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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Predicting the evolution of biomass bulk density through feedstock preprocessing: Discrete element modeling, regression analysis, and pilot-scale validation

Bulk density is an important material property of biomass feedstocks, influencing handling, storage, transport costs, and conversion efficiency. In this study, predictive regression models for loose and tapped bulk densities of Alamo and Cave-in-Rock switchgrass are developed using a comprehensive dataset generated via calibrated bonded-sphere discrete element method (DEM) simulations. Here, a key contribution of this study is the use of a DEM-based approach, which correlates density with moisture content and particle size distribution parameters and enables analysis across a continuous particle size range, overcoming limitations of purely experimental data. For comparison, regression models are also developed using only experimental data from pilot-scale runs at the Biomass Feedstock National User Facility at Idaho National Laboratory. Validation against pilot-scale data showed reasonable prediction accuracy for both model types, particularly for smaller particle sizes (post-secondary grinding). While the experimental model showed slightly better performance matching the validation data in some cases, the DEM-based model benefits from a much larger dataset, reduced predictor multicollinearity, and continuous parameter coverage, highlighting the utility of validated simulation models for developing robust predictive tools for biomass preprocessing applications.

09 - BIOMASS FUELS↗
DOE OSTI2012

Palladium was supported on superparamagnetic nanoparticles: A magnetically recoverable catalyst for Heck reaction

Highlights: Black-Right-Pointing-Pointer Palladium-based heterogeneous catalyst was prepared facilely via the co-precipitation method. Black-Right-Pointing-Pointer The particles are nearly spherical in shape with an average size of 20 {+-} 1.0 nm. Black-Right-Pointing-Pointer The developed magnetic catalyst showed high activity for Heck reaction. Black-Right-Pointing-Pointer The catalyst was easily recovered from the reaction mixture with external magnetic field. Black-Right-Pointing-Pointer The catalytic efficiency for Heck reaction remains unaltered even after 6 repeated cycles. -- Abstract: A novel and high-performance palladium-based catalyst for Heck reaction was prepared easily by the co-precipitation method. The catalyst was characterized by transmission electron microscopy (TEM), X-ray powder diffraction (XRD), vibrating sample magnetometry (VSM), X-ray photoelectron spectroscopy (XPS) and atomic absorption spectrophotometry (AAS). The catalyst afforded a fast conversion of the 4-bromonitrobenzene to 4-nitrostilbene at a catalyst loading of 5 mol%, and the efficiency of the catalyst remains unaltered even after 6 repeated cycles. The excellent catalytic performance of the Pd/Fe{sub 3}O{sub 4} catalyst might be attributed to the enhanced synergistic effect between Pd nanoparticles and magnetite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Efficient Colorful Perovskite Solar Cells Using a Top Polymer Electrode Simultaneously as Spectrally Selective Antireflection Coating

Organometal halide perovskites have demonstrated excellent optoelectronic properties and have been used to demonstrate a variety of semiconductor devices. Colorful solar cells are desirable for photovoltaic integration in buildings and other aesthetically appealing applications. Yet, the realization of colorful perovskite solar cells is challenging because of their broad and large absorption coefficient that commonly leads to cells with dark-brown colors. Herein, for the first time, we report a simple and efficient strategy to achieve colorful perovskite solar cells by using the transparent conducting polymer (poly(3,4-ethylenedioxythiophene):poly- (styrenesulfonate), PEDOT:PSS) as a top electrode and simultaneously as an spectrally selective antireflection coating. Vivid colors across the visible spectrum are attained by engineering optical interference effects among the transparent PEDOT:PSS polymer electrode, the hole-transporting layer and the perovskite layer. The colored perovskite solar cells display power conversion efficiency values from 12.8 to 15.1% (from red to blue) when illuminated from the FTO glass side and from 11.6 to 13.8% (from red to blue) when illuminated from the PEDOT:PSS side. The new method offers an advanced solution for fabricating colorful perovskite solar cells with easy processing and high efficiency.

42 ENGINEERING↗
DOE OSTI2019

Thienopyrroledione-Based Photosensitizers as Strong Photoinduced Oxidants: Oxidation of Fe(bpy) 3 2+ in a >1.3 V Dye-Sensitized Solar Cell

The creation of visible light absorbing organic dyes as strong photoinduced oxidants is needed for many potential applications in energy production and storage. In order to access more positive potentials, the electron deficient thienopyrroledione building block is promising as a π-bridge combined with weak aryl-ether donor groups and the phenyl-cyanoacetic acid acceptor group. The thienopyrroledione (TPD) building block is compared to the ubiquitous benzothiadiazole (BTD) building block which was recently used in a dye-sensitized solar cell (DSC) device with >1.4 V photovoltage output. The variation in dye donor group is studied through UV-Vis absorption spectroscopy and electrochemical methods both in solution and on TiO2 films. The TPD building block resulted in a more positive ground state and excited state oxidation potential, a higher photocurrent (up to 3.5 mA/cm 2 ), and a higher power conversion efficiency (up to 2.9%) than a BTD analogue while retaining comparable photovoltages (~1.3 V versus ~1.4 V). Computational analysis was used to better understand the optical properties of the thienopyrroledione-based dyes showing overlap of orbitals at the TPD bridge in the S 0 and S 1 states. The dyes were analyzed in high voltage-DSC devices with a challenging to oxidize redox shuttle, [Fe(bpy) 3 ] 2+ , at 1.37 V versus NHE.

25 ENERGY STORAGE↗
DOE OSTI2016

Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

Transition metal-oxo centers in zeolites are known to be active in the conversion of methane to methanol. In this work, we examine this reaction over Fe-oxo sites in the zeolite SSZ-13. By comparing calculations for the fully periodic structure and a cluster for two different methods—the standard van der Waals corrected semilocal density functional PBE-D2 and ACFDT-RPA, which is a method where correlation is calculated fully nonlocally—we find that it is actually the confining environment in the zeolite that reduces the barrier for this reaction, by more than 50%, and we find that the two applied methods lead to qualitatively different ends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ultrafast Photoflash Synthesis of High-Entropy Oxide Nanoparticles

High-entropy metal oxides (HEOs) have recently received growing attention for broad energy conversion and storage applications due to their tunable properties. HEOs typically involve the combination of multiple metal cations in a single oxide lattice, thus bringing distinctive structures, controllable elemental composition, and tunable functional properties. Many synthesis methods for HEOs have been reported, such as solid-state reactions and carbon thermal shock methods. These methods frequently are energy-intensive or require relatively expensive heating equipment. In this work, we report an ultrafast photoflash synthesis method for HEO nanoparticles on diverse substrates. The energy input is provided by a commercial Xe photoflash unit, which triggers exothermic reactions to convert metal salt precursors to HEO nanoparticles within tens of milliseconds. The formation of HEO nanoparticles is attributed to the ultrafast heating (∼106 K/s) and cooling (∼105 K/s) rates of the photoflash and overall high temperature (>1000 K) during the ultrafast synthesis process. When the synthesized CoNiFeCrMn oxide (HEO) is tested as an oxygen evolution reaction electrocatalyst, it shows similar activity to similar materials prepared by other methods. We believe this photoflash synthesis provides a simple method for many others to synthesize diverse HEOs and explore their properties and potential applications.

exothermic reaction synthesis↗
DOE OSTI2015

Fabrication and characterization of photovoltaic devices based on perovskite compounds with TiO{sub 2} nanoparticles

Perovskite-type photovoltaic devices were fabricated by a spin-coating method using a mixture solution. The compact and meso-porous TiO{sub 2} of the solar cells were fabricated from TiO{sub 2} nanoparticles and sol, and the photovoltaic properties and microstructures were characterized. The conversion efficiencies were improved by the combination of TiO{sub 2} nanoparticles and sol. Current density was also improved by increasing numbers of spin-coatings of meso-porous TiO{sub 2}. Thick meso-porous TiO2 layers would assist the construction of perovskite layers and block of the leak current.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Numerical investigation of non-perturbative kinetic effects of energetic particles on toroidicity-induced Alfvén eigenmodes in tokamaks and stellarators

The resonant interaction of shear Alfvén waves with energetic particles is investigated numerically in tokamak and stellarator geometry using a non-perturbative MHD-kinetic hybrid approach. The focus lies on toroidicity-induced Alfvén eigenmodes (TAEs), which are most easily destabilized by a fast-particle population in fusion plasmas. While the background plasma is treated within the framework of an ideal-MHD theory, the drive of the fast particles, as well as Landau damping of the background plasma, is modelled using the drift-kinetic Vlasov equation without collisions. Building on analytical theory, a fast numerical tool, STAE-K, has been developed to solve the resulting eigenvalue problem using a Riccati shooting method. The code, which can be used for parameter scans, is applied to tokamaks and the stellarator Wendelstein 7-X. High energetic-ion pressure leads to large growth rates of the TAEs and to their conversion into kinetically modified TAEs and kinetic Alfvén waves via continuum interaction. To better understand the physics of this conversion mechanism, the connections between TAEs and the shear Alfvén wave continuum are examined. It is shown that, when energetic particles are present, the continuum deforms substantially and the TAE frequency can leave the continuum gap. The interaction of the TAE with the continuum leads to singularities in the eigenfunctions. To further advance the physical model and also to eliminate the MHD continuum together with the singularities in the eigenfunctions, a fourth-order term connected to radiative damping has been included. The radiative damping term is connected to non-ideal effects of the bulk plasma and introduces higher-order derivatives to the model. Thus, it has the potential to substantially change the nature of the solution. For the first time, the fast-particle drive, Landau damping, continuum damping, and radiative damping have been modelled together in tokamak- as well as in stellarator geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Theory, observations, and simulations of kinetic entropy in a magnetotail electron diffusion region

In this work, we examine velocity-space kinetic entropy, a spatially local measure of entropy for systems out of thermal equilibrium, during an encounter of an electron diffusion region at a magnetic reconnection site in Earth’s magnetotail by the Magnetospheric Multiscale (MMS) mission. We start by generalizing the theory of kinetic entropy to the case of non-uniform velocity space grids and transforming the equations into spheri- cal energy coordinates useful to experimental plasma detectors. The theory is then applied to MMS data and compared to particle-in-cell simulations of reconnection. We demonstrate that the entropy-based non-Maxwellianity measure from the MMS data is of sufficiently high precision to reliably identify non-Maxwellian distributions and therefore the measurements when kinetic effects are most significant. By comparing two different non-Maxwellian measures, we show that total entropy density suffers from “information loss” because it lacks a dependence on the velocity space grid, and so has lost information about how well a distribution function is resolved. Local velocity-space kinetic entropy density recovers this information. We quantify information loss and argue that the considerations needed to minimize it are crucial for instruments designed to measure distribution functions in situ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Excitons: Energetics and spatiotemporal dynamics

The concept of an exciton as a quasiparticle that represents collective excited states was originally adapted from solid-state physics and has been successfully applied to molecular aggregates by relying on the well-established limits of the Wannier exciton and the Frenkel exciton. However, the study of excitons in more complex chemical systems and solid materials over the past two decades has made it clear that simple concepts based on Wannier or Frenkel excitons are not sufficient to describe detailed excitonic behavior, especially in nano-structured solid materials, multichromophoric macromolecules, and complex molecular aggregates. In addition, important effects such as vibronic coupling, the influence of charge-transfer (CT) components, spin-state interconversion, and electronic correlation, which had long been studied but not fully understood, have turned out to play a central role in many systems. This has motivated new experimental approaches and theoretical studies of increasing sophistication. This article provides an overview of works addressing these issues that were published for A Special Topic of the Journal of Chemical Physics on ``Excitons: Energetics and spatio-temporal dynamics" and discusses their implications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

ON STAR FORMATION RATES AND STAR FORMATION HISTORIES OF GALAXIES OUT TO z {approx} 3

We compare multi-wavelength star formation rate (SFR) indicators out to z {approx} 3 in the GOODS-South field. Our analysis uniquely combines U to 8 {mu}m photometry from FIREWORKS, MIPS 24 {mu}m and PACS 70, 100, and 160 {mu}m photometry from the PEP, and H{alpha} spectroscopy from the SINS survey. We describe a set of conversions that lead to a continuity across SFR indicators. A luminosity-independent conversion from 24 {mu}m to total infrared luminosity yields estimates of L{sub IR} that are in the median consistent with the L{sub IR} derived from PACS photometry, albeit with significant scatter. Dust correction methods perform well at low-to-intermediate levels of star formation. They fail to recover the total amount of star formation in systems with large SFR{sub IR}/SFR{sub UV} ratios, typically occuring at the highest SFRs (SFR{sub UV+IR} {approx}> 100 M{sub sun} yr{sup -1}) and redshifts (z {approx}> 2.5) probed. Finally, we confirm that H{alpha}-based SFRs at 1.5 < z < 2.6 are consistent with SFR{sub SED} and SFR{sub UV+IR} provided extra attenuation toward H II regions is taken into account (A{sub V,neb} = A{sub V,continuum}/0.44). With the cross-calibrated SFR indicators in hand, we perform a consistency check on the star formation histories inferred from spectral energy distribution (SED) modeling. We compare the observed SFR-M relations and mass functions at a range of redshifts to equivalents that are computed by evolving lower redshift galaxies backward in time. We find evidence for underestimated stellar ages when no stringent constraints on formation epoch are applied in SED modeling. We demonstrate how resolved SED modeling, or alternatively deep UV data, may help to overcome this bias. The age bias is most severe for galaxies with young stellar populations and reduces toward older systems. Finally, our analysis suggests that SFHs typically vary on timescales that are long (at least several 100 Myr) compared to the galaxies' dynamical time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Rapid Analysis of Inorganic Species in Herbaceous Materials Using Laser-Induced Breakdown Spectroscopy [plus supplemental information]

Inorganic compounds in biomass, often referred to as ash, are known to be problematic in the thermochemical conversion of biomass to bio-oil or syngas and, ultimately, hydrocarbon fuels because they negatively influence reaction pathways, contribute to fouling and corrosion, poison catalysts, and impact waste streams. The most common ash-analysis methods, such as inductively coupled plasma-optical emission spectrometry/mass spectrometry (ICP-OES/MS), require considerable time and expensive reagents. Laser-induced breakdown spectroscopy (LIBS) is emerging as a technique for rapid analysis of the inorganic constituents in a wide range of biomass materials. This study compares analytical results using LIBS data to results obtained from three separate ICP-OES/MS methods for 12 samples, including six standard reference materials. Analyzed elements include aluminum, calcium, iron, magnesium, manganese, phosphorus, potassium, sodium, and silicon, and results show that concentrations can be measured with an uncertainty of approximately 100 parts per million using univariate calibration models and relatively few calibration samples. These results indicate that the accuracy of LIBS is comparable to that of ICP-OES methods and indicate that some acid-digestion methods for ICP-OES may not be reliable for Na and Al. These results also demonstrate that germanium can be used as an internal standard to improve the reliability and accuracy of measuring many elements of interest, and that LIBS can be used for rapid determination of total ash in biomass samples. Key benefits of LIBS include little sample preparation, no reagent consumption, and the generation of meaningful analytical data instantaneously.

09 BIOMASS FUELS↗
DOE OSTI2024

Thermoelectric properties of SnSe and SnSe 2 single crystals

Thermoelectric materials can serve for conversion between thermal and electrical energy. In the search for new thermoelectric materials, layered SnSe and SnSe 2 are promising candidates. Here we have successfully synthesized SnSe and SnSe 2 single crystals by the modified Bridgman method and studied their thermoelectric properties: thermopower (S), thermal conductivity (κ), and electrical conductivity (σ) in the temperature range between 2 K and 400 K, which are absent in the literature. In particular, the kink observed in the thermopower corresponds to the metallic-nonmetallic crossover temperature for both SnSe and SnSe 2 , reflecting their inherent electronic nature. Compared to SnSe 2 above 100 K, we find that SnSe exhibits higher electrical conductivity, higher thermopower, and lower thermal conductivity, thus resulting in the higher figure of merit. Hall effect measurements reveal that the Hall mobility in SnSe is an order higher than that in SnSe 2 , advancing its thermoelectric performance. These experimental results are supported by first principles calculations, which indicate that the inequivalent Sn-Se bonding lengths help improve the figure of merit of SnSe.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Cyclization strategies of meditopes: affinity and diffraction studies of meditope–Fab complexes

An overview of cyclization strategies of a Fab-binding peptide to maximize affinity. Recently, a unique binding site for a cyclic 12-residue peptide was discovered within a cavity formed by the light and heavy chains of the cetuximab Fab domain. In order to better understand the interactions that drive this unique complex, a number of variants including the residues within the meditope peptide and the antibody, as well as the cyclization region of the meditope peptide, were created. Here, multiple crystal structures of meditope peptides incorporating different cyclization strategies bound to the central cavity of the cetuximab Fab domain are presented. The affinity of each cyclic derivative for the Fab was determined by surface plasmon resonance and correlated to structural differences. Overall, it was observed that the disulfide bond used to cyclize the peptide favorably packs against a hydrophobic ‘pocket’ and that amidation and acetylation of the original disulfide meditope increased the overall affinity ∼2.3-fold. Conversely, replacing the terminal cysteines with serines and thus creating a linear peptide reduced the affinity over 50-fold, with much of this difference being reflected in a decrease in the on-rate. Other cyclization methods, including the formation of a lactam, reduced the affinity but not to the extent of the linear peptide. Collectively, the structural and kinetic data presented here indicate that small perturbations introduced by different cyclization strategies can significantly affect the affinity of the meditope–Fab complex.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Increasing the revenue from lignocellulosic biomass: Maximizing feedstock utilization

The production of renewable chemicals and biofuels must be cost- and performance- competitive with petroleum-derived equivalents to be widely accepted by markets and society. We propose a biomass conversion strategy that maximizes the conversion of lignocellulosic biomass (up to 80% of the biomass to useful products) into high-value products that can be commercialized, providing the opportunity for successful translation to an economically viable commercial process. Our fractionation method preserves the value of all three primary components: (i) cellulose, which is converted into dissolving pulp for fibers and chemicals production; (ii) hemicellulose, which is converted into furfural (a building block chemical); and (iii) lignin, which is converted into carbon products (carbon foam, fibers, or battery anodes), together producing revenues of more than $500 per dry metric ton of biomass. Once de-risked, our technology can be extended to produce other renewable chemicals and biofuels.

09 BIOMASS FUELS↗
DOE OSTI2013

Solar Technology Validation Project - Hualapai Valley Solar (Met Station): Cooperative Research and Development (Final Report)

Under this Agreement, NREL will work with Participant to improve concentrating solar power system performance characterizations. This work includes, but is not limited to, research and development of methods for acquiring renewable resource characterization information using site-specific measurements of solar radiation and meteorological conditions; collecting system performance data; and developing tools for improving the design, installation, operation, and maintenance of solar energy conversion systems. This work will be conducted at NREL and Participant facilities.

14 SOLAR ENERGY↗
DOE OSTI2013

Solar Technology Validation Project - Tri-State G&T: Cooperative Research and Development (Final Report)

Under this Agreement, NREL will work with Participant to improve concentrating solar power system performance characterizations. This work includes, but is not limited to, research and development of methods for acquiring renewable resource characterization information using site-specific measurements of solar radiation and meteorological conditions; collecting system performance data; and developing tools for improving the design, installation, operation, and maintenance of solar energy conversion systems. This work will be conducted at NREL and Participant facilities.

14 SOLAR ENERGY↗
DOE OSTI2013

Solar Technology Validation Project - Loyola Marymount University: Cooperative Research and Development (Final Report)

Under this Agreement, NREL will work with Participant to improve concentrating solar power system performance characterizations. This work includes, but is not limited to, research and development of methods for acquiring renewable resource characterization information using site-specific measurements of solar radiation and meteorological conditions; collecting system performance data; and developing tools for improving the design, installation, operation, and maintenance of solar energy conversion systems. This work will be conducted at NREL and Participant facilities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗