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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A chemical genetic screen uncovers a small molecule enhancer of the N-acylethanolamine degrading enzyme, fatty acid amide hydrolase, in Arabidopsis

N-Acylethanolamines (NAEs) are a group of fatty acid amides that play signaling roles in diverse physiological processes in eukaryotes. We used fatty acid amide hydrolase (FAAH) degrades NAE into ethanolamine and free fatty acid to terminate its signaling function. In animals, chemical inhibitors of FAAH for therapeutic treatment of pain and as tools to probe deeper into biochemical properties of FAAH. In a chemical genetic screen for small molecules that dampened the inhibitory effect of N-lauroylethanolamine (NAE 12:0) on Arabidopsis thaliana seedling growth, we identified 6-(2-methoxyphenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3 H,6 H)-dione (or MDPD). MDPD alleviated the growth inhibitory effects of NAE 12:0, in part by enhancing the enzymatic activity of Arabidopsis FAAH (AtFAAH). In vitro, biochemical assays showed that MDPD enhanced the apparent Vmax of AtFAAH but did not alter the affinity of AtFAAH for its NAE substrates. Furthermore, structural analogs of MDPD did not affect AtFAAH activity or dampen the inhibitory effect of NAE 12:0 on seedling growth indicating that MDPD is a specific synthetic chemical activator of AtFAAH. Our study demonstrates the feasibility of using an unbiased chemical genetic approach to identify new pharmacological tools for manipulating FAAH- and NAE-mediated physiological processes in plants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail – enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2. Part one of this article is focussed on calibrating our ab initio exciton Hamiltonian using two key parameters: a shift δ, which corrects for the error in TDDFT vertical excitation energies; and an effective dielectric constant ε, which describes the average screening of the transition-dipole coupling between chromophores. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, we tune the values of both δ and ε through fitting to the thermally broadened experimental absorption spectrum, giving a linear absorption spectrum that agrees reasonably well with experiment. In part two of this article, we construct a time-resolved picture of the coupled vibrational and excitation energy transfer (EET) dynamics in the sub-picosecond regime following photo-excitation. Assuming Franck–Condon excitation of a narrow eigenstate band centred at 800 nm, we use surface hopping to follow a single nonadiabatic dynamics trajectory within the full eigenstate manifold. Consistent with experimental data, this trajectory gives timescales for B800→B850 population transfer (τ B800→B850 ) between 650–1050 fs, and B800 population decay (τ 800→ ) between 10–50 fs. The dynamical picture that emerges is one of rapidly fluctuating LH2 eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the atomic vibrations of the constituent chromophores. The eigenstate fluctuations arise from disorder that is driven by vibrational dynamics with multiple characteristic timescales. The scalability of our ab initio excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.

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

Production of neo acids from biomass-derived monomers

Neo acids are highly branched carboxylic acids currently produced from fossil fuels. In this work, we produce renewable neo acids from lignocellulosic biomass-derived furan and keto acids via C–C coupling through hydroxyalkylation/alkylation (HAA), followed by ring-opening of furans through hydrodeoxygenation (HDO). Here, we show effective C–C coupling over acid catalysts. Catalyst screening and multi-parameter optimization using machine learning optimize the yield and elucidate the correlation between variables and outcomes. We demonstrate selective furan ring-opening without affecting the carboxylic acid to make neo acids using a co-catalyst involving Pd supported on carbon and metal triflate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Adsorption geometry, conformation, and electronic structure of 2H-octaethylporphyrin on Ag(111) and Fe metalation in ultra high vacuum

Due to the growing interest in the ferromagnetic properties of Fe-octaethylporphyrins (Fe-OEP) for applications in spintronics, methods to produce stable Fe-porphyrins with no Cl atoms are highly demanded. Here, we demonstrate the formation of Fe-OEP layers on Ag(111) single crystal by the ultra high vacuum in situ metalation of the free-base 2H-2,3,7,8,12,13,17,18-octaethylporphyrin (2H-OEP) molecules. The metalation proceeds exactly as in the case of 2H-5,10,15,20-tetraphenylporphyrin (2H-TPP) on the same substrate. An extensive surface characterization by means of X-ray photoemission spectroscopy, valence band photoemission, and NEXAFS with synchrotron radiation light provides information on molecular conformation and electronic structure in the monolayer and multilayer cases. We demonstrate that the presence of the ethyl groups affects the tilt of the adsorbed molecules, the conformation of the macrocycle, and the polarization screening in multilayers, but has only a minor effect in the metalation process with respect to 2H-TPP.

36 MATERIALS SCIENCE↗
DOE OSTI2013

One- and two-photon ionization of hydrogen atom embedded in Debye plasmas

We present a detailed analysis of the plasma-induced resonance-like atomic structures near the ionization threshold in one- and two-photon ionization of hydrogen atom. Such resonance-like structures result from the migration of the upper bound excited states of bound-bound atomic transitions into the continuum due to the less attractive screened Coulomb potential which simulates the external environmental effect for an atom embedded in Debye plasma. The change from the resonance-like narrow structures into broad continuous spectra as the plasma effect increases could be accounted for by the overlap between the respective wavefunctions of the atomic electron in the initial state and its corresponding outgoing ionized state in the continuum.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Rode's iterative calculation of surface optical phonon scattering limited electron mobility in N-polar GaN devices

N-polar GaN channel mobility is important for high frequency device applications. Here, we report theoretical calculations on the surface optical (SO) phonon scattering rate of two-dimensional electron gas (2DEG) in N-polar GaN quantum well channels with high-k dielectrics. Rode's iterative calculation is used to predict the scattering rate and mobility. Coupling of the GaN plasmon modes with the SO modes is taken into account and dynamic screening is employed under linear polarization response. The effect of SO phonons on 2DEG mobility was found to be small at >5 nm channel thickness. However, the SO mobility in 3 nm N-polar GaN channels with HfO{sub 2} and ZrO{sub 2} high-k dielectrics is low and limits the total mobility. The SO scattering for SiN dielectric on GaN was found to be negligible due to its high SO phonon energy. Using Al{sub 2}O{sub 3}, the SO phonon scattering does not affect mobility significantly only except the case when the channel is too thin with a low 2DEG density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Fluid dynamic design and experimental study of an aspirated temperature measurement platform used in climate observation

Due to the solar radiation effect, current air temperature sensors inside a thermometer screen or radiation shield may produce measurement errors that are 0.8 °C or higher. To improve the observation accuracy, an aspirated temperature measurement platform is designed. A computational fluid dynamics (CFD) method is implemented to analyze and calculate the radiation error of the aspirated temperature measurement platform under various environmental conditions. Then, a radiation error correction equation is obtained by fitting the CFD results using a genetic algorithm (GA) method. In order to verify the performance of the temperature sensor, the aspirated temperature measurement platform, temperature sensors with a naturally ventilated radiation shield, and a thermometer screen are characterized in the same environment to conduct the intercomparison. The average radiation errors of the sensors in the naturally ventilated radiation shield and the thermometer screen are 0.44 °C and 0.25 °C, respectively. In contrast, the radiation error of the aspirated temperature measurement platform is as low as 0.05 °C. This aspirated temperature sensor allows the radiation error to be reduced by approximately 88.6% compared to the naturally ventilated radiation shield, and allows the error to be reduced by a percentage of approximately 80% compared to the thermometer screen. The mean absolute error and root mean square error between the correction equation and experimental results are 0.032 °C and 0.036 °C, respectively, which demonstrates the accuracy of the CFD and GA methods proposed in this research.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A GENERAL RELATIVISTIC NULL HYPOTHESIS TEST WITH EVENT HORIZON TELESCOPE OBSERVATIONS OF THE BLACK HOLE SHADOW IN Sgr A*

The half opening angle of a Kerr black hole shadow is always equal to (5 ± 0.2)GM/Dc{sup 2}, where M is the mass of the black hole and D is its distance from the Earth. Therefore, measuring the size of a shadow and verifying whether it is within this 4% range constitutes a null hypothesis test of general relativity. We show that the black hole in the center of the Milky Way, Sgr A*, is the optimal target for performing this test with upcoming observations using the Event Horizon Telescope (EHT). We use the results of optical/IR monitoring of stellar orbits to show that the mass-to-distance ratio for Sgr A* is already known to an accuracy of ∼4%. We investigate our prior knowledge of the properties of the scattering screen between Sgr A* and the Earth, the effects of which will need to be corrected for in order for the black hole shadow to appear sharp against the background emission. Finally, we explore an edge detection scheme for interferometric data and a pattern matching algorithm based on the Hough/Radon transform and demonstrate that the shadow of the black hole at 1.3 mm can be localized, in principle, to within ∼9%. All these results suggest that our prior knowledge of the properties of the black hole, of scattering broadening, and of the accretion flow can only limit this general relativistic null hypothesis test with EHT observations of Sgr A* to ≲10%.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Decoherence from long-range forces in atom interferometry

Atom interferometers provide a powerful means of realizing quantum coherent systems with increasingly macroscopic extent in space and time. These systems provide an opportunity for a variety of novel tests of fundamental physics, including ultralight dark matter searches and tests of modifications of gravity, using long drop times and microgravity environments. However, as experiments operate with longer periods of free fall and become sensitive to smaller background effects, key questions start to emerge about the fundamental limits to future atom interferometry experiments. Here we study the effects on atomic coherence from hard-to-screen backgrounds due to baths of ambient particles with long-range forces, such as gravitating baths and charged cosmic rays. Our approach—working in the Heisenberg picture for the atomic motion—makes proper inclusion of the experimental apparatus feasible and clearly shows how to handle long-range forces. We find that these potential backgrounds are likely negligible for the next generation of interferometers, as aggressive estimates for the gravitational decoherence from a background bath of dark matter particles gives a decoherence timescale on the order of years.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study

We report crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups. Here, we present a systematic study of the electronic and optical properties of BN focusing on its comparison with BP. To this end, we use the state-of-the-art quasiparticle self-consistent GW approach with vertex corrections in both the electronic and optical channels. Despite many similarities, the properties of BN are found to be considerably different. Unlike BP, BN exhibits a larger optical gap (2.5 vs 0.26 eV), making BN transparent in the visible spectral region with a highly anisotropic optical response. This difference can be primarily attributed to a considerably reduced dielectric screening in BN, leading to enhancement of the effective Coulomb interaction. Despite relatively strong Coulomb interaction, exciton formation is largely suppressed in both materials. Our analysis of the elastic properties shows exceptionally high stiffness of BN, comparable to that of diamond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Intrinsic electrical transport properties of monolayer silicene and MoS 2 from first principles

The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS 2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the results illustrate that the out-of-plane acoustic phonon mode may play the dominant role unlike its close relative, graphene. The small energy of this phonon mode, originating from the weak $sp^2 π$ bonding between Si atoms, contributes to the high scattering rate and significant degradation in electron transport. In MoS 2 , the longitudinal acoustic phonons show the strongest interaction with electrons. The key factor in this material appears to be the $Q$ valleys located between the $Γ$ and $K$ points in the first Brillouin zone as they introduce additional intervalley scattering. The analysis also reveals the potential impact of extrinsic screening by other carriers and/or adjacent materials. The effective deformation potential constants are extracted for all relevant intrinsic electron-phonon scattering processes in both materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

An automated framework for NMR chemical shift calculations of small organic molecules

When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex samples, researchers commonly rely on databases for chemical shift spectra. However, authentic standards are typically depended upon to build libraries experimentally. Considering complex biological samples, such as blood and soil, the entirety of NMR spectra required for all possible compounds would be infeasible to ascertain due to limitations of available standards and experimental processing time. As an alternative, we introduce the in silico Chemical Library Engine (ISiCLE) NMR chemical shift module to accurately and automatically calculate NMR chemical shifts of small organic molecules through use of quantum chemical calculations. ISiCLE performs density functional theory (DFT)-based calculations for predicting chemical properties - specifically NMR chemical shifts in this manuscript - via the open source, high-performance omputational chemistry software, NWChem. ISiCLE calculates the NMR chemical shifts of sets of molecules using any available combination of DFT method, solvent, and NMR-active nuclei, using both user-selected reference compounds and/or linear regression methods. Calculated NMR chemical shifts are provided to the user for each molecule, along with comparisons with respect to a number of metrics commonly used in the literature. Here, we demonstrate ISiCLE using a set of 312 molecules, ranging in size up to 90 carbon atoms. For each, calculation of NMR chemical shifts have been performed with 8 different levels of DFT theory, and with solvation effects using the implicit solvent Conductor-like Screening Model (COSMO). The DFT method dependence of the calculated chemical shifts have been systematically investigated through benchmarking and subsequently compared to experimental data available in the literature. Furthermore, ISiCLE has been applied to a set of 80 methylcyclohexane conformers, combined via Boltzmann weighting and compared to experimental values. We demonstrate that our protocol shows promise in the automation of chemical shift calculations and, ultimately, the expansion of chemical shift libraries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

NUMERICAL INTEGRAL OF RESISTANCE COEFFICIENTS IN DIFFUSION

The resistance coefficients in the screened Coulomb potential of stellar plasma are evaluated to high accuracy. I have analyzed the possible singularities in the integral of scattering angle. There are possible singularities in the case of an attractive potential. This may result in a problem for the numerical integral. In order to avoid the problem, I have used a proper scheme, e.g., splitting into many subintervals where the width of each subinterval is determined by the variation of the integrand, to calculate the scattering angle. The collision integrals are calculated by using Romberg’s method, therefore the accuracy is high (i.e., ∼10{sup −12}). The results of collision integrals and their derivatives for −7 ≤ ψ ≤ 5 are listed. By using Hermite polynomial interpolation from those data, the collision integrals can be obtained with an accuracy of 10{sup −10}. For very weakly coupled plasma ( ψ ≥ 4.5), analytical fittings for collision integrals are available with an accuracy of 10{sup −11}. I have compared the final results of resistance coefficients with other works and found that, for a repulsive potential, the results are basically the same as others’; for an attractive potential, the results in cases of intermediate and strong coupling show significant differences. The resulting resistance coefficients are tested in the solar model. Comparing with the widely used models of Cox et al. and Thoul et al., the resistance coefficients in the screened Coulomb potential lead to a slightly weaker effect in the solar model, which is contrary to the expectation of attempts to solve the solar abundance problem.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1979

Transfer functions

The vulnerability of electronic equipment to carbon fibers is studied. The effectiveness of interfaces, such as filters, doors, window screens, and cabinets, which affect the concentration, exposure, or deposition of carbon fibers on both (internal and external) sides of the interface is examined. The transfer function of multilayer aluminum mesh, wet and dry, polyurethane foam, and window screen are determined as a function of air velocity. FIlters installed in typical traffic control boxes and air conditioners are also considered.

Taback, I.↗
NASA NTRS1980

An experimental investigation of two large annular diffusers with swirling and distorted inflow

Two annular diffusers downstream of a nacelle-mounted fan were tested for aerodynamic performance, measured in terms of two static pressure recovery parameters (one near the diffuser exit plane and one about three diameters downstream in the settling duct) in the presence of several inflow conditions. The two diffusers each had an inlet diameter of 1.84 m, an area ratio of 2.3, and an equivalent cone angle of 11.5, but were distinguished by centerbodies of different lengths. The dependence of diffuser performance on various combinations of swirling, radially distorted, and/or azimuthally distorted inflow was examined. Swirling flow and distortions in the axial velocity profile in the annulus upstream of the diffuser inlet were caused by the intrinsic flow patterns downstream of a fan in a duct and by artificial intensification of the distortions. Azimuthal distortions or defects were generated by the addition of four artificial devices (screens and fences). Pressure recovery data indicated beneficial effects of both radial distortion (for a limited range of distortion levels) and inflow swirl. Small amounts of azimuthal distortion created by the artificial devices produced only small effects on diffuser performance. A large artificial distortion device was required to produce enough azimuthal flow distortion to significantly degrade the diffuser static pressure recovery.

Eckert, W. T.↗
NASA NTRS1987

An application of artificial intelligence theory to reconfigurable flight control

Artificial intelligence techniques were used along with statistical hpyothesis testing and modern control theory, to help the pilot cope with the issues of information, knowledge, and capability in the event of a failure. An intelligent flight control system is being developed which utilizes knowledge of cause and effect relationships between all aircraft components. It will screen the information available to the pilots, supplement his knowledge, and most importantly, utilize the remaining flight capability of the aircraft following a failure. The list of failure types the control system will accommodate includes sensor failures, actuator failures, and structural failures.

Handelman, David A.↗
NASA NTRS1988

Advanced electric propulsion research

Results are presented which show that hollow cathodes can be operated on ammonia but that sustained operation in the high pressures where arcjet thrusters operate (of the order of 1000 Torr) is difficult to achieve. The concept of using contoured, fine wire meshes attached across the screen grid apertures in an ion thruster to effect control of the ion beam divergence is introduced. The concept is compared to conventional (free sheath) ion extraction and is shown to be potentially attractive. The performance related effects of changing the anode and cathode locations and of interchanging hollow cathode and refractory filament electron sources within an 8-cm diameter, argon, ring cusp ion thruster discharge chamber are examined. The effects induced in discharge chamber performance by changes in magnetic field strength and configuration and in propellant flow distribution are also measured. Results are presented in terms of changes in the parameters that describe the effectiveness of primary electron utilization and ion extraction into the beam. The apparatus and instrumentation used to study hollow cathode operation at high electron emission levels (of the order of 100 A) is described.

Wilbur, Paul J.↗