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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Morphology control of ZnO nanostructures for high efficient dye-sensitized solar cells

Dye-sensitized solar cells (DSSCs) were fabricated based on different ZnO nanostructures with controllable morphologies synthesized via capping agent-assisted hydrothermal method. The capping agent hindered the growth along (001) direction, so the morphology evolved from rods to nanosheets with increasing the amounts of capping agents. The kinetics of the photoelectrochemical properties in DSSCs were also evaluated via electrochemical impedance spectroscopy with focusing on exploring the electron lifetime, electron diffusion coefficient and effective diffusion length of the cells in a quantitative manner based on an equivalent circuit model. The physical properties, such as specific surface area, photoluminescence and ultraviolet–vis diffuse reflectance spectra (DRS), were also extensively characterized in detail. DSSCs fabricated with ZnO nanosheets/rod hierarchical structures as photoanodes showed significantly improved photovoltaic performance with open-circuit voltage increasing from 0.45 V to 0.73 V, as well as the overall conversion efficiency 5.69 times better than that of ZnO rod. It was attributed to higher surface area (21.96 m{sup 2}·g{sup −1}) and more efficient light absorption, as well as more efficient electron transfer process. - Highlights: • Controlled morphologies from rods to nanosheets were manipulated by hydrothermal method. • Different ZnO morphologies based DSSCs were investigated by IV and EIS with forward biases. • DSSCs based on nano hierarchical structures yield 5.67 times higher of power conversion efficiency than that of rods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ab initio simulations of liquid electrolytes for energy conversion and storage

Understanding physicochemical properties of liquid electrolytes is essential for predicting and optimizing device performance for a wide variety of emerging energy technologies, including photoelectrochemical water splitting, supercapacitors, and batteries. We review recent progress and open challenges in predicting structural, dynamical, and electronic properties of the liquids using first-principles approaches. We briefly summarize the basic concepts of first-principles molecular dynamics (FPMD), and we discuss how FPMD methods have enriched our understanding of a number of liquids, including aqueous solutions, organic electrolytes and ionic liquids. We also discuss technical challenges in extending FPMD simulations to the study of liquid electrolytes in more complex environments, including the interface between electrolytes and electrodes, which is a key component in many energy storage and conversion systems.

25 ENERGY STORAGE↗
DOE OSTI2016

SU-D-201-06: Remote Dosmetric Auditing of VMAT Deliveries for Clinical Trials Using EPID

Purpose: To develop a method for remote dosimetric auditing the delivery of VMAT using EPID which allows for simple, inexpensive and time efficient dosimetric credentialing for clinical trials. Methods: Remote centers are provided with CT datasets and planning guidelines to produce VMAT plans for a head and neck and a post-prostatectomy treatment. Plans are transferred in the planning system to two virtual water equivalent phantoms, one flat and one cylindrical. Cine images are acquired during VMAT delivery to the EPID in air with gantry angle recorded in image headers. Centers also deliver provided calibration plans to enable EPID signal to dose conversion, determination of the central axis, and correction of EPID sag prior to analysis. EPID images and planned doses are sent to the central site. EPID cine images are converted to dose in the virtual phantoms using an established backprojection method (King et al., Med.Phys. 2012) with EPID backscatter correction. Individual arcs (with gantry angles collapsed to zero) are evaluated at 10 cm depth in the flat phantom using 2D gamma, and total doses are evaluated in the cylindrical phantom using 3D gamma. Results are reported for criteria of 3%,3mm, 3%,2mm and 2%,2mm for all points greater than 10% of global maximum. Results: The pilot study for Varian centers has commenced, and three centers have been audited for head and neck plans and two for post-prostatectomy plans to date. The mean pass rate for arc-by-arc 2D analysis at 3%,3mm is 99.5% and for 3D analysis is 95.8%. A method for Elekta linacs using an inclinometer for gantry angle information is under development. Conclusion: Preliminary results for this new method are promising. The method takes advantage of EPID equipment available at most centers and clinically established software to provide a feasible, low cost solution to credentialing centers for clinical trials. Funding has been provided from Calvary Mater Newcastle Department of Radiation Oncology, TROG Cancer Research and the University of Newcastle. Kimberley Legge is the recipient of an Australian Postgraduate Award. Narges Miri is a recipient of a University of Newcastle postgraduate scholarship.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Multi-catalytic active site biochar-based catalysts for glucose isomerized to fructose: Experiments and density functional theory study

In this study, this work provides an innovative method for preparing different isomerization catalysts by impregnating different proportions of MgCl 2 and AlCl 3 and combining different K compounds on cellulose-derived biochar, followed by pyrolysis. Results show MgO and Al(OH) 3 existing in 4 Mg- 1 Al-C catalyst can obtain better catalytic effect on glucose isomerization than the singe of Al presenting in 0 Mg- 1 Al-C catalyst. Moreover, the synergism effects of the multi-catalytic active sites such as β-, γ -Al(OH) 3 , KCl, MgO, and K 4 H 2 (CO 3 ) 3 in Mg-Al-KHCO 3 -C catalyst can further lead to an increase in glucose isomerization, compared to the 4 Mg- 1 Al-C catalyst. The X-ray diffraction results present that the value of O/Al in Mg-Al-KHCO 3 -C catalyst is as high as 13.38, which provides many unsaturated acidic catalysis sites and benefits the glucose isomerization. Simultaneously, the TPD results reveal that the main active sites (MgO, Al(OH) 3 , and K 4 H 2 (CO 3 ) 3 ) in Mg-Al-KHCO 3 -C catalyst can provide weakly acidic and basic sites and avoid strongly acidic and basic sites to excessively attack the glucose. Based on the DFT analysis, the results indicate that the MgO has a great effect on the ring-opening reaction to form acyclic glucose, while Al(OH) 3+ has a great effect on promoting acyclic glucose hydrogen transfer isomerized to form fructose. Compared to other carbon-based metal catalysts, the prepared Mg-Al-KHCO 3 -C has excellent catalytic performance, which gives a higher fructose yield (38.7%) and selectivity (87.72%) and glucose conversion (44.12%) at 100 °C in 30 min. In this study, we develop a highly efficient Mg-Al-K-biochar catalyst for glucose isomerization and provide an efficient method for cellulose valorization.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Fundamental Aspects of Zeolite Waste Form Production by Hot Isostatic Pressing

The direct conversion of iodine-bearing sorbents into a stable waste form is a research topic of interest to the US Department of Energy. The removal of volatile radioactive 129I from the off-gas of a nuclear fuel reprocessing facility will be necessary in order to comply with the regulatory requirements that apply to facilities sited within the United States (Jubin et al., 2012a), and any iodine-containing media or solid sorbents generated by this process would contain 129 I and would be destined for eventual geological disposal. While recovery of iodine from some sorbents is possible, a method to directly convert iodineloaded sorbents to a durable waste form with little or no additional waste materials being formed and a potentially reduced volume would be beneficial. To this end, recent studies have investigated the conversion of iodine-loaded silver mordenite (I-AgZ) directly to a waste form by hot isostatic pressing (HIPing) (Bruffey and Jubin, 2015). Silver mordenite (AgZ), of the zeolite class of minerals, is under consideration for use in adsorbing iodine from nuclear reprocessing off-gas streams. Direct conversion of I-AgZ by HIPing may provide the following benefits: (1) a waste form of high density that is tolerant to high temperatures, (2) a waste form that is not significantly chemically hazardous, and (3) a robust conversion process that requires no pretreatment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Alloy based electrochemical catalyst for conversion of carbon dioxide to hydrocarbons

An electrocatalyst comprising (i) carbon nanospikes and (ii) copper alloy nanoparticles containing copper and at least one noble metal and residing on and/or between the carbon nanospikes. Also disclosed herein is a method of producing the electrocatalyst. Also described herein is a method for converting carbon dioxide into hydrocarbons by use of the above-described electrocatalyst. The method for producing hydrocarbons more specifically involves contacting the electrocatalyst with an aqueous solution of a bicarbonate salt while the aqueous solution is in contact with a source of carbon dioxide, and electrically powering the electrocatalyst as a cathode at negative potential condition while the cathode is in electrical communication with a counter electrode electrically powered as an anode, to convert the carbon dioxide into hydrocarbons containing at least four carbon atoms and composed of only carbon and hydrogen.

Rondinone, Adam J.↗
DOE OSTI2018

Techno-economic analysis of jet-fuel production from biorefinery waste lignin

Utilizing lignin feedstock along with cellulosic ethanol for the production of high-energy-density jet fuel offers a significant opportunity to enhance the overall operation efficiency, carbon conversion efficiency, economic viability, and sustainability of biofuel and chemical production. A patented catalytic process to produce lignin-substructure-based hydrocarbons in the jet-fuel range from lignin was developed. Comprehensive techno-economic analysis of this process was conducted through process simulation in this study. The discounted cash flow rate of return (DCFROR) method was used to evaluate a 2000 dry metric ton/day lignocellulosic ethanol biorefinery with the co-production of lignin jet fuel. The minimum selling price of lignin jet fuel at a 10% discount rate was estimated to be in the range of $6.35-$1.76/gal depending on the lignin and conversion rate and capacity. With a production capacity of 1.5-16.6 million gallon jet fuel per year, capital costs ranged from $38.0 to $39.4 million. On the whole, the co-production of jet fuel from lignin improved the overall economic viability of an integrated biorefinery process for corn ethanol production by raising co-product revenue from jet fuels.

09 BIOMASS FUELS↗
DOE OSTI2019

Determining the Reliability of Measuring Mercury Cycling Gene Abundance with Correlations with Mercury and Methylmercury Concentrations

Methylmercury (MeHg) is a bioaccumulative toxic contaminant in many ecosystems but factors governing its production are poorly understood. Recent work has shown that the anaerobic microbial conversion of mercury (Hg) to MeHg requires the Hg-methylation genes hgcAB and that these genes can be used as biomarkers in PCR-based estimators of Hg-methylator abundance. In an effort to determine reliable methods for assessing hgcA abundance and diversity and linking it to MeHg concentrations, multiple approaches were compared including metagenomic shotgun sequencing, 16S rRNA gene pyrosequencing and cloning/sequencing hgcAB gene products. Hg-methylator abundance was also determined by quantitative hgcA qPCR amplification and metaproteomics for comparison to the above measurements. Samples from eight Hg-contaminated sites were examined over a range of total Hg (HgT; 0.03–14 mg kg-1 wet wt. soil) and MeHg (0.05–27 µg kg-1 wet wt. soil) concentrations. In the metagenome and amplicon sequencing of hgcAB diversity, the Deltaproteobacteria were the dominant Hg-methylators, while Firmicutes and methanogenic Archaea were typically ~50% less abundant. This was consistent with metaproteomics estimates where the Deltaproteobacteria were consistently higher. The 16S rRNA gene pyrosequencing did not have sufficient resolution to identify hgcAB+ species. Metagenomic and hgcAB results were similar for Hg-methylator diversity and showed a tractable relationship between Hg-methylating bacteria and soil Hg concentrations among similar environmental samples. However, clade-specific qPCR-based approaches for hgcA are only appropriate when comparing the abundance of a particular clade across various samples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Biomass conversion to produce hydrocarbon liquid fuel via hot-vapor filtered fast pyrolysis and catalytic hydrotreating

Lignocellulosic biomass conversion to produce biofuels has received significant attention because of the quest for a replacement for fossil fuels. Among the various thermochemical and biochemical routes, fast pyrolysis followed by catalytic hydrotreating is considered to be a promising near-term opportunity. This paper reports on experimental methods used 1) at the National Renewable Energy Laboratory (NREL) for fast pyrolysis of lignocellulosic biomass to produce bio-oils in a fluidized-bed reactor and 2) at Pacific Northwest National Laboratory (PNNL) for catalytic hydrotreating of bio-oils in a two-stage, fixed-bed, continuous-flow catalytic reactor. The configurations of the reactor systems, the operating procedures, and the processing and analysis of feedstocks, bio-oils, and biofuels are described in detail in this paper. We also demonstrate hot-vapor filtration during fast pyrolysis to remove fine char particles and inorganic contaminants from bio-oil. Representative results showed successful conversion of biomass feedstocks to fuel-range hydrocarbon biofuels and, specifically, the effect of hot-vapor filtration on bio-oil production and upgrading. As a result, the protocols provided in this report could help to generate rigorous and reliable data for biomass pyrolysis and bio-oil hydrotreating research.

09 BIOMASS FUELS↗
DOE OSTI2018

Enhanced photon collection of high surface area carbonate-doped mesoporous TiO2 nanospheres in dye sensitized solar cells

Highlights: • Carbonate-doped mesoporous TiO{sub 2} showed enhanced DSSC efficiency (5.4%). • Carbonate-doped TiO{sub 2} indicated higher surface area and incident photon conversion efficiency. • Carbonate-doped TiO{sub 2} showed lower resistance and longer life time. - Abstract: Carbonate-doped mesoporous TiO{sub 2} nanospheres with anatase phase were successfully synthesized by the simple solvothermal method. The synthesized nanospheres were monodispersed and composed of particles having the size of 10–15 nm. Scanning transmission electron microscopy (STEM) analysis showed nanosphere with large number particles. STEM-mapping clearly showed that Ti, O, and C were homogeneously distributed. Incorporation of carbonate in TiO{sub 2} was confirmed by XPS analysis. The peak at 284.3 eV was assigned to CO and indicated the formation TiOC structure due to carbonate doping in TiO{sub 2} lattice. Dye-sensitized solar cells (DSSCs) containing the nanospheres were fabricated by spray coating technique using N719 dye. Carbonate-doped mesoporous TiO{sub 2} showed enhanced DSSC efficiency (5.4%) compared to undoped (3.4%) and commercially available TiO{sub 2} (P25) (2.4%). It indicated (1) higher surface area and incident photon conversion efficiency, (2) lower resistance and longer life time compared with undoped TiO{sub 2}.

14 SOLAR ENERGY↗
DOE OSTI2017

Highly Efficient Carbon Monoxide Capture by Carbanion-Functionalized Ionic Liquids through C-Site Interactions

A novel method for the highly efficient and reversible capture of CO in carbanion-functionalized ionic liquids (ILs) by a C-site interaction is reported. Because of its supernucleophilicity, the carbanion in ILs could absorb CO efficiently. As a result, a relatively high absorption capacity for CO (up to 0.046 mol mol -1 ) was achieved under ambient conditions, compared with CO solubility in a commonly used IL [Bmim][Tf 2 N] (2×10 -3 mol mol -1 ). The results of quantum mechanical calculations and spectroscopic investigation confirmed that the chemical interaction between the C-site in the carbanion and CO resulted in the superior CO absorption capacities. In addition, the subsequent conversion of captured CO into valuable chemicals with good reactivity was also realized through the alkoxycarbonylation reaction under mild conditions. Highly efficient CO absorption by carbanion-functionalized ILs provides a new way of separating and converting CO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Development of a novel high quantum efficiency MV x-ray detector for image-guided radiotherapy: A feasibility study

Purpose: To develop a new scintillating fiber-based electronic portal imaging device (EPID) with a high quantum efficiency (QE) while preserving an adequate spatial resolution. Methods: Two prototypes were built: one with a single pixel readout and the other with an active matrix flat-panel imager (AMFPI) for readout. The energy conversion layer of both prototypes was made of scintillating fiber layers interleaved with corrugated lead sheets to form a honeycomb pattern. The scintillating fibers have a diameter of 1 mm and the distance between the centers of neighboring fibers on the same layer is 1.35 mm. The layers have 1.22 mm spacing between them. The energy conversion layer has a thickness of 2 cm. The modulation transfer function (MTF), antiscatter properties and sensitivity of the detector with a single pixel readout were measured using a 6-MV beam on a LINAC machine. In addition, a Monte Carlo simulation was conducted to calculate the zero-frequency detective quantum efficiency (DQE(0)) of the proposed detector with an active matrix flat-panel imager for readout. Results: The DQE(0) of the proposed detector can be 11.5%, which is about an order of magnitude higher than that of current EPIDs. The frequency of 50% modulation (f 50 ) of the measured MTF is 0.2 mm –1 at 6 MV, which is comparable to that of video-based EPIDs. The scatter to primary ratio (SPR) measured with the detector at 10 cm air gap and 20 x 20 cm 2 field size is approximately 30% lower than that of ionization chamber–based detectors with a comparable QE. The detector noise which includes the x-ray quantum noise and absorption noise is much larger than the electronic noise per pixel of the flat-panel imager at a dose of less than two LINAC pulses. Thus, the proposed detector is quantum noise limited down to very low doses (~a couple of radiation pulses of the LINAC). A proof-of-concept image has been obtained using a 6-MV beam. Conclusions: This work indicates that by using scintillating fibers and lead layers it is possible to increase the thickness of the detecting materials, and therefore the QE or the DQE(0) of the detector, while maintaining an adequate spatial resolution for MV x-ray imaging. Due to the use of lead as the spacing material, the new detector also has antiscatter property, which will help improve the signal-to-noise ratio of the images. Further investigation to optimize the design of the detector and achieve a better combination of DQE and spatial resolution is warranted.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Structure and Reactivity of Low-Rank Coal Chars Prepared from Fluidized Bed and Moving Bed Pyrolyzers and the Potential for Using Them in Pulverized Coal Injection (PCI)

Utilizing pyrolysis chars as the injection fuel in a blast furnace can reduce the dependence on high-quality pulverized coal injection (PCI) coal. In this study, the physical properties and reaction characteristics of chars prepared from two different industrial-scale pyrolyzers (fluidized bed and moving bed) are investigated. The results reveal remarkable component segregation in the char particles with different particle sizes. The properties of large-size char particles are found to better satisfy the PCI fuel requirement in a blast furnace. Compared with PCI coal, the char particles exhibit a rough surface, well-developed pore structure, and less-ordered chemical structure of carbon. Results from isothermal combustion, isothermal gasification, and drop tube furnace experiments show that both types of chars exhibit a better reactivity than PCI coal. The excellent reactivity of chars is closely related to its high Brunauer–Emmett–Teller surface area and relatively poor chemical ordering during conversion. Based on these characteristics, both fluidized bed char (FBC) and moving bed char (MBC) have a great potential to be used as PCI fuels. The application method of chars for PCI in a blast furnace is proposed finally.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

An approach to nearest neighbor analysis of pigment-protein complexes using chemical cross-linking in combination with mass spectrometry

Herein, protein cross-linking is the process of chemically joining two amino acids in a protein or protein complex by a covalent bond. When combined with mass spectrometry, it becomes one of the structural mass spectrometry techniques gaining in importance for deriving valuable three-dimensional structural information on proteins and protein complexes. This platform complements existing structural methods, such as NMR spectroscopy, X-ray crystallography, and cryo-EM. Photosynthetic pigment protein complexes serve as light-energy harvesting systems and perform photochemical conversion as part of the “early events” of photosynthesis. This chapter outlines how to prepare cross-linking pigment protein complex samples for LC-MS/MS analysis, including identification of the cross-linked species, network analysis in a protein complex, and structural modeling and justification.

59 BASIC BIOLOGICAL SCIENCES↗