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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Reaching the Excitonic Limit in 2D Janus Monolayers by In Situ Deterministic Growth

Abstract Named after the two‐faced Roman god of transitions, transition metal dichalcogenide (TMD) Janus monolayers have two different chalcogen surfaces, inherently breaking the out‐of‐plane mirror symmetry. The broken mirror symmetry and the resulting potential gradient lead to the emergence of quantum properties such as the Rashba effect and the formation of dipolar excitons. Experimental access to these quantum properties, however, hinges on the ability to produce high‐quality 2D Janus monolayers. Here, these results introduce a holistic 2D Janus synthesis technique that allows real‐time monitoring of the growth process. This prototype chamber integrates in situ spectroscopy, offering fundamental insights into the structural evolution and growth kinetics, that allow the evaluation and optimization of the quality of Janus monolayers. The versatility of this method is demonstrated by synthesizing and monitoring the conversion of SWSe, SNbSe, and SMoSe Janus monolayers. Deterministic conversion and real‐time data collection further aid in conversion of exfoliated TMDs to Janus monolayers and unparalleled exciton linewidth values are reached, compared to the current best standard. The results offer an insight into the process kinetics and aid in the development of new Janus monolayers with high optical quality, which is much needed to access their exotic properties.

2D materials↗
DOE OSTI2025

Solution‐Like Water Transport Across Molecular to Macroscopic Length Scales in Crosslinked Poly(Ethylene Glycol Diacrylate) Networks With Tailored Sidechains

Poly(ethylene glycol) (PEG)‐based materials, like PEG‐diacrylate (PEGDA), are prized for their hydrophilic, inert properties, and leveraged in hydrogels and as membrane mimics. While network chemistry is often tuned for selective transport and antifouling, fundamental understanding of water dynamics at the network surface and the impact on bulk transport is limited. We utilize Overhauser dynamic nuclear polarization (ODNP) to measure nanoscale water diffusivity near a tethered spin label at the water‐polymer surface and compare it to bulk water diffusivity from pulsed field gradient (PFG) NMR. Via active ester chemistry, spin labels and varied sidechain chemistries are introduced, modulating network hydrophilicity. Tuning network hydration through crosslinker content and functional groups further impacts water diffusivity. Results show rapid nanoscale water transport at the polymer surface, reflecting network volumetric water content, with further modulation by sidechain functionality. These findings demonstrate PEGDA's utility as a membrane mimic and the critical impact of network chemistry on water transport.

hydrogels↗
DOE OSTI2026

Effects of oxide surface chemistry on diffusioosmosis

Diffusioosmosis is the movement of fluid induced by gradients in solute concentration. Recent studies suggest that in low permeability rocks, it may be the dominant mode of reactant transport and thus control rates of diagenesis, which cannot be adequately explained by pressure-driven flow alone. In this paper we investigate how the equilibrium between an oxide mineral and the surrounding fluid phase influences the diffusioosmotic velocity. We have developed a theory for the case of a thin double layer, where the Debye length is smaller than the characteristic pore size. Several factors contribute to the total fluid velocity: the chemical structure of the mineral surface, the electrolyte type and concentration gradient, and the solution pH. Individual factors can act in concert or in opposition, leading to widely varying magnitudes and directions of the velocity. The numerical results are within the range of the limited experimental data. Our results highlight how surface charging and surface complexation impact the flow, and how they depend on pH.

Diagenesis↗
DOE OSTI2024

Eco-evolutionary strategies for relieving carbon limitation under salt stress differ across microbial clades

With the continuous expansion of saline soils under climate change, understanding the eco-evolutionary tradeoff between the microbial mitigation of carbon limitation and the maintenance of functional traits in saline soils represents a significant knowledge gap in predicting future soil health and ecological function. Through shotgun metagenomic sequencing of coastal soils along a salinity gradient, we show contrasting eco-evolutionary directions of soil bacteria and archaea that manifest in changes to genome size and the functional potential of the soil microbiome. In salt environments with high carbon requirements, bacteria exhibit reduced genome sizes associated with a depletion of metabolic genes, while archaea display larger genomes and enrichment of salt-resistance, metabolic, and carbon-acquisition genes. This suggests that bacteria conserve energy through genome streamlining when facing salt stress, while archaea invest in carbon-acquisition pathways to broaden their resource usage. These findings suggest divergent directions in eco-evolutionary adaptations to soil saline stress amongst microbial clades and serve as a foundation for understanding the response of soil microbiomes to escalating climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Continuous polyamorphic transition in high-entropy metallic glass

Polyamorphic transition (PT) is a compelling and pivotal physical phenomenon in the field of glass and materials science. Understanding this transition is of scientific and technological significance, as it offers an important pathway for effectively tuning the structure and property of glasses. In contrast to the PT observed in conventional metallic glasses (MGs), which typically exhibit a pronounced first-order nature, herein we report a continuous PT (CPT) without first-order characteristics in high-entropy MGs (HEMGs) upon heating. This CPT behavior is featured by the continuous structural evolution at the atomic level and an increasing chemical concentration gradient with temperature, but no abrupt reduction in volume and energy. The continuous transformation is associated with the absence of local favorable structures and chemical heterogeneity caused by the high configurational entropy, which limits the distance and frequency of atomic diffusion. As a result of the CPT, numerous glass states can be generated, which provides an opportunity to understand the nature, atomic packing, formability, and properties of MGs. Moreover, this discovery highlights the implication of configurational entropy in exploring polyamorphic glasses with an identical composition but highly tunable structures and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Real-Time Feedback-Based Optimization of Distribution Grids: A Unified Approach

This paper develops an algorithmic framework for real-time optimization of distribution-level distributed energy resources (DERs). The framework optimizes the operation of both DERs that are individually controllable and groups of DERs (i.e., aggregations) that are jointly controlled at an electrical point of connection. From an electrical standpoint, wye and delta single- and multi-phase connections are accounted for. The algorithm enables (groups of) DERs to pursue given performance objectives, while adjusting their (aggregate) powers to respond to services requested by grid operators and to maintain electrical quantities within engineering limits. The design of the algorithm leverages a time-varying bi-level problem formulation capturing various performance objectives and engineering constraints, and an online implementation of primal-dual projected-gradient methods. The gradient steps are suitably modified to accommodate appropriate measurements from the distribution network and the DERs. Stability and convergence claims are established in terms of tracking of the solution of the time-varying optimization problem. Finally, the method is tested in a realistic distribution.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

An Efficient, Globally Convergent Method for Optimization Under Uncertainty Using Adaptive Model Reduction and Sparse Grids

We present a new approach to efficiently solve optimization problems constrained by partial differential equations (PDEs) with uncertain coefficients. The method leverages two sources of inexactness that trade accuracy for speed: (1) stochastic collocation based on dimension-adaptive sparse grids (SGs), which approximates the stochastic objective function with a limited number of quadrature nodes, and (2) projection-based reduced-order models (ROMs), which generate efficient approximations to PDE solutions. These two sources of inexactness lead to inexact objective function and gradient evaluations, which are managed by a trust-region method that guarantees global convergence by adaptively refining the SG and ROM until a proposed error indicator drops below a tolerance specified by trust-region convergence theory. A key feature of the proposed method is that the error indicator---which accounts for errors incurred by both the SG and ROM---must be only an asymptotic error bound, i.e., a bound that holds up to an arbitrary constant that need not be computed. This allows the approach to be applicable to a wide range of problems, including those where sharp, computable error bounds are not available; this distinguishes the proposed method from previous works. Numerical experiments performed on a model problem from optimal flow control under uncertainty verify global convergence of the method and demonstrate the method's ability to outperform previously proposed alternatives.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Statistical Analysis of the Eigenmode Spectrum in the SRF Cavities with Mechanical Imperfections

The superconducting radio frequency (SRF) technology is progressing rapidly over last decades toward high accelerating gradients and low surface resistance making feasible the particle accelerators operation with high beam currents and long duty factors. However, the coherent RF losses due to high order modes (HOMs) excitation becomes a limiting factor for these regimes. In spite of the operating mode, which is tuned separately, the parameters of HOMs vary from one cavity to another due to finite mechanical tolerances during cavities fabrication. It is vital to know in advance the spread of HOM parameters in order to predict unexpected cryogenic losses, overheating of beam line components and to keep stable beam dynamics. In this paper we present the method of generating the unique cavity geometry with imperfections while preserving operating mode frequency and field flatness. Based on the eigenmode spectrum calculation of series of randomly generated cavities we can accumulate the data for the evaluation the HOM statistics. Finally, we describe the procedure for the estimation of the probability of the resonant HOM losses in the SRF resonators. The study of these effects leads to specifications of SC cavity and cryomodule and can significantly impact on the efficiency and reliability of the machine operation

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Genomes to ecosystem function: Targeting critical knowledge gaps in methanogenesis and translation to updated global biogeochemical models

Natural freshwater temperate wetland systems currently represent the largest natural source of atmospheric methane, but are relatively understudied using systems biology tools (e.g. meta-omics) compared to other high producing methane systems (e.g. peat, tropical, or reconstructed wetlands). Using field investigations at the NOAA operated sentinel site on Lake Erie, methane producing activities and responses to geochemical conditions will be determined along seasonal and spatial gradients (Objective 1). Here, a combination of high-throughput activity and gas measurements, combined with high-resolution systems biology and analytical methods, will provide in depth knowledge of the microbiological, chemical, and physical constraints on methane production in wetlands. Using laboratory microcosms, the formation of anoxic microsites and their capacity to facilitate methane production in wetland soils will be simulated (Objective 2). This objective will validate the findings from the field investigations, offering a more controlled environment for teasing out the role of different yet interrelated variables. Lastly, these field and laboratory data will be used for multi-scale, process-level evaluation of an ecosystem biogeochemical model that accommodates these newly identified processes and parameterizes representation of these processes along relevant environmental gradients (Objective 3).This research will identify multiple interacting geochemical, ecological, and metabolic constraints that are poorly understood, oversimplified, or missing in global biogeochemical methane models. This proposal targets the role of oxygen limitation on methane processes in soil domains, to improve reactive transport models of microbial carbon cycling across terrestrial-aquatic soils and generate data on nutrient cycling activities in Great Lake wetlands. This information could provide new insights into the microbial controllers of Lake Erie eutrophication.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Numerical Analysis of High-Order Modes in SRF Resonators for Particle Accelerators

Over the past decades, superconducting technology has rapidly evolved towards high accelerating gradients and low surface resistance, making it possible to operate particle accelerators with high average beam currents and large duty factors. However, RF losses due to coherent excitation of the HOM become the limiting factor for these regimes. Unlike the cavity operating mode, which is tuned separately, the HOM parameters can significantly vary from one cavity to another due to finite mechanical tolerances during the manufacturing process. Thus, it is of utmost importance to know the HOM parameter spread in advance in order to predict unexpected cryogenic losses, overheating of beam line components and maintain stable beam dynamics. In this paper, we present a method for generating cavity geometry with an arbitrary spread of mechanical imperfections and numerically evaluating HOM statistics. Knowing the spread of HOM parameters, we calculated the probability of resonant HOM losses in SRF accelerating cavities used in CW beam current machines such as the PIP-II and LCLS-II linacs, as well as for the SRF crab-cavity for the ILC project. Finally, we present experimental results of HOM spectra measurements in hundreds of 1.3 GHz cavities installed in LCLS-II cryomodules. Studying the effects of HOM excitation results in specifications of the SRF cavity and cryomodule and can significantly impact the efficiency and reliability of the machine operation.

Lunin, Andrei [Fermilab] (ORCID:0000000290096792)↗
NASA NTRS1983

Viscous shock-layer flowfield analysis by an explicit-implicit method

The present work extends the recently reported implicit analogue of MacCormack's earlier widely-used explicit method to external axisymmetric laminar flows with strong entropy gradients. The details of the 'numerics' of the implicit part are provided in a body-oriented coordinate system with a moving outer (shock) boundary during the transient part of the solutions. The limiting values of the Courant number are obtained when the shock boundary is treated explicitly. The solution algorithm outlined includes the treatment of the source term associated with the equations in weak conservation form. From the results obtained for two sample problems, it becomes clear that accuracy of predictions is, indeed, very good at higher values of the Courant number. There is a significant saving in overall computing time, depending on the Courant number used and the flow Reynolds number. These properties combined with the simplicity of programming the implicit analogue may appeal to researchers for using it in the analysis of three-dimensional flow problems.

Gupta, R. N.↗
NASA NTRS1990

Analysis of stability of a planar solid-liquid interface in a dilute binary alloy

This paper reconsiders the question of stability of a planar solid-liquid interface in an undercooled alloy melt without making the restrictive assumption of no heat flow in the solid (i.e., Gs = 0). The results of this analysis indicate that, provided the thermal gradient on the solid side of the interface, Gs, is positive, stability can be achieved in an undercooled alloy melt for growth rates R greater than Ra (where Ra is the absolute stability limit of Mullins and Sekerka, 1964). Thus, the absolute stability criterion for steady-state planar growth in an undercooled alloy melt is the same as derived earlier by Mullins and Sekerka for directional solidification. Relaxing the restrictive assumption of Gs = 0 also reveals that there is a regime of stability for low growth rates and low supercoolings.

Laxmanan, V.↗
NASA NTRS1990

Application of path-independent integrals to elevated temperature crack growth

The applicability of the J-integral in elasto-plastic fracture mechanics is limited to isothermal, monotonic loading conditions from the theoretical viewpoint, while in many applications, for instance gas turbine engines, crack growth occurs in the presence of cyclic inelastic loading, thermomechanical loading and temperature gradients. A number of path-independent (P-I) integrals have been proposed which do not have the restrictions of the J-integral. A review indicates that four of these integrals, although they are not the classical conservation integrals, are path-independent under these complex loading conditions. This paper describes a combined analytical and experimental effort to evaluate the ability of these four P-I integrals to correlate the crack growth data of Alloy 718 at elevated temperatures. Results for uniform temperature, 538 C, cases indicate that all these integrals are capable of correlating the crack growth data over a wide range of cyclic plasticity.

Kim, K. S.↗
NASA NTRS1992

Upwind scheme for solving the Euler equations on unstructured tetrahedral meshes

An upwind scheme is presented for solving the three-dimensional Euler equations on unstructured tetrahedral meshes. Spatial discretization is accomplished by a cell-centered finite-volume formulation using flux-difference splitting. Higher-order differences are formed by a multidimensional linear reconstruction process. The solution gradients required for the higher-order differenes are computed by a novel approach that yields highly resolved solutions in regions of smooth flow while avoiding oscillations across shocks without explicitly applying a limiter. Solutions are advanced in time by a three-stage Runge-Kutta time-stepping scheme with convergence accelerated to steady state by local time stepping and implicit residual smoothing. Transonic solutions are presented for two meshes around the ONERA M6 wing and demonstrate substantial accuracy and insensitivity to mesh size.

Frink, Neal T.↗
NASA NTRS1992

Unforced decadal fluctuations in a coupled model of the atmosphere and ocean mixed layer

Global average temperature in a 100-year control run of a model used for greenhouse gas response simulations showed low-frequency natural variability comparable in magnitude to that observed over the last 100 years. The model variability was found to be barotropic in the atmosphere, and located in the tropical strip with largest values near the equator in the Pacific. The model variations were traced to complex, low-frequency interactions between the meridional sea surface temperature gradients in the eastern equatorial Pacific, clouds at both high and low levels, and features of the tropical atmospheric circulation. The variations in these and other model parameters appear to oscillate between two limiting climate states. The physical scenario accounting for the oscillations on decadal time scales is almost certainly not found in the real world on shorter time scales due to limited resolution and the omission of key physics (e.g., equatorial ocean dynamics) in the model. The real message is that models with dynamical limitations can still produce significant long-term variability. Only a thorough physical diagnosis of such simulations and comparisons with decadal-length data sets will allow one to decide if faith in the model results is, or is not, warranted.

Barnett, T. P.↗
DOE OSTI2022

Event‐Based Training in Label‐Limited Regimes

Abstract The distribution of attributes assigned using data on independent sensors for a specific source, for example, magnitude, can be richly descriptive for final event characterization and associated uncertainty. Attribute distributions can also provide powerful context for event characterization in the absence of comprehensive annotation. This work develops a way to leverage distributional information across a set of sensors in the absence of comprehensive annotation as a domain‐informed regularization term applied during gradient‐based learning. The regularization term is the basis of event‐based training which I show can be a powerful semi‐supervised learning (SSL) approach. I first use a simple feed forward neural network and a toy data set to outline how data set structure interacts with the assumptions inherent to many semi‐supervised learning approaches. I then demonstrate the effectiveness of event‐based training using a deep convolutional neural network for seismic event classification in Utah, which increases SSL accuracy from 92% to 97% on event classification with a limited number of training labels.

Linville, Lisa M.↗
DOE OSTI2014

The vertical metallicity gradient of the Milky Way disk: transitions in [α/Fe] populations

Using G dwarfs from the Sloan Extension for Galactic Understanding and Exploration (SEGUE) survey, we have determined the vertical metallicity gradient in the Milky Way's disk and examined how this gradient varies for different [α/Fe] subsamples. Our sample contains over 40,000 stars with low-resolution spectroscopy over 144 lines of sight. It also covers a significant disk volume, between ∼0.3 and 1.6 kpc from the Galactic plane, and allows us to examine the disk in situ, whereas previous analyses were more limited in scope. Furthermore, this work does not presuppose a disk structure, whether composed of a single complex population or distinct thin and thick disk components. We employ the SEGUE Stellar Parameter Pipeline to obtain estimates of stellar parameters, [Fe/H], and [α/Fe] and extract multiple volume-complete subsamples of approximately 1000 stars each. Based on SEGUE's target-selection algorithm, we adjust each subsample to determine an unbiased picture of disk chemistry; consequently, each individual star represents the properties of many. The metallicity gradient is –0.243{sub −0.053}{sup +0.039} dex kpc{sup –1} for the entire sample, which we compare to various literature results. This gradient stems from the different [α/Fe] populations inhabiting different ranges of height above the Galactic plane. Each [α/Fe] subsample shows little change in median [Fe/H] with height. If we associate [α/Fe] with age, the negligible gradients of our [α/Fe] subsamples suggest that stars formed in different epochs exhibit comparable vertical structure, implying similar star formation processes and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗