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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Savannah River Site H-Canyon Advancing Technologies for Remote Inspections - 20345

In 2017, the DOE Environmental Management Office of Technology Development (DOE-EM TD) sponsored the H-Canyon Advanced Technology Demonstration (ATD) to demonstrate to DOE facilities the value of using new commercial-off-the-shelf (COTS) and near-ready technologies to solve difficult problems and enhance worker safety. The DOE Savannah River Site (SRS) H-Canyon Air Exhaust Tunnel (HCAEX) inspection task was identified as representative of the hazardous, human denied environments which could benefit from advanced technologies. The HCAEX underground concrete tunnel is visually inspected biannually using a camera mounted on a remotely operated vehicle (ROV) designed and built by SRNL. While tunnel images have provided valuable visual information, it is desirable to have a higher order of understanding of the environment to support a more thorough structural integrity (SI) analysis and for long term planning purposes. As part of the ATD, the Concrete Integrated Product Team (CIPT) was formed to identify and evaluate available sensors and methods mature enough to remotely obtain tunnel concrete characterization data of high value and with a high probability of success. The team included SMEs and H-Canyon stakeholders in the field of concrete, nondestructive examination (NDE), structural integrity, sensors and remote systems from SRNL, SRNS, LANL, DOE-SR and the Army Corps of Engineering. The CIPT completed an in-depth identification of customer concrete inspection needs and potential technology solutions. Sensors and methods were evaluated on performance, data usefulness, cost and the feasibility of a successful deployment given the unique tunnel access challenges and environment. Two technologies were identified as promising by the CIPT for near term demonstration and evaluation: Lidar (Light Detection and Ranging) 3-dimensional (3D) mapping and remote robotic deployment of NDE instrumentation. Laser spectroscopy to characterize tunnel surface chemical changes was also of interest, but presently cost prohibitive. This paper will include a discussion of the two efforts underway to evaluate and implement the CIPT recommendations. First, the status of the November 2019 deployment of Lidar at a single location into the tunnel is presented. This initial deployment provided the team a learning curve and lessons learned on the challenges of tunnel deployment to include remote operation and data collection, stabilization of the sensor in high air flow (∼30 mph), ability to achieve a tolerance accuracy of 0.25-inches, and the probability to identify change in tunnel dimensions over time. Secondly, a discussion on the development of the Robotic Arm Concrete Inspection Test Bed capable of deploying NDE instruments to examine custom concrete forms will be presented. Concrete forms simulating the rough concrete surfaces, strength, composition and potential structural defects that can be found at our DOE EM facilities have been designed and built for the test bed. Two state-of-the art concrete NDE instruments have been identified as having potential to work on rough concrete walls, they are being tested and characterized as to their ability to provide desired structural integrity data to include wall thickness and defect identification on the developed test beams. Lastly, lessons learned, and the path forward will be presented. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1998

PCEMCAN - Probabilistic Ceramic Matrix Composites Analyzer: User's Guide, Version 1.0

PCEMCAN (Probabalistic CEramic Matrix Composites ANalyzer) is an integrated computer code developed at NASA Lewis Research Center that simulates uncertainties associated with the constituent properties, manufacturing process, and geometric parameters of fiber reinforced ceramic matrix composites and quantifies their random thermomechanical behavior. The PCEMCAN code can perform the deterministic as well as probabilistic analyses to predict thermomechanical properties. This User's guide details the step-by-step procedure to create input file and update/modify the material properties database required to run PCEMCAN computer code. An overview of the geometric conventions, micromechanical unit cell, nonlinear constitutive relationship and probabilistic simulation methodology is also provided in the manual. Fast probability integration as well as Monte-Carlo simulation methods are available for the uncertainty simulation. Various options available in the code to simulate probabilistic material properties and quantify sensitivity of the primitive random variables have been described. The description of deterministic as well as probabilistic results have been described using demonstration problems. For detailed theoretical description of deterministic and probabilistic analyses, the user is referred to the companion documents "Computational Simulation of Continuous Fiber-Reinforced Ceramic Matrix Composite Behavior," NASA TP-3602, 1996 and "Probabilistic Micromechanics and Macromechanics for Ceramic Matrix Composites", NASA TM 4766, June 1997.

Shah, Ashwin R.↗
DOE OSTI2024

Coverage, repulsion, and reactivity of hydrogen on High-Entropy alloys

Modeling hydrogen evolution reaction (HER) activity probability on IrPdPtRhRu(1 1 1) high-entropy alloys. Determining hydrogen coverages based on ligand effects and generalized hydrogen–hydrogen repulsion. The rate of H 2 formation is highly impacted by the level of hydrogen coverage on the catalyst surface. In search of optimal catalytic properties high-entropy alloys (HEA) are promising candidates that utilize the compositional space of multiple elements. Based on simulations of HEA model (1 1 1) surfaces with a range of hydrogen coverages, distributions of binding energies are used to construct a framework that approximates the probability that adsorbed hydrogen may lead to the formation of H 2 as a function of applied potential. By optimizing the alloy compositions for the highest activity probability at given potentials the best and most efficient catalyst candidates for HER can be identified. Treating hydrogen–hydrogen repulsion effects and binding energy separately, we find that the repulsion is larger for HEAs than for pure metals. Differing isotherm slopes in the mean adsorption and desorption energies demonstrate a possible hysteresis for hydrogen adsorption on HEAs.

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

Compositional Methods for Schrödinger's Equation with Application to Optimal Control

The evolution of the state of a quantum computer is governed by Schrödinger's equation. We introduce compositional methods, a way to increase the order of symmetric methods by replacing one timestep by multiple timesteps. We perform several numerical experiments, including a simulation of a two qubit CNOT gate, using compositional variants of Störmer-Verlet and the implicit midpoint rule. We observe that the compositional methods demonstrate greater computational efficiency than the base methods when the desired error tolerance is less than ~ 10 -4 to 10 -5 . We discuss the trade-offs of using each compositional method, as well as differences between using Störmer-Verlet or the implicit midpoint rule as the base integrator of the compositional methods.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2008

How Ionospheric Ions Populate the Magnetosphere during a Magnetic Storm

Ionospheric oxygen ions have been observed throughout the magnetosphere, from the plasma sheet to the ring current region. I t has been found that the O+ /H+ density ratio in the magnetosphere increases with geomagnetic activity and varies with storm phases. During the magnetic storm in late September to earIy October 2002, Cluster was orbiting in the plasma sheet and ring current regions. At prestorm time, Cluster observed high H+ density and low O+ density in the plasma sheet and lobes. During the storm main phase, 0+ density has increased by 10 times over the pre-storm level. Strong field-aligned beams of O+ were observed in the lobes. O+ fluxes were significantly reduced in the central plasma sheet during the storm recovery. However, 0+ was still evident on the boundaries of the plasma sheet and in the lobes. In order to interpret the Cluster observations and to understand how O+ ions populate the magnetosphere during a magnetic storm, we model the storm in early October 2002 using our global ion kinetic simulation (GIK). We use the LFN global simulation model to produce electric and magnetic fields in the outer magnetosphere, the Strangeway outflow scaling with Delcourt ion trajectories to include ionospheric outflows, and the Fok inner magnetospheric model for the plasmaspheric and ring current response to all particle populations. We find that the observed composition features are qualitatively reproduced by the simulations, with some quantitative differences that point to future improvements in the models.

Fok, Mei-Ching↗
NASA NTRS1998

Study of Interesting Solidification Phenomena on the Ground and in Space (MEPHISTO)

Real-time Seebeck voltage variations in a Sn-Bi melt during directional solidification in the MEPHISTO spaceflight experiment flown on the USMP-3 mission, can be correlated with well characterized thruster firings and an Orbiter Main System (OMS) burn. The Seebeck voltage measurement is related to the response of the instantaneous average melt composition at the melt-crystal interface. This allowed us to make a direct comparison of numerical simulations with the experimentally obtained Seebeck signals. Based on the results of preflight and real-time computations, several well-defined thruster firing events were programmed to occur at specific times during the experiment. In particular, we simulated the effects of the thruster firings on melt and crystal composition in a directionally solidifying Sn-Bi alloy. The relative accelerations produced by the firings were simulated by impulsive accelerations of the same magnitude, duration and orientation as the requested firings. A comparison of the simulation results with the Seebeck signal indicates that there is a good agreement between the two. This unique opportunity allows us, for the first time, to quantitatively characterize actual g-jitter effects on an actual crystal growth experiment and to properly calibrate our models of g-jitter effects on crystal growth.

Favier, J.-J.↗
NASA NTRS1999

Study of Interesting Solidification Phenomena on the Ground and in Space (MEPHISTO)

Real-time Seebeck voltage variations in a Sn-Bi melt during directional solidification in the MEPHISTO spaceflight experiment flown on the USMP-3 mission, have been correlated with well-characterized thruster firings and an Orbiter Main System (OMS) burn. The Seebeck voltage measurement is related to the response of the instantaneous average melt composition at the melt-crystal interface. This allowed us to make a direct comparison of numerical simulations with the experimentally obtained Seebeck signals. Based on the results of preflight and real-time computations, several well-defined thruster firing events were programmed to occur at specific times during the experiment. In particular, we simulated the effects of the thruster firings on melt and crystal composition in a directionally solidifying Sn-Bi alloy. The relative accelerations produced by the firings were simulated by impulsive accelerations of the same magnitude, duration and orientation as the requested firings. A comparison of the simulation results with the Seebeck signal indicates that there is a good agreement between the two. This unique opportunity allows us to make the first quantitative characterization of actual g-jitter effects on an actual crystal growth experiment and to calibrate our models of g-jitter effects on crystal growth.

Alexander, J. Iwan D.↗
DOE OSTI2018

Experimental and modeling study of calcium carbonate precipitation and its effects on the degradation of oil well cement during carbonated brine exposure

Decalcification of cement in solutions of carbonated brine is important to a host of engineering applications, especially in subsurface service environments where cementitious materials are frequently utilized as engineered barriers for wellbore seals, as well as shaft and drift seals and waste forms for nuclear waste disposal. Analysis of leaching simulations and experiments shows that, depending on solution compositions (dissolved CO{sub 2} concentration, pH, Ca ion concentration), calcite precipitation occurring during leaching of cement in contact with carbonated brine can have a significant impact on cement reactivity, in some instances leading to complete arrest of reactivity via calcium carbonate ''pore-clogging''. We present modeling and experimental results that examine the range of solution conditions that can lead to pore-clogging. Analysis of the results shows that distinct regimes of leaching behavior, based on pH and pCO2, can be used to form a framework to better understand the occurrence of pore-clogging.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Design of Multicomponent Peptide Fibrils with Ordered and Programmable Compositional Patterns

Advanced applications of biomacromolecular assemblies require a stringent degree of control over molecular arrangement, which is a challenge to current synthetic methods. Here we used a neighbor-controlled patterning strategy to build multicomponent peptide fibrils with an unprecedented capacity to manipulate local composition and peptide positions. Eight peptides were designed to have regulable nearest neighbors upon co-assembly, which, by simulation, afforded 412 different patterns within fibrils, with varied compositions and/or peptide positions. The fibrils with six prescribed patterns were experimentally constructed with high accuracy. The controlled patterning also applies to functionalities appended to the peptides, as exemplified by arranging carbohydrate ligands at nanoscale precision for protein recognition. Importantly, this study offers a route to molecular editing of inner structures of peptide assemblies, prefiguring the uniqueness and richness of patterning-based material design.

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

Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces

Here, we investigate the formation of extended defects during molecular-dynamics (MD) simulations of GaN and InGaN growth on (0001) and (11$\bar{2}$0) wurtzite-GaN surfaces. The simulated growths are conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN surface; we apply time-and-position-dependent boundary constraints that vary the ensemble treatments of the vapor-phase, the near-surface solid-phase, and the bulk-like regions of the growing layer. The simulations employ newly optimized Stillinger-Weber In-Ga-N-system potentials, wherein multiple binary and ternary structures are included in the underlying density-functional-theory training sets, allowing improved treatment of In-Ga-related atomic interactions. To examine the effect of growth conditions, we study a matrix of >30 different MD-growth simulations for a range of InxGa1-xN-alloy compositions (0 ≤ x ≤ 0.4) and homologous growth temperatures [0.50 ≤ T/T* m (x) ≤ 0.90], where T* m (x) is the simulated melting point. Growths conducted on polar (0001) GaN substrates exhibit the formation of various extended defects including stacking faults/polymorphism, associated domain boundaries, surface roughness, dislocations, and voids. In contrast, selected growths conducted on semi-polar (11$\bar{2}$0) GaN, where the wurtzite-phase stacking sequence is revealed at the surface, exhibit the formation of far fewer stacking faults. We discuss variations in the defect formation with the MD growth conditions, and we compare the resulting simulated films to existing experimental observations in InGaN/GaN. Finally, while the palette of defects observed by MD closely resembles those observed in the past experiments, further work is needed to achieve truly predictive large-scale simulations of InGaN/GaN crystal growth using MD methodologies.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1990

Bridgman crystal growth in low gravity - A scaling analysis

The results of an order-of-magnitude or scaling analysis are compared with those of numerical simulations of the effects of steady low gravity on compositional nonuniformity in crystals grown by the Bridgman-Stockbarger technique. In particular, the results are examined of numerical simulations of the effect of steady residual acceleration on the transport of solute in a gallium-doped germanium melt during directional solidification under low-gravity conditions. The results are interpreted in terms of the relevant dimensionless groups associated with the process, and scaling techniques are evaluated by comparing their predictions with the numerical results. It is demonstrated that, when convective transport is comparable with diffusive transport, some specific knowledge of the behavior of the system is required before scaling arguments can be used to make reasonable predictions.

Alexander, J. I. D.↗
NASA NTRS1993

Probabilistic sizing of laminates with uncertainties

A reliability based design methodology for laminate sizing and configuration for a special case of composite structures is described. The methodology combines probabilistic composite mechanics with probabilistic structural analysis. The uncertainties of constituent materials (fiber and matrix) to predict macroscopic behavior are simulated using probabilistic theory. Uncertainties in the degradation of composite material properties are included in this design methodology. A multi-factor interaction equation is used to evaluate load and environment dependent degradation of the composite material properties at the micromechanics level. The methodology is integrated into a computer code IPACS (Integrated Probabilistic Assessment of Composite Structures). Versatility of this design approach is demonstrated by performing a multi-level probabilistic analysis to size the laminates for design structural reliability of random type structures. The results show that laminate configurations can be selected to improve the structural reliability from three failures in 1000, to no failures in one million. Results also show that the laminates with the highest reliability are the least sensitive to the loading conditions.

Shah, A. R.↗
DOE OSTI2021

Numerical Simulations of Time-Resolved Photoluminescence in CdSexTe1-x/CdTe Solar Cells

We present initial time-resolved photoluminescence (TRPL) simulations in graded CdSexTe1-e thin-film solar cells to quantify the front-interface recombination velocity, S int,front . Our model includes several composition dependences: bandgap energy, absorption coefficient, electron affinity, and carrier lifetime. Cathodoluminescence spectrum imaging measurements on bevels provide an estimate of the bandgap and the CdSe x Te 1-x alloy composition through the absorber thickness. TRPL decays are simulated as a function of the laser power, S int,front , front-interface band offset, and bulk Shockley-Read-Hall lifetime. We find the impact of S intf,ront on the PL decay increases as the band offset shifts from a "spike" to a "cliff". Recombination rate analysis shows that back-interface recombination could potentially dictate the later part of the TRPL decay "t 2" in high-lifetime CdSe x Te 1-x cells. We briefly discuss ongoing work to determine TRPL measurement conditions that maximize sensitivity to S itnt,front.

CdTe solar cells↗
DOE OSTI2014

Theoretical calculation of the melting curve of Cu-Zr binary alloys

Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. This theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu 51 Zr 14 (β), CuZr(B 2 ), CuZr 2 (C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition and temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Furthermore, theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Measuring the depth profiles of strain/composition in AlGaN-graded layer by high-resolution x-ray diffraction

Here, we demonstrate X-ray fitting through kinematical simulations of the intensity profiles of symmetric reflections for epitaxial compositionally graded layers of AlGaN grown by molecular beam epitaxy pseudomorphically on [0001]-oriented GaN substrates. These detailed simulations depict obvious differences between changes in thickness, maximum concentration, and concentration profile of the graded layers. Through comparison of these simulations with as-grown samples, we can reliably determine these parameters, most important of which are the profiles of the concentration and strain which determine much of the electrical properties of the film. In addition to learning about these parameters for the characterization of thin film properties, these fitting techniques create opportunities to calibrate growth rates and control composition profiles of AlGaN layers with a single growth rather than multiple growths as has been done traditionally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2013

Aqua-planet simulations of the formation of the South Atlantic convergence zone

The impact of Amazon Basin convection and cold fronts on the formation and maintenance of the South Atlantic convergence zone (SACZ) is studied using aqua-planet simulations with a general circulation model. In the model, a circular patch of warm sea-surface temperature (SST) is used to mimic the effect of the Amazon Basin on South American monsoon convection. The aqua-planet simulations were designed to study the effect of the strength and latitude of Amazon Basin convection on the formation of the SACZ. The simulations indicate that the strength of the SACZ increases as the Amazon convection intensifies and is moved away from the equator. Of the two controls studied here, the latitude of the Amazon convection exerts the strongest effect on the strength of the SACZ. An analysis of the synoptic-scale variability in the simulations shows the importance of frontal systems in the formation of the aqua-planet SACZ. Composite time series of frontal systems that occurred in the simulations show that a robust SACZ occurs when fronts penetrate into the subtropics and become stationary there as they cross eastward of the longitude of the Amazon Basin. Moisture convergence associated with these frontal systems produces rainfall not along the model SACZ region and along a large portion of the northern model Amazon Basin. Simulations in which the warm SST patch was too weak or too close to the equator did not produce frontal systems that extended into the tropics and became stationary, and did not form a SACZ. In the model, the SACZ forms as Amazon Basin convection strengthens and migrates far enough southward to allow frontal systems to penetrate into the tropics and stall over South America. This result is in agreement with observations that the SACZ tends to form after the onset of the monsoon season in the Amazon Basin.

South American Monsoon↗
DOE OSTI2016

Preparation of flower-like TiO{sub 2} sphere/reduced graphene oxide composites for photocatalytic degradation of organic pollutants

In this study, novel flower-like TiO{sub 2} sphere (FTS)/reduced graphene oxide (rGO) composites (FTS-G) were synthesized via a hydrothermal method. The photocatalytic performance of the FTS-G composites was evaluated through the photodegradation of rhodamine B (Rh B) and trichloroethylene (TCE) under simulated solar light irradiation. The rGO to FTS ratio in the composites significantly affected photocatalytic activity. The photocatalytic activities of FTS-Gs in the degradation of Rh B and TCE were superior to that of pure FTS. Of all the FTS-G composites tested, FTS-G with 1 wt% rGO (FTS-G-1) had the greatest photocatalytic activity, while FTS-G composites with rGO contents over 1 wt% had lower photocatalytic activities. Additionally, it is expected that the synthesis of FTS with a high specific surface area and well-developed pore structure and simultaneous conversion of GO to graphene-like rGO without the use of strong reducing agents could be a promising strategy to prepare other carbon-based flower-like TiO{sub 2} sphere composite photocatalysts. - Graphical abstract: Schematic illustration of high photocatalytic activity for FTS-G composites. Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗