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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Experimental and computational design tools for industrial drying processes: Challenges in process‐limit prediction

Abstract The coating and drying of inks and slurries are important steps to manufacture a plethora of products. Drying processes, particularly, comprise energy‐intensive steps that affect product cost and quality. Prior work has highlighted failures of various multicomponent diffusivity models to conserve mass in dryer modeling and challenges in predicting process limits given variability in published values of key thermodynamic parameters. Herein, we develop a computational model and benchtop drying experiments to investigate these concerns for drying polymer‐laden coatings. Model predictions of process limits in a single‐zone drying oven demonstrate that published variability in Flory–Huggins parameter yields large variations in predicted operating temperatures above which blistering occurs. This indicates that caution should be exercised when choosing approaches to obtain or predict the Flory–Huggins parameter, and that both benchtop drying experiments and a set of additional experiments, such as sorption experiments, are needed to fully characterize and optimize a given drying process.

Parrish, Chance↗
DOE OSTI2023

Design, scaling and cost evaluations of circulating fluidized-bed systems for biomass pyrolysis

To generate updated and transparent capital cost estimates for biomass fast pyrolysis equipment, refinery fluidized catalytic cracking design and sizing principles are examined and extended to pyrolysis of woody biomass. Capital costs for the sized equipment are estimated with process-industry software. A one-dimensional flow simulation with pyrolysis kinetics is leveraged to validate the fluidization conditions and thermal energy balance. After successful sizing and a system cost estimate of $\$$2.8 M (in 2016 US$\$$) at the biorefinery scale of 1000 metric tons per day (MTD), these methods were exercised for even smaller equipment at the distributed pyrolysis scale with modifications to the process design constraints, and not directly comparable with the 1000 MTD case, arriving at capital cost estimates of $\$$1.2 M for a 500 ton/day system and $\$$0.9 M for a 200 ton/day system. Here in this work, It is noted that this work only estimates purchased equipment costs at the ±50% accuracy level; there are significant other custom factors applicable to each installation based on location, maturity, scale, complexities during installation, engineering and licensing costs, etc. that need to be added on to these estimates to derive investment costs.

09 BIOMASS FUELS↗
DOE OSTI2023

A step towards the final frontier: Lessons learned from acceptance testing of the first HPE/Cray EX 3000 system at ORNL

Summary In this article, we summarize the deployment of the Air Force Weather (AFW) HPC11 system at Oak Ridge National Laboratory (ORNL) including the process followed to successfully complete acceptance testing of the system. HPC11 is the first HPE/Cray EX 3000 system that has been successfully released to its user community in a federal facility. HPC11 consists of two identical 800‐node supercomputers, Fawbush and Miller, with access to two independent and identical lustre parallel file systems. HPC11 is equipped with Slingshot 10 interconnect technology and relies on the HPE Performance Cluster Manager software for system configuration. ORNL has a clearly defined acceptance testing process used to ensure that every new system deployed can provide the necessary capabilities to support user workloads. We worked closely with HPE and AFW to develop a set of tests that used the United Kingdom's Meteorological Office's Unified Model and 4‐dimensional variational data assimilation. We also included benchmarks and applications from the Oak Ridge Leadership Computing Facility portfolio to fully exercise the HPE/Cray programming environment and evaluate the functionality and performance of the system. Acceptance testing of HPC11 required parallel execution of each element on Fawbush and Miller. In addition, careful coordination was needed to ensure successful acceptance of the newly deployed lustre file systems alongside the compute resources. In this work, we present test results from specific system components and provide an overview of the issues identified, challenges encountered, and the lessons learned along the way.

Melesse Vergara, Verónica G.↗
DOE OSTI2024

h5bench: A unified benchmark suite for evaluating HDF5 I/O performance on pre‐exascale platforms

Summary Parallel I/O is a critical technique for moving data between compute and storage subsystems of supercomputers. With massive amounts of data produced or consumed by compute nodes, high‐performant parallel I/O is essential. I/O benchmarks play an important role in this process; however, there is a scarcity of I/O benchmarks representative of current workloads on HPC systems. Toward creating representative I/O kernels from real‐world applications, we have created h5bench , a set of I/O kernels that exercise hierarchical data format version 5 (HDF5) I/O on parallel file systems in numerous dimensions. Our focus on HDF5 is due to the parallel I/O library's heavy usage in various scientific applications running on supercomputing systems. The various tests benchmarked in the h5bench suite include I/O operations (read and write), data locality (arrays of basic data types and arrays of structures), array dimensionality (one‐dimensional arrays, two‐dimensional meshes, three‐dimensional cubes), I/O modes (synchronous and asynchronous). In this paper, we present the observed performance of h5bench executed along several of these dimensions on existing supercomputers (Cori and Summit) and pre‐exascale platforms (Perlmutter, Theta, and Polaris). h5bench measurements can be used to identify performance bottlenecks and their root causes and evaluate I/O optimizations. As the I/O patterns of h5bench are diverse and capture the I/O behaviors of various HPC applications, this study will be helpful to the broader supercomputing and I/O community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

On the Sensitivity to Density-Functional Approximations for CO Binding Energies of Single-Atom Catalysts in Nitrogen-Doped Graphene

Density functional theory (DFT) methods are the working horse in screening new catalytic materials. They are widely used to predict trends in binding energies, which are then used to compare the activity of different materials. Here, the binding strength of CO is an important descriptor to the CO 2 reduction catalytic activity of the single transition metal atoms embedded on nitrogen-doped graphene (TM/NG). In this work, however, we show that CO binding strengths in different TM/NG has very different sensitivity to DFT methods. Specifically, Fe/NG CO binding energy changes dramatically with the percentage of exact exchange in the functional; Co/NG does less so, while Ni/NG nearly has no change. Such varying behaviors is a direct result of different local spin configurations, similar to the performance of DFT methods for metal porphyrin complexes. Therefore, caution should be exercised when using DFT binding energies for quantitative predictions in TM/NG single atom catalysis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Estimating mortality rates among passerines caught for ringing with mist nets using data from previously ringed birds

Abstract Mist netting is the most commonly used method for catching birds for scientific ringing, but despite decades of use, there have been few attempts to quantify the associated potential risks to the individuals caught. Any incidence of mortality through capture and handling, however low, is of potential ethical concern and may also introduce biases into the data. We estimate the mortality rate associated with capture of previously ringed (recaptured) passerines from the British and Irish Ringing Scheme (c. 1.5 million records) caught using mist nets. The importance of species, age, mass, month, time, previous captures, and an index of predator occurrence was tested using generalized linear mixed‐effects models. The average mortality rate was 0.0011, most of which was reported to occur before the individuals had been extracted from the nets (c. 70% of incidents). Juveniles appeared to be at higher risk and the incidence of predation from mist nets was seasonal, with increased risk during the winter. Species differed in their reported mortality rates with the apparent risk being greatest for Chiffchaff Phylloscopus collybita (0.0029) and Bullfinch Pyrrhula pyrrhula (0.0027). To improve our understanding (and hence minimize risk in future), we recommend collecting more complete data on incidences of mortality, and also injuries; exercising increased care when the species we have identified as being at greater risk are likely to be captured, and ensuring there are robust procedures for the checking of nets (as most reported incidents of mortality occur before handling). We also recommend that all Ringing Schemes should collate and make available data on capture‐related mortality. Overall rates of mortality associated with capture, although, were low and support the use of mist netting as a safe capture technique, without undue bias from mortality, when used by appropriately trained individuals.

Clewley, Gary D.↗
DOE OSTI2020

Evolution of Electric Sector Water Use Under Alternative Electricity Futures

Increasing competition for water resources in the United States could create future challenges for allocating and using thermal cooling water in the U.S. electric power sector. While thermal power plant retirements and the growth of wind and solar technologies can reduce national aggregate power sector cooling water use, local water constraints and growing demand for agricultural or municipal supply could create greater needs for higher-cost alternative water supplies such as groundwater or recycled wastewater. For some regions, these incentives could change future electricity planning and operational decisions. These relationships and impacts are studied here using the National Renewable Energy Laboratory (NREL) Regional Energy Deployment System (ReEDS), a national electric sector planning model that has recently been upgraded to include a highly detailed representation of thermal cooling water demand and supply. Thermal power technologies are differentiated by both cooling technology and water source type to track and constrain thermal cooling water use in a way that incorporates both physical and legal water considerations in the United States. This capability is exercised under a range of electricity sector futures with alternative technology costs, fuel prices, and water constraints to illustrate ways that U.S. electric sector water use could evolve under uncertain future electric sector drivers. In exploring changes to regional generation and transmission planning and operation, water requirements, and cost, we highlight the environmental and economic impacts of future power sector water decisions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2013

Assessment of Uncertainty in Cloud Radiative Effects and Heating Rates through Retrieval Algorithm Differences: Analysis using 3-years of ARM data at Darwin, Australia

Ground-based radar and lidar observations obtained at the Department of Energy’s Atmospheric Radiation Measurement Program’s Tropical Western Pacific site located in Darwin, Australia are used to retrieve ice cloud properties in anvil and cirrus clouds. Cloud microphysical properties derived from four different retrieval algorithms (two radar-lidar and two radar only algorithms) are compared by examining mean profiles and probability density functions of effective radius (Re), ice water content (IWC), extinction, ice number concentration, ice crystal fall speed, and vertical air velocity. Retrieval algorithm uncertainty is quantified using radiative flux closure exercises. The effect of uncertainty in retrieved quantities on the cloud radiative effect and radiative heating rates are presented. Our analysis shows that IWC compares well among algorithms, but Re shows significant discrepancies, which is attributed primarily to assumptions of particle shape. Uncertainty in Re and IWC translates into sometimes-large differences in cloud radiative effect (CRE) though the majority of cases have a CRE difference of roughly 10 W m-2 on average. These differences, which we believe are primarily driven by the uncertainty in Re, can cause up to 2 K/day difference in the radiative heating rates between algorithms.

algorithm↗
DOE OSTI2019

The future of legume genetic data resources: Challenges, opportunities, and priorities

Abstract Legumes, comprising one of the largest, most diverse, and most economically important plant families, are the subject of vibrant research and development worldwide. Continued improvement of legume crops will benefit from the recent proliferation of genetic (including genomic) resources; but the diversity, scale, and complexity of these resources presents challenges to those managing and using them. A workshop held in March of 2019 addressed questions of data resources and priorities for the legumes. The workshop identified various needs and recommendations: (a) Develop strategies to effectively store, integrate, and relate genetic resources collected in different projects. (b) Leverage information collected across many legume species by standardizing data formats and ontologies, improving the state of metadata about datasets, and increasing use of the FAIR data principles. (c) Advocate for the critical role that curators exercise in integrating complex datasets into databases and adding high value metadata that enable downstream analytics and facilitate practical applications. (d) Implement standardized software and database development practices to best leverage limited developer time and expertise gained from the various legume (and other) species. (e) Develop tools and databases that can manage genetic information for the world's plant genetic resources, enabling efficient incorporation of important traits into breeding programs. (f) Centralize information on databases, tools, and training materials and establish funding streams to support training and outreach.

Bauchet, Guillaume J.↗
DOE OSTI2015

Predicting laser weld reliability with stochastic reduced-order models. Predicting laser weld reliability

Laser welds are prevalent in complex engineering systems and they frequently govern failure. The weld process often results in partial penetration of the base metals, leaving sharp crack-like features with a high degree of variability in the geometry and material properties of the welded structure. Furthermore, accurate finite element predictions of the structural reliability of components containing laser welds requires the analysis of a large number of finite element meshes with very fine spatial resolution, where each mesh has different geometry and/or material properties in the welded region to address variability. We found that traditional modeling approaches could not be efficiently employed. Consequently, a method is presented for constructing a surrogate model, based on stochastic reduced-order models, and is proposed to represent the laser welds within the component. Here, the uncertainty in weld microstructure and geometry is captured by calibrating plasticity parameters to experimental observations of necking as, because of the ductility of the welds, necking – and thus peak load – plays the pivotal role in structural failure. The proposed method is exercised for a simplified verification problem and compared with the traditional Monte Carlo simulation with rather remarkable results.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A fast and sensitive size-exclusion chromatography method for plasma extracellular vesicle proteomic analysis

Extracellular vesicles (EVs) carry diverse biomolecules derived from their parental cells, making their components excellent biomarker candidates. However, purifying EVs is a major hurdle in biomarker discovery since current methods require large amounts of samples, are time-consuming and typically have poor reproducibility. Here we describe a simple, fast, and sensitive EV fractionation method using size exclusion chromatography (SEC) on a fast protein liquid chromatography (FPLC) system. Our method uses a Superose 6 Increase 5/150, which has a bed volume of 2.9 mL. The FPLC system and small column size enable reproducible separation of only 50 µL of human plasma in 15 min. To demonstrate the utility of our method, we used longitudinal samples from a group of individuals who underwent intense exercise. A total of 838 proteins were identified, of which, 261 were previously characterized as EV proteins, including classical markers, such as cluster of differentiation (CD)9 and CD81. Quantitative analysis showed low technical variability with correlation coefficients greater than 0.9 between replicates. The analysis captured differences in relevant EV proteins involved in response to physical activity. Our method enables fast and sensitive fractionation of plasma EVs with low variability, which will facilitate biomarker studies in large clinical cohorts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Modelling the Fluctuations of Reactive Shock Waves in Heterogeneous Solid Explosives as Stochastic Processes

Although current phenomenological burn models are useful for describing the average or bulk reactive flow behaviour of heterogeneous explosives, one fundamental weakness inherent to these models is the loss of detailed microstructural information at the scale of the calculation. In order to include the effects of the microstructure, and in particular the underlying material heterogeneities that influence the build-up to detonation, a new paradigm is put forth for modelling sub-grid, reaction-induced fluctuations (i.e. “hot spots”) at the continuum level. This modelling approach assumes that the reaction rate is stochastic, rather than deterministic, and it uses Langevin-type equations with a mathematical framework built upon Itô calculus and Lambourn's CIM model for shocked heterogeneous explosives. This approach follows directly from our previous letter, Ref. [1], and is inspired by the probability density function (pdf) methods used in turbulent reactive flows. Here, the stochastic burn model is derived, implemented, and exercised far beyond what has been shown in previous work. New hydrocode simulation results demonstrate the role of stochastic fluctuations during shock initiation; these fluctuations are approximated by collections of discrete particles, that evolve with drift (i.e. deterministic) and diffusion (i.e. stochastic) coefficients. Furthermore, the particle values are propagated and averaged to calculate the heat release, yield strength, and material impedance in each computational cell. Hydrocode simulation results further show how the fluctuating hot spot energy may or may not be transmitted to the wave front, and result in a detonation wave-like structure. The fundamental stochastic nature of this model permits simulations to have varying outcomes with the same initial conditions; this allows for go/no-go estimation (e.g., marginal or failed detonations), which might possibly be calibrated using the statistical distributions from real materials. Mesoscale calculations of shocked heterogeneous explosives also show that these fluctuations are physically justified (i.e., Ref. [2]), and it is hypothesized that the pdf functions provide a link between the meso(grain) and continuum scales for practical engineering calculations. Hence, our approach is a paradigm shift for building efficient, reduced order continuum burn models, that represent the sub-grid stochastic behaviour of shocked heterogeneous solid explosives.

42 ENGINEERING↗
DOE OSTI2026

Physical Modeling and Design of a Nonvolatile Optically Gated High‐Power Diamond Transistor

In this work, we present the theory and modeling framework of a diamond optically gated junction field‐effect transistor (DOGFET). The device utilizes nitrogen substitutional centers in type‐1b diamond to optically modulate a p‐ boron doped diamond channel. Using sub‐gap lasers with intensities as low as 100 W/cm 2 , electrons are optically excited from substitutional nitrogen sites to the conduction band of the diamond substrate, thus enabling the optical gate to exercise control on modulating the space‐charge region at the junction and therefore the channel conductivity. We show that the device can deliver a current of 7 μA/μm, or equivalently 1750 A/cm 2 , while switching at a frequency greater than 100 kHz, in a form factor of 5 μm 2 . The breakdown voltage is found to be greater than 1850 V, with a breakdown field strength of ~13 MV/cm. Moreover, the device supports nonvolatile operation with a “memory effect” enabling single transistor state retention. The presented simulation framework provides a physically grounded insight into the limits and opportunities of optoelectronic diamond systems.

Engineering - Electronic and electrical engineerin↗
DOE OSTI2024

Implementation and Validation of a Generalized Actuator Disk Parameterization for Wind Turbine Simulations Within the FastEddy Model

ABSTRACT Fast and accurate large‐eddy simulation (LES) of the atmospheric boundary layer plays a crucial role in advancing wind energy research. Long‐duration wind farm studies at turbine‐resolving scales have become increasingly important to understand the intricate interactions between large wind farms and the atmospheric boundary layer. However, the prohibitive computational cost of these turbulence‐ and turbine‐resolving simulations has precluded such modeling to be exercised on a regular basis. To that end, we implement and validate the generalized actuator disk (GAD) model in the computationally efficient, graphics processing unit (GPU)–resident, LES model FastEddy. We perform single‐turbine simulations under three atmospheric stabilities (neutral, unstable, and stable) and compare them against observations from the Scaled Wind Farm Technology (SWiFT) facility and other LES codes from the recent Wakebench turbine wake model benchmark. Our idealized LES results agree well with observed wake velocity deficit and downstream recovery across stability regimes. Turbine response in terms of rotational speed, generated power, torque, and thrust coefficient are well predicted across stability regimes and are consistent with the LES results from the benchmark. The FastEddy simulations are found to be at least two orders of magnitude more efficient than the traditional CPU‐based LES models, opening the door for realistic LES simulations of full wind plants as a viable standard practice.

17 WIND ENERGY↗
DOE OSTI2017

Exploring the Promotion of Synthons of Choice: Halogen Bonding in Molecular Lanthanide Complexes Characterized via X-ray Diffraction, Luminescence Spectroscopy, and Magnetic Measurements

Promotion of a synthon of choice for the non-covalent assembly of lanthanide tectons represents both a noteworthy challenge and opportunity within Ln(III) hybrid materials. We have developed a system wherein some control can be exercised over supramolecular assembly and, as part of continued efforts to improve this process we have generated a family of ten new lanthanide (Ln = Sm 3+ -Lu 3+ )-2,4,6-trichlorobenzoic acid-1,10- phenanthroline molecular complexes. Delineation of criteria for promoting assembly via halogen based interactions was introduced previously and is refined herein based on the characterization of complexes 1-10 via single crystal X-ray diffraction. Direct comparison of means of supramolecular assembly for 1-10 with isostructural Ln-pchlorobenzoic acid-1,10-phenathroline analogues verifies that increasing the number of halogens at the periphery of a tecton is one route that increases the frequency of halogen bonding interactions. Additionally, solid-state visible and near-IR photoluminescence and luminescent lifetime data were collected for complexes 1 (Sm 3+ ), 2 (Eu 3+ ), 4 (Tb 3+ ), 5 (Dy 3+ ), 6 (Ho 3+ ), 7 (Er 3+ ), and 9 (Yb 3+ ) and characteristic emission was observed for all complexes except 6. Further, direct current magnetic susceptibility measurements were carried out for complexes 5 (Dy 3+ ) and 7 (Er 3+ ), and two slow magnetic relaxation processes were characterized using alternating current magnetic susceptibility measurements for 5.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Collaboration and Negotiation

Collaboration and Negotiation is a critical high-level function of an Autonomous Intelligent Cyber-Defense Agent (AICA) that enables communication among agents, central cyber C2, and human operators. Maintaining the Confidentiality, Integrity, and Availability (CIA) triad while achieving mission goals requires stealthy AICA agents to exercise: 1) minimal communication as needed for avoiding detection, 2) verification of information received with possibly limited resources, and 3) active learning during operations to address dynamic conditions. Moreover, negotiations to jointly identify and execute a Course of Action (COA) solution will require building consensus under distributed and/or decentralized multiagent settings with information uncertainties. This chapter presents algorithmic approaches for enabling the collaboration and negotiation function. Strengths and limitations of potential techniques are identified, and a representative example is illustrated. Recommendations for future development are also discussed.

Chatterjee, Samrat↗
DOE OSTI2013

Gamification for Measuring Cyber Security Situational Awareness

Cyber defense competitions arising from U.S. service academy exercises, offer a platform for collecting data that can inform research that ranges from characterizing the ideal cyber warrior to describing behaviors during certain challenging cyber defense situations. This knowledge could lead to better preparation of cyber defenders in both military and civilian settings. This paper describes how one regional competition, the PRCCDC, a participant in the national CCDC program, conducted proof of concept experimentation to collect data during the annual competition for later analysis. The intent is to create an ongoing research agenda that expands on this current work and incorporates augmented cognition and gamification methods for measuring cybersecurity situational awareness under the stress of cyber attack.

Cyber Defense Competitions, CCDC, cyber defender, ↗
DOE OSTI2022

On extraction of twist-two Compton form factors from DVCS observables through harmonic analysis

We investigate the exercise of locally extracting the real and imaginary parts of the four twist-2 Compton form factors (CFFs) {$\mathcal{H,E,\tilde H,\tilde E}$} which arise in the deeply virtual Compton scattering (DVCS) process e + p → e + p + y. Neglecting dynamical higher-twist contributions, we find that there are a sufficient number of DVCS observables and degrees of freedom to extract all 8 leading quantities model-independently, exploiting the azimuthal dependence of the absolute cross sections across all possible beam and target polarizations at a common kinematical point in {Q, t,x b , y}. As an example, for typical JLab lab-frame kinematics, we simplify the reduced DVCS observables to their dominant terms, providing a sufficient number of equations for local determination of the twist-2 CFFs. We demonstrate the feasibility using harmonic fitting to both cross sections and beam spin asymmetries with both real and pseudo-data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

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