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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

A Model for Macromolecular Crystallization

Macromolecular crystallization is a complex process. involving a system which typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only several well defined contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can often be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric single chain macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. Experimental evidence, based upon face growth rate, AFM, and fluorescence energy transfer data, for a postulated model of the nucleation of tetragonal lysozyme crystals and how it transitions into crystal growth will be presented.

Pusey, Marc L.↗
NASA NTRS2002

A Model for Tetragonal Lysozyme Crystal Nucleation and Growth

Macromolecular crystallization is a complex process, involving a system that typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only a few contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be difficult or impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric (single chain) macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. This model has been developed from experimental evidence based upon face growth rate, AFM, and fluorescence energy transfer data for the nucleation and growth of tetragonal lysozyme crystals.

Pusey, Marc L.↗
NASA NTRS2006

Single Phase Passive Rectification Versus Active Rectification Applied to High Power Stirling Engines

Stirling engine converters are being considered as potential candidates for high power energy conversion systems required by future NASA explorations missions. These types of engines typically contain two major moving parts, the displacer and the piston, in which a linear alternator is attached to the piston to produce a single phase sinusoidal waveform at a specific electric frequency. Since all Stirling engines perform at low electrical frequencies (less or equal to 100 Hz), space explorations missions that will employ these engines will be required to use DC power management and distribution (PMAD) system instead of an AC PMAD system to save on space and weight. Therefore, to supply such DC power an AC to DC converter is connected to the Stirling engine. There are two types of AC to DC converters that can be employed, a passive full bridge diode rectifier and an active switching full bridge rectifier. Due to the inherent line inductance of the Stirling Engine-Linear Alternator (SE-LA), their sinusoidal voltage and current will be phase shifted producing a power factor below 1. In order to keep power the factor close to unity, both AC to DC converters topologies will implement power factor correction. This paper discusses these power factor correction methods as well as their impact on overall mass for exploration applications. Simulation results on both AC to DC converters topologies with power factor correction as a function of output power and SE-LA line inductance impedance are presented and compared.

Santiago, Walter↗
NASA NTRS2007

SWIFT Discovery of Gamma-ray Bursts without Jet Break Feature in their X-ray Afterglows

We analyze Swift gamma-ray bursts (GRBs) and X-ray afterglows for three GRBs with spectroscopic redshift determinations - GRB 050401, XRF 050416a, and GRB 050525a. We find that the relation between spectral peak energy and isotropic energy of prompt emissions (the Amati relation) is consistent with that for the bursts observed in pre-Swift era. However, we find that the X-ray afterglow lightcurves, which extend up to 10 - 70 days, show no sign of the jet break that is expected in the standard framework of collimated outflows. We do so by showing that none of the X-ray afterglow lightcurves in our sample satisfies the relation between the spectral and temporal indices that is predicted for the phase after jet break. The jet break time can be predicted by inverting the tight empirical relation between the peak energy of the spectrum and the collimation-corrected energy of the prompt emission (the Ghirlanda relation). We find that there are no temporal breaks within the predicted time intervals in X-ray band. This requires either that the Ghirlanda relation has a larger scatter than previously thought, that the temporal break in X-rays is masked by some additional source of X-ray emission, or that it does not happen because of some unknown reason.

Sato, G.↗
NASA NTRS2008

Orbit Determination During Spacecraft Emergencies with Sparse Tracking Data - THEMIS and TDRS-3 Lessons Learned

This paper provides an overview of the lessons learned from the National Aeronautics and Space Administration (NASA) Goddard Space Flight Center s (GSFC) Flight Dynamics Facility s (FDF) support of the Time History of Events and Macroscale Interactions during Substorms (THEMIS) spacecraft emergency in February 2007, and the Tracking and Data Relay Satellite-3 (TDRS-3) spacecraft emergency in March 2006. A successful and timely recovery from both of these spacecraft emergencies depended on accurate knowledge of the orbit. Unfortunately, the combination of each spacecraft emergency with very little tracking data contributed to difficulties in estimating and predicting the orbit and delayed recovery efforts in both cases. In both the THEMIS and TDRS-3 spacecraft emergencies, numerous factors contributed to problems with obtaining nominal tracking data measurements. This paper details the various causative factors and challenges. This paper further enumerates lessons learned from FDF s recovery efforts involving the THEMIS and TDRS-3 spacecraft emergencies and scant tracking data, as well as recommendations for improvements and corrective actions. In addition, this paper describes the broad range of resources and complex navigation methods employed within the FDF for supporting critical navigation activities during all mission phases, including launch, early orbit, and on-orbit operations.

Morinelli, Patrick J.↗
NASA NTRS2018

Radar Surveillance Volume for Phase 1 UAS's Alerting Timeline

This presentation briefs simulation results for the Phase 1 UAS encounters. Results are broken into four UAS speed ranges and metrics computed include the cumulative distribution curves for range, bearing, and elevation at the first corrective alerts.

unmanned↗
NASA NTRSDate not supplied

Implementing JEDI into NASA GMAO’s Real Time Production Suite

NASA’s Global Modeling and Assimilation Office (GMAO) has prepared their first production system involving the Joint Effort for Data assimilation Integration (JEDI) framework. In this system the central analysis, that drives the deterministic forecast, will be provided using JEDI. This talk outlines the phased approach to implementing JEDI into production that GMAO has designed, and how this approach will allow for a careful analysis of the system against the existing data assimilation framework (GSI). In the first phase of implementation the existing data assimilation system will perform certain actions that are still under development in JEDI. These include thinning the observations and producing satellite bias correction coefficients. JEDI is hooked up to the existing workflow so a single line switch can activate whether the existing or JEDI-based analysis is cycled. Outside of the monumental effort to construct JEDI that is ongoing at the Joint Center for Satellite Data Assimilation (JCSDA), GMAO have undertaken two areas of considerable effort. The talk will describe these efforts and highlight the main challenges that have been encountered. The first area of work is to implement the background error model from the existing data assimilation system into JEDI. The second is to validate the observing system in JEDI against the one in GSI, which has involved several new features being added to the observation operators in JEDI. While the longer-term plans involve trying to improve on the GSI in these two areas, GMAO is keen to have JEDI start from a trusted baseline. This is also key to implementing JEDI quickly so other priorities, such as increasing the number of model levels, can be easily worked on in parallel. GMAO is actively working on a framework to shepherd in the next generation coupled data assimilation system and model. As JEDI is implemented for the first time the plan is to ambitiously cycle through implementations, frequently bringing JEDI features to production. Details of these plans will be given in the talk and we will highlight key implementation and product milestones that we hope to achieve, as well as touch on the development environment that we will use to support frequent refreshing of the production system.

JEDI↗
NASA NTRS1984

Timing performance of phased-locked loops in optical pulse position modulation communication systems

An optical digital communication system requires that an accurate clock signal be available at the receiver for proper synchronization with the transmitted signal. Phase synchronization is especially critical in M-ary pulse position modulation (PPM) systems where the optimum decision scheme is an energy detector which compares the energy in each of M time slots to decide which of M possible words was sent. Timing errors cause energy spillover into adjacent time slots (a form of intersymbol interference) so that only a portion of the signal energy may be attributed to the correct time slot. This effect decreases the effective signal, increases the effective noise, and increases the probability of error. A timing subsystem for a satellite-to-satellite optical PPM communication link is simulated. The receiver employs direct photodetection, preprocessing of the detected signal, and a phase-locked loop for timing synchronization. The variance of the relative phase error is examined under varying signal strength conditions as an indication of loop performance, and simulation results are compared to theoretical calculations.

Lafaw, D. A.↗
NASA NTRS2003

Sunlight Transmission through Desert Dust and Marine Aerosols: Diffuse Light Corrections to Sun Photometry and Pyrheliometry

Desert dust and marine aerosols are receiving increased scientific attention because of their prevalence on intercontinental scales and their potentially large effects on Earth radiation and climate, as well as on other aerosols, clouds, and precipitation. The relatively large size of desert dust and marine aerosols produces scattering phase functions that are strongly forward- peaked. Hence, Sun photometry and pyrheliometry of these aerosols are more subject to diffuse-light errors than is the case for smaller aerosols. Here we quantify these diffuse-light effects for common Sun photometer and pyrheliometer fields of view (FOV), using a data base on dust and marine aerosols derived from (1) AERONET measurements of sky radiance and solar beam transmission and (2) in situ measurements of aerosol layer size distribution and chemical composition. Accounting for particle non-sphericity is important when deriving dust size distribution from both AERONET and in situ aerodynamic measurements. We express our results in terms of correction factors that can be applied to Sun photometer and pyrheliometer measurements of aerosol optical depth (AOD). We find that the corrections are negligible (less than approximately 1% of AOD) for Sun photometers with narrow FOV (half-angle eta less than degree), but that they can be as large as 10% of AOD at 354 nm wavelength for Sun photometers with eta = 1.85 degrees. For pyrheliometers (which can have eta up to approximately 2.8 degrees), corrections can be as large as 16% at 354 nm. We find that AOD correction factors are well correlated with AOD wavelength dependence (hence Angstrom exponent). We provide best-fit equations for determining correction factors from Angstrom exponents of uncorrected AOD spectra, and we demonstrate their application to vertical profiles of multiwavelength AOD.

Russell, P. B.↗
NASA NTRS1990

Automated eddy current analysis of materials

This research effort focused on the use of eddy current techniques for characterizing flaws in graphite-based filament-wound cylindrical structures. A major emphasis was on incorporating artificial intelligence techniques into the signal analysis portion of the inspection process. Developing an eddy current scanning system using a commercial robot for inspecting graphite structures (and others) has been a goal in the overall concept and is essential for the final implementation for expert system interpretation. Manual scans, as performed in the preliminary work here, do not provide sufficiently reproducible eddy current signatures to be easily built into a real time expert system. The expert systems approach to eddy current signal analysis requires that a suitable knowledge base exist in which correct decisions as to the nature of the flaw can be performed. In eddy current or any other expert systems used to analyze signals in real time in a production environment, it is important to simplify computational procedures as much as possible. For that reason, we have chosen to use the measured resistance and reactance values for the preliminary aspects of this work. A simple computation, such as phase angle of the signal, is certainly within the real time processing capability of the computer system. In the work described here, there is a balance between physical measurements and finite element calculations of those measurements. The goal is to evolve into the most cost effective procedures for maintaining the correctness of the knowledge base.

Workman, Gary L.↗
NASA NTRS1991

A computer code for multiphase all-speed transient flows in complex geometries. MAST version 1.0

The operation of the MAST code, which computes transient solutions to the multiphase flow equations applicable to all-speed flows, is described. Two-phase flows are formulated based on the Eulerian-Lagrange scheme in which the continuous phase is described by the Navier-Stokes equation (or Reynolds equations for turbulent flows). Dispersed phase is formulated by a Lagrangian tracking scheme. The numerical solution algorithms utilized for fluid flows is a newly developed pressure-implicit algorithm based on the operator-splitting technique in generalized nonorthogonal coordinates. This operator split allows separate operation on each of the variable fields to handle pressure-velocity coupling. The obtained pressure correction equation has the hyperbolic nature and is effective for Mach numbers ranging from the incompressible limit to supersonic flow regimes. The present code adopts a nonstaggered grid arrangement; thus, the velocity components and other dependent variables are collocated at the same grid. A sequence of benchmark-quality problems, including incompressible, subsonic, transonic, supersonic, gas-droplet two-phase flows, as well as spray-combustion problems, were performed to demonstrate the robustness and accuracy of the present code.

Chen, C. P.↗
DOE OSTI2020

Steering the Methane Dry Reforming Reactivity of Ni/La 2 O 3 Catalysts by Controlled In Situ Decomposition of Doped La 2 NiO 4 Precursor Structures

The influence of A- and/or B-site doping of Ruddlesden-Popper perovskite materials on the crystal structure, stability, and dry reforming of methane (DRM) reactivity of specific A 2 BO 4 phases (A = La, Ba; B = Cu, Ni) has been evaluated by a combination of catalytic experiments, in situ X-ray diffraction, X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), and aberration-corrected electron microscopy. At room temperature, B-site doping of La 2 NiO 4 with Cu stabilizes the orthorhombic structure ( Fmmm ) of the perovskite, while A-site doping with Ba yields a tetragonal space group ( I 4/ mmm ). We observed the orthorhombic-to-tetragonal transformation above 170 °C for La 2 Ni 0.9 Cu 0.1 O 4 and La 2 Ni 0.8 Cu 0.2 O 4 , slightly higher than for undoped La 2 NiO 4 . Loss of oxygen in interstitial sites of the tetragonal structure causes further structure transformations for all samples before decomposition in the temperature range of 400 °C-600 °C. Controlled in situ decomposition of the parent or A/B-site doped perovskite structures in a DRM mixture (CH 4 :CO 2 = 1:1) in all cases yields an active phase consisting of exsolved nanocrystalline metallic Ni particles in contact with hexagonal La 2 O 3 and a mixture of (oxy)carbonate phases (hexagonal and monoclinic La 2 O 2 CO 3 , BaCO 3 ). Differences in the catalytic activity evolve because of (i) the in situ formation of Ni-Cu alloy phases (in a composition of >7:1 = Ni:Cu) for La 2 Ni 0.9 Cu 0.1 O 4 , La 2 Ni 0.8 Cu 0.2 O 4 , and La 1.8 Ba 0.2 Ni 0.9 Cu 0.1 O 4 , (ii) the resulting Ni particle size and amount of exsolved Ni, and (iii) the inherently different reactivity of the present (oxy)carbonate species. Based on the onset temperature of catalytic DRM activity, the latter decreases in the order of La 2 Ni 0.9 Cu 0.1 O 4 ~ La 2 Ni 0.8 Cu 0.2 O 4 ≥ La 1.8 Ba 0.2 Ni 0.9 Cu 0.1 O 4 > La 2 NiO 4 > La 1.8 Ba 0.2 NiO 4 . Simple A-site doped La 1.8 Ba 0.2 NiO 4 is essentially DRM inactive. The Ni particle size can be efficiently influenced by introducing Ba into the A site of the respective Ruddlesden-Popper structures, allowing us to control the Ni particle size between 10 nm and 30 nm both for simple B-site and A-site doped structures. Hence, it is possible to steer both the extent of the metal-oxide-(oxy)carbonate interface and its chemical composition and reactivity. Counteracting the limitation of the larger Ni particle size, the activity can, however, be improved by additional Cu-doping on the B-site, enhancing the carbon reactivity. Exemplified for the La 2 NiO 4 based systems, we show how the delicate antagonistic balance of doping with Cu (rendering the La 2 NiO 4 structure less stable and suppressing coking by efficiently removing surface carbon) and Ba (rendering the La 2 NiO 4 structure more stable and forming unreactive surface or interfacial carbonates) can be used to tailor prospective DRM-active catalysts.

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

Time-resolved 3D characterisation of early-age microstructural development of Portland cement

Abstract Time-resolved in-situ synchrotron X-ray microtomography reveals new levels of detail about the chemical and physical processes that take place as Portland cement hardens. The conversion of a fluid paste into a hardened product can be monitored on a sub-minute time-scale, and with sample movement/settlement corrections applied to enable individual particles to be tracked as they react, hydrate, and become interconnected into a single strong monolith. The growth of the strength-giving hydrate phases surrounding cement grains, and of the fluid-filled pore network that surrounds them, is able to be directly viewed at the level of individual cement particles through the application of this tracking protocol. When cement is brought into contact with water, a layer which differs in density from the bulk of the cement grains becomes observable on the grain surfaces during the induction period (during which time the heat evolution from the paste is relatively low). As hydration continues, reaction products grow both from particle surfaces into the initially fluid-filled region, and also into the space originally occupied by the cement particles, forming a density gradient within the microstructure. As the reaction accelerates and larger volumes of solid phases precipitate, the newly-formed solid structure percolates via interconnection of agglomerated low-density outer hydrates, which then densify as hydration continues. This eventually leads to solidification of the structure into a hardened porous matrix. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2021

Neutral beam prompt loss in LTX-β

Prompt loss of beam injected fast ions approaches 100% in lithium tokamak experiment-beta (LTX-β) discharges, though significantly improved confinement is expected for the higher current plasmas made available by a recent upgrade to the Ohmic heating power supply. Modeling of fast ions using TRANSP/NUBEAM finds a maximum coupled beam fraction of 76% at the near-term limits of the LTX-β operating space. The full ion orbit code POET is employed to validate NUBEAM results against possible non-adiabatic effects on fast ion orbits, but corrections to the prompt loss fraction due to collisionless transport are found to be small. The graphical method code CONBEAM is used to investigate the topology of fast ion phase space as it relates to neutral beam deposition, and counter-injected NBI is considered as a way to access a region of high field side beam deposition. A metric is developed within the CONBEAM using a beam filament model to estimate the prompt loss fraction and shown to agree well with both POET and NUBEAM, enabling near real-time analysis and potential feedback to operators between plasma discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Active Cancellation of Servo-Induced Noise on Stabilized Lasers via Feedforward

Many precision laser applications require active frequency stabilization. However, such stabilization loops operate by pushing noise to frequencies outside their bandwidth, leading to large “servo bumps” that can have deleterious effects for certain applications. The prevailing approach to filtering this noise is to pass the laser through a high-finesse optical cavity, which places constraints on the system design. Here, we propose and demonstrate a different approach where a frequency error signal is derived from a beat note between the laser and the light that passes through the reference cavity. The phase noise derived from this beat note is fed forward to an electro-optic modulator after the laser, carefully accounting for relative delay, for real-time frequency correction. With a hertz-line-width laser, we show ≳20 dB noise suppression at the peak of the servo bump (approximately 250 kHz) and a noise-suppression bandwidth of approximately 5 MHz—well beyond the servo bump. By simulating the Rabi dynamics of a two-level atom with our measured data, we demonstrate substantial improvements to the pulse fidelity over a wide range of Rabi frequencies. Here, our approach offers a simple and versatile method for obtaining a clean spectrum of a narrow-line-width laser, as required in many emerging applications of cold atoms, and is readily compatible with commercial systems that may even include wavelength conversion.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Paramagnetic electronic structure of CrSBr: Comparison between ab initio G W theory and angle-resolved photoemission spectroscopy

Here, we explore the electronic structure of paramagnetic CrSBr by comparative first-principles calculations and angle-resolved photoemission spectroscopy. We theoretically approximate the paramagnetic phase using a supercell hosting spin configurations with broken long-range order and applying quasiparticle self-consistent GW theory, without and with the inclusion of excitonic vertex corrections to the screened Coulomb interaction (QS GW and QS $G\widehat{W}$, respectively). Comparing the quasiparticle band-structure calculations to angle-resolved photoemission data collected at 200 K results in excellent agreement. This allows us to qualitatively explain the significant broadening of some bands as arising from the broken magnetic long-range order and/or electronic dispersion perpendicular to the quasi-two-dimensional layers of the crystal structure. The experimental band gap at 200 K is found to be at least 1.51 eV at 200 K. At lower temperature, no photoemission data can be collected as a result of charging effects, pointing towards a significantly larger gap, which is consistent with the calculated band gap of approximately 2.1 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure and lattice dynamics of 1⁢𝑇−VSe 2 : Origin of the three-dimensional charge density wave

To characterize in detail the charge density wave (CDW) transition of 1⁢𝑇−VSe 2 , its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and inelastic x-ray scattering, and state-of-the-art first-principles density functional theory calculations. Resonant elastic x-ray scattering does not show any resonant enhancement at either V or Se, indicating that the CDW peak at the 𝐾 edges describes a purely structural modulation of the electronic ordering. ARPES experiments identify (i) a pseudogap at 𝑇 > 𝑇⁢ CDW , which leads to a depletion of the density of states in the ML-M'L' plane at 𝑇 < 𝑇⁢ CDW , and (ii) anomalies in the electronic dispersion reflecting a sizable impact of phonons on it. A diffuse scattering precursor, characteristic of soft phonons, is observed at room temperature (RT) and leads to the full collapse of the low-energy phonon (𝜔 1 ) with propagation vector (0.25 0 −0.3) r.l.u. Here, we show that the frequency and linewidth of this mode are anisotropic in momentum space, reflecting the momentum dependence of the electron-phonon interaction (EPI), hence demonstrating that the origin of the CDW is, to a much larger extent, due to the momentum dependent EPI with a small contribution from nesting. The pressure dependence of the 𝜔 1 soft mode remains nearly constant up to 13 GPa at RT, with only a modest softening before the transition to the high-pressure monoclinic C2/m phase. The wide set of experimental data is well captured by our state-of-the art first-principles anharmonic calculations with the inclusion of van der Waals corrections in the exchange-correlation functional. The comprehensive description of the electronic and dynamical properties of VSe 2 reported here adds important pieces of information to the understanding of the electronic modulations in the family of transition-metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Photoionization cross sections for atomic chlorine using an open-shell random phase approximation

The use of the Random Phase Approximation with Exchange (RPAE) for calculating partial and total photoionization cross sections and photoelectron angular distributions for open shell atoms is examined for atomic chlorine. Whereas the RPAE corrections in argon (Z=18) are large, it is found that those in chlorine (Z=17) are much smaller due to geometric factors. Hartree-Fock calculations with and without core relaxation are also presented. Sizable deviations from the close coupling results of Conneely are also found.

Starace, A. F.↗