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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Experimental validation of model predictive control for solid oxide fuel cells

Here, this paper presents implementation of a model predictive controller (MPC) for an experimental solid oxide fuel cell (SOFC) system. The MPC controller is based on a gain-scheduled predictor with block-oriented structure that can capture important non-linear effects while still keeping the computational complexity low enough to meet real time control requirements. Experimental results show the MPC is able to regulate the SOFC cathode outlet temperature in the face of startup transients and input perturbations.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS2001

Calibration of Gyros with Temperature Dependent Scale Factors

The general problem of gyro calibration can be stated as the estimation of the scale factors, misalignments, and drift-rate biases of the gyro using the on-orbit sensor measurements. These gyro parameters have been traditionally treated as temperature-independent in the operational flight dynamics ground systems at NASA Goddard Space Flight Center (GSFC), a scenario which has been successfully applied in the gyro calibration of a large number of missions. A significant departure from this is the Microwave Anisotropy Probe (MAP) mission where, due to the high thermal variations expected during the mission phase, it is necessary to model the scale factors as functions of temperature. This paper addresses the issue of gyro calibration for the MAP gyro model using a manufacturer-supplied model of the variation of scale factors with temperature. The problem is formulated as a least squares problem and solved using the Levenberg-Marquardt algorithm in the MATLAB(R) library function NLSQ. The algorithm was tested on simulated data with Gaussian noise for the quaternions as well as the gyro rates and was found to consistently converge close to the true values. Significant improvement in accuracy was noticed due to the estimation of the temperature-dependent scale factors as against constant scale factors.

Belur, Sheela V.↗
DOE OSTI2020

Sensitivity of pore collapse heating to the melting temperature and shear viscosity of HMX

A multiscale modeling strategy is used to quantify factors governing the temperature rise in hot spots formed by pore collapse from supported and unsupported shock waves in the high explosive HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). Two physical aspects are examined in detail, namely the melting temperature and liquid shear viscosity. All-atom molecular dynamics simulations of phase coexistence are used to predict the pressure-dependent melting temperature up to 5 GPa. Equilibrium simulations and the Green–Kubo formalism are used to obtain the temperature- and pressure-dependent liquid shear viscosity. Starting from a simplified continuum-based grain-scale model of HMX, in this study we systematically increase the complexity of treatments for the solid–liquid phase transition and liquid shear viscosity in simulations of pore collapse. Using a realistic pressure-dependent melting temperature completely suppresses melting for supported shocks, which is otherwise predicted when treating it as a constant determined at atmospheric pressure. Alternatively, melt pools form around collapsed pores when the pressure (and melting temperature) are reduced during the release stage of unsupported shocks. Capturing the pressure dependence of the shear viscosity increases the peak temperature of melt pools by hundreds of Kelvin through viscous work. The complicated interplay of the solid-phase plastic work, solid–liquid phase transition, and liquid-phase viscous work identified here motivate taking a systematic approach to building increasingly complex grain-scale models.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Maximum Entropy Principle in Deep Thermalization and in Hilbert-Space Ergodicity

We report universal statistical properties displayed by ensembles of pure states that naturally emerge in quantum many-body systems. Specifically, two classes of state ensembles are considered: those formed by (i) the temporal trajectory of a quantum state under unitary evolution or (ii) the quantum states of small subsystems obtained by partial, local projective measurements performed on their complements. These cases, respectively, exemplify the phenomena of “Hilbert-space ergodicity” and “deep thermalization.” In both cases, the resultant ensembles are defined by a simple principle: The distributions of pure states have maximum entropy, subject to constraints such as energy conservation, and effective constraints imposed by thermalization. We present and numerically verify quantifiable signatures of this principle by deriving explicit formulas for all statistical moments of the ensembles, proving the necessary and sufficient conditions for such universality under widely accepted assumptions, and describing their measurable consequences in experiments. We further discuss information-theoretic implications of the universality: Our ensembles have maximal information content while being maximally difficult to interrogate, establishing that generic quantum state ensembles that occur in nature hide (scramble) information as strongly as possible. Our results generalize the notions of Hilbert-space ergodicity to time-independent Hamiltonian dynamics and deep thermalization from infinite to finite effective temperature. Our work presents new perspectives to characterize and understand universal behaviors of quantum dynamics using statistical and information-theoretic tools.

Eigenstate thermalization↗
NASA NTRS1989

Performance and test section flow characteristics of the National Full-Scale Aerodynamics Complex 40- by 80-foot wind tunnel

Results from the performance and test section flow calibration of the 40- by 80-Foot Wind Tunnel are presented. A flow calibration test was conducted in May and June 1987. The goal of the flow calibration test was to determine detailed spatial variations in the 40- by 80-ft test section flow quality throughout the tunnel operational envelope. Data were collected for test section speeds up to 300 knots and for air exchange rates of 0, 5, and 10 percent. The tunnel performance was also calibrated during the detailed mapping of the test section flow field. Experimental results presented indicate that the flow quality in the test section, with the exception of temperature, is relatively insensitive to the level of dynamic pressure and the air exchange rate. The dynamic pressure variation in the test section is within + or - 0.5 deg at all test section velocities. Cross-stream temperature gradients in the test section caused by the air exchange system were documented, and a correction method was established. Streamwise static pressure variation on the centerline is about 1 percent of test section dynamic pressure over 30 ft of the test section length.

Zell, Peter T.↗
DOE OSTI2024

Understanding the stability of a plastic‐degrading Rieske iron oxidoreductase system

Abstract Rieske oxygenases (ROs) are a diverse metalloenzyme class with growing potential in bioconversion and synthetic applications. We postulated that ROs are nonetheless underutilized because they are unstable. Terephthalate dioxygenase (TPA DO PDB ID 7Q05 ) is a structurally characterized heterohexameric α 3 β 3 RO that, with its cognate reductase (TPA RED ), catalyzes the first intracellular step of bacterial polyethylene terephthalate plastic bioconversion. Here, we showed that the heterologously expressed TPA DO /TPA RED system exhibits only ~300 total turnovers at its optimal pH and temperature. We investigated the thermal stability of the system and the unfolding pathway of TPA DO through a combination of biochemical and biophysical approaches. The system's activity is thermally limited by a melting temperature ( T m ) of 39.9°C for the monomeric TPA RED , while the independent T m of TPA DO is 50.8°C. Differential scanning calorimetry revealed a two‐step thermal decomposition pathway for TPA DO with T m values of 47.6 and 58.0°C (Δ H = 210 and 509 kcal mol −1 , respectively) for each step. Temperature‐dependent small‐angle x‐ray scattering and dynamic light scattering both detected heat‐induced dissociation of TPA DO subunits at 53.8°C, followed by higher‐temperature loss of tertiary structure that coincided with protein aggregation. The computed enthalpies of dissociation for the monomer interfaces were most congruent with a decomposition pathway initiated by β‐β interface dissociation, a pattern predicted to be widespread in ROs. As a strategy for enhancing TPA DO stability, we propose prioritizing the re‐engineering of the β subunit interfaces, with subsequent targeted improvements of the subunits.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1986

Solar wind proton temperature-velocity relationship

Helios 1 data are analyzed to find an experimental fit for the temperature-velocity relationship at 1 AU. It is shown that the proton temperature-velocity changes at a velocity of approximately 500 km/s. Interplanetary dynamic processes, i.e., stream interactions, are shown to affect the temperature-velocity relationships less than 22 percent; the functional form of these relationships appears to be preserved throughout the solar cycle. It is pointed out that any comprehensive model of the solar wind will have to address the difference in the temperature-velocity relationship between the low- and high-speed wind, since this is a product of the acceleration and subsequent heating process generating the solar wind.

Lopez, R. E.↗
DOE OSTI2024

Implementation and Exploration of Parameterizations of Large-Scale Dynamics in NCAR's Single Column Atmosphere Model SCAM6

A single column model with parameterized large-scale (LS) dynamics is used to better understand the response of steady-state tropical precipitation to relative sea surface temperature under various representations of radiation, convection, and circulation. The large-scale dynamics are parametrized via the weak temperature gradient (WTG), damped gravity wave (DGW), and spectral weak temperature gradient (Spectral WTG) method in NCAR's Single Column Atmosphere Model (SCAM6). Radiative cooling is either specified or interactive, and the convective parameterization is run using two different values of a parameter that controls the degree of convective inhibition. Results are interpreted in the context of the Global Atmospheric System Studies -Weak Temperature Gradient (GASS-WTG) Intercomparison project. Using the same parameter settings and simulation configuration as in the GASS-WTG Intercomparison project, SCAM6 under the WTG and DGW methods produces erratic results, suggestive of numerical instability. However, when key parameters are changed to weaken the large-scale circulation's damping of tropospheric temperature variations, SCAM6 performs comparably to single column models in the GASS-WTG Intercomparison project. The Spectral WTG method is less sensitive to changes in convection and radiation than are the other two methods, performing qualitatively similarly across all configurations considered. Under all three methods, circulation strength, represented in 1D by grid-scale vertical velocity, is decreased when barriers to convection are reduced. This effect is most extreme under specified radiative cooling, and is shown to come from increased static stability in the column's reference radiative-convective equilibrium profile. This argument can be extended to interactive radiation cases as well, though perhaps less conclusively.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2001

Investigation of the Polytropic Relationship Between Density and Temperature Within Interplanetary Coronal Mass Ejections Using Numerical Simulations

Single-point spacecraft measurements within coronal mass ejections (CMEs) often exhibit a negative correlation between electron density and temperature. At least two opposing interpretations have been suggested for this relationship. If, on one hand, these single spacecraft observations provide direct measures of the polytropic properties of the plasma, then they imply that the polytropic index for the electrons gamma(sub e) is often < 1. Moreover, since the electrons carry the bulk of the pressure (via their significantly higher temperature), this further implies that the dynamics of CME evolution are dominated by an effective polytropic index gamma(sub e)ff < 1. On the other hand, gamma < 1 implies that as the ejecta propagate away from the Sun and expand, they also heat up; a result clearly at odds with in situ observations. In contrast to these CME intervals, many studies have shown that the quiescent solar wind exhibits a positive correlation between electron density and temperature, suggesting that gamma(sub e) > 1. In this study we simulate the evolution of a variety of CME-like disturbances in the solar wind using a one-dimensional, single-fluid model, to address the interpretation of the relationship between electron density and temperature within CMEs at fixed locations in space. Although we strictly impose a polytropic relationship (with gamma = constant) throughout our simulations, we demonstrate that a variety of correlations can exist between density and temperature at fixed points. Furthermore, we demonstrate that the presence of only local uncorrelated random fluctuations in density and temperature can produce a negative correlation. Consequently, we conclude that these single-point observations of negative correlations between electron density and temperature cannot be used to infer the value of gamma(sub e). Instead, we suggest that entropy variations, together with the plasma's tendency to achieve pressure balance with its surroundings, are responsible for the observed profiles.

Riley, Pete↗
DOE OSTI2025

Structural and Dynamic Heterogeneity of Deep Eutectic Solvents Composed of Choline Chloride and Ortho-Phenol Derivatives

Structural, thermal, and dynamic properties of four deep eutectic solvents comprising choline chloride paired with ortho-phenolic derivative hydrogen-bond donors were probed using experiments and molecular simulations. The hydrogen-bond donors include phenol, catechol, o-chlorophenol, and o-cresol, in a 3:1 mixture with the hydrogen-bond acceptor choline chloride. Density, viscosity, and pulsed-field gradient NMR diffusivity measurements were conducted over a range of temperatures. Classical and ab initio molecular dynamics simulation results match experimental data reasonably well. Furthermore, the simulation results were then used to perform a more detailed analysis of the local structure and dynamics of these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

A multivariate variational objective analysis-assimilation method. Part 1: Development of the basic model

The variational method of undetermined multipliers is used to derive a multivariate model for objective analysis. The model is intended for the assimilation of 3-D fields of rawinsonde height, temperature and wind, and mean level temperature observed by satellite into a dynamically consistent data set. Relative measurement errors are taken into account. The dynamic equations are the two nonlinear horizontal momentum equations, the hydrostatic equation, and an integrated continuity equation. The model Euler-Lagrange equations are eleven linear and/or nonlinear partial differential and/or algebraic equations. A cyclical solution sequence is described. Other model features include a nonlinear terrain-following vertical coordinate that eliminates truncation error in the pressure gradient terms of the horizontal momentum equations and easily accommodates satellite observed mean layer temperatures in the middle and upper troposphere. A projection of the pressure gradient onto equivalent pressure surfaces removes most of the adverse impacts of the lower coordinate surface on the variational adjustment.

Achtemeier, Gary L.↗
DOE OSTI2022

Numerical analysis of dynamic load following response in a natural circulation molten salt power reactor system

The Molten Salt Reactor (MSR) concept is a rapidly evolving Generation IV design that has recently attracted favorable attention due to the potential for reducing waste generation, realizing passive safety features, and seizing on the opportunity for cost effective economics. An investigation into the power transient behavior of an autonomous load-following, closed-loop, natural circulation MSR system is important to quantifying operational and safety performance under dynamic conditions. This paper presents the results of a STAR-CCM+ and a comparatively simple asymmetric, one-dimensional, numerical model to solve the compound dynamic MSR power behavior subject to flow and temperature reactivity feedback only. Results show that reactor power is affected by fuel salt flow velocity (global) and temperatures (local bulk volume averages) in a coupled, time-delayed manner that results in a unique compound dynamic, closed-loop power feedback mechanism. The 1-D simulation approach opens the possibility of performing inexpensive computations to evaluate time-dependent reactor performance relative to thermo-physical fuel salt limitations. Results also potentially motivate a convincing conclusion that natural circulation MSRs provide a leap in safety and reliability.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Dynamics of polymer electrolyte with LiTFSI via Quasi-Elastic Neutron Scattering

Most lithium batteries offer a wide range of applications. However, safety issues are still an unresolved issue for several applications. To solve the safety issue of Li-ion batteries, solid polymer electrolyte is a promising candidate to replace commercial liquid electrolyte. A 4-arm star poly(ethylene oxide) polymer with LiTFSI salt as an electrolyte was studied. The dynamics of this polymer were explored with the Quasi-Elastic Neutron Scattering technique. Furthermore, the influence of temperature and Li salt concentration on the polymer dynamics was investigated. The dynamics of the polymer ends of the arm show much higher flexibility than the core parts making those types of polymers attractive for further studies in battery research.

Wang, Hui↗
DOE OSTI2021

Study of vacuum ultraviolet emission in helium and helium/nitrogen mixtures

Helium is frequently used as a working medium for the generation of plasmas and is capable of energetic photon emissions. These energetic photon emissions are often attributed to the formation of helium excimer and subsequent photon emission. When the plasma device is exposed to another gas, such as nitrogen, this energetic photon emission can cause photoionization and further ionization wave penetration into the additional gas. Often ignored are the helium resonance emissions that are assumed to be radiation trapped and therefore not pertinent to photoionization. Here, experimental evidence for the presence of helium atomic emission in a pulsed discharge at ten’s of Torr is shown. Simulations of a discharge in similar conditions agree with the experimental measurements. In this context, the role of atomic and molecular helium light emission on photoionization of molecular nitrogen in an ionization wave is studied using a kinetic modeling approach that accounts for radiation dynamics in a developing low-temperature plasma. Three different mixtures of helium at a total pressure of 250 Torr are studied in simulation. Photoionization of the nitrogen molecule by vacuum ultraviolet helium emission is used as the only seed source ahead of the ionization front. It is found that even though radiation trapped, the atomic helium emission lines are the significant source of photoionization of nitrogen. The significant effect of radiation trapped photon emission on ionization wave dynamics demonstrates the need to consider these radiation dynamics in plasma reactors where self-absorbed radiation is ignored.

42 ENGINEERING↗
DOE OSTI2022

In Situ Nanoscale Dynamics Imaging in a Proton‐Conducting Solid Oxide for Protonic Ceramic Fuel Cells

Abstract Hydrogen fuel cells and electrolyzers operating below 600 °C, ideally below 400 °C, are essential components in the clean energy transition. Yttrium‐doped barium zirconate BaZr 0.8 Y 0.2 O 3‐d (BZY) has attracted a lot of attention as a proton‐conducting solid oxide for electrochemical devices due to its high chemical stability and proton conductivity in the desired temperature range. Grain interfaces and topological defects modulate bulk proton conductivity and hydration, especially at low temperatures. Therefore, understanding the nanoscale crystal structure dynamics in situ is crucial to achieving high proton transport, material stability, and extending the operating range of proton‐conducting solid oxides. Here, Bragg coherent X‐ray diffractive imaging is applied to investigate in situ and in 3D nanoscale dynamics in BZY during hydration over 40 h at 200 °C, in the low‐temperature range. An unexpected activity of topological defects and subsequent cracking is found on a nanoscale covered by the macroscale stability. The rearrangements in structure correlate with emergent regions of different lattice constants, suggesting heterogeneous hydration. The results highlight the extent and impact of nanoscale processes in proton‐conducting solid oxides, informing future development of low‐temperature protonic ceramic electrochemical cells.

25 ENERGY STORAGE↗
DOE OSTI2021

Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores

Sugar alcohols (SAs) have attractive characteristics as phase-change materials, but their relatively high melting temperature limits their application in the real world. Nanoconfinement can be a useful parameter to reduce the melting temperature to pragmatic ranges. Using molecular dynamics simulations, we investigate the phases and behaviors of encapsulated SA in ZIF-8 and ZIF-11, which cannot be experimentally observed. Based on reliable partial charges for the zeolitic imidazolate framework (ZIF) structures calculated by a density functional theory, structural analysis shows that the SA’s attractive interaction with the ZIF structure frustrates the SA crystallization and also elucidates the second-order phase transition between amorphous phases. A methodology is suggested to determine the phase transition temperature of confined materials and used to quantify the melting temperature depression of the ZIF-confined SAs. We also explored the thermal conductivity of SA-in-ZIF composites. Phonon frequency analysis verifies that the presence of SA molecules enhances the heat transfer by adding heat pathways between the nanoporous structure of ZIFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Analysis and conceptual design of a lunar radiator parabolic shade

On the moon, the available heat sink temperature for a vertical unshaded radiator at the equator is 322 K. A method of reducing this heat sink temperature using a parabolic trough shading device was investigated. A steady state heat balance was performed to predict the available heat sink temperature. The effect of optical surface properties on system performance was investigated. Various geometric configurations were also evaluated. A flexible shade conceptual design is presented which greatly reduces the weight and stowed volume of the system. The concept makes use of the natural catenary shape assumed by a flexible material when supported at two points. The catenary shape is very near parabolic. The lunar radiator parabolic shade design presented integrates the energy collection and rejection of a solar dynamic power cycle with the moderate temperature waste heat rejection of a lunar habitat.

Ewert, Michael K.↗
NASA NTRS2006

Tropospheric Ozone from Assimilation of Aura Data using Different Definitions of the Tropopause

Ozone data from Aura OMI and MLS instruments were assimilated into the general circulation model (GCM) constrained by assimilated meteorological fields from the Global Modeling and Assimilation Office at NASA Goddard. Properties of tropospheric ozone and their sensitivity to the definition of the tropopause are investigated. Three definitions of the tropopause are considered: (1) dynamical (using potential vorticity and potential temperature), (2) using temperature lapse rate, and (3) using a fixed ozone value. Comparisons of the tropospheric ozone columns using these tropopause definitions will be presented and evaluated against coincident profiles from ozone sondes. Assimilated ozone profiles are used to identify possible tropopause folding events, which are important for stratosphere-troposphere exchange. Each profile is searched for multiple levels at which ozone attains the value typical of the troposphere-stratosphere transition in order to identify possible tropopause folds. Constrained by the dynamics from a global model and by assimilation of Aura ozone data every 3-hours, this data set provides an opportunity to study ozone evolution in the upper troposphere and lower stratosphere with high temporal resolution.

Stajner, Ivanka↗