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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation

The propensity of trace amounts of sulfur adsorbed on coinage metal(111) surfaces to dramatically enhance surface dynamics has been demonstrated by STM observations of accelerated 2D island decay for Cu and Ag. It is generally accepted that this enhancement is due to the formation of adsorbed metal-sulfur complexes, which facilitate surface mass transport of the metal. These complexes were originally proposed to form on terraces following the extraction of metal atoms from step edges and subsequent combination with sulfur on the terraces. However, even when thermodynamically feasible, this mechanism may not be kinetically viable for some complexes due to limited coupling of the complex concentration to the surface diffusion flux of metal atoms. Focusing on the case of Cu, we assess various scenarios where complexes are formed either on terraces or instead directly at step edges, the latter being a new paradigm. In this work, a new pathway is proposed for the formation on terraces. A rich variety of structures incorporating S at step edges exist, which could provide a viable source for complexes, at least from a thermodynamic perspective. However, it is necessary to also assess the activation barrier for complex formation and detachment from step edges. This is facilitated by the nudged-elastic-band analysis of the minimum energy path for this process utilizing machine-learning derived potentials based on density functional theory energetics for the metal-sulfur system.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic step disorder on polycrystalline surfaces leads to spatially inhomogeneous work functions

Structural disorder causes materials’ surface electronic properties, e.g., work function (ϕ), to vary spatially, yet it is challenging to prove exact causal relationships to underlying ensemble disorder, e.g., roughness or granularity. For polycrystalline Pt, nanoscale resolution photoemission threshold mapping reveals a spatially varying ϕ=5.70±0.03 eV over a distribution of (111) vicinal grain surfaces prepared by sputter deposition and annealing. With regard to field emission and related phenomena, e.g., vacuum arc initiation, a salient feature of the ϕ distribution is that it is skewed with a long tail to values down to 5.4 eV, i.e., far below the mean, which is exponentially impactful to field emission via the Fowler–Nordheim relation. We show that the ϕ spatial variation and distribution can be explained by ensemble variations of granular tilts and surface slopes via a Smoluchowski smoothing model wherein local ϕ variations result from spatially varying densities of electric dipole moments, intrinsic to atomic steps, that locally modify ϕ. Atomic step-terrace structure is confirmed with scanning tunneling microscopy (STM) at several locations on our surfaces, and prior works showed STM evidence for atomic step dipoles at various metal surfaces. From our model, we find an atomic step edge dipole μ=0.12 D/edge atom, which is comparable to values reported in studies that utilized other methods and materials. Our results elucidate a connection between macroscopic ϕ and the nanostructure that may contribute to the spread of reported ϕ for Pt and other surfaces and may be useful toward more complete descriptions of polycrystalline metals in the models of field emission and other related vacuum electronics phenomena, e.g., arc initiation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Deciphering competing elementary steps to correlate electrocatalyst chemical state with activity

The overpotential in multielectron transfer heterogeneous electrocatalysis fundamentally arises from thermodynamic and kinetic disparities among elementary steps; however, deciphering coupled and competing steps has long remained a challenge. Here, we establish an electrochemical deconvolution paradigm based on key processes in electrocatalytic reactions, such as charge accumulation, electron/proton transfer, and intermediate evolution, to resolve competing elementary steps. Taking the oxygen evolution reaction as a prototypical reaction, we design a model catalyst featuring a precise isolated cation-anion vacancy pair and track the previously elusive electrochemical behavior of lattice oxygen by disentangling interference from adsorbed oxygen intermediates. Mechanistically, the lattice oxygen oxidation pathway originates from the spontaneous, nonelectrochemical deprotonation of replenished water molecules coordinated to unsaturated cation sites. Alternating current techniques further reveal that although lattice oxygen oxidation requires a higher potential than metal oxidation, it exhibits faster kinetics, providing insight into its superior catalytic activity. These findings establish a direct experimental correlation between the initial chemical state and the catalytic activity and prove surface-confined lattice oxygen cycling. Furthermore, expanding conventional potential-current analysis into a multidimensional framework enables disentanglement of thermodynamic and kinetic contributions of key elementary steps, thereby guiding the rational optimization of various complex multielectron transfer reactions.

OER↗
DOE OSTI2020

Step-patterned survivorship curves: Mortality and loss of equilibrium responses to high temperature and food restriction in juvenile rainbow trout ( Oncorhynchus mykiss )

While survivorship curves typically exhibit smooth declines over time, step-patterned curves can occur with multiple stressors within a life stage. To explore this process, we examined the effects of heat (24°C) and food restriction on juvenile rainbow trout (Oncorhynchus mykiss Walbaum) in challenge experiments. We observed step-patterned survivorship curves determined by mortality and loss of equilibrium (LOE) endpoints. To examine the cause of heterogeneity in the stress responses from early to late mortality and LOE, we measured indices of energetic reserves. The step transition in the survivorship curves, the peak mortality rates, and start of when individuals reached a critical energetic threshold (14% dry mass; 4.0 kJ∙g -1 energy) all occurred at around days 10–15 of the challenge. The coherence in these temporal patterns suggest heterogeneity in the cohort stress responses, in which an early subgroup died from heat stress and a late subgroup died from starvation. Thus, their endpoint sensitivities resulted in step-patterned survivorship curves. We discuss the implications of the study for understanding effects of multiple stressors on population heterogeneity and note the possible significance of stress response selection under climate change in which heat stress and food limitations occur in concert.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

One-Step Ahead Prediction of Thermal Mixing Tee Sensors with Long Short Term Memory (LSTM) Neural Networks

High-temperature advanced reactors under development, such as sodium fast reactors (SFR) and molten salt cooled reactors (MSCR), are expected to offer lower levelized cost of energy (LCOE) compared to existing light water reactor (LWR’s). In the existing light water reactors (LWR’s), operation and maintenance (O&M) expenses constitute the largest fraction of the total operating cost. Some of the O&M costs are related maintenance of sensors which can fail due to exposure to harsh environment in a reactor. The O&M costs of Advanced Reactor (AR)’s are expected to constitute a significant fraction of the total cost as well, because of high temperature and radiation level in AR are likely to cause material fatigue and premature failure of sensors and components. The O&M costs in AR’s could be reduced through integration of advanced informatics of performance-related sensors into a digital twin designed for reactor monitoring. For example, machine learning (ML) could be employed for real-time validation and correction of performance-related sensors, and reducing the number of performance-related physical sensor units through virtual sensing. As part of the effort, we investigate real-time validation of thermal hydraulic sensors through one-step ahead forecasting of sensor values using long short-term memory (LSTM) recurrent neural networks (RNN). The sensors are installed in a flow loop containing a thermal mixing tee, which is a common experimental model to study thermal fatigue in a thermal hydraulic loop. In addition, nonlinear transients generated in a thermal mixing tee constitute a good challenge data set for training and validation of ML algorithms. Sensors in this study include thermocouples, flow meters, and optical fibers for distributed temperature sensing. In one experiment, measurement data sets were obtained for a loop was filled with water, and in another experiment, measurements were performed on a loop filled with liquid metal Galinstan. We have also conducted preliminary investigation of one-step ahead prediction of fiber optics-based distributed temperature sensing with LSTM networks. In predicting fiber-based temperature measurements, we treated each gauge pitch of the fiber as an independent sensor. Accuracy of one-step ahead forecasting was estimated by calculating root mean square error (RMSE) for the test segment of time series of each sensor. RMSE’s for temperature sensors in water loop were, for the most part, lower than for the same sensors in Galinstan loop. The RMSE’s for flow meters were similar for both loops. The RMSE’s for distributed temperature measured with the fiber optic sensor were similar to those of the point sensors. Results of this study demonstrated the capability of LSTM one-step ahead forecasting with RMSE comparable to uncertainty in sensor measurements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Improved Time-Stepping Methods in Global to Regional Ocean Modeling (Annual Status Report 2020)

Time stepping algorithms are an important part of ocean models, and strongly influence both the accuracy of solution and performance. There have been a number of projects investigating various improvements for ocean time-stepping schemes in the Model for Prediction Across Scales-Ocean (MPAS-Ocean), a component of the DOE Energy Exascale Earth System Model. Ocean dynamics include fast surface gravity waves, which are two-dimensional, and slower internal waves, which are three-dimensional, so ocean models use a split time-stepping scheme that separates these barotropic and baroclinic modes for efficiency. MPAS-Ocean runs on variable-resolution horizontal meshes, and must scale to tens of thousands of cores and millions of horizontal gridcells. Ocean models require time stepping algorithms that are customized to these needs, and which are tuned for performance on various resolutions and architectures.

58 GEOSCIENCES↗
DOE OSTI2022

Improved Time-Stepping Methods in Global to Regional Ocean Modeling (Annual Status Report)

Time stepping algorithms are an important part of ocean models, and strongly influence both the accuracy of solution and performance. There have been a number of projects investigating various improvements for ocean time-stepping schemes in the Model for Prediction Across Scales-Ocean (MPAS-Ocean), a component of the DOE Energy Exascale Earth System Model. Ocean dynamics include fast surface gravity waves, which are two-dimensional, and slower internal waves, which are three-dimensional, so ocean models use a split time-stepping scheme that separates these barotropic and baroclinic modes for efficiency. MPAS-Ocean runs on variable-resolution horizontal meshes, and must scale to tens of thousands of cores and millions of horizontal gridcells. Ocean models require time stepping algorithms that are customized to these needs, and which are tuned for performance on various resolutions and architectures.

58 GEOSCIENCES↗
DOE OSTI2025

On the Error Covariance Correction Step of an ESKF Attitude Update

The attitude states of an error-state Kalman filter (ESKF) behave differently than most other states in the system due to their multiplicative (rather than additive) nature. One way in which they differ is an error covariance correction step after an ESKF error reset, which is not required for, for example, position and velocity states. This covariance correction step is not intuitive, and it has only been recently derived for coordinate transform matrices. The author of this memo, however, found the provided derivation in [1] confusing due to a lack of clarity surrounding the invoked reference frames, and clarity is required as there are at least 4 different ways to parameterize small-angle attitude errors in an ESKF. Furthermore, while reproducing the work, the author of this memo found a more straightforward derivation that provides additional insight into the correction step. This memo offers a derivation of the attitude error covariance correction step of an ESKF, which pays specific attention to the coordinate reference frames.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Rearward-facing steps in laminar supersonic flows with and without suction.

It was found in the experimental study conducted that, for both suction and no-suction cases, an increase in the step height caused a sharp drop in the initial heating rates which then gradually recovered to less or near the attached-flow values. The height of the step controlled the heating rates at the step base. Mass suction from the separated area increased the local heating rates, the relative increase being most significant immediately behind the step. In general, however, the effect of mass suction on heat-transfer at all laminar flows was relatively weak.

Jakubowski, A. K.↗
NASA NTRS1973

Statistical Trajectory Estimation Program (STEP) implementation for BLDT post flight trajectory simulation

Tests were conducted to provide flight conditions for qualifying the Viking Decelerator System in a simulated Mars environment. A balloon launched decelerator test (BLDT) vehicle which has an external shape similar to the actual Mars Viking Lander Capsule was used so that the decelerator would be deployed in the wake of a blunt body. An effort was made to simulate the BLDT vehicle flights from the time they were dropped from the balloon, through decelerator deployment, until stable decelerator conditions were reached. The procedure used to simulate these flights using the Statistical Trajectory Estimation Program (STEP) is discussed. Using primarily ground-based position radar and vehicle onboard rate gyro and accelerometer data, the STEP produces a minimum variance solution of the vehicle trajectory and calculates vehicle attitude histories. Using film from cameras in the vehicle along with a computer program, attitude histories for portions of the flight before and after decelerator deployment were calculated independent of the STEP simulation. With the assumption that the vehicle motions derived from camera data are accurate, a comparison reveals that STEP was able to simulate vehicle motions for all flights both before and after decelerator deployment.

Shields, W. E.↗
NASA NTRS1983

Optimum parallel step-sector bearing lubricated with an incompressible fluid

The dimensionless parameters normally associated with a step sector thrust bearing are the film thickness ratio, the dimensionless step location, the number of sectors, the radius ratio, and the angular extent of the lubrication feed groove. The optimum number of sectors and the parallel step configuration for a step sector thrust bearing while considering load capacity or stiffness and assuming an incompressible fluid are presented.

Hamrock, B. J.↗
NASA NTRS1982

Formulation of an explicit-multiple-time-step time integration method for use in a global primitive equation grid model

With appropriate modifications, a recently proposed explicit-multiple-time-step scheme (EMTSS) is incorporated into the UCLA model. In this scheme, the linearized terms in the governing equations that generate the gravity waves are split into different vertical modes. Each mode is integrated with an optimal time step, and at periodic intervals these modes are recombined. The other terms are integrated with a time step dictated by the CFL condition for low-frequency waves. This large time step requires a special modification of the advective terms in the polar region to maintain stability. Test runs for 72 h show that EMTSS is a stable, efficient and accurate scheme.

Chao, W. C.↗
NASA NTRS1985

A new theory for multistep discretizations of stiff ordinary differential equations: Stability with large step sizes

A large set of variable coefficient linear systems of ordinary differential equations which possess two different time scales, a slow one and a fast one is considered. A small parameter epsilon characterizes the stiffness of these systems. A system of o.d.e.s. in this set is approximated by a general class of multistep discretizations which includes both one-leg and linear multistep methods. Sufficient conditions are determined under which each solution of a multistep method is uniformly bounded, with a bound which is independent of the stiffness of the system of o.d.e.s., when the step size resolves the slow time scale, but not the fast one. This property is called stability with large step sizes. The theory presented lets one compare properties of one-leg methods and linear multistep methods when they approximate variable coefficient systems of stiff o.d.e.s. In particular, it is shown that one-leg methods have better stability properties with large step sizes than their linear multistep counter parts. The theory also allows one to relate the concept of D-stability to the usual notions of stability and stability domains and to the propagation of errors for multistep methods which use large step sizes.

Majda, G.↗
NASA NTRS1985

Incompressible flow in stepped labyrinth seals

A steped labyrinth seal was experimentally investigated to determine the effects of pressure ratio, shaft speed, number of teeth, and tooth/step location upon the leakage through the seal for incompressible flow. The dependence of the flow coefficient upon the number of throttles and pressure ratio are similar to those for straight-through labyrinth seals. It can be noted that the axial location of the throttle with respect to the step had a special effect upon the flow coefficient. That is, the dependency of the flow coefficient upon rotation rate and the number of throttles changes with axial location. It was found that the minimum flow coefficient was obtained when the seal teeth were centered on the step surface. Axial pressure distribution measurements show that when the teeth are centered on the step, the pressure drop from cavity to cavity is almost uniform. It is speculated that the obtaining of this uniform pressure gradient is the cause for the enhanced performance of the stepped labyrinth seal when operated in that configuration.

Morrison, G. L.↗
NASA NTRS1986

Solution of elliptic partial differential equations by fast Poisson solvers using a local relaxation factor. 2: Two-step method

A two-step semidirect procedure is developed to accelerate the one-step procedure described in NASA TP-2529. For a set of constant coefficient model problems, the acceleration factor increases from 1 to 2 as the one-step procedure convergence rate decreases from + infinity to 0. It is also shown numerically that the two-step procedure can substantially accelerate the convergence of the numerical solution of many partial differential equations (PDE's) with variable coefficients.

Chang, S. C.↗
NASA NTRS1987

Three-step labyrinth seal for high-performance turbomachines

A three-step labyrinth seal with 12, 11, and 10 labyrinth teeth per step, respectively, was tested under static (nonrotating) conditions. The configuration represented the seal for a high-performance turbopump (e.g., the space shuttle main engine fuel pump). The test data included critical mass flux and pressure profiles over a wide range of fluid conditions at concentric, partially eccentric, and fully eccentric seal positions. The seal mass fluxes (leakage rates) were lower over the entire range of fluid conditions tested than those for data collected for similar straight and three-step cylindrical seals, and this conformed somewhat to expectations. However, the pressure profiles for the eccentric positions indicated little, if any, direct stiffness for this configuration in contrast to significant direct stiffness reported for the straight and three-step cylindrical seals over the range of test conditions. Seal dynamics depend on geometric configuration, inlet and exit parameters, fluid phase, and rotation. The method of corresponding states was applied to the mass flux data, which were found to have a pressure dependency for helium.

Hendricks, Robert C.↗
NASA NTRS1987

Three-step cylindrical seal for high-performance turbomachines

A three-step cylindrical seal configuration representing the seal for a high performance turbopump (e.g., the space shuttle main engine fuel pump) was tested under static (nonrotating) conditions. The test data included critical mass flux and pressure profiles over a wide range of inlet temperatures and pressures for fluid nitrogen and fluid hydrogen with the seal in concentric and fully eccentric positions. The critical mass flux (leakage rate) was 70% that of an equivalent straight cylindrical seal with a correspondingly higher pressure drop based on the same flow areas of 0.3569 sq cm but 85% that of the straight seal based on the third-step flow area of 0.3044 sq cm. The mass flow rates for the three step cylindrical seal in the fully eccentric and concentric positions were essentially the same, and the trends in flow coefficient followed those of a simple axisymmetric inlet configuration. However, for inlet stagnation temperatures less than the thermodynamic critical temperature the pressure profiles exhibited a flat region throughout the third step of the seal, with the pressure magnitude dependent on the inlet stagnation temperature. Such profiles represent an extreme positive direct stiffness. These conditions engendered a crossover in the pressure profile upstream of the postulated choke that resulted in a local negative stiffness. Flat and crossover profiles resulting from choking within the seal are practically unknown to the seal designer. However, they are of critical importance to turbomachine stability and must be integrated into any dynamic analysis of a seal of this configuration. In addition, choking is highly dependent on geometry, inlet-to-backpressure ratio, and inlet temperature and can occur within the seal even though the backpressure is above the critical pressure.

Hendricks, Robert C.↗
NASA NTRS1989

Speckle interferometry using fiber optic phase stepping

A system employing closed-loop phase-stepping is used to measure the out-of-plane deformation of a diffusely reflecting object. Optical fibers are used to provide reference and object beam illumination for a standard two-beam speckle interferometer, providing set-up flexibility and ease of alignment. Piezoelectric fiber-stretchers and a phase-measurement/servo system are used to provide highly accurate phase steps. Intensity data is captured with a charge-injection-device camera, and is converted into a phase map using a desktop computer. The closed-loop phase-stepping system provides 90 deg phase steps which are accurate to 0.02 deg, greatly improving this system relative to open-loop interferometers. The system is demonstrated on a speckle interferometer, measuring the rigid-body translation of a diffusely reflecting object with an accuracy + or - 10 deg, or roughly + or - 15 nanometers. This accuracy is achieved without the use of a pneumatically mounted optics table.

Mercer, Carolyn R.↗