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Results for “Surface functionalization”

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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

IMFIT: A FAST, FLEXIBLE NEW PROGRAM FOR ASTRONOMICAL IMAGE FITTING

I describe a new, open-source astronomical image-fitting program called IMFIT, specialized for galaxies but potentially useful for other sources, which is fast, flexible, and highly extensible. A key characteristic of the program is an object-oriented design that allows new types of image components (two-dimensional surface-brightness functions) to be easily written and added to the program. Image functions provided with IMFIT include the usual suspects for galaxy decompositions (Sérsic, exponential, Gaussian), along with Core-Sérsic and broken-exponential profiles, elliptical rings, and three components that perform line-of-sight integration through three-dimensional luminosity-density models of disks and rings seen at arbitrary inclinations. Available minimization algorithms include Levenberg-Marquardt, Nelder-Mead simplex, and Differential Evolution, allowing trade-offs between speed and decreased sensitivity to local minima in the fit landscape. Minimization can be done using the standard χ{sup 2} statistic (using either data or model values to estimate per-pixel Gaussian errors, or else user-supplied error images) or Poisson-based maximum-likelihood statistics; the latter approach is particularly appropriate for cases of Poisson data in the low-count regime. I show that fitting low-signal-to-noise ratio galaxy images using χ{sup 2} minimization and individual-pixel Gaussian uncertainties can lead to significant biases in fitted parameter values, which are avoided if a Poisson-based statistic is used; this is true even when Gaussian read noise is present.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Kohn anomalies and phonon anharmonicity in iridium

Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, in this study, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the 𝐾 point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.

DFT↗
DOE OSTI2017

Quantum Corrections in Nanoplasmonics: Shape, Scale, and Material

The classical treatment of plasmonics is insufficient at the nanometer-scale due to quantum mechanical surface phenomena. Here, an extension of the classical paradigm is reported which rigorously remedies this deficiency through the incorporation of first-principles surface response functions—the Feibelman d parameters—in general geometries. Several analytical results for the leading-order plasmonic quantum corrections are obtained in a first-principles setting; particularly, a clear separation of the roles of shape, scale, and material is established. The utility of the formalism is illustrated by the derivation of a modified sum rule for complementary structures, a rigorous reformulation of Kreibig’s phenomenological damping prescription, and an account of the small-scale resonance shifting of simple and noble metal nanostructures.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Modeling scale-up of particle coating by atomic layer deposition

Atomic layer deposition (ALD) is a promising technique to functionalize particle surfaces for energy applications including energy storage, catalysis, and decarbonization. In this work, we present a set of models of ALD particle coating to explore the transition from lab scale to manufacturing. Our models encompass the main particle coating manufacturing approaches including rotary bed, fluidized bed, and continuously vibrating reactors. These models provide key metrics, such as throughput and precursor utilization, required to evaluate the scalability of ALD manufacturing approaches and their feasibility in the context of energy applications. Our results show that designs that force the precursor to flow through fluidized particles transition faster to a transport-limited regime where throughput is maximized. They also exhibit higher precursor utilization. In the context of continuous processes, our models indicate that it is possible to achieve self-extinguishing processes with almost 100% precursor utilization. A comparison with past experimental results of ALD in fluidized bed reactors shows excellent qualitative and quantitative agreement.

25 ENERGY STORAGE↗
DOE OSTI2023

Shifting Layer Heights for Closed-Loop Contours in Additive Manufacturing

Traditional slicing for 3D printing involves a planar cross-sectioning process to create layers. These layers are stacked one on top of the next representing a butt-joint, which is typically the weakest direction for loading a 3D printed part. Because the layers are printed sequentially, no material or reinforcement connects from one layer to the next. This clean layer line between layers is easy to break or separate. To fix this, the authors have implemented a new approach to shift the height of every other closed-loop contour toolpath such that a clean layer line no longer exists. This bead shifting approach involves moving every other contour by half a layer height, after the cross-sectioning step, so that a straight line cannot be drawn between layers. To maintain the original object geometry, a half height layer is printed for the first and last layer to create a flat top and bottom surface. This functionality has been implemented and tested as part of ORNL Slicer 2, an open-source toolpathing software package.

Roschli, Alex↗
DOE OSTI2022

Imidazolium-Type Anion Exchange Membranes for Improved Organic Acid Transport and Permselectivity in Electrodialysis

Most commercial anion exchange membranes (AEMs) deploy quaternary ammonium moieties. Alternative cation moieties have been explored in AEMs for fuel cells, but there are no studies focused examining alternative tethered cations in AEMs for ionic separations—such as organic acid anion transport via electrodialysis. H-cell and conductivity experiments demonstrate that tethered benzyl 1-methyl imidazolium groups in polysulfone AEMs enhance lactate conductivity by 49% and improved lactate anion flux by 24x when compared to a quaternary benzyl ammonium polysulfone AEM. An electrodialysis demonstration with the imidazolium-type AEM showed a 2x improvement in lactate anion flux and 20% improvement in permselectivity when benchmarked against the quaternary ammonium AEM. Molecular dynamics and 2D NOESY NMR revealed closer binding of lactate anions to the imidazolium cations when compared to the quaternary ammonium cation. It is posited that this closer binding is responsible to greater flux values observed with imidazolium-type AEM.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of micro-sandwich structures via direct ink writing epoxy based cores

Sandwich structured (SS) composites demonstrate considerable flexural stiffness and high strength-to-weight ratios and can be tailored as functional materials. Historically they have been constrained to specific material types and geometry due to limitations in manufacturing methods. However, employing additive manufacturing (AM), specifically direct ink writing (DIW), can provide an alternative method for making SS composites with complex and controllable micro and mesostructures with multifunctionality targeted at desired mechanical, thermal, and electrical properties. DIW, an extrusion-based AM technique, uses a viscous and thixotropic ink with desired components that, once printed, is cured to obtain the final complex net shape parts. In this paper, a novel hybrid AM technique is employed to manufacture SS composite materials containing bisphenol A-based epoxy core and carbon fiber reinforced polymer (CFRP) face sheets that are fabricated via DIW and vacuum infusion process (VIP), respectfully. We demonstrate that the fabrication of these SS composites can be tailored from a thermosetting material, from which additives and/or various lattice structures can be manufactured to achieve enhanced and desirable mechanical integrity with functional properties. Surface topology and mechanical testing techniques are used to characterize the fabricated hybrid SS composites to study and assess mechanical stability. A rheo-kinetic cure model was developed for the core material to allow for additive manufacturing process requirements while ensuring complete cross-linking for the thermoset-based core material. Because of the ability to obtain relatively small core-thickness and controlled architecture, this method now allows for fabricating layered micro-sandwich structures for realizing further light-weighting in relevant applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mitigation of Safety and Environmental Challenges Posed by Low and Ultra-low GWP Refrigerants

The abatement of safety and environmental burden associated with low and ultra-low Global Warming Potential (GWP) refrigerants is a critical undertaking. As the industry shifts towards more environmentally friendly alternatives, mitigating the potential risks and ensuring safety standards becomes paramount. The adoption of low GWP and ultra-low GWP refrigerants contributes significantly to minimizing the greenhouse gas impact on the environment, aligning with global climate and sustainability goals. However, it is essential to address safety concerns and potential environmental implications associated with the end use of these refrigerants.A method to mitigate the safety risk in a flammable refrigerant based HVACR system is the primary focus of this paper. Advent of A2L and A3 refrigerants as replacements to high GWP refrigerants requires careful handling of leak episodes to lower or eliminate the risk associated with creating flammable mixtures capable of fire/explosion hazard. Solid materials tailored to target the molecule of interest (i.e., refrigerant.) by engineering the microporous structure as well as chemically functionalizing the surface to attract and hold on to the chemical compound being removed from the gas stream was realized. Additionally, a chromatic transformation technique is investigated for rapid on-site analysis of refrigerant blends. Preliminary results demonstrating the feasibility of both of these methods for successful deployment of low-GWP refrigerants are presented.

Cheekatamarla, Praveen↗
DOE OSTI2013

Nanoparticle Technology for Biorefining of Non-Food Source Feedstocks

The goal of this proposed work is to develop and optimize the synthesis of mesoporous nanoparticle materials that are able to selectively sequester fatty acids from hexane extracts from algae, and to catalyze their transformation, as well as waste oils, into biodiesel. The project involves studies of the interactions between the functionalized MSN surface and the sequestering molecules. We investigate the mechanisms of selective extraction of fatty acids and conversion of triglycerides and fatty acids into biodiesel by the produced nanoparticles. This knowledge is used to further improve the properties of the mesoporous nanoparticle materials for both tasks. Furthermore, we investigate the strategies for scaling the synthesis of the catalytic nanomaterials up from the current pilot plant scale to industrial level, such that the biodiesel obtained with this technology can successfully compete with food crop-based biodiesel and petroleum diesel.

09 BIOMASS FUELS↗
DOE OSTI2013

High-Energy Permanent Magnets for Hybrid Vehicles and Alternative Energy Uses

The report summarizes research undertaken by a multidisciplinary team aimed at the development of the next generation high-energy permanent magnets. The principal approach was relied on bottom-up fabrication of anisotropic nanocomposite magnets. Our efforts resulted in further development of the theoretical concept and fabrication principles for the nanocomposites and in synthesis of a range of rare-earth-based hard magnetic nanoparticles. Even though we did not make a breakthrough in the assembly of these hard magnetic particles with separately prepared Fe(Co) nanoparticles and did not obtain a compact nanocomposite magnet, our performed research will help to direct the future efforts, in particular, towards nano-assembly via coating, when the two phases which made the nanocomposite are first organized in core-shell-structured particles. Two other approaches were to synthesize (discover) new materials for the traditional singe-material magnets and the nanocomposite magnets. Integrated theoretical and experimental efforts lead to a significant advance in nanocluster synthesis technique and yielded novel rare-earth-free nanostructured and nanocomposite materials. Examination of fifteen R-Fe-X alloy systems (R = rare earth), which have not been explored earlier due to various synthesis difficulties reveal several new ferromagnetic compounds. The research has made major progress in bottom-up manufacturing of rare-earth-containing nanocomposite magnets with superior energy density and open new directions in development of higher-energy-density magnets that do not contain rare earths. The advance in the scientific knowledge and technology made in the course of the project has been reported in 50 peer-reviewed journal articles and numerous presentations at scientific meetings.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Nanoparticle Technology for Biorefinery of Non-Food Source Feedstocks

The goal of this proposed work is to develop and optimize the synthesis of mesoporous nanoparticle materials that are able to selectively sequester fatty acids from hexane extracts from algae, and to catalyze their transformation, as well as waste oils, into biodiesel. The project involves studies of the interactions between the functionalized MSN surface and the sequestering molecules. We investigate the mechanisms of selective extraction of fatty acids and conversion of triglycerides and fatty acids into biodiesel by the produced nanoparticles. This knowledge is used to further improve the properties of the mesoporous nanoparticle materials for both tasks. Furthermore, we investigate the strategies for scaling the synthesis of the catalytic nanomaterials up from the current pilot plant scale to industrial level, such that the biodiesel obtained with this technology can successfully compete with food crop-based biodiesel and petroleum diesel.

09 BIOMASS FUELS↗
DOE OSTI2017

Exploiting the oxidizing capabilities of laccases exploiting the oxidizing capabilities of laccases for sustainable chemistry

Part one of this dissertation research has focused on harnessing the ability of laccases to generate reactive para-quinones in situ from the corresponding hydroquinones, followed by reaction with a variety of nucleophiles to perform novel carbon-carbon, carbon-nitrogen, and carbon-sulfur bond forming reactions for the synthesis of new and existing compounds. In part two of this dissertation, the fundamental laccase-catalyzed coupling chemistry developed in part one was applied to functionalize the surface of kraft lignin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Plasma Processing to Mitigate Field Emission in LCLS-II 1.3 GHz SRF Cavities

A collaboration between Fermilab, SLAC and ORNL is working to develop plasma processing for 1.3GHz TESLA shaped SRF cavities. Hydrocarbon (C x H y ) contaminations and adsorbates lower the cavity surface work function (Φ) increasing Field Emission (FE). Plasma processing removes C x H y allowing the cavity to operate at higher E acc .

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Lignocellulosic Biomass-Derived Nanocellulose Crystals as Fillers in Membranes for Water and Wastewater Treatment: A Review

The improvement of membrane applications for wastewater treatment has been a focal point of research in recent times, with a wide variety of efforts being made to enhance the performance, integrity and environmental friendliness of the existing membrane materials. Cellulose nanocrystals (CNCs) are sustainable nanomaterials derived from microorganisms and plants with promising potential in wastewater treatment. Cellulose nanomaterials offer a satisfactory alternative to other environmentally harmful nanomaterials. However, only a few review articles on this important field are available in the open literature, especially in membrane applications for wastewater treatment. This review briefly highlights the circular economy of waste lignocellulosic biomass and the isolation of CNCs from waste lignocellulosic biomass for membrane applications. The surface chemical functionalization technique for the preparation of CNC-based materials with the desired functional groups and properties is outlined. Recent uses of CNC-based materials in membrane applications for wastewater treatment are presented. In addition, the assessment of the environmental impacts of CNCs, cellulose extraction, the production techniques of cellulose products, cellulose product utilization, and their end-of-life disposal are briefly discussed. Furthermore, the challenges and prospects for the development of CNC from waste biomass for application in wastewater treatment are discussed extensively. Finally, this review unraveled some important perceptions on the prospects of CNC-based materials, especially in membrane applications for the treatment of wastewater.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Accurate Distances to Important Spiral Galaxies: M63, M74, NGC 1291, NGC 4559, NGC 4625, and NGC 5398

Accurate distances are fundamental for interpreting various measured properties of galaxies. Surprisingly, many of the best-studied spiral galaxies in the Local Volume have distance uncertainties that are much larger than can be achieved with modern observation techniques. Using Hubble Space Telescope optical imaging, we use the tip of the red giant branch method to measure the distances to six galaxies that are included in the Spitzer Infrared Nearby Galaxies Survey program and its offspring surveys. The sample includes M63, M74, NGC 1291, NGC 4559, NGC 4625, and NGC 5398. We compare our results with distances reported to these galaxies based on a variety of methods. Depending on the technique, there can be a wide range in published distances, particularly from the Tully–Fisher relation. In addition, differences between the planetary nebular luminosity function and surface brightness fluctuation techniques can vary between galaxies, suggesting inaccuracies that cannot be explained by systematics in the calibrations. Our distances improve upon previous results, as we use a well-calibrated, stable distance indicator, precision photometry in an optimally selected field of view, and a Bayesian maximum likelihood technique that reduces measurement uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗