This paper will provide an overview of the work that has been completed to date by the Communications Subproject in support of LOS C2 communications for UAS followed by an update of plans and progress for the BLOS phase of the project, with the focus on the UAS C2 spectrum aspects.

Pilotless aircraft↗
NASA NTRS2019

Terminal Area Test Vector Development

This presentation provides an overview of work being done to develop test vectors for the terminal area, in coordination with RTCA Special Committee 228, an organization developing the Minimum Operational Performance Standards (MOPS) for Unmanned Aircraft Systems (UAS) Detect and Avoid (DAA) systems. The work leverages existing encounter data to develop a set of encounters to be used to define and refine both performance-based and functionally-based terminal area MOPS requirements. The encounter set would be used across various organizations supporting MOPS terminal area requirements development to provide some level of consistency in terms of terminal area assumptions. The work will investigate other potentially applicable data sets and make any similarly needed adjustments to arrive at a consolidated set of terminal area encounters.

terminal area↗
NASA NTRS2020

Small Unmanned Aircraft System Communications and Navigation Performance

NASA performed research and development of technologies and requirements for traffic management of small Unmanned Aircraft Systems (UAS). In this effort, four measures of performance (MOPs) were developed to understand the performance of small UAS communications and navigation systems in urban operations. This Technical Memorandum (TM) describes UAS Traffic Management (UTM) operational architecture, UTM Technical Capability Level 4 (TCL4) flight tests that took place in two different urban settings, the four MOPs, and the TCL4 MOP results.

Unmanned Aviation Systems Traffic Management↗
DOE OSTI2017

Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces

Molybdenum phosphide (MoP), a well-documented catalyst for applications ranging from hydrotreating reactions to electrochemical hydrogen evolution, has yet to be mapped from a more fundamental perspective, particularly in the context of transition-metal scaling relations. In this work, we use periodic density functional theory to extend linear scaling arguments to doped MoP surfaces and understand the behavior of the phosphorus active site. The derived linear relationships for hydrogenated C, N, and O species on a variety of doped surfaces suggest that phosphorus experiences a shift in preferred bond order depending on the degree of hydrogen substitution on the adsorbate molecule. This shift in phosphorus hybridization, dependent on the bond order of the adsorbate to the surface, can result in selective bond weakening or strengthening of chemically similar species. As a result, we discuss how this behavior deviates from transition-metal, sulfide, carbide, and nitride scaling relations, and we discuss potential applications in the context of electrochemical reduction reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

DO 365 Test Procedure Results and Analysis Discussion

CAL will leverage M&S tools and existing encounter data to evaluate the robustness of the DAA MOPS Test Procedures. Recently, the SC-147 ACAS-Xu team performed an analysis evaluating the Xu implementation against the DAA MOPS test procedures. Several areas of non-compliance were raised, some indicating shortfalls in our DAA test procedures and/or requirements. The ACAS-Xu team is expected to put out a report highlighting these exemptions. This work will build off that ACAS-Xu analysis/report and perform a full characterization of the statistical test procedures and document the findings. Additionally, CAL will provide recommendations for addressing these findings, potentially resulting in changes to test procedures and/or requirements.

ACAS-Xu↗