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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Commercial, industrial, and institutional discount rate estimation for efficiency standards analysis: Sector-level data 1998–2022

Underlying each of the U.S. Department of Energy’s (DOE’s) federal appliance and equipment energy conservation standards are a set of complex analyses of the projected costs and benefits of regulation. Any new or amended standard must be designed to achieve significant additional energy conservation, provided that it is technologically feasible and economically justified (42 U.S.C. 6295(o)(2)(A)). DOE determines economic justification based on whether the benefits exceed the burdens, considering a variety of factors, including the economic impact of the standard on consumers of the product and the savings in lifetime operating cost compared to any increase in price or maintenance expenses (42 U.S.C. 6295(o)(2)(B)). As part of this determination, DOE conducts a life-cycle cost (LCC) analysis, which models the combined impact of appliance first cost and operating cost changes on a representative commercial building sample to identify the fraction of customers achieving LCC savings or incurring net cost at the considered efficiency levels. Thus, the commercial discount rate value(s) used to calculate the present value of energy cost savings within the LCC model implicitly plays a role in estimating the economic impact of potential standard levels. This report provides an in-depth discussion of the commercial discount rate estimation process. It is an update to previous reports on estimating commercial discount rates from firm-level and sector-level financial data (e.g., Fujita, 2021, 2016). Major topics covered in this report include the following: -Discount rate estimation methods and rationale -Data sources used and data limitations -Discount rate distributions for use in standards analysis -Discount rate estimation methods and distributions specific to the small business subgroup analysis A version of this analysis was most recently released in 2022. Going forward, this report will be updated as data allow and analyses necessitate.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

Exploration of material removal rate of srf elliptical cavities as a function of media type and cavity shape on niobium and copper using centrifugal barrel polishing (cbp)

Centrifugal barrel polishing (cbp) for SRF application is becoming more wide spread as the technique for cavity surface preparation. CBP is now being used in some form at SRF laboratories around the world including in the US, Europe and Asia. Before the process can become as mature as wet chemistry like eletro-polishing (EP) and buffered chemical polishing (BCP) there are many questions which remain unanswered. One of these topics includes the uniformity of removal as a function of cavity shape and material type. In this presentation we show CBP removal rates for various media types on 1.3 GHz TESLA and 1.5 GHz CEBAF large/fine grain niobium cavities, and 1.3GHz low surface field copper cavity. The data will also include calculated RF frequency shift modeling non-uniform removal as a function of cavity position and comparing them with CBP results.

Palczewski, Ari↗
DOE OSTI2023

Particle resuspension: Challenges and perspectives for future models

Using what has become a celebrated catchphrase, Philip W. Anderson once wrote that “more is different” (Science, Vol. 177, Issue 4047, pp. 393–396, 1972). First formulated in the context of condensed matter, this statement carries far beyond the sole limits of solid-state physics. It emphasizes that collective behavior can be more than the mere sum of what happens for elementary constituents or the mere collation of the evolution of each degree of freedom. Said otherwise, complex phenomena can arise out of the interplay between multiple sub-phenomena each of which can be relatively simple. The process of particle resuspension, in which discrete particles adhering on a surface are pulled off and carried away by a fluid flow, is another example involving a web of phenomena pertaining to fluid mechanics, particle dynamics and interface chemistry whose cross-effects create an intricate topic. The purpose of this review is to analyze the physics at play in particle resuspension in order to bring insights into the rich complexity of this common but challenging concern. Following the more-is-different vision, this is performed by starting from a range of practical observations and experimental data. We then work our way through the investigation of the key mechanisms which play a role in the overall process. In turn, these mechanisms reveal an array of fundamental interactions, such as particle–fluid, particle–particle and particle–surface, whose combined effects create the tapestry of current applications. At the core of this analysis are descriptions of these physical phenomena and the different ways through which they are intertwined to build up various models used to provide quantitative assessment of particle resuspension. The physics of particle resuspension implies to hold together processes occurring at extremely different space and time scales and models are key in providing a single vehicle to lead us through such multiscale journeys. This raises questions on what makes up a model and one objective of the present work is to clarify the essence of a modeling approach. In spite of its ubiquitous nature, particle resuspension is still at the early stages of developments. Many extensions need to be worked out and revisiting the art of modeling is not a moot point. The need to consider more complex objects than small and spherical particles and, moreover, to come up with unified descriptions of mono- and multilayer resuspension put the emphasis on solid model foundations if we are to go beyond current limits. Further, this is very much modeling in the making and new ideas are proposed to stimulate interest into this everyday but challenging issue in physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Elevated temperature mechanical properties of Inconel 617 surface oxide using nanoindentation

Inconel 617 is a principal candidate material for helium gas cooled very-high-temperature reactors with outlet temperatures of 700–950 °C. Recent findings showed that this alloy develops unique surface oxide layers especially at high temperature (HT) helium environment with distinctive wear, friction and contact properties. This study investigates the elevated temperature mechanical properties of Inconel 617 top surface layers aged in HT helium environment. Nanoindentation technique is used to obtain load-displacement graphs of the alloy top surface oxide in temperatures ranging from 25 °C up to 600 °C. In addition, using finite element analysis along with an iterative regression technique, a semi-numerical method is developed to further measure and quantify the material parameters and, in particular, time-independent and creep characteristics of the oxide. Although Young's modulus of the oxide is found to be relatively close to the bulk for the tested temperatures, the yield strength and hardness, in comparison to the bulk material, increase significantly as the material is oxidized after aging. The oxide exhibits significant softening as the temperature increases to 600 °C. Unlike the bulk material, diffusion through the grains is found to be the dominant creep mechanism for the oxide. Considerable difference between the mechanical properties of the oxide and the bulk material shows the need for accurate measurements of near surface mechanical properties, if reliable predictive contact and tribological models are sought at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Viewpoints on the 2017 American Conference on Theoretical Chemistry

From July 17th to 21st, theoretical chemists from the United States and abroad gathered at Boston University to take part in the 2017 American Conference on Theoretical Chemistry (ACTC, http://meetatbu.com/actc). The ACTC grew out of a Gordon Research Conference held biennially from 1962 to 1970. The conference in its current form has been held every three years since 1972. The 2017 conference was chaired by Sharon Hammes-Schiffer (Univ. of Illinois at Urbana-Champaign) and vice-chaired by Todd J. Martiń ez (Stanford Univ). David F. Coker of Boston University served as the Deputy Chair and Local Organizer. More than 30 professors at the forefronts of their respective fields gave talks describing recent research developments. Additionally, over 170 students and postdocs contributed posters detailing their research efforts in theoretical chemistry and its numerous intersecting disciplines. This Viewpoint contains accounts of many of the talks given at the ACTC, delineated by the following concentrations: energy and electron transfer, materials and interfaces, quantum dynamics and spectroscopy, electronic structure, machine learning, and modeling in solution and biological environments. However, most talks could have easily been categorized under two or more of the concentrations listed, emblematic of the large and growing interdisciplinarity in the theoretical chemistry community. The 2017 ACTC was a demonstration of both the depth at which theoretical chemists are understanding fundamental phenomena and the large breadth of topics to which a theoretical chemistry perspective is being applied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Field-free Magnetization Switching by Utilizing the Spin Hall Effect and Interlayer Exchange Coupling of Iridium

Magnetization switching by spin-orbit torque (SOT) via spin Hall effect represents as a competitive alternative to that by spin-transfer torque (STT) used for magnetoresistive random access memory (MRAM), as it doesn’t require high-density current to go through the tunnel junction. For perpendicular MRAM, however, SOT driven switching of the free layer requires an external in-plane field, which poses limitation for viability in practical applications. Here we demonstrate field-free magnetization switching of a perpendicular magnet by utilizing an Iridium (Ir) layer. The Ir layer not only provides SOTs via spin Hall effect, but also induce interlayer exchange coupling with an in-plane magnetic layer that eliminates the need for the external field. Such dual functions of the Ir layer allows future build-up of magnetoresistive stacks for memory and logic applications. Experimental observations show that the SOT driven field-free magnetization reversal is characterized as domain nucleation and expansion. Micromagnetic modeling is carried out to provide in-depth understanding of the perpendicular magnetization reversal process in the presence of an in-plane exchange coupling field.

Science & Technology - Other Topics↗
DOE OSTI2019

A data-driven approach to construct a quantitative relationship between microstructural features of fatigue cracks and contact acoustic nonlinearity

This study demonstrates the feasibility of a data-driven approach to construct a quantitative relationship between nonlinear acoustic parameters and microstructural features of contact interfaces. The near-surface nonlinearity is measured using dynamic acousto-elastic testing (DAET) with a surface wave probe, while the microstructural features are extracted from scanning electron microscopy (SEM) images of fatigue cracks. Four aluminum alloy samples, each having a fatigue crack are prepared. Six local nonlinearity parameters are measured at different locations along the crack propagation direction. A total of 40 local measurements are acquired. A principal component analysis (PCA) reveals that all six nonlinearity parameters are correlated and hence can be replaced by one principal component (PC). Fifteen crack micro-geometrical features at each measurement point were extracted from the SEM images. Regression analysis is used to relate the PC of the nonlinearity parameters to the microstructural features at the crack interface. We compare three regression models that take variable selection into account: stepwise multiple linear regression (MLR), stepwise principal component regression (PCR), and least absolute shrinkage and selection operator (LASSO). Despite having different principles, the three predictive models identify two features as the most significant in predicting the interface nonlinearity: the crack aperture (opening) distribution and the distance to the crack tip. The differences between the three models and the physical interpretation of the data-driven predictions are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Punishment diminishes the benefits of network reciprocity in social dilemma experiments

Network reciprocity has been widely advertised in theoretical studies as one of the basic cooperation-promoting mechanisms, but experimental evidence favoring this type of reciprocity was published only recently. When organized in an unchanging network of social contacts, human subjects cooperate provided the following strict condition is satisfied: The benefit of cooperation must outweigh the total cost of cooperating with all neighbors. In an attempt to relax this condition, we perform social dilemma experiments wherein network reciprocity is aided with another theoretically hypothesized cooperation-promoting mechanism—costly punishment. The results reveal how networks promote and stabilize cooperation. This stabilizing effect is stronger in a smaller-size neighborhood, as expected from theory and experiments. Contrary to expectations, punishment diminishes the benefits of network reciprocity by lowering assortment, payoff per round, and award for cooperative behavior. This diminishing effect is stronger in a larger-size neighborhood. An immediate implication is that the psychological effects of enduring punishment override the rational response anticipated in quantitative models of cooperation in networks.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Attention-based quantum tomography

Abstract With rapid progress across platforms for quantum systems, the problem of many-body quantum state reconstruction for noisy quantum states becomes an important challenge. There has been a growing interest in approaching the problem of quantum state reconstruction using generative neural network models. Here we propose the ‘attention-based quantum tomography’ (AQT), a quantum state reconstruction using an attention mechanism-based generative network that learns the mixed state density matrix of a noisy quantum state. AQT is based on the model proposed in ‘Attention is all you need’ by Vaswani et al (2017 NIPS ) that is designed to learn long-range correlations in natural language sentences and thereby outperform previous natural language processing (NLP) models. We demonstrate not only that AQT outperforms earlier neural-network-based quantum state reconstruction on identical tasks but that AQT can accurately reconstruct the density matrix associated with a noisy quantum state experimentally realized in an IBMQ quantum computer. We speculate the success of the AQT stems from its ability to model quantum entanglement across the entire quantum system much as the attention model for NLP captures the correlations among words in a sentence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Optimal Traffic Signal Control Using Priority Metric Based on Real-Time Measured Traffic Information

Optimizing traffic control systems at traffic intersections can reduce network-wide fuel consumption as well as improve traffic flow. While traffic signals have conventionally been controlled based on predetermined schedules, various adaptive control systems have been developed recently using advanced sensors such as cameras, radars, and LiDARs. By utilizing rich traffic information enabled by the advanced sensors, more efficient or optimal traffic signal control is possible in response to varying traffic conditions. This paper proposes an optimal traffic signal control method to minimize network-wide fuel consumption utilizing real-time traffic information provided by advanced sensors. This new method employs a priority metric calculated by a weighted sum of various factors, including the total number of vehicles, total vehicle speed, vehicle waiting time, and road preference. Genetic Algorithm (GA) is used as a global optimization method to determine the optimal weights in the priority metric. In order to evaluate the effectiveness of the proposed method, a traffic simulation model is developed in a high-fidelity traffic simulation environment called SUMO, based on a real-world traffic network. The traffic flow within this model is simulated using actual measured traffic data from the traffic network, enabling a comprehensive assessment of the novel optimal traffic signal control method in realistic conditions. The simulation results show that the proposed priority metric-based real-time traffic signal control algorithm can significantly reduce network-wide fuel consumption compared to the conventional fixed-time control and coordinated actuated control methods that are currently used in the modeled network. Additionally, incorporating truck priority in the priority metric leads to further improvements in fuel consumption reduction.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Exploring Ecological, Morphological, and Environmental Controls on Coastal Foredune Evolution at Annual Scales Using a Process-Based Model

Coastal communities commonly rely upon foredunes as the first line of defense against sea-level rise and storms, thus requiring management guidance to optimize their protective services. Here, we use the AeoLiS model to simulate wind-driven accretion and wave-driven erosion patterns on foredunes with different morphologies and ecological properties under modern-day conditions. Additional sets of model runs mimic potential future climate changes to inform how both morphological and ecological properties may have differing contributions to net dune changes under evolving environmental forcing. This exploratory study, applied to represent the morphological, environmental, and ecological conditions of the northern Outer Banks, North Carolina, USA, finds that dunes experiencing minimal wave collision have similar net volumetric growth rates regardless of beach morphology, though the location and density of vegetation influence sediment deposition patterns across the dune profile. The model indicates that high-density, uniform planting strategies trap sediment close to the dune toe, whereas low-density plantings may allow for accretion across a broader extent of the dune face. The initial beach and dune shape generally plays a larger role in annual-scale dune evolution than vegetation cover. For steeper beach slopes and/or low dune toe elevations, the model generally predicts wave-driven dune erosion at the annual scale.

Environmental Sciences & Ecology↗
DOE OSTI2014

"Group IV Nanomembranes, Nanoribbons, and Quantum Dots: Processing, Characterization, and Novel Devices"

This theoretical project has been carried out in close interaction with the experimental project at UW-Madison under the same title led by PI Max Lagally and co-PI Mark Eriksson. Extensive computational studies have been performed to address a broad range of topics from atomic structure, stability, mechanical property, to electronic structure, optoelectronic and transport properties of various nanoarchitectures in the context of Si and other solid nanomembranes. These have been done by using combinations of different theoretical and computational approaches, ranging from first-principles calculations and molecular dynamics (MD) simulations to finite-element (FE) analyses and continuum modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Algebraic Multigrid Solvers for Coupled PDE Systems (Final Report – B619169)

The Pennsylvania State University (“Subcontractor”) worked on the design of multigrid solvers for coupled systems of partial differential equations arising in numerical modeling of various applications, with a main emphasis on the design of new optimal algebraic multigrid interpolation. Generally, the aim of this work was to develop geometric and algebraic multilevel solvers that are robust and lend themselves to efficient implementation on massively parallel heterogeneous computers. The research in these areas built on previous works, focusing on the following topics: (1) design and analysis of algebraic coarsening algorithms for coupled PDE systems including Stokes equation, Maxwell equation and linear elasticity; (2) development of non-Galerkin coarsening techniques for the Wilson Dirac system; and (3) the use of this same Wilson MG solver for preconditioning the Overlap and Domain Wall formulations of the Dirac equation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Development of ITM Oxygen Technology for Low-cost and Low-emission Gasification and Other Industrial Applications

Air Products is carrying out a scope of work under DOE Award No. DE-FE0012065 “Development of ITM Oxygen Technology for Low-cost and Low-emission Gasification and Other Industrial Applications.” The Statement of Project Objectives (SOPO) includes a Task 4f in which a Decision Point shall be reached, necessitating a review of Tasks 2-5 with an emphasis on Task 4f. This Topical Report constitutes the Decision Point Application pertaining to Task 4f. The SOPO under DOE Award No. DE-FE0012065 is aimed at furthering the development of the Ion Transport Membrane (ITM) Oxygen production process toward a demonstration scale facility known as the Oxygen Development Facility (ODF). It is anticipated that the completion of the current SOPO will advance the technology significantly along a pathway towards enabling the design and construction of the ODF. Development progress on several fronts is critical before an ODF project can commence; this Topical Report serves as an early update on the progress in critical development areas. Progress was made under all tasks, including Materials Development, Ceramic Processing Development, Engineering Development, and Performance Testing. Under Task 4f, Air Products carried out a cost and performance study in which several process design and cost parameters were varied and assessed with a process model and budgetary costing exercise. The results show that the major variables include ceramic module reliability, ITM operating temperature, module production yield, and heat addition strategy. High-temperature compact heat exchangers are shown to contribute significant cost benefits, while directly firing into the feed stream to an ITM are even a mild improvement on the high-temperature recuperation approach. Based on the findings to-date, Air Products recommends no changes to the content or emphasis in the current SOPO and recommends its completion prior to another formal assessment of these factors.

Armstrong, Phillip↗
DOE OSTI2023

Long‐Range Electron Transport Rates Depend on Wire Dimensions in Cytochrome Nanowires

Abstract The ability to redirect electron transport to new reactions in living systems opens possibilities to store energy, generate new products, or probe physiological processes. Recent work by Huang et al. showed that 3D crystals of small tetraheme cytochromes (STC) can transport electrons over nanoscopic to mesoscopic distances by an electron hopping mechanism, making them promising materials for nanowires. However, fluctuations at room temperature may distort the nanostructure, hindering efficient electron transport. Classical molecular dynamics simulations of these fluctuations at the nano‐ and mesoscopic scales allowed us to develop a graph network representation to estimate maximum electron flow that can be driven through STC wires. In longer nanowires, transient structural fluctuations at protein‐protein interfaces tended to obstruct efficient electron transfer, but these blockages are ameliorated in thicker crystals where alternative electron transfer pathways become more efficient. The model implies that more flexible proteinprotein interfaces limit the required minimum diameter to carry currents commensurate with conventional electronics.

Chemistry↗
DOE OSTI2021

Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks

We present a combined in silico and experimental study on the extraction of furfural and 5-hydroxymethylfurfural (HMF) in aqueous–organic biphasic systems. We predict the liquid–liquid equilibria and furfural/HMF partition coefficients of over 2200 water-organic biphasic systems using the multiscale COSMO-RS model and measure experimentally single-component (furfural) and mixture (furfural and HMF) partition coefficients at room and dehydration reaction-relevant temperatures in 28 solvents. We find the experimental data to be within a factor of 2 from the COSMO-RS predictions. Even though furfural and HMF have chemical similarity, the slight differences in molecular structure render the separation of furfural easier by the supply of more solvents of higher partition coefficient for extraction. We leverage this molecular difference and experimentally demonstrate that with an additional extraction step, using dichloromethane or toluene, we can selectively extract furfural from furfural-HMF mixtures, which can coexist in lignocellulosic biomass dehydration products, despite their partition coefficients being generally correlated. We complement solvent selection criteria for biphasic lignocellulosic biomass processes with a simple mass balance extraction model for determining volume ratios in multistage extraction. Lastly, the molecular nature of the preferential furfural extraction is rationalized using COSMO-RS σ-profile analysis.

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

Cloud micro- and macrophysical properties from ground-based remote sensing during the MOSAiC drift experiment

In the framework of the Multidisciplinary drifting Observatory for the Study of Arctic Climate Polarstern expedition, the Leibniz Institute for Tropospheric Research, Leipzig, Germany, operated the shipborne OCEANET-Atmosphere facility for cloud and aerosol observations throughout the whole year. OCEANET-Atmosphere comprises, amongst others, a multiwavelength Raman lidar, a microwave radiometer, and an optical disdrometer. A cloud radar was operated aboard Polarstern by the US Atmospheric Radiation Measurement program. These measurements were processed by applying the so-called Cloudnet methodology to derive cloud properties. To gain a comprehensive view of the clouds, lidar and cloud radar capabilities for low- and high-altitude observations were combined. Cloudnet offers a variety of products with a spatiotemporal resolution of 30 s and 30 m, such as the target classification, and liquid and ice microphysical properties. Additionally, a lidar-based low-level stratus retrieval was applied for cloud detection below the lowest range gate of the cloud radar. Based on the presented dataset, e.g., studies on cloud formation processes and their radiative impact, and model evaluation studies can be conducted.

54 ENVIRONMENTAL SCIENCES↗