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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Plasma thermal transport with a generalized 8-moment distribution function

Moment equations that model plasma transport require an ansatz distribution function to close the system of equations. The resulting transport is sensitive to the specific closure used, and several options have been proposed in the literature. Two different 8-moment distribution functions can be generalized to form a single-parameter family of distribution functions. The transport coefficients resulting from this generalized distribution function can be expressed in terms of this free parameter. This provides the flexibility of matching the 8-moment model to some validating result at a given magnetization value, such as Braginskii’s transport, or the more recent results of Davies et al. [Physics of Plasma, 28, 012305 (2021)]. Here, this process can be thought of as solving for the 8-moment distribution function that matches the value of a transport coefficient given by a Chapman-Enskog expansion, while retaining the improved physical properties, such as finite propagation speeds and time dependence which belong to the hyperbolic moment models. Since the presented generalized distribution function only has a single free parameter, only a single transport coefficient can be matched at a time. However, this generalization process may be extended to provide multiple free parameters. The focus of this Brief Communication is on the dramatically improved thermal conductivity of the proposed model compared to the two base moment models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights

Covalent functionalization of single-walled carbon nanotubes (SWCNTs) with organic molecules results in red-shifted emissive states associated with sp 3 -defects in the tube lattice, which facilitate their improved optical functionality, including single-photon emission. The energy of the defect-based electronic excitations (excitons) depends on the molecular adducts, the configuration of the defect, and concentration of defects. In this work, we model the interactions between two sp 3 -defects placed at various distances in the (6,5) SWCNT using time-dependent density functional theory. Calculations reveal that these interactions conform to the effective model of J-aggregates for well-spaced defects (>2 nm), leading to a red-shifted and optically allowed (bright) lowest energy exciton. H-aggregate behavior is not observed for any defect orientations, which is beneficial for emission. The splitting between the lowest energy bright and optically forbidden (dark) excitons and the pristine excitonic band are controlled by the single-defect configurations and their axial separation. These findings enable a synthetic design strategy for SWCNTs with tunable near-infrared emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Transient Efficiency Flexibility and Reliability Optimization of Coal-Fired Power Plants: Model-Predictive Control Library Development (Report)

This document pertains to the reporting requirements of DOE contract FE-0031767. The document covers the development of a model predictive control (MPC) library for implementing MPC for a general dynamic system. The library is implemented in a standardized manner in Matlab/Simulink, where core functions on model prediction, linearization and formulation and solution of a quadratic programming (QP) optimization problem is done in the core library - independent of the specific application. The user can provide the application-specific dynamic model in continuous and discrete time, to rapidly implement and test the MPC performance in a desktop simulation. The MPC optimization objective and constraints are also easily configured via an Excel file to allow iterative refinement as needed. Finally, the MPC library enables a rapid deployment to a target environment through auto C-code generation and containerization. The MPC library works seamlessly with the model based estimation (MBE) library to obtain the overall output feedback control solution. In this program, the reduced order model (ROM) of a coal-fired power plant (CFPP) is used to implement and test the MPC solution.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

An SYK-inspired model with density–density interactions: Spectral & wave function statistics, Green’s function and phase diagram

The Sachdev–Ye–Kitaev (SYK) model is a rare example of a strongly-interacting system that is analytically tractable. Tractability arises because the model is largely structureless by design and therefore artificial: while the interaction is restricted to two-body terms, interaction matrix elements are “randomized” and therefore the corresponding interaction operator does not commute with the local density. Unlike conventional density–density-type interactions, the SYK-interaction is, in this sense, not integrable. We here investigate a variant of the (complex) SYK model, which restores this integrability. It features a randomized single-body term and a density–density-type interaction. We present numerical investigations suggesting that the model exhibits two integrable phases separated by several intermediate phases including a chaotic one. The chaotic phase carries several characteristic SYK-signatures including in the spectral statistics and the frequency scaling of the Green’s function and therefore should be adiabatically connected to the non-Fermi liquid phase of the original SYK model. Thus, our model Hamiltonian provides a bridge from the SYK-model towards microscopic realism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Multimodal Bayesian registration of noisy functions using Hamiltonian Monte Carlo

Functional data registration is a necessary processing step for many applications. The observed data can be inherently noisy, often due to measurement error or natural process uncertainty; which most functional alignment methods cannot handle. A pair of functions can also have multiple optimal alignment solutions, which is not addressed in current literature. In this paper, a flexible Bayesian approach to functional alignment is presented, which appropriately accounts for noise in the data without any pre-smoothing required. Additionally, by running parallel MCMC chains, the method can account for multiple optimal alignments via the multi-modal posterior distribution of the warping functions. To most efficiently sample the warping functions, the approach relies on a modification of the standard Hamiltonian Monte Carlo to be well-defined on the infinite-dimensional Hilbert space. In this work, this flexible Bayesian alignment method is applied to both simulated data and real data sets to show its efficiency in handling noisy functions and successfully accounting for multiple optimal alignments in the posterior; characterizing the uncertainty surrounding the warping functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

The Evolving Distribution of Relative Humidity Conditional Upon Daily Maximum Temperature in a Warming Climate

Abstract The impacts of heat waves in a warming climate depend not only on changing temperatures but also on changing humidity. Using 35 simulations from the Community Earth System Model Large Ensemble (CESM LENS), we investigate the long‐term evolution of the joint distribution of summer relative humidity (RH) and daily maximum temperature ( Tmax ) near four U.S. cities (New York City, Chicago, Phoenix, and New Orleans) under the high‐emissions Representative Concentration Pathway (RCP) 8.5. We estimate the conditional quantiles of RH given Tmax with quantile regression models, using functions of temperature for each city in July for three time periods (1990–2005, 2026–2035, and 2071–2080). Quality‐of‐fit diagnostics indicate that these models accurately estimate conditional quantiles for each city. As expected, each quantile of Tmax increases from 1990–2005 to 2071–2080, while mean RH decreases modestly. Conditional upon a fixed quantile of Tmax , the median and high quantiles of RH decrease, while those of the Heat Index (HI) and dew point both increase. This result suggests that, despite a modest decrease in median relative humidity, heat stress measured by metrics considering both humidity and temperature in a warming climate will increase faster than that measured by temperatures alone would indicate. For a fixed Tmax , the high quantiles of RH (and thus of HI and dew point) increase from 1990–2005 to 2071–2080 in all four cities. This result suggests that the heat stress of a day at a given Tmax will increase in a warming climate due to the increase of RH.

Yuan, Jiacan↗
DOE OSTI2021

Enhancing the Useability of the IAEA's Physical Model: An Analysis of User Feedback

This study presents the results of Physical Model user interviews conducted with 12 people who have International Atomic Energy Agency (IAEA) safeguards experience. The goal of this report is to provide additional context for policy makers when prioritizing the needs of the IAEA regarding support for enhancements to the Physical Model. The interviews covered the general usability of the Physical Model, its effectiveness as a technical reference, and the scope and utility of the Physical Model's indicators and content. The key conclusions from these interviews are as follows: 1) The Physical Model is difficult to find and not well advertised. 2) The Physical Model can be difficult to use due to its format, which makes searching for information difficult, and lack of visual content. Therefore, the Physical Model should be supported in multiple formats (print, PDF, web) to maximize its usability for different stakeholders. 3) The scope of the Physical Model's content and indicators is likely sufficient, and translating indicators into other languages is unlikely to be worth the effort. 4) Despite its inefficiencies and other issues, the Physical Model in its current form is a vital (albeit under-utilized) resource for key stakeholders. 5) Despite its broad use case the Physical Model is not a catch-all tool and force-fitting the Physical Model into functions for which it has not been designed for would likely diminish its value. 6) It can be difficult to disentangle challenges related to the Physical Model and its usability from broader challenges at the Agency, such as general issues with communication and coordination. Based on these conclusions and considering the results of past studies on the Physical Model funded by NA-241, the analysis team developed a list of recommendations and associated actions for IAEA consideration. These recommendations are prioritized based on the assessed level of difficulty for the IAEA to implement a recommendation, emphasizing low hanging fruit then building to more ambitious changes to the Physical Model's format and content.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Learning local and semi-local density functionals from exact exchange-correlation potentials and energies

Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, attaining general purpose chemical accuracy is still elusive with existing functionals. We present a data-driven pathway to learn the XC functional by using the exact density, XC energy, and XC potential. While the exact densities are obtained from accurate configuration interaction (CI), the exact XC energies and XC potentials are obtained via inverse DFT calculations on the CI densities. We demonstrate how simple neural network (NN)–based local density approximation (LDA) and generalized gradient approximation (GGA), trained on just five atoms and two molecules, provide remarkable improvement in total energies and densities. Particularly, the NN-based GGA functional attains similar accuracy as the higher rung SCAN meta-GGA on various thermochemistry datasets. These results underscore the promise of using the XC potential in modeling XC functionals and can pave the way for systematic learning of increasingly accurate XC functionals.

Science & Technology - Other Topics↗
DOE OSTI2025

Gluon Sivers function from forward exclusive χ c 1 photoproduction on unpolarized protons

Exclusive production of a χ c 1 axial vector quarkonia in photon-proton scattering at high energies requires a C -odd t -channel exchange. In the limit of vanishing momentum transfer this occurs either via the exchange of a photon, the Primakoff process, where the spin of the proton does not change. For axial-vector meson production, as a consequence of the Landau-Yang theorem, the Primakoff cross section is finite as t → 0 . Alternatively, a C -odd spin dependent Odderon can be exchanged, which involves a spin flip of the proton. The resulting cross section is related to the square of the collinear trigluon correlator or the k ⊥ -moment of the gluon Sivers function. Using two models for the gluon Sivers function from the literature we compute the ratio of Sivers to Primakoff cross sections and the angular coefficient λ θ governing the angular distribution of the χ c 1 → J / ψ + γ decay as functions of x . We point out that these observables constrain the magnitude of the gluon Sivers function at small x which could be accessed in electron-proton scattering and ultraperipheral proton-proton and nucleus-proton collisions. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Structure and function of a malaria transmission blocking vaccine targeting Pfs230 and Pfs230-Pfs48/45 proteins

Proteins Pfs230 and Pfs48/45 are Plasmodium falciparum transmission-blocking (TB) vaccine candidates that form a membrane-bound protein complex on gametes. The biological role of Pfs230 or the Pfs230-Pfs48/45 complex remains poorly understood. Here, we present the crystal structure of recombinant Pfs230 domain 1 (Pfs230D1M), a 6-cysteine domain, in complex with the Fab fragment of a TB monoclonal antibody (mAb) 4F12. We observed the arrangement of Pfs230 on the surface of macrogametes differed from that on microgametes, and that Pfs230, with no known membrane anchor, may exist on the membrane surface in the absence of Pfs48/45. 4F12 appears to sterically interfere with Pfs230 function. Combining mAbs against different epitopes of Pfs230D1 or of Pfs230D1 and Pfs48/45, significantly increased TB activity. These studies elucidate a mechanism of action of the Pfs230D1 vaccine, model the functional activity induced by a polyclonal antibody response and support the development of TB vaccines targeting Pfs230D1 and Pfs230D1-Pfs48/45.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Coordination of rooting, xylem, and stomatal strategies explains the response of conifer forest stands to multi-year drought in the southern Sierra Nevada of California

Abstract. Extreme droughts are a major determinant of ecosystem disturbance that impacts plant communities and feeds back into climate change through changes in plant functioning. However, the complex relationships between aboveground and belowground plant hydraulic traits and their role in governing plant responses to drought are not fully understood. In this study, we use a model, the Functionally Assembled Terrestrial Ecosystem Simulator in a configuration that includes plant hydraulics (FATES-Hydro), to investigate ecosystem responses to the 2012–2015 California drought in comparison with observations at a site in the southern Sierra Nevada that experienced widespread tree mortality during this drought. We conduct a sensitivity analysis to explore how different plant water sourcing and hydraulic strategies lead to differential responses during normal and drought conditions. The analysis shows the following. Deep roots that sustain productivity through the dry season are needed for the model to capture observed seasonal cycles of evapotranspiration (ET) and gross primary productivity (GPP) in normal years, and deep-rooted strategies are nonetheless subject to large reductions in ET and GPP when the deep soil reservoir is depleted during extreme droughts, in agreement with observations. Risky stomatal strategies lead to greater productivity during normal years as compared to safer stomatal control, but they also lead to a high risk of xylem embolism during the 2012–2015 drought. For a given stand density, stomatal and xylem traits have a stronger impact on plant water status than on ecosystem-level fluxes. Our study highlights the significance of resolving plant water sourcing strategies to represent drought impacts on plants and consequent feedbacks in models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Ground state wave functions for single-band Hubbard models from the Gutzwiller conjugate gradient minimisation theory

The Gutzwiller conjugate gradient minimisation (GCGM) theory is an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. Previous applications of GCGM provides satisfying accuracy of ground-state energy of Hubbard models. In the current work, we address the problem of whether the obtained wave function is a good approximation for the true ground state by comparing the correlation functions with the benchmark data. Additionally, our results confirms the accuracy of the reproduced ground state of the regular Hubbard model, but with some exception for the frustrated Hubbard model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

A Study on Modeled Wind Speed Errors Using the U.S. Department of Energy Buoys

Pacific Northwest National Laboratory (PNNL) operates two AXYS WindSentinel lidar buoys for the U.S. Department of Energy’s Wind Energy Technologies Office. The purpose of these buoys is to collect hub-height winds and supporting meteorological and oceanographic information to facilitate the development of wind energy in the U.S. waters. The first deployment for one buoy was off the coast of Virginia from December 2014 to May 2016, and the first deployment for the other buoy was off the coast of New Jersey from November 2015 until February 2017. This report describes recent analysis of data collected during these first two deployments. Specifically, we compare hub-height wind speed estimates using Monin-Obukhov Similarity Theory (MOST) to the lidar measurements, and examine how those errors are affected by wind direction, atmospheric stability, wind-wave direction differences, and various measures of the wave-state. The comparisons are done using standard similarity functions based on MOST; including the Businger - Dyer, the Beljaars & Holtslag and the Vickers & Mahrt similarity functions. All models produce large errors over the range of atmospheric stabilities that were observed, with the largest errors occurring for stable flows. The Vickers & Mahrt function resulted in the largest overall bias and standard deviation, while Beljaars & Holtslag function gave the smallest bias and standard deviation due to its better performance under stable conditions. The models perform best under unstable conditions, but even in this regime there is a consistent overestimation of the wind speed of between roughly 0 to 1 ms -1 compared to the lidar measurements. We identify specific metocean conditions (i.e. stability and wind and wave directions) at each of the deployment locations that lead to large errors in MOST predictions. Finally, a coupled ocean-atmosphere model framework was investigated to simulate large errors in weather research forecasting (WRF).

17 WIND ENERGY↗
DOE OSTI2025

Surface Charge in Electrical Double Layer as a Kinetic Descriptor of Electrocatalytic Reactions

The successful commercialization of electrochemical energy-conversion systems hinges on a deeper understanding of electrocatalytic reaction kinetics. Despite extensive research, a key descriptor that characterizes electrolyte effects on reaction kinetics remains elusive. Here, surface charge in electrical double layers (EDLs) is introduced as a descriptor for electrolyte-dependent kinetics. The surface charge is calculated with a continuum EDL model parameterized by density-functional theory. The model is validated by reproducing the anomalously low slope of Pt(111) in Parsons-Zobel plots. Strong correlations are observed between calculated surface charge and experimental kinetic currents for hydrogen evolution, oxygen reduction, and CO 2 -reduction reactions across various pH levels and cationic species. These correlations can be either promotional or inhibitory, depending on solute-intermediate interactions. In acidic media, incorporating adsorbate charge captures specific adsorption effects in oxygen reduction reaction. In conclusion, these findings establish surface charge density as a key descriptor for electrolyte-dependent kinetics, which will guide the design of the electrode/electrolyte interface.

Adsorption↗
DOE OSTI2023

Advancing uncertainty characterization for understanding projected water scarcity in multi-sector, multi-actor river basins across scales.

Invited Talk at AGU Fall Meeting 2023 Modeling how human institutions and infrastructure interact with the water cycle is essential to better understand the vulnerability, and resilience of water resources systems from the local to the global scale. This is especially true when investigating multi-sector, multi-actor responses to the effects of long-term changes and short-term shocks. It is also well recognized that uncertainty present throughout the modeling cycle (e.g., in data, functional relations, and model coupling approaches) limits our ability to trace the interactive dynamics of human-water systems, as well as to quantify their implications for management and planning. Systems with large numbers of diverse stakeholders further compound this challenge, as uncertain drivers and complex dynamics might have very disparate effects on water users. The work presented is conducted through the Integrated Multisector Multiscale Modeling (IM3) Science Focus Area, which explores how human and natural systems co-evolve in response to change. Through this multi-year effort, we have developed exploratory modeling methods to better characterize how the uncertain human and natural drivers of water scarcity yield consequential vulnerabilities in institutionally complex, multi-sectoral systems. This talk will specifically present on a series of uncertainty characterization experiments performed in the Upper Colorado River Basin, a sub-basin of the Colorado with thousands of water users. These complementary and systematic experiments are aimed at understanding: How are various uncertain stressors (e.g., climate change, demand growth) affecting the diverse water users of this basin in terms of water shortage? What are the key drivers of this shortage for each user? Methods and results from this work are used to address additional questions on the ability of adaptation to modulate the effects of these uncertain drivers, and on their compounding effects across spatial scales and through sectoral interactions.

Hadjimichael, Antonia↗
DOE OSTI2020

Limiting the number of quantisation levels of a harmonic lens as a method for improving the quality of the generated image

The characteristics (modulation transfer functions) of harmonic lenses made by direct laser patterning of resist are experimentally studied. The influence of technological errors in the manufacture of lenses on the formation of the point spread function is modelled for harmonic lenses with 32 and 256 quantisation levels. Direct laser writing is used to produce lenses with these numbers of levels. It is experimentally shown that the modulation transfer function of the harmonic lens with 32 quantisation levels is significantly greater at high spatial frequencies (50 mm{sup −1}). (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

JuliaOceanWaves

SAND2023-05107O JuliaOceanWaves is a collection of packages and functions for modeling wave energy converters. The open-source software is designed to be used by the wave energy community to model new concepts, perform design optimization, and more. Capabilities include: • A representation of ocean wave spectra and input/output (e.g. read from National Oceanic and Atmospheric Administration buoys) and post-processing functionalities; • A solver for the linear potential flow radiation and diffraction equations for wave forcing on floating structures. • Solving the floating body linear dynamics in the frequency domain. Future additions to the software will include solving non-linear floating body dynamics in the time-domain through time-marching Ordinary Differential Equation solvers and the pseudo-spectral optimization method. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Michelen Strofer, Carlos↗
DOE OSTI2021

Alkylation of monomeric, dimeric, and polymeric lignin models through carbon-hydrogen activation using Ru-catalyzed Murai reaction

In this study, we have assessed directed carbon-hydrogen activation (CHA) for alkylation of monomeric, dimeric, and polymeric lignin models using Murai's catalyst [RuH 2 (CO)(PPh 3 ) 3 ]. Based on related work from our laboratory showing that isolated organosolv lignin bears benzylic directing groups ideal for CHA reactions, this approach could offer new methodology for the valorization of biorefinery lignin. Monomeric and dimeric models bearing a keto group at the benzylic position undergo Ru-catalyzed alkylation in good to excellent yield. Similarly, models bearing a benzylic OH group also undergo alkylation via a tandem oxidation/alkylation process enabled by the Ru catalyst. Polymeric models show low levels of functionalization as a result of the poor solubility of the starting polymer. With unsymmetrical models, functionalization occurs first at the least sterically hindered ortho-site, but a subsequent alkylation, leading to disubstituted products can occur at the more sterically hindered site, leading to hexasubstituted arenes. The reaction shows sensitivity to free phenolic OH groups, which appears to reduce the yield in some reactions, and is also a contributing factor to the low yields observed with polymeric lignin models. Finally, combining CHA methodology with lignin isolation technology able to introduce appropriate directing groups for catalytic functionalization will form the basis for improved conversion of lignin to high value chemical products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗