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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Impacts of Environmental Nanoparticles on Chemical, Biological and Hydrological Processes in Terrestrial Ecosystems

This chapter provides insights on nanoparticle (NP) influence or control on the extent and timescales of single or coupled physical, chemical, biological and hydrological reactions and processes that occur in terrestrial ecosystems. Examples taken from the literature that show how terrestrial NPs may determine the fate of the aqueous and sorbed (adsorbed or precipitated) chemical species of nutrients and contaminants, are also included in this chapter. Specifically, in the first section, chapter objectives, term definitions and discussions on size-dependent properties, the origin and occurrence of NP in terrestrial ecosystems and NP toxicity, are included. In the second section, the topic of the binary interactions of NPs of different sizes, shapes, concentrations and ages with the soil solution chemical species is covered, focusing on NP formation, stability, aggregation, ability to serve as sorbents, or surface-mediated precipitation catalysts, or electron donors and acceptors. In the third section, aspects of the interactions in the ternary systems composed of environmental NP, nutrient/contaminant chemical species, and the soil/sediment matrix are discussed, focusing on the inhibitory and catalytic effects of environmental NP on nutrient/contaminant advective mobility and mass transfer, adsorption and desorption, dissolution and precipitation and redox reactions that occur in terrestrial ecosystems. These three review sections are followed by a short summary of future research needs and directions, the acknowledgements, the list of the references, and the figures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Quantification of uncertainties in thermoelectric properties of materials from a first-principles prediction method: An approach based on Gaussian process regression

We present the electron-phonon averaged via Gaussian process regression (EPA-GPR) method, in which the electron-phonon coupling matrix is represented as a function of two energies and is in turn modeled as a Gaussian process. The EPA-GPR method can be used as an efficient method to estimate thermoelectric properties of materials for fast-screening applications, comparable to the original electron-phonon averaged (EPA) method and the electron-phonon averaged via moving-least-squares (EPA-MLS) method. The EPA-GPR method does not require specification of any open parameter, unlike the other EPA-related methods, since all the hyperparameters in the model can be unambiguously estimated within the type II maximum likelihood (ML-II) approximation. Thus, the EPA-GPR method is a parameter-free estimation method. Additionally, the concept of Gaussian processes in the EPA-GPR method allows us to quantify the uncertainty in estimated properties of thermoelectric materials. One can randomly realize the electron-phonon coupling coefficients from the identified Gaussian process, and those realized samples can be further analyzed in the solution process of the semiclassical Boltzmann transport equation for charge carriers. The results of the semiclassical Boltzmann transport equation provide the statistical properties of the thermoelectric properties of interest. The means, standard deviations, histograms, and confidence intervals of the Seebeck coefficient, the electrical conductivity, and the power factor can be constructed and analyzed. Furthermore the proposed EPA-GPR method is applied to a p-type half-Heusler compound, i.e., HfCoSb, as a case example, the results of which clearly present the advantages of the method.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Identification of hot water end-use process of electric water heaters from energy measurements

This paper presents an algorithm for the identification of parameters for a stochastic hot water end-use process that drives a homogeneous population of thermostatically controlled electric water heaters (EWH). Usually, only metered interval consumption data (kWh) is collected and the hot water end-use process is unobservable to utility and aggregators. However, the availability of EWHs for demand response (DR) is closely coupled with the hot water end-use process. In this context, the hot water end-use process is modeled as a two-state Markov chain (Use / No use), which causes the thermostatic ON-OFF switching process to behave as a Markov renewal process (MRP). A set of first passage-time problems is developed to obtain the moments of the transition probability densities of the MRP. These problems are addressed by establishing a system of coupled partial differential equations characterizing the temperature evolution of the EWH population. A key quantity in the methodology for estimating the parameters is the total time an EWH is ON within a period of interest. It is referred to as the total busy time. Total busy time in this approach is a random variable for which analytical expressions of the moments are developed as a function of the metered window length. The latter expressions become the basis of a hot water demand model identification algorithm which is validated using agent-based simulations of EWHs.

42 ENGINEERING↗
DOE OSTI2012

Processing solubility enhancement and Nanoparticles dispersion enhanced Performance Materials through thermomagnetic processing

This research demonstrates that significantly enhanced materials microstructures and improved performance can be achieved by coupling two previously independent materials research concepts, namely, the thermo-magnetic processing (T-MP)1 and the electromagnetic acoustic transducer (EMAT)2 technologies. In prior, separate NHMFL research endeavors, ORNL researchers have demonstrated that: (1) thermo-magnetic processing (T-MP) can significantly enhance Ni solubility in Fe by up to 30%; and (2) using the electromagnetic acoustic transducer (EMAT) technology can significantly improve cast product homogeneity. Based on these earlier successful results, we proposed simultaneously coupling these two R&D approaches/eff ects (i.e., T-MP with EMAT), in order to simultaneously achieve: (1) enhanced elemental solid-solubility in Mg and in at least one Fe-based alloy; and (2) uniform dispersion of intentional additions of inert nanoparticles in Mg. Developing homogeneous dispersions of inert nanoparticles is and has been pursued as one of the holy grails for achieving unprecedented materials performance and highly desired mechanical properties, e.g., in creep and oxidation resistant alloys. Successfully coupling these two technologies would provide the ability to create uniquely controlled nano-scale microstructures that currently are unachievable by any other materials processing technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Leptonic scalars and collider signatures in a UV-complete model

We study the non-standard interactions of neutrinos with light leptonic scalars ( ϕ ) in a global ( B – L )-conserved ultraviolet (UV)-complete model. The model utilizes Type-II seesaw motivated neutrino interactions with an SU(2) L -triplet scalar, along with an additional singlet in the scalar sector. This UV-completion leads to an enriched spectrum and consequently new observable signatures. We examine the low-energy lepton flavor violation constraints, as well as the perturbativity and unitarity constraints on the model parameters. Then we lay out a search strategy for the unique signature of the model resulting from the leptonic scalars at the hadron colliders via the processes H ±± → W ± W ± ϕ and H ± → W ± ϕ for both small and large leptonic Yukawa coupling cases. We find that via these associated production processes at the HL-LHC, the prospects of doubly-charged scalar H ±± can reach up to 800 (500) GeV and 1.1 (0.8) TeV at the 2 σ (5 σ ) significance for small and large Yukawa couplings, respectively. A future 100 TeV hadron collider will further increase the mass reaches up to 3.8 (2.6) TeV and 4 (2.7) TeV, at the 2 σ (5 σ ) significance, respectively. We also demonstrate that the mass of ϕ can be determined at about 10% accuracy at the LHC for the large Yukawa coupling case even though it escapes as missing energy from the detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Process-based modeling of soil nitrous oxide emissions from United States corn fields under different management and climate scenarios coupled with evaluation using regional estimates

Direct emissions of soil nitrous oxide during a growing season (N 2 O gs ) can be quantified with process-based models considering interactions between management, climate, and soil moisture when key data are available. We used an adapted “parameterized CENTURY/DAYCENT-model” ( p CENTURY) calibrated with crop growth and soil organic matter decay coefficients at the county-level for the estimation of N 2 O gs in the United States Corn Belt. Model estimated N 2 O-emissions from corn-based biofuels scenarios considering crop rotation, fertilizer inputs, tillage, and weather were compared against meta-summary of field observations from 55 studies. Both model and meta-summary ranked N 2 O gs -emissions to be corn > wheat > soybean phase while model likely underestimated cover crop N 2 O gs -emissions. The N 2 O gs -emissions and the associated emission factors (EFs) were modeled and summarized to be greater after anhydrous ammonia than urea application and from conventional tilled than non-tilled fields. Modeled and observed N 2 O gs -emissions after organic and inorganic fertilizer amendment did not differ due to high variability associated with the treatments. However, the organic fertilizer associated EFs were greater according to meta-summary data because of N input rates. Regionalized weather scenarios indicate hotspots for N 2 O gs -emissions can occur where crop N uptake is limited during dry years and in eastern states also during normal or wet seasons. The p CENTURY-derived N 2 O gs EFs (0.91 ± 0.19%) for counties investigated were only slightly lower than literature (1.07 ± 0.57%) or Tier-1 (1%) values. Our preliminary evaluation of regional soil moisture estimates showed reasonable agreement between monthly soil moisture estimates and the North American Soil Moisture Dataset during the growing season, but overestimation of soil moisture in winter-spring can influence the estimates of annual N 2 O emissions so future work is needed to calibrate soil moisture-associated model parameters. Our work provided scenario-based estimates of climate and management impacts on soil N 2 O gs -emissions together with valuable spatial insights into EFs that will be improved by more accurate information of fertilizer inputs and more temporally refined model evaluation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

High-Performance Piezoelectric MEMS Manufacturing & Application on Micro Power Generators (CRADA Final Report)

This project aimed to develop and characterize a micro-fabrication technology for wafer-scale heterogeneous integration of bulk piezoelectric materials on silicon substrates that could enable manufacturing of high-performance micro transducers. Typical technical challenges for piezoelectric microfabrication technologies are high-temperature processing, non-uniform film quality, and low process repeatability, which will be addressed during this project. Progress was made on preliminary research towards development of a technology platform that will enable a new micro-fabrication process to provide the highest electromechanical coupling among any other thin/thick-film deposition methods available today. This work has tested and characterized samples that we hope will further our goal of refining and enabling existing micro transducers to achieve unprecedentedly high performance. This project focused solely on the characterization of the proposed microfabrication process technology, and it did not consist of design or manufacturing of new transducers, such as sensors, actuators or energy harvesters based on this fabrication process. Future work will be aimed at the research and development of process steps specifically to enable integration of on-chip electronics with piezoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Modeling Long-Term Changes in Climate, Ice Sheets and Sea Level: Using the Paleo Record to Understand Possibilities for the Future

During the project, we completed the development and testing of the infrastructure for coupled CESM-CISM paleo-simulations. Our development and testing efforts have focused on (1) CISM2, a parallel, scalable code with a suite of higher-order ice-flow solvers, (2) conservative, two-way coupling of CISM and CLM, (3) an efficient spinup method for coupled CESM-CISM simulations, and (4) inclusion of processes important for long, millennial-scale simulations (dynamic topography, orbital acceleration, asynchronous coupling to dynamic vegetation) and their evaluation (isotopes).

58 GEOSCIENCES↗
DOE OSTI2022

Multi-channel front-end ASIC for a 3D position-sensitive detector

Arrays of 3D position-sensitive detectors (3DPSD), operating at room temperature and using cadmium zinc telluride (CZT) and thallium bromide (TIBr) sensors, are suitable for gamma-ray spectrometry in many applications. One detector configuration, the 3D position-sensitive Virtual Frisch-Grid detector (VFG), is particularly advantageous for integrating into large area arrays. The signals generated inside each detector of the array are captured with the anode, cathode and four pads that enable the reconstruction of the position and energy of the ionizing interaction by measurements of amplitude and timing of the signals. For these applications, a low-noise front-end ASIC has been developed, capable of processing bipolar signals (needed because of AC-coupling of certain electrodes). The ASIC can be coupled to an ADC in order to form a compound “waveform digitizer” capable of post-processing the analog signals and determining amplitude and timing information. This paper describes a 32-channel front-end ASIC that is suitable for reading out a 3 × 3 or 4 × 4 element matrix in the VFG configuration. Each channel is composed of a low-noise charge amplifier with an adaptive continuous reset feedback circuit suitable for both positive and negative charge, a first order shaper and a single-to-differential converter output stage. Voltage and current references are all internally generated by 10-bit DACs and the chip is fully controllable with the I 2 C communication protocol. The readout channel response has been verified using the implemented injection circuit. Linear behavior up to ~75 ke ± with the gain of ~80 mV/fC, and up to ~200 ke ± with the gain of ~30 mV/fC was demonstrated. In conclusion, the first test result waveforms using a 137 Cs radioactive source on a 5 × 5 × 12 mm 3 TIBr crystal are reported.

47 OTHER INSTRUMENTATION↗
DOE OSTI2011

Stark interaction of identical particles with the vacuum electromagnetic field as quantum Poisson process suppressing collective spontaneous emission

The effective Hamiltonian describing resonant interaction of an ensemble of identical quantum particles with a photon-free vacuum electromagnetic field has been obtained with allowance for terms of second order in the coupling constant (the Stark interaction) by means of the perturbation theory on the basis of the unitary transformation of the system quantum state. It has been shown that in the Markov approximation the effective Hamiltonian terms of first order in the coupling constant are represented by the quantum Wiener process, whereas terms of second order are expressed by the quantum Poisson process. During the course of the investigation, it was established that the Stark interaction played a significant role in the ensemble dynamics, thus influencing the collective spontaneous decay of the ensemble of an appreciably high number of identical particles. Fundamental effects have been discovered, i.e., the excitation conservation in a sufficiently dense ensemble of identical particles and superradiance suppression in the collective decaying process of an excited ensemble with a determined number of particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Multiscale modeling and characterization for performance and safety of lithium-ion batteries

Lithium-ion batteries are highly complex electrochemical systems whose performance and safety are governed by coupled nonlinear electrochemical-electrical-thermal-mechanical processes over a range of spatiotemporal scales. Gaining an understanding of the role of these processes as well as development of predictive capabilities for design of better performing batteries requires synergy between theory, modeling, and simulation, and fundamental experimental work to support the models. This paper presents the overview of the work performed by the authors aligned with both experimental and computational efforts. In this paper, we describe a new, open source computational environment for battery simulations with an initial focus on lithium-ion systems but designed to support a variety of model types and formulations. This system has been used to create a three-dimensional cell and battery pack models that explicitly simulate all the battery components (current collectors, electrodes, and separator). The models are used to predict battery performance under normal operations and to study thermal and mechanical safety aspects under adverse conditions. This paper also provides an overview of the experimental techniques to obtain crucial validation data to benchmark the simulations at various scales for performance as well as abuse. We detail some initial validation using characterization experiments such as infrared and neutron imaging and micro-Raman mapping. In addition, we identify opportunities for future integration of theory, modeling, and experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Integrated modelling: Coupling of surface evolution and plasma-impurity transport

During the interaction of the scrape off layer (SOL) plasma with the first wall the evolution of both wall and plasma are tightly coupled: The erosion of the first wall leads to an impurity concentration in the plasma which affects the particle and power balance in the plasma. In turn the impurities, when leaving the plasma via transport, can form deposits and mixed materials, far away from their initial source location. These deposits can be eroded, allowing the impurities to stepwise migrate through the fusion device until they end up at a location where the plasma at the wall is cold enough and no further erosion occurs. To describe these processes an integrated model of surface evolution and plasma transport of impurities is needed. The WallDYN code achieves this required coupling of processes by parameterising the output of surface evolution- and plasma impurity-migration-codes by analytical models. For a given fixed background plasma it evolves the surface composition, derives impurity flux into and from the plasma and can from this derive the impurity densities in the plasma. This paper will show the importance of including this recycling of impurities at the wall in impurity migration modelling: The 13 CH 4 seeding experiment performed in the Wendelstein 7-X Stellerator is modelled using the recent extension of the WallDYN code to 3D plasma and wall geometries. A comparison with post mortem analysis of the 13 C deposition shows both qualitative and quantitative agreement with the WallDYN calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The terahertz dynamics of simplest fluids probed by inelastic X-ray scattering

More than two decades of inelastic X-ray scattering (IXS) studies on noble gases and alkali metals are reviewed to illustrate the advances they prompted in our understanding of the terahertz dynamics of simplest systems. The various literature results outline a remarkably coherent picture of common and distinctive behaviours of liquids and their crystalline counterparts. Furthermore, they draw a consistent and comprehensive picture of the evolution of collective modes at the crossover between the hydrodynamic and the single particle regime, their coupling with fast (sub-ps) relaxation processes and their gradual disappearance upon approaching microscopic scales. The gradual transition of the spectrum towards the single particle limit along with its coupling with collisional relaxations will be discussed in some detail. Lastly, less understood emerging topics will be discussed as the occurrence of polyamorphic crossovers, the onset of non-hydrodynamic modes and quantum effects on the spectrum, as well as recent IXS results challenging our vision of the supercritical phase as an intrinsically homogeneous thermodynamic domain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High Temperature Steam Electrolysis Process Model

The code models the operation of a high temperature steam electrolysis (HTSE) plant coupled with a nuclear power plant, and provides calculations of the process energy requirements; water feed stream flow rate requirements; process cooling requirements; process conditions such as temperature, pressure, and flow rate, throughout the process; product purity and flow rate, as well as data that can be used to determine the sizing, performance, and cost specifications of individual equipment components that comprise the system.

Wendt, DanielS (0000000344914296)↗
DOE OSTI2019

Colloidal semiconductor nanocrystals in energy transfer reactions

Excitonic energy transfer is a versatile mechanism by which colloidal semiconductor nanocrystals can interact with a variety of nanoscale species. While this process is analogous to dipole–dipole coupling in molecular systems, the corresponding energy transfer dynamics can deviate from that of molecular assemblies due to manifestations of bulk-like features in semiconductor colloids. In particular, weak exciton binding, small singlet–triplet exciton splitting, and the energy disorder across nanocrystal ensembles can all play distinctive roles in the ensuing energy conversion processes. To characterize the variety of energy transfer schemes involving nanocrystals, this feature article will discuss the latest research by both our group and other groups on the key scenarios under which nanocrystals can engage in energy transfer with other nanoparticles, organic fluorophores, and plasmonic nanostructures, highlighting potential technological benefits to be gained from such processes. We will also shed light on experimental strategies for probing the energy transfer in nanocrystal-based assemblies, with a particular emphasis on novel characterization techniques.

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

The Schwarz alternating method for transient solid dynamics

Abstract In our earlier work, we formulated the Schwarz alternating method as a means for concurrent multiscale coupling in finite deformation solid mechanics for quasi‐static problems. Herein, we advance this method for the study of transient dynamic multiscale solid mechanics problems where information is exchanged back and forth between small and large scales. The extension to dynamics relies on the notion of a global time stepper. Within each global time step, the subdomains are coupled by the standard Schwarz iterative process. Remarkably, each subdomain can use its own time step or even its own time integrator to advance its solution in time, provided that they synchronize at each global time step. We study the performance of the Schwarz method on several examples designed for this purpose. Our numerical experiments demonstrate that the method is capable of coupling regions with different mesh resolutions, different element types, and different time integration schemes (e.g., implicit and explicit), all without introducing any artifacts that afflict other coupling methods for transient dynamics. Finally, we apply the dynamic Schwarz alternating method to the simulation of a bolted joint subjected to dynamic loading, as a demonstration of the performance of the method in a realistic scenario.

Mota, Alejandro↗
DOE OSTI2021

Characterizing the Roles of Biogeochemical Cycling and Ocean Circulation in Regulating Marine Copper Distributions

Copper (Cu) is a key micronutrient for marine phytoplankton. Its oceanic biogeochemical cycle has elicited considerable attention due to dissolved Cu exhibiting a unique linear profile with depth. Several processes have been proposed for explaining this behavior. Here, in this study, we characterize the relationships between the observed Cu, PO 4 3– , and Si on a global scale. We find that the depth profiles of Cu resemble those of Si more than of PO 4 3– in the global ocean. To understand their relationships, we couple the biogeochemical and internal circulation processes in a model, fitting optimal Cu:PO 4 3– uptake ratios and remineralization length-scales to replicate the marine Cu distributions. The modeling results suggest that Cu uptake needs in the Southern Ocean are substantially higher than those in other oceanic regions. In addition, our modeling results indicate a deep Cu remineralization in the global ocean. We offer an alternative mechanism that relies on biogeochemical cycling and internal circulation to produce the linear depth profiles of dissolved Cu. Our results suggest that diatoms are likely the major phytoplankton dominating oceanic Cu cycling.

54 ENVIRONMENTAL SCIENCES↗