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NASA NTRS1989

Solution of the hydrodynamic device model using high-order non-oscillatory shock capturing algorithms

A micron n+ - n - n+ silicon diode is simulated via the hydrodynamic model for carrier transport. The numerical algorithms employed are for the non-steady case, and a limiting process is used to reach steady state. The simulation employs shock capturing algorithms, and indeed shocks, or very rapid transition regimes, are observed in the transient case for the coupled system, consisting of the potential equation and the conservation equations describing charge, momentum, and energy transfer for the electron carriers. These algorithms, termed essentially non-oscillatory, were successfully applied in other contexts to model the flow in gas dynamics, magnetohydrodynamics, and other physical situations involving the conservation laws in fluid mechanics. The method here is first order in time, but the use of small time steps allows for good accuracy. Runge-Kutta methods allow one to achieve higher accuracy in time if desired. The spatial accuracy is of high order in regions of smoothness.

Fatemi, Emad↗

NASA NTRS2005

Evaluation of an Active Clearance Control System Concept

Reducing blade tip clearances through active tip clearance control in the high pressure turbine can lead to significant reductions in emissions and specific fuel consumption as well as dramatic improvements in operating efficiency and increased service life. Current engines employ scheduled cooling of the outer case flanges to reduce high pressure turbine tip clearances during cruise conditions. These systems have relatively slow response and do not use clearance measurement, thereby forcing cold build clearances to set the minimum clearances at extreme operating conditions (e.g., takeoff, reburst) and not allowing cruise clearances to be minimized due to the possibility of throttle transients (e.g., step change in altitude). In an effort to improve upon current thermal methods, a first generation mechanically-actuated active clearance control (ACC) system has been designed and fabricated. The system utilizes independent actuators, a segmented shroud structure, and clearance measurement feedback to provide fast and precise active clearance control throughout engine operation. Ambient temperature performance tests of this first generation ACC system assessed individual seal component leakage rates and both static and dynamic overall system leakage rates. The ability of the nine electric stepper motors to control the position of the seal carriers in both open- and closed-loop control modes for single and multiple cycles was investigated. The ability of the system to follow simulated engine clearance transients in closed-loop mode showed the system was able to track clearances to within a tight tolerance (0.001 in. error).

Steinetz, Bruce M.↗

NASA NTRS2005

Evaluation of an Active Clearance Control System Concept

Steinetz, Bruce M.↗

NASA NTRS2008

25th Space Simulation Conference. Environmental Testing: The Earth-Space Connection

Topics covered include: Methods of Helium Injection and Removal for Heat Transfer Augmentation; The ESA Large Space Simulator Mechanical Ground Support Equipment for Spacecraft Testing; Temperature Stability and Control Requirements for Thermal Vacuum/Thermal Balance Testing of the Aquarius Radiometer; The Liquid Nitrogen System for Chamber A: A Change from Original Forced Flow Design to a Natural Flow (Thermo Siphon) System; Return to Mercury: A Comparison of Solar Simulation and Flight Data for the MESSENGER Spacecraft; Floating Pressure Conversion and Equipment Upgrades of Two 3.5kw, 20k, Helium Refrigerators; Affect of Air Leakage into a Thermal-Vacuum Chamber on Helium Refrigeration Heat Load; Special ISO Class 6 Cleanroom for the Lunar Reconnaissance Orbiter (LRO) Project; A State-of-the-Art Contamination Effects Research and Test Facility Martian Dust Simulator; Cleanroom Design Practices and Their Influence on Particle Counts; Extra Terrestrial Environmental Chamber Design; Contamination Sources Effects Analysis (CSEA) - A Tool to Balance Cost/Schedule While Managing Facility Availability; SES and Acoustics at GSFC; HST Super Lightweight Interchangeable Carrier (SLIC) Static Test; Virtual Shaker Testing: Simulation Technology Improves Vibration Test Performance; Estimating Shock Spectra: Extensions beyond GEVS; Structural Dynamic Analysis of a Spacecraft Multi-DOF Shaker Table; Direct Field Acoustic Testing; Manufacture of Cryoshroud Surfaces for Space Simulation Chambers; The New LOTIS Test Facility; Thermal Vacuum Control Systems Options for Test Facilities; Extremely High Vacuum Chamber for Low Outgassing Processing at NASA Goddard; Precision Cleaning - Path to Premier; The New Anechoic Shielded Chambers Designed for Space and Commercial Applications at LIT; Extraction of Thermal Performance Values from Samples in the Lunar Dust Adhesion Bell Jar; Thermal (Silicon Diode) Data Acquisition System; Aquarius's Instrument Science Data System (ISDS) Automated to Acquire, Process, Trend Data and Produce Radiometric System Assessment Reports; Exhaustive Thresholds and Resistance Checkpoints; Reconfigurable HIL Testing of Earth Satellites; FPGA Control System for the Automated Test of MicroShutters; Ongoing Capabilities and Developments of Re-Entry Plasma Ground Tests at EADS-ASTRIUM; Operationally Responsive Space Standard Bus Battery Thermal Balance Testing and Heat Dissipation Analysis; Galileo - The Serial-Production AIT Challenge; The Space Systems Environmental Test Facility Database (SSETFD), Website Development Status; Simulated Reentry Heating by Torching; Micro-Vibration Measurements on Thermally Loaded Multi-Layer Insulation Samples in Vacuum; High Temperature Life Testing of 80Ni-20Cr Wire in a Simulated Mars Atmosphere for the Sample Analysis at Mars (SAM) Instrument Suit Gas Processing System (GPS) Carbon Dioxide Scrubber; The Planning and Implementation of Test Facility Improvements; and Development of a Silicon Carbide Molecular Beam Nozzle for Simulation Planetary Flybys and Low-Earth Orbit.

Packard, Edward↗

DOE OSTI2022

Kinetic model development and Bayesian uncertainty quantification for the complete reduction of Fe-based oxygen carriers with CH 4 , CO, and H 2 for chemical looping combustion

In this work, three kinetic models are developed and calibrated for the complete multi-step reduction of an Fe-based oxygen carrier (OC) particle with CH 4 , CO, and H 2 , using data from thermogravimetric analysis. The complete reduction rate profiles exhibit complex dynamics whose trajectory is significantly different depending on the reducing gas. A Bayesian model building and parameter estimation framework is applied for simultaneous parameter and model structure uncertainty quantification. The final models show excellent agreement between model predictions and calibration data, as well as new data not used for calibration (for the reduction of the OC with CH 4 ). Parameter uncertainty is quantified by determining joint posterior distribution, and model structure uncertainty is addressed by incorporating Gaussian process stochastic functions (represented by Bayesian smoothing splines) into the kinetic models. The final kinetic models with discrepancy functions are readily employable in equation-oriented simulation and optimization platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Dynamic Linking of Upstream Energy and Freight Demands for Bio and Fossil Energy Pathways in the Global Change Analysis Model

Comprehensive study of the environmental impacts associated with demand for an energy resource or carrier in any one sector requires a full consideration of the direct and indirect impacts on the rest of the regional and global energy system. It is important to consider the energy that is consumed in producing primary energy resources and energy consumed in transporting these energy resources internationally and domestically in order to produce a complete picture of these impacts. Biofuels are especially complex since they have feedbacks not just to the energy system but also to regional and global crop markets. Different modeling and analysis strategies have been applied to consider these impacts, which occur “upstream” of final energy consumption, with some success. Traditional life cycle models allow for rich technological detail in linking upstream impacts of energy demand with downstream final consumption; however, they cannot by themselves represent dynamic economic feedbacks across multiple sectors and regions over time. Computable general equilibrium (CGE) modeling does account for economic feedback among all sectors and regions; however, CGE modeling does not lend itself to physical representation of technological detail. Partial equilibrium (PE) modeling is a heterogeneous category describing economic models that focus on a subset of the economy, and they differ in coverage and ease in incorporating more sectors and economic links. In this study, we present a strategy for dynamically including the direct and indirect impacts of energy demand with physical and technology detail by explicitly adding these upstream energy and transportation links to GCAM, a PE model of global energy, land use, and emissions. We incorporate the following inter-sectoral linkages: energy inputs to crop production, energy inputs to fossil resource production, and freight transport requirements of energy and agricultural commodities. We assess the implications of explicitly including these links by measuring the global impacts of increased corn ethanol demand in the United States with and without these links included. Although the net global impact of the upstream links on energy and emissions are relatively modest in the scenarios we studied, the inclusion of these links illustrates interesting trade-offs in energy and transportation demand among fossil fuel and agriculture sectors. These sectoral interactions suggest that this level of modeling detail could be important in evaluating future analytical questions.

Sampedro Martinez de Estivariz, Jon↗

DOE OSTI2021

Barriers to carriers: faults and recombination in non-stoichiometric perovskite scintillators

Abstract Tuning the efficiency and speed of charge carrier recombination in inorganic scintillators can potentially improve their performance in diverse applications. Recent work suggests that this maybe be achieved via a two-phase scintillator AB that naturally phase separates into A -rich and B -rich domains. In addition, a favorable electronic structure and band-edge alignment such that the charge carriers are confined or are thermodynamically driven to preferentially accumulate in one of the two domains, might lead to an improved radiative recombination rate. Here, we use density functional theory computations and ab initio molecular dynamics (AIMD), including non-adiabatic molecular dynamics (NAMD) simulations, to examine an alternative phase structure and its potential impact on recombination. Using a model perovskite SrTiO $$_3$$ 3 system with one-, two- and three-dimensional Ruddlesden–Popper (RP) phases, we demonstrate that RP faults induce band structure changes in the material that can act as barriers to carrier transport. Our AIMD/NAMD simulations indicate competing effects of a lower mean free path (potentially enhancing the desired radiative recombination and overall scintillating efficiency) and faster non-radiative recombination (undesired) due to enhanced electron–phonon coupling in the faulted system. Full exploitation of such a rational design approach would require tuning of the effective scintillation efficiency by varying the perovskite chemistry using appropriate arrangements of RP faults in the bulk material. Finally, other effects, such as the tendency of point defects to segregate at the interface, that might affect the overall performance, are briefly discussed. We expect the basic results found here to apply to other nanostructured scintillators. Graphical Abstract

36 MATERIALS SCIENCE↗

DOE OSTI2020

Hund's metal physics: From SrNiO 2 to LaNiO 2

We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd 1-x Sr x NiO 2 , using density functional theory plus dynamical mean-field theory calculations. Starting with the multiorbital compound SrNiO 2 , our calculations show that despite large charge-carrier doping from SrNiO 2 to LaNiO 2 , the Ni-3d total occupancy is barely changed due to the decreased hybridization with the occupied oxygen-2p states and increased hybridization with the unoccupied La-5d states. Thus, using SrNiO 2 as a reference, La 1-x Sr x NiO 2 is naturally and conclusively found to be a multiorbital electronic system with characteristic Hund's metal behaviors, such as metallicity, the importance of high-spin configurations, tendency towards orbital differentiation, and the absence of magnetism in regimes which are ordered according to static mean-field theories. Finally, our results are in good agreement with the existing spectroscopic studies and make an essential step towards an understanding of the electronic structures of Nd 1-x Sr x NiO 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1988

Functional description of signal processing in the Rogue GPS receiver

Over the past year, two Rogue GPS prototype receivers have been assembled and successfully subjected to a variety of laboratory and field tests. A functional description is presented of signal processing in the Rogue receiver, tracing the signal from RF input to the output values of group delay, phase, and data bits. The receiver can track up to eight satellites, without time multiplexing among satellites or channels, simultaneously measuring both group delay and phase for each of three channels (L1-C/A, L1-P, L2-P). The Rogue signal processing described requires generation of the code for all three channels. Receiver functional design, which emphasized accuracy, reliability, flexibility, and dynamic capability, is summarized. A detailed functional description of signal processing is presented, including C/A-channel and P-channel processing, carrier-aided averaging of group delays, checks for cycle slips, acquistion, and distinctive features.

Thomas, J. B.↗

NASA NTRS2002

Critical Spacecraft-to-Earth Communications for Mars Exploration Rover (MER) entry, descent and landing

For planetary lander missions, the most challenging phase of the spacecraft to ground communications is during the entry, descent, and landing (EDL). As each 2003 Mars Exploration Rover (MER) enters the Martian atmosphere, it slows dramatically. The extreme acceleration and jerk cause extreme Doppler dynamics on the X-band signal received on Earth. When the vehicle slows sufficiently, the parachute is deployed, causing almost a step in deceleration. After parachute deployment, the lander is lowered beneath the parachute on a bridle. The swinging motion of the lander imparts high Doppler dynamics on the signal and causes the received signal strength to vary widely, due to changing antenna pointing angles. All this time, the vehicle transmits important health and status information that is especially critical if the landing is not successful. Even using the largest Deep Space Network antennas, the weak signal and high dynamics render it impossible to conduct reliable phase coherent communications. Therefore, a specialized form of frequency-shift-keying will be used. This paper describes the EDL scenario, the signal conditions, the methods used to detect and frequency-track the carrier and to detect the data modulation, and the resulting performance estimates.

entry, descent, and landing communications↗

DOE OSTI2024

Nanosecond Structural Dynamics during Electrical Melting of Charge Density Waves in 1⁢T-TaS 2

Electrical control of charge density waves has been of immense interest, as the strong underlying electron-lattice interactions potentially open new, efficient pathways for manipulating their ordering and, consequently, their electronic properties. However, the transition mechanisms are often unclear as electric field, current, carrier injection, heat, and strain can all contribute and play varying roles across length scales and timescales. Here, we provide insight on how electrical stimulation melts the room temperature charge density wave order in 1T-TaS 2 by visualizing the atomic and mesoscopic structural dynamics from quasistatic to nanosecond pulsed melting. Using a newly developed ultrafast electron microscope setup with electrical stimulation, we reveal the order and strain dynamics during voltage pulses as short as 20 ns. The order parameter dynamics across a range of pulse amplitudes and durations support a thermally driven mechanism even for fields as high as 19 kV cm -1 . In addition, time-resolved imaging reveals a heterogeneous, mesoscopic strain response across the flake, including MHz-scale acoustic resonances that emerge during sufficiently short pulsed excitation which may modulate the order. In conclusion, these results suggest that metallic charge density wave phases like studied here may be more robust to electronic switching pathways than insulating ones, motivating further investigations at higher fields and currents in this and other related systems.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Enhancing Graphene Plasmonic Device Performance via its Dielectric Environment

Graphene plasmons provide a compelling avenue toward chip-scale dynamic tuning of infrared light. Dynamic tunability emerges through controlled alterations in the optical properties of the system defining graphene’s plasmonic dispersion. Typically, electrostatic induced alterations of the carrier concentration in graphene working in conjunction with mobility have been considered the primary factors dictating plasmonic tunability. We find here that the surrounding dielectric environment also plays a primary role, dictating not just the energy of the graphene plasmon but so too the magnitude of its tuning and spectral width. To arrive at this conclusion, poles in the imaginary component of the reflection coefficient are used to efficiently survey the effect of the surrounding dielectric on the tuning of the graphene plasmon. By investigating several common polar materials, optical phonons (i.e., the Reststrahlen band) of the dielectric substrate are shown to appreciably affect not only the plasmon’s spectral location but its tunability, and its resonance shape as well. In particular, tunability is maximized when the resonances are spectrally distant from the Reststrahlen band, whereas sharp resonances (i.e., high-Q) are achievable at the band’s edge. Overall, these observations both underscore the necessity of viewing the dielectric environment in aggregate when considering the plasmonic response derived from two-dimensional materials and provide heuristics to design dynamically tunable graphene-based infrared devices.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Antibody dynamics to SARS‐CoV‐2 in asymptomatic COVID‐19 infections

Abstract Background The missing asymptomatic COVID‐19 infections have been overlooked because of the imperfect sensitivity of the nucleic acid testing (NAT). Globally understanding the humoral immunity in asymptomatic carriers will provide scientific knowledge for developing serological tests, improving early identification, and implementing more rational control strategies against the pandemic. Measure Utilizing both NAT and commercial kits for serum IgM and IgG antibodies, we extensively screened 11 766 epidemiologically suspected individuals on enrollment and 63 asymptomatic individuals were detected and recruited. Sixty‐three healthy individuals and 51 mild patients without any preexisting conditions were set as controls. Serum IgM and IgG profiles were further probed using a SARS‐CoV‐2 proteome microarray, and neutralizing antibody was detected by a pseudotyped virus neutralization assay system. The dynamics of antibodies were analyzed with exposure time or symptoms onset. Results A combination test of NAT and serological testing for IgM antibody discovered 55.5% of the total of 63 asymptomatic infections, which significantly raises the detection sensitivity when compared with the NAT alone (19%). Serum proteome microarray analysis demonstrated that asymptomatics mainly produced IgM and IgG antibodies against S1 and N proteins out of 20 proteins of SARS‐CoV‐2. Different from strong and persistent N‐specific antibodies, S1‐specific IgM responses, which evolved in asymptomatic individuals as early as the seventh day after exposure, peaked on days from 17 days to 25 days, and then disappeared in two months, might be used as an early diagnostic biomarker. 11.8% (6/51) mild patients and 38.1% (24/63) asymptomatic individuals did not produce neutralizing antibody. In particular, neutralizing antibody in asymptomatics gradually vanished in two months. Conclusion Our findings might have important implications for the definition of asymptomatic COVID‐19 infections, diagnosis, serological survey, public health, and immunization strategies.

Lei, Qing↗

DOE OSTI2022

All-perovskite tandem solar cells with improved grain surface passivation

All-perovskite tandem solar cells hold the promise of surpassing the efficiency limits of single-junction solar cells; however, until now, the best-performing all-perovskite tandem solar cells have exhibited lower certified efficiency than have single-junction perovskite solar cells. A thick mixed Pb–Sn narrow-bandgap subcell is needed to achieve high photocurrent density in tandem solar cells, yet this is challenging owing to the short carrier diffusion length within Pb–Sn perovskites. Here we develop ammonium-cation-passivated Pb–Sn perovskites with long diffusion lengths, enabling subcells that have an absorber thickness of approximately 1.2 μm. Molecular dynamics simulations indicate that widely used phenethylammonium cations are only partially adsorbed on the surface defective sites at perovskite crystallization temperatures. The passivator adsorption is predicted to be enhanced using 4-trifluoromethyl-phenylammonium (CF3-PA), which exhibits a stronger perovskite surface-passivator interaction than does phenethylammonium. By adding a small amount of CF3-PA into the precursor solution, we increase the carrier diffusion length within Pb–Sn perovskites twofold, to over 5 μm, and increase the efficiency of Pb–Sn perovskite solar cells to over 22%. Here, we report a certified efficiency of 26.4% in all-perovskite tandem solar cells, which exceeds that of the best-performing single-junction perovskite solar cells. Encapsulated tandem devices retain more than 90% of their initial performance after 600 h of operation at the maximum power point under 1 Sun illumination in ambient conditions.

14 SOLAR ENERGY↗

NASA NTRS1988

Energetic particles and currents - Results from Dynamics Explorer

The suprathermal plasma instruments on DE 1 and DE 2 (high-altitude plasma instrument, low-altitude plasma instrument, and energetic ion composition spectrometer) have provided new data on the distribution functions and composition of plasmas at altitudes from a few hundred to about 23,000 km. Of particular interest are the results that have been obtained on the injection and transport of plasma in the polar cusp, on the upward acceleration of ionospheric ions and electrons, and on the charge carriers of the various high-latitude Birkeland current systems (using independent measurements of the currents by the magnetic field instruments MAG-A and MAG-B). These results and other contributions of the Dynamics Explorer hot plasma and magnetic field measurements to the present understanding of magnetosphere-ionosphere coupling are reviewed in this paper.

Burch, J. L.↗

DOE OSTI2020

Unexpected Giant Microwave Conductivity in a Nominally Silent BiFeO 3 Domain Wall

Nanoelectronic devices based on ferroelectric domain walls (DWs), such as memories, transistors, and rectifiers, have been shown in recent years. Practical high-speed electronics, on the other hand, usually demand operation frequencies in the gigahertz (GHz) regime, where the effect of dipolar oscillation is important. Herein, an unexpected giant GHz conductivity on the order of 10 3 S m -1 is observed in certain BiFeO 3 DWs, which is about 100 000 times greater than the carrier-induced direct current (dc) conductivity of the same walls. Surprisingly, the nominal configuration of the DWs precludes the alternating current (ac) conduction under an excitation electric field perpendicular to the surface. Theoretical analysis reflects that the inclined DWs are stressed asymmetrically near the film surface, whereas the vertical walls in a control sample are not. The resultant imbalanced polarization profile can then couple to the out-of-plane microwave fields and induce power dissipation, which is confirmed by the phase-field modeling. Since the contributions from mobile-carrier conduction and bound-charge oscillation to the ac conductivity are equivalent in a microwave circuit, the research on local structural dynamics may open a new avenue to implement DW nano-devices for radio-frequency applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Ionization-Induced Subcycle Metallization of Nanoparticles in Few-Cycle Pulses

Strong-field laser-matter interactions in nanoscale targets offer unique avenues for the generation and detailed characterization of matter under extreme conditions. Field-driven, sub-cycle ionization-induced metallization of nanoscale solids in intense laser fields has been predicted (Peltz et al. Time-Resolved X-ray Imaging of Anisotropic Nano-plasma Expansion. Phys. Rev. Lett. 2014, 113, 133401), but its observation was hampered by a lack of a smoking gun. Here, we report the ultrafast metallization of isolated dielectric and semiconducting nanoparticles under intense few-cycle laser pulses. The highest-energy electron emission is found to be a decisive proof that shows a characteristic cutoff modification to a metallic limit for intensities high enough to ignite carrier avalanching in the volume of the particles. Furthermore, semiclassical Mean-field Mie Monte-Carlo transport simulations reveal the underlying dynamics and explain the observed evolution by near-field driven electron backscattering from the metallizing target.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Inter-Oligomer Interaction Influence on Photoluminescence in Cis-Polyacetylene Semiconductor Materials

Semiconducting conjugated polymers (CPs) are pivotal in advancing organic electronics, offering tunable properties for solar cells and field-effect transistors. Here, we carry out first-principle calculations to study individual cis-polyacetylene (cis-PA) oligomers and their ensembles. The ground electronic structures are obtained using density functional theory (DFT), and excited state dynamics are explored by computing nonadiabatic couplings (NACs) between electronic and nuclear degrees of freedom. We compute the nonradiative relaxation of charge carriers and photoluminescence (PL) using the Redfield theory. Our findings show that electrons relax faster than holes. The ensemble of oligomers shows faster relaxation compared to the single oligomer. The calculated PL spectra show features from both interband and intraband transitions. The ensemble shows broader line widths, redshift of transition energies, and lower intensities compared to the single oligomer. This comparative study suggests that the dispersion forces and orbital hybridizations between chains are the leading contributors to the variation in PL. It provides insights into the fundamental behaviors of CPs and the molecular-level understanding for the design of more efficient optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗