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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Exploration of PG&E Auto DR Incentive Options (Final Project Report)

Demand Response programs offer incentives to customers to modify energy use during times of peak demand. There is a growing trend toward automating demand response. The market benefits from the use of common communication standards to facilitate automation because it allows communication and control companies to build technology using common protocols that reduces the cost of integrating ADR technologies into buildings. Common communication standards also allow electricity providers to build common platforms to communicate with customer or aggregator end-use equipment. This report considers strategies for increasing the use of automated DR technology for residential and small and medium business (SMB) customers within the Pacific Gas and Electric (PG&E) service territory. PG&E is interested in designing new incentive structures for automated DR equipment. In developing these new structures, it is important to understand the incremental cost of the automated demand response (ADR) communication technology. This technology is usually imbedded in end-use controls to communicate with an end-use device. Standards based ADR technologies require that the control system have the ability to communicate using an open standard communication protocol, usually either Open Automated Demand Response (OpenADR, certification for which is available through the OpenADR Alliance) or Smart Energy Profile.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1974

Decomposition-aggregation stability analysis of the spinning Skylab

Stability of an 11-th order linear model of the spinning Skylab is determined by the decomposition-aggregation method based upon the comparison principle and vector Liapunov functions. To reduce the inherent conservativeness of the method an optimization problem is formulated and resolved producing the optimum comparison system. The system provides the best estimate of the stability region of the important structural parameter - asymmetry in the boom settings.

Cuk, S. M.↗
DOE OSTI2017

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters: Preprint

Given that next-generation infrastructures will contain large numbers of grid-connected inverters and these interfaces will be satisfying a growing fraction of system load, it is imperative to analyze the impacts of power electronics on such systems. However, since each inverter model has a relatively large number of dynamic states, it would be impractical to execute complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the point of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loop for grid synchronization. We outline a structure-preserving reduced-order inverter model for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. That is, we show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as an individual inverter in the paralleled system. Numerical simulations validate the reduced-order models.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Nickel(ii) complexes based on dithiolate–polyamine binary ligand systems: crystal structures, hirshfeld surface analysis, theoretical study, and catalytic activity study on photocatalytic hydrogen generation

To ascertain the influence of binary ligand systems [1,1-dicyanoethylene-2,2-dithiolate (i-mnt -2 ) and polyamine {tetraen = tris(2-aminoethyl)amine, tren = diethylene triamine and opda = o-phenylenediamine}] on the coordination modes of the Ni(II) metal center and resulting supramolecular architectures, a series of nickel(II) thiolate complexes [Ni(tetraen)(i-mnt)](DMSO) (1), [Ni 2 (tren) 2 (i-mnt) 2 ] (2), and [Ni 2 (i-mnt) 2 (opda) 2 ] n (3) have been synthesized in high yield in one step in water and structurally characterized by single crystal X-ray crystallography and spectroscopic techniques. X-ray diffraction studies disclose the diverse i-mnt -2 coordination to the Ni +2 center in the presence of active polyamine ligands, forming a slightly distorted octahedral geometry (NiN 4 S 2 ) in 1, square planar (NiS 4 ) and distorted octahedral geometries (NiN 6 ) in the bimetallic co-crystallized aggregate of cationic [Ni(tren) 2 ] +2 and anionic [Ni(i-mnt) 2 ] -2 in 2, and a one dimensional (1D) polymeric chain along the [100] axis in 3, having consecutive square planar (NiS 4 ) and octahedral (NiN 6 ) coordination kernels. The N–H···O, N–H···S, N–H···N, N–H···S, N–H···N, and N–H···O type hydrogen bonds stabilize the supramolecular assemblies in 1, 2, and 3 respectively imparting interesting graph-set-motifs. The molecular Hirshfeld surface analyses (HS) and 2D fingerprint plots were utilized for decoding all types of non-covalent contacts in the crystal networks. Atomic HS analysis of the Ni +2 centers reveals significant Ni–N metal–ligand interactions compared to Ni–S interactions. We have also studied the unorthodox interactions observed in the solid state structures of 1–3 by QTAIM and NBO analyses. Moreover, all the complexes proved to be highly active water reduction co-catalysts (WRC) in a photo-catalytic hydrogen evolution process involving iridium photosensitizers, wherein 2 and 3 having a square planar arrangement around the nickel center(s) – were found to be the most active ones, achieving 1000 and 1119 turnover numbers (TON), respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Light Water Reactor Sustainability Program Interrogation of Alkali-Silica Reaction Degraded Concrete Samples using Acoustic and Thermal Techniques to Support Development of a Structural Health Monitoring Framework

Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Health monitoring of concrete structures is performed to understand the current condition of a structure based on heterogeneous measurements and then produce high-confidence actionable information regarding structural integrity. This information can then be used to support operational and maintenance decisions. The proposed diagnosis and prognosis framework consists of four elements: health monitoring, data analytics, uncertainty quantification, and prognosis. The objectives of this ongoing research project focuses on health monitoring and data analytics of concrete slab cast, which is cured using four pockets of reactive aggregates: pure silica, wells, placitas, and spratt. A controlled concrete slab with four aggregates is cast at Vanderbilt University in representative conditions to accelerate degradation due to alkali-silica reaction (ASR). Four nondestructive evaluation (NDE) techniques (thermography, mechanical deformation measurements, nonlinear impact resonance-acoustic spectroscopy, and vibro-acoustic modulation) are used to examine the degraded concrete slab. Heterogeneous data from these techniques are analyzed for assessing ASRrelated degradation in concrete samples. In addition, this report discusses thermography assessment of three cement bricks cured under different conditions to accelerate ASR-related degradation. The application of the digital image correlation technique to study ASR-related degradation on a large concrete sample at the University of Tennessee Knoxville is discussed and initial observations are presented in this report. The results from the data analysis of the NDE techniques on concrete slab cured at Vanderbilt University are discussed in detail in this report. The major outcome of the analysis suggests that the nonlinear impact resonance acoustic spectroscopy is able to detect potential degradation in a concrete slab but is unable to locate or isolate the degradation. Alternatively, the vibro-acoustic technique is able to detect degradation and locate the damage in the concrete slab cast. The outcomes supports development of a structural health monitoring framework.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Role of Intermolecular Interactions in Deep Eutectic Solvents for CO 2 Capture: Vibrational Spectroscopy and Quantum Chemical Studies

Recent research and reviews on CO 2 capture methods, along with advancements in industry, have highlighted high costs and energy-intensive nature as the primary limitations of conventional direct air capture and storage (DACS) methods. In response to these challenges, deep eutectic solvents (DESs) have emerged as promising absorbents due to their scalability, selectivity, and lower environmental impact compared to other absorbents. However, the molecular origins of their enhanced thermal stability and selectivity for DAC applications have not been explored before. Therefore, the current study focuses on a comprehensive investigation into the molecular interactions within an alkaline DES composed of potassium hydroxide (KOH) and ethylene glycol (EG). Combining Fourier transform infrared (FT-IR) and quantum chemical calculations, the study reports structural changes and intermolecular interactions induced in EG upon addition of KOH and its implications on CO 2 capture. Experimental and computational spectroscopic studies confirm the presence of noncovalent interactions (hydrogen bonds) within both EG and the KOH-EG system and point to the aggregation of ions at higher KOH concentrations. Additionally, molecular electrostatic potential (MESP) surface analysis, natural bond orbital (NBO) analysis, quantum theory of atoms-in-molecules (QTAIM) analysis, and reduced density gradient-noncovalent interaction (RDG-NCI) plot analysis elucidate changes in polarizability, charge distribution, hydrogen bond types, noncovalent interactions, and interaction strengths, respectively. Evaluation of explicit and hybrid models assesses their effectiveness in representing intermolecular interactions. This research enhances our understanding of molecular interactions in the KOH-EG system, which are essential for both the absorption and desorption of CO 2 . The study also aids in predicting and selecting DES components, optimizing their ratios with salts, and fine-tuning the properties of similar solvents and salts for enhanced CO 2 capture efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Solvent-Mediated Control of Nanocellulose Dispersion: An Integrated Computational and Experimental Investigation

Fibrillated cellulose derived from forestry feedstocks represents a renewable and high-strength materials platform for circular bioeconomies. However, its practical implementation is hindered by the irreversible aggregation of nanocellulose architectures, including cellulose nanofibers (CNFs). Solvent-based dispersion offers a simple and practical route to prevent CNF aggregation. Here, in this work, we integrate classical and enhanced sampling molecular dynamics (MD) simulations with experimental suspension rheology and atomic force microscopy (AFM) to elucidate how solvent environments tune CNF–CNF interactions and dispersion stability. CNF–CNF contact free energies computed from MD simulations reveal reduced aggregation in acetone/water, γ-valerolactone (GVL)/water, and tetrahydrofuran (THF)/water and pure acetone compared with pure water, reflecting stronger CNF-solvent relative to inter-CNF interactions. Correspondingly, CNF-solvent suspensions in these solvent systems exhibit stronger inter-fibril network structures and enhanced recovery compared to water, indicating improved CNF-solvent affinity. Liquid cell AFM imaging in acetone–water mixtures and in pure acetone further confirm the presence of well-dispersed CNFs. By combining multiscale computation with targeted experiments, this study establishes a rational framework for solvent design to achieve stable nanocellulose dispersions for high-strength biobased materials and efficient bioenergy conversion.

cellulose↗
DOE OSTI2022

Relaxation dynamics of deformed polymer nanocomposites as revealed by small-angle scattering and rheology

Here, the relaxation dynamics of polystyrene (PS)/silica nanocomposites after a large step deformation are studied by a combination of small-angle scattering techniques and rheology. Small-angle X-ray scattering measurements and rheology show clear signatures of nanoparticle aggregation that enhances the mechanical properties of the polymer nanocomposites (PNCs) in the linear viscoelastic regime and during the initial phase of stress relaxation along with accelerated relaxation dynamics. Small-angle neutron scattering experiments under the zero-average-contrast condition reveal, however, smaller structural anisotropy in the PNCs than that in the neat polymer matrix, as well as accelerated anisotropy relaxation. In addition, the degrees of anisotropy reduction and relaxation dynamics acceleration increase with increasing nanoparticle loading. These results are in sharp contrast to the prevailing viewpoint of enhanced molecular deformation as the main mechanism for the mechanical enhancement in PNCs. Furthermore, the observed acceleration of stress relaxation and reduction in structural anisotropy point to two types of nonlinear effects in the relaxation dynamics of PNCs at large deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces

We consider a steady-state (but transient) situation in which a warm dense aggregate is a two-temperature system with equilibrium electrons at temperature Te, ions at Ti, and Te ≠ Ti. Such states are achievable by pump–probe experiments. For warm dense hydrogen in such a two-temperature situation, we investigate nuclear quantum effects (NQEs) on structure and thermodynamic properties, thereby delineating the limitations of ordinary ab initio molecular dynamics. We use path integral molecular dynamics (PIMD) simulations driven by orbital-free density functional theory (OFDFT) calculations with state-of-the-art noninteracting free-energy and exchange-correlation functionals for the explicit temperature dependence. We calibrate the OFDFT calculations against conventional (explicit orbitals) Kohn–Sham DFT. We find that when the ratio of the ionic thermal de Broglie wavelength to the mean interionic distance is larger than about 0.30, the ionic radial distribution function is meaningfully affected by the inclusion of NQEs. Moreover, NQEs induce a substantial increase in both the ionic and electronic pressures. This confirms the importance of NQEs for highly accurate equation-of-state data on highly driven hydrogen. For Te > 20 kK, increasing Te in the warm dense hydrogen has slight effects on the ionic radial distribution function and equation of state in the range of densities considered. In addition, we confirm that compared with thermostatted ring-polymer molecular dynamics, the primitive PIMD algorithm overestimates electronic pressures, a consequence of the overly localized ionic description from the primitive scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Polarimetric Signatures in Landfalling Tropical Cyclones

Polarimetric radar observations from the NEXRAD WSR-88D operational radar network in the contiguous United States, routinely available since 2013, are used to reveal three prominent microphysical signatures in landfalling tropical cyclones: 1) hydrometeor size sorting within the eyewall convection, 2) vertical displacement of the melting layer within the inner core, and 3) dendritic growth layers within stratiform regions of the inner core. Size sorting signatures within eyewall convection are observed with greater frequency and prominence in more intense hurricanes, and are observed predominantly within the deep-layer environmental wind shear vector-relative quadrants that harbor the greatest frequency of deep convection (i.e., downshear and left-of-shear). Melting-layer displacements are shown that exceed 1 km in altitude compared to melting-layer altitudes in outer rainbands and are complemented by analyses of archived dropsonde data. Dendritic growth and attendant snow aggregation signatures in the inner core are found to occur more often when echo-top altitudes are low (≤10 km MSL), nearer the -15°C isotherm commonly associated with dendritic growth. These signatures, uniquely observed by polarimetric radar, provide greater insight into the physical structure and thermodynamic characteristics of tropical cyclones, which are important for improving rainfall estimation and the representation of tropical cyclones in numerical models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Dissipational galaxy formation - Confrontation with observations

An exploration is presented of the hypothesis that a protogalaxy consists of an aggregate of interacting gas clouds which undergo mergers with neighboring systems, as envisaged by both the hierarchical clustering and fragmentation schemes of galaxy formation. Both gaseous dissipation and violet relaxation play fundamental roles in this galaxy formation model, in order to account for such diverse structural and dynamical properties of spheroidal galaxies as velocity anisotropy and metallicity gradients. Protogalaxy mergers during the initial stages of galaxy clustering can account for the observed spatial distribution of spiral, S0, and elliptical galaxies, and galaxy formation can occur slowly and at late epochs, since the time scale for disk formation is less than about 10 to the 10th years.

Silk, J.↗
DOE OSTI2019

Revisiting the Growth Mechanism of Hierarchical Semiconductor Nanostructures: The Role of Secondary Nucleation in Branch Formation

Although advances in synthesizing hierarchical semiconductor materials, there have been few studies on the fundamental nucleation mechanisms to explain the origins of such complex structures. Resolving these nucleation and growth pathways is very difficult and time consuming, but is critical for developing predictive synthetic capabilities for the synthesis and applications of new materials. In this paper, we use state-of-the-art in-situ liquid phase scanning electron microscopy (SEM) and high-resolution transmission electron microscopy in combination of classical Density Functional Theory (cDFT) to study the nucleation of highly-branched wurtzite ZnO nanostructures via a facile, room temperature aqueous synthesis route. Using a range of precursor concentrations, we systematically vary their hierarchical organization. In situ liquid phase SEM demonstrates that all branches form through secondary nucleation and grow by classical processes. Neither random aggregation nor oriented attachment is observed. cDFT results imply the morphological evolution with increasing [Zn 2+ ] arises from an interplay between rising thermodynamic driving force, which promotes branch number and variability of orientation, and increasing barriers to interfacial transport due to ion correlation forces that alter the anisotropic kinetics of growth. Finally, these findings provide a quantitative picture of branching that sets to rest past controversies and advances efforts to decipher growth mechanisms of hierarchical structures in real solution environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Molecular interactions in short-chain perfluoroalkyl carboxylic acids and aqueous solutions

The presence of short-chain per- and polyfluoroalkyl substances in water poses a major health and environmental challenge. Here, we have performed high-energy small- and wide-angle X-ray scattering measurements on CF 3 [CF 2 ] n COOH (where n = 1, 2, 3 represents the chain length) and their aqueous solutions at 10% mole concentrations to characterize their molecular interactions at the atomic and nanometer length scales. The experimental wide-angle structure factors have been modelled using Empirical Potential Structural Refinement. The oxygen–oxygen partial X-ray pair distribution functions show that the coordination number between the hydroxyl oxygen on the acid and surrounding oxygen water molecules increases significantly with acid chain length, rising from 3.2 for n = 1 to 4.1 for n = 3. The small-angle scattering is dominated by a sharp, high-intensity peak at Q 1 ~ 0.2 Å -1 and a smaller peak at Q 2 = 1.2 Å -1 for n = 3, both of which decrease with decreasing chain length. The Q 2 peak is attributed to groups of adjacent non-bonded acid molecules, and Q 1 has contributions from both correlations between acid molecules and water–water interactions. In all cases, the models show nanoscale aggregation occurs in the form of denser channels of winding hydrogen-bonded chains, approximately 20 water molecules in length, surrounding clusters of acid molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Evidence for Reduced, Carbon-rich Regions in the Solar Nebula from an Unusual Cometary Dust Particle

Geochemical indicators in meteorites imply that most formed under relatively oxidizing conditions. However, some planetary materials, such as the enstatite chondrites, aubrite achondrites, and Mercury, were produced in reduced nebular environments. Because of large-scale radial nebular mixing, comets and other Kuiper Belt objects likely contain some primitive material related to these reduced planetary bodies. Here, we describe an unusual assemblage in a dust particle from comet 81P/Wild 2 captured in silica aerogel by the NASA Stardust spacecraft. The bulk of this ∼20 μ m particle is comprised of an aggregate of nanoparticulate Cr-rich magnetite, containing opaque sub-domains composed of poorly graphitized carbon (PGC). The PGC forms conformal shells around tiny 5–15 nm core grains of Fe carbide. The C, N, and O isotopic compositions of these components are identical within errors to terrestrial standards, indicating a formation inside the solar system. Magnetite compositions are consistent with oxidation of reduced metal, similar to that seen in enstatite chondrites. Similarly, the core–shell structure of the carbide + PGC inclusions suggests a formation via FTT reactions on the surface of metal or carbide grains in warm, reduced regions of the solar nebula. Together, the nanoscale assemblage in the cometary particle is most consistent with the alteration of primary solids condensed from a C-rich, reduced nebular gas. The nanoparticulate components in the cometary particle provide the first direct evidence from comets of reduced, carbon-rich regions that were present in the solar nebula.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Ordered Networks of Gold Nanoparticles Crosslinked by Dithiol-Oligomers

Here, controlled aggregation of nanoparticles into superlattices is a grand challenge in material science, where ligand based self–assembly is the dominant route. Here, the self–assembly of gold nanoparticles (AuNPs) that are crosslinked by water soluble oligo–(ethylene glycol)–dithiol (oEG–dithiol) is reported and their 3D structure by small angle X–ray scattering is determined. Surprisingly, a narrow region is found in the parameter space of dithiol linker–length and nanoparticle size for which the crosslinked networks form short–ranged FCC crystals. Using geometrical considerations and numerical simulations, the stability of the formed lattices is evaluated as a function of dithiol length and the number of connected nearest–neighbors, and a phase diagram of superlattice formation is provided. Identifying the narrow parameter space that allows crystallization facilitates focused exploration of linker chemical composition and medium conditions such as thermal annealing, pH, and added solutes that may lead to superior and more robust crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Implementation of a realistic artificial data generator for crash data generation

In this paper, a framework is outlined to generate realistic artificial data (RAD) as a tool for comparing different models developed for safety analysis. The primary focus of transportation safety analysis is on identifying and quantifying the influence of factors contributing to traffic crash occurrence and its consequences. The current framework of comparing model structures using only observed data has limitations. With observed data, it is not possible to know how well the models mimic the true relationship between the dependent and independent variables. Further, real datasets do not allow researchers to evaluate the model performance for different levels of complexity of the dataset. RAD offers an innovative framework to address these limitations. Hence, we propose a RAD generation framework embedded with heterogeneous causal structures that generates crash data by considering crash occurrence as a trip level event impacted by trip level factors, demographics, roadway and vehicle attributes. Within our RAD generator we employ three specific modules: (a) disaggregate trip information generation, (b) crash data generation and (c) crash data aggregation. For disaggregate trip information generation, we employ a daily activity-travel realization for an urban region generated from an established activity-based model for the Chicago region. We use this data of more than 2 million daily trips to generate a subset of trips with crash data. For trips with crashes crash location, crash type, driver/vehicle characteristics, and crash severity. The daily RAD generation process is repeated for generating crash records at yearly or multi-year resolution. In conclusion, the crash databases generated can be employed to compare frequency models, severity models, crash type and various other dimensions by facility type - possibly establishing a universal benchmarking system for alternative model frameworks in safety literature.

42 ENGINEERING↗
DOE OSTI2018

Versatile Synthesis of Amine-Reactive Microgels by Self-Assembly of Azlactone-Containing Block Copolymers

Relations between molecular design, chemical functionality, and stimulus-triggered response are important for a variety of applications of polymeric systems. In this paper, reactive amphiphilic block copolymers (BCPs) of poly(2-vinylpyridine)-block-poly(2-vinyl-4,4-dimethylazlactone) (PVP-b-PVDMA) were synthesized and assembled into microgels capable of incorporating functional amines. The composition of the PVP-b-PVDMA BCPs was varied to control the number of reactive sites in the spherical aggregates created by self-assembly of PVP-b-PVDMA BCPs in a 2-propanol/THF (v:v = 19:1) solvent mixture, which is selective for PVP. PVDMA and PVP segments were selectively cross-linked by 1,4-diaminobutane (DAB) or 1,4-diiodobutane (DIB) to fabricate core- and corona-cross-linked azlactone-containing microgels, respectively. Non-cross-linked aggregates of PVP-b-PVDMA and DIB-cross-linked microgels dissociate when exposed to THF, which is a good solvent for both blocks. However, the DAB-cross-linked BCP microgels swell in THF, suggesting the formation of a stable, three-dimensional network structure. Finally, because of their ability to be reactively modified in ways that allows their stability or disassembly characteristics to be tailored, these azlactone-containing BCP microgels provide an attractive platform for applications in a wide range of fields, including catalysis, imaging, molecule separation, and guest loading for targeted delivery.

36 MATERIALS SCIENCE↗