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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Phenomenological Constitutive Modeling of High-Temperature Flow Behavior Incorporating Individual and Coupled Effects of Processing Parameters in Super-austenitic Stainless Steel

A novel constitutive model has been developed for predicting flow responses of super-austenitic stainless steel over a wide range of strains (0.05-0.6), temperatures (1173-1423 K) and strain rates (0.001-1 s{sup −1}). Further, the predictability of this new model has been compared with the existing Johnson–Cook (JC) and modified Zerilli–Armstrong (M-ZA) model. The JC model is not befitted for flow prediction as it is found to be exhibiting very high (~ 36%) average absolute error (δ) and low (~ 0.92) correlation coefficient (R). On the contrary, the M-ZA model has demonstrated relatively lower δ (~ 13%) and higher R (~ 0.96) for flow prediction. The incorporation of couplings of processing parameters in M-ZA model has led to exhibit better prediction than JC model. However, the flow analyses of the studied alloy have revealed the additional synergistic influences of strain and strain rate as well as strain, temperature, and strain rate apart from those considered in M-ZA model. Hence, the new phenomenological model has been formulated incorporating all the individual and synergistic effects of processing parameters and a ‘strain-shifting’ parameter. The proposed model predicted the flow behavior of the alloy with much better correlation and generalization than M-ZA model as substantiated by its lower δ (~ 7.9%) and higher R (~ 0.99) of prediction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Mn on eutectic phase equilibria in Al-rich Al-Ce-Ni alloys

Microstructural analysis of additively manufactured (AM) Al-Ce-Ni-Mn alloys has identified phases not predicted from existing ternary liquidus projections in the Al-Ce-Ni system. Because the rapid cooling rate of AM is orders of magnitude above that of traditional casting, it is unclear if these additional phases arose from the non-equilibrium processing conditions of AM, a drastic shift in phase stability in the system due to the addition of 1 wt% Mn, or some combination of these two influences. The phases and microstructure of cast samples of Al-Ce-Ni and Al-Ce-Ni-Mn alloys were characterized for several annealing conditions which revealed the equilibrium phases at different temperatures. Phase analysis confirmed that minute levels of Mn substituted for Ni in the system drastically shifts the liquidus projection in the Al-rich corner of the ternary phase diagram such that the eutectic Al 3 Ni phase is suppressed in favor of the Al 23 Ni 6 (Ce,Mn) 4 phase. Further addition of Mn promotes the formation of Al 20 Mn 2 Ce and Al 10 Mn 2 Ce phases. The phase analysis data was then used to improve the CALPHAD modeling of the liquidus projection and isothermal sections for the Al-rich Al-Ce-Ni-Mn quaternary system. Thermodynamic modeling and experimental analysis on phases in the AM sample of Al-Ce-Ni with Mn confirmed that the phases present are consistent with Mn-containing Al-Ce-Ni cast samples. Here, this investigation demonstrates the potential for using secondary alloying elements to drastically alter phase stability and microstructure in alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Manganese in drinking-water reservoirs: a multi-disciplinary review of current issues, biogeochemical controls, and oxygenation-based management

Decreased water quality and increased treatment costs due to excess manganese (Mn) in drinking-water supplies are critical issues globally. To combat on-going and emerging taste and odour issues with Mn and other contaminants (e.g., algal toxins), many utilities are using engineered oxygenation or aeration (EOA) systems to improve water quality in lakes and reservoirs. Resultant shifts in key biogeochemical and physical processes are still poorly understood, often leading to inefficiently managed systems. Paired with knowledge gaps regarding environmental drivers of Mn and the complexity of Mn redox kinetics, Mn problems persist. This review presents the state of current research in areas critical to optimisation of EOA mitigation of Mn, with focus on i) Mn biogeochemical cycling within drinking-water reservoirs; ii) influences of local catchment geology, hydrology, and land use on Mn dynamics; and iii) Mn management using different EOA approaches. The importance of considering the combined implications of these factors for successful Mn management in reservoirs is highlighted by an evaluation of relevant field-based studies; a wide range in EOA performance is observed, from a 97 % decrease in soluble Mn up to a ∼400 % increase in total Mn. Despite the breadth of studies that consider Mn in water-supply systems, there are still several areas of research which warrant further investigation, including: the influence of natural sources and anthropogenic activities on Mn within a given catchment, Mn speciation and transport in stratified and destratified lakes and reservoirs, and optimal site-specific EOA strategies for Mn mitigation.

Aeration↗
DOE OSTI2021

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Robust increase in South Asian monsoon rainfall under warming driven by extratropical clouds and ocean

The responses of South Asian Monsoon (SAM) circulation under global warming are known to be highly uncertain, leading to the wide spread of SAM rainfall projections among models. Here, we show that the uncertain SAM circulation in Coupled Model Intercomparison Project Phase 6 models consists of two robust components that partly offset each other: a weakening component linked to a global thermodynamic constraint and a northward shift component understood through a regional 2D energetic perspective. We further attribute the robust northward shift of SAM circulation to positive cloud feedback over the Eurasia Continent and heat uptake in the Southern Ocean. A set of climate model simulations supports the finding that SAM rainfall increase is primarily due to the northward shift of circulation driven by extratropical processes. This energetic perspective opens new avenues for predicting monsoon rainfall by connecting circulation changes to radiative forcing, feedbacks, and ocean heat uptake.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Life cycle energy use and greenhouse gas emissions of ammonia production from renewable resources and industrial by-products

Conventionally, ammonia is produced from natural gas via steam methane reforming (SMR), water-gas shift reaction, and the Haber–Bosch process. The process uses fossil natural gas, which leads to 2.6 metric tons of life cycle greenhouse gas (GHG) emissions per metric ton of ammonia produced. With ammonia being the second most produced chemical in the world, its production accounts for approximately 2% of worldwide fossil energy use and generates over 420 million tons of CO 2 annually. To reduce its carbon intensity, ammonia synthesis relying on renewable energy or utilizing by-products from industrial processes is of interest. In this work, we conduct a life cycle analysis of conventional and alternative ammonia production pathways by tracking energy use and emissions in all conversion stages, from the primary material and energy resources to the ammonia plant gates. Of all the alternative pathways, obtaining N 2 from cryogenic distillation and H 2 from low-temperature electrolysis using renewable electricity has the lowest cradle-to-plant-gate GHG emissions, representing a 91% decrease from the conventional SMR pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Impact of in situ nuclear networks and atomic opacities on neutron star merger ejecta dynamics, nucleosynthesis, and kilonovae

Context. Binary neutron star merger (BNSM) ejecta are key sites of rapid neutron capture (r-process) nucleosynthesis and they produce kilonovae powered by the radioactive decay of freshly synthesized nuclei. Modeling their evolution requires multi-physics simulations involving hydrodynamics, nuclear reactions, and radiative processes. The impact of nuclear burning and atomic opacity is poorly understood and often treated with simplified prescriptions. Aims. We systematically investigate different treatments of nuclear heating, particle thermalization, and atomic opacities in radiation-hydrodynamics simulations of BNSM ejecta and kilonova light curves. Methods. Ejecta profiles from long-term numerical-relativity simulations of asymmetric neutron star binaries with a massive neutron star remnant were evolved to ∼30 days using a 2D ray-by-ray approach. We compared simplified heating-rate and thermalization prescriptions with in situ Nuclear reaction Network (NN) calculations that track nuclear energy deposition and include a composition-dependent thermalization scheme. We also contrasted various gray opacity models with a frequency-dependent treatment based on atomic calculations. Results. Coupling NN and hydrodynamics significantly affects nucleosynthesis and kilonova emission. Assuming homologous expansion alters abundance evolution and produces a narrower, less populated second r-process peak and a third peak shifted to higher mass numbers. The back-reaction of nuclear heating affects the temperature evolution enough to delay and redden the early (t∼ hours) kilonova peaks. A constant thermalization efficiency underestimates and reddens the early emission while overestimating the late-time luminosity compared to the composition-dependent treatment. Analytical opacity prescriptions yield a more extended, colder photosphere, resulting in dimmer, redder kilonovae at early times (t≲ hour), while the delayed recession of the photosphere prolongs the red emission at t ≳ 5 days. Conclusions. Coupling hydrodynamics to an in situ NN is crucial for reliable nucleosynthesis and kilonova predictions. Resolving the first several hundred milliseconds of the hydrodynamics is essential for robust nucleosynthesis calculations. Composition-dependent thermalization and frequency-dependent, atomic-physics-based opacities are needed to accurately capture the temperature evolution of the ejecta and the brightness and color evolution of the kilonova. Calibrated analytic nuclear-power fits with simplified thermalization and opacity prescriptions can still reproduce the density and temperature evolution of the ejecta.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Grain growth and structural relaxation of nanocrystalline Bi₂Te₃

Recovery and grain growth behavior is investigated systematically for the nanocrystalline thermoelectric compound bismuth telluride, synthesized by mechanical alloying. During annealing treatments at elevated temperatures, structural evolution is tracked using x-ray diffraction, electron microscopy and calorimetry. Below a homologous temperature of about 0.6T{sub m}, grain growth occurs slowly with an activation energy of 89 kJ/mol. However above this temperature grain growth becomes more rampant with an activation energy of 242 kJ/mol. The transition is attributed to a shift from a relaxation or recovery process that includes some reordering of the grain boundary structure, to a more conventional diffusionally-limited grain growth process. By extrapolating the measured grain growth and microstrain evolution kinetics, a thermal budget map is constructed, permitting recommendations for improving the thermoelectric properties of nanocrystalline materials processed via a powder route.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Long-term stability assessment of AlGaN/GaN field effect transistors modified with peptides: Device characteristics vs. surface properties

AlGaN/GaN Field Effect Transistors (FETs) are promising biosensing devices. Functionalization of these devices is explored in this study using an in situ approach with phosphoric acid etchant and a phosphonic acid derivative. Devices are terminated on peptides and soaked in water for up to 168 hrs to examine FETs for both device responses and surface chemistry changes. Measurements demonstrated threshold voltage shifting after the functionalization and soaking processes, but demonstrated stable FET behavior throughout. X-ray photoelectron spectroscopy and atomic force microscopy confirmed peptides attachment to device surfaces before and after water soaking. Results of this work point to the stability of peptide coated functionalized AlGaN/GaN devices in solution and support further research of these devices as disposable, long term, in situ biosensors.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Dynamic phasing of multichannel cw laser radiation by means of a stochastic gradient algorithm

The phasing of a multichannel laser beam by means of an iterative stochastic parallel gradient (SPG) algorithm has been numerically and experimentally investigated. The operation of the SPG algorithm is simulated, the acceptable range of amplitudes of probe phase shifts is found, and the algorithm parameters at which the desired Strehl number can be obtained with a minimum number of iterations are determined. An experimental bench with phase modulators based on lithium niobate, which are controlled by a multichannel electronic unit with a real-time microcontroller, has been designed. Phasing of 16 cw laser beams at a system response bandwidth of 3.7 kHz and phase thermal distortions in a frequency band of about 10 Hz is experimentally demonstrated. The experimental data are in complete agreement with the calculation results. (control of laser radiation parameters)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Landmark-embedded Gaussian process with applications for functional data modeling

In practice, we often need to infer the value of a target variable from functional observation data. A challenge in this task is that the relationship between the functional data and the target variable is very complex: the target variable not only influences the shape but also the location of the functional data. In addition, due to the uncertainties in the environment, the relationship is probabilistic, that is, for a given fixed target variable value, we still see variations in the shape and location of the functional data. To address this challenge, we present a landmark-embedded Gaussian process model that describes the relationship between the functional data and the target variable. A unique feature of the model is that landmark information is embedded in the Gaussian process model so that both the shape and location information of the functional data are considered simultaneously in a unified manner. Gibbs-Metropolis-Hasting algorithm is used for model parameters estimation and target variable inference. The performance of the proposed framework is evaluated by extensive numerical studies and a case study of nano-sensor calibration.

42 ENGINEERING↗
DOE OSTI2012

A SECOND-ORDER BIAS MODEL FOR THE LOGARITHMIC HALO MASS DENSITY

We present an analytic model for the local bias of dark matter halos in a {Lambda}CDM universe. The model uses the halo mass density instead of the halo number density and is searched for various halo mass cuts, smoothing lengths, and redshift epochs. We find that, when the logarithmic density is used, the second-order polynomial can fit the numerical relation between the halo mass distribution and the underlying matter distribution extremely well. In this model, the logarithm of the dark matter density is expanded in terms of log halo mass density to the second order. The model remains excellent for all halo mass cuts (from M{sub cut} = 3 Multiplication-Sign 10{sup 11} to 3 Multiplication-Sign 10{sup 12} h{sup -1} M{sub Sun }), smoothing scales (from R = 5 h{sup -1} Mpc to 50 h{sup -1} Mpc), and redshift ranges (from z = 0 to 1.0) considered in this study. The stochastic term in the relation is found to be not entirely random, but a part of the term can be determined by the magnitude of the shear tensor.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

STANDARDIZING TYPE Ia SUPERNOVA ABSOLUTE MAGNITUDES USING GAUSSIAN PROCESS DATA REGRESSION

We present a novel class of models for Type Ia supernova time-evolving spectral energy distributions (SEDs) and absolute magnitudes: they are each modeled as stochastic functions described by Gaussian processes. The values of the SED and absolute magnitudes are defined through well-defined regression prescriptions, so that data directly inform the models. As a proof of concept, we implement a model for synthetic photometry built from the spectrophotometric time series from the Nearby Supernova Factory. Absolute magnitudes at peak B brightness are calibrated to 0.13 mag in the g band and to as low as 0.09 mag in the z = 0.25 blueshifted i band, where the dispersion includes contributions from measurement uncertainties and peculiar velocities. The methodology can be applied to spectrophotometric time series of supernovae that span a range of redshifts to simultaneously standardize supernovae together with fitting cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

FIP BIAS EVOLUTION IN A DECAYING ACTIVE REGION

Solar coronal plasma composition is typically characterized by first ionization potential (FIP) bias. Using spectra obtained by Hinode’s EUV Imaging Spectrometer instrument, we present a series of large-scale, spatially resolved composition maps of active region (AR)11389. The composition maps show how FIP bias evolves within the decaying AR during the period 2012 January 4–6. Globally, FIP bias decreases throughout the AR. We analyzed areas of significant plasma composition changes within the decaying AR and found that small-scale evolution in the photospheric magnetic field is closely linked to the FIP bias evolution observed in the corona. During the AR’s decay phase, small bipoles emerging within supergranular cells reconnect with the pre-existing AR field, creating a pathway along which photospheric and coronal plasmas can mix. The mixing timescales are shorter than those of plasma enrichment processes. Eruptive activity also results in shifting the FIP bias closer to photospheric in the affected areas. Finally, the FIP bias still remains dominantly coronal only in a part of the AR’s high-flux density core. We conclude that in the decay phase of an AR’s lifetime, the FIP bias is becoming increasingly modulated by episodes of small-scale flux emergence, i.e., decreasing the AR’s overall FIP bias. Our results show that magnetic field evolution plays an important role in compositional changes during AR development, revealing a more complex relationship than expected from previous well-known Skylab results showing that FIP bias increases almost linearly with age in young ARs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

On the reach of perturbative methods for dark matter density fields

We study the mapping from Lagrangian to Eulerian space in the context of the Effective Field Theory (EFT) of Large Scale Structure. We compute Lagrangian displacements with Lagrangian Perturbation Theory (LPT) and perform the full non-perturbative transformation from displacement to density. When expanded up to a given order, this transformation reproduces the standard Eulerian Perturbation Theory (SPT) at the same order. However, the full transformation from displacement to density also includes higher order terms. These terms explicitly resum long wavelength motions, thus making the resulting density field better correlated with the true non-linear density field. As a result, the regime of validity of this approach is expected to extend that of the Eulerian EFT, and match that of the IR-resummed Eulerian EFT. This approach thus effectively enables a test of the IR-resummed EFT at the field level. We estimate the size of stochastic, non-perturbative contributions to the matter density power spectrum. We find that in our highest order calculation, at redshift z = 0 the power spectrum of the density field is reproduced with an accuracy of 1% (10%) up to k = 0.25 hMpc{sup −1} (k = 0.46 hMpc{sup −1}). We believe that the dominant source of the remaining error is the stochastic contribution. Unfortunately, on these scales the stochastic term does not yet scale as k{sup 4} as it does in the very low k regime. Thus, modeling this contribution might be challenging.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Evaluating the Potential of Cray Gemini Interconnect for PGAS Communication Runtime Systems

The Cray Gemini Interconnect has been recently introduced as the next generation network for building scalable multi-petascale supercomputers. The Cray XE6 systems, which use the Gemini Interconnect are becoming available with Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) Models such as as Global Arrays, Unified Parallel C, Co-Array Fortran and Cascade High Performance Language. These PGAS models use one-sided communication runtime systems such as MPI-Remote Memory Access, Aggregate Remote Memory Copy Interface and proprietary communication runtime systems. The primary objective of our work is to study the potential of Cray Gemini Interconnect by designing application specific micro-benchmarks using the DMAPP userspace library provided by the Gemini Interconnect. To meet this objective, we design micro-benchmarks to study the performance of simple communication primitives and application specific micro-benchmarks to understand the behavior of Gemini Interconnect at scale. In our experiments, the Gemini Interconnect can achieve a peak bandwidth of 6911 MB/s and a latency of 1us for get communication primitive. Scalability tests for atomic memory operations and shift communication operation up to 65536 processes shows the efficacy of the Gemini Interconnect.

Vishnu, Abhinav↗
DOE OSTI2025

Deep Neural Network Assisted Distributed Strain and Temperature Fiber Sensor System for Natural Gas Pipeline Monitoring

Natural gas pipeline integrity monitoring is crucial to detect potential leaks, find structural issues, and prevent environmental damage. This article presents a system of natural gas pipeline monitoring that uses a specialized double Brillouin peak sensing fiber along with the Brillouin optical time domain analysis (BOTDAs) technique. The calibrated sensing fiber coefficients for strain and temperature are 41.8 kHz/ με and 0.9 MHz/°C for peak 1; and 47.2 kHz/ με , and 1.11 MHz/°C for peak 2, respectively. Initially, lab tests were performed by installing a short section of double Brillouin peak fiber (DBPF) on a 1-in steel pipe under pressure up to 1000 per square inch (psi) at elevated temperatures. Simultaneous distributed measurements of temperature and pressure-induced hoop strain were successfully measured. Considering the long processing speed to extract Brillouin frequency shift (BFS), we employ a novel probabilistic deep neural network (PDNN) framework for rapid BFS prediction. Additionally, using the Finite Element Method, the effects of the pipeline pressure on hoop strain were modeled and compared to the experimental hoop strain under the same set of pipeline conditions. Finally, an actual 4-in outer diameter steel natural gas pipeline was used for pilot-scale tests, where hoop strain was measured at various pressure levels. Leaks were simulated to demonstrate accurate pipeline integrity monitoring. At an internal pipe pressure of 1000 psi, hoop strain of approximately 300 με was observed, and the sensitivity was calculated as 0.28 με /psi. The results of this pilot-scale study demonstrated that the system is capable of performing distributed monitoring sufficient to detect pipeline pressure and the presence of leaks to ensure the safe operation of gas pipelines in the field.

03 NATURAL GAS↗
DOE OSTI2016

SU-F-T-684: Analysis of Cherenkov Excitation in Tissue and the Feasibility of Cherenkov Excited Photodynamic Therapy

Purpose: The irradiation of photodynamic agents with radiotherapy beams has been demonstrated to enhance tumor killing in various studies, and one proposed mechanism is the optical fluence of Cherenkov emission activating the photosensitizer. This mechanism is explored in Monte Carlo simulations of fluence as well as laboratory measurements of fluence and radical oxygen species. Methods: Simulations were completed using GAMOS/GEANT4 with a 6 MV photon beam in tissue. The effects of blood vessel diameter, blood oxygen saturation, and beam size were examined, recording spectral fluence. Experiments were carried out in solutions of photosensitizer and phantoms. Results: Cherenkov produced by a 100×100um{sup 2} 6 MV beam resulted in fluence of less than 1 nJ/cm{sup 2}/Gy per 1 nm wavelength. At this microscopic level, differences in absorption of blood and water in the tissue affected the fluence spectrum, but variation in blood oxygenation had little effect. Light in tissue resulting from larger (10mm ×10mm) 6 MV beams had greater fluence due to light transport and elastic scattering of optical photons, but this transport process also resulted in higher absorption shifts. Therefore, the spectrum produced by a microscopic beam was weighted more heavily in UV/blue wavelengths than the spectrum at the macroscopic level. At the macroscopic level, the total fluence available for absorption by Verteporfin (BPD) in tissue approached uJ/cm{sup 2} for a high radiation dose, indicating that photodynamic activation seems unlikely. Tissue phantom confirmation of these light levels supported this observation, and photosensitization measurements with a radical oxygen species reporter are ongoing. Conclusion: Simulations demonstrated that fluence produced by Cherenkov in tissue by 6 MV photon beams at typical radiotherapy doses appears insufficient to activate photosensitizers to the level required for threshold effects, yet this disagrees with published biological experiments. Experimental validation in tissue phantoms and cell studies are ongoing to clarify this discrepancy. Funding from NIH grant R01CA109558.

60 APPLIED LIFE SCIENCES↗