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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mechanism and Kinetics of Ethanol–Acetaldehyde Conversion to 1,3-Butadiene over Isolated Lewis Acid La Sites in Silanol Nests in Dealuminated Beta Zeolite

Biomass-derived ethanol (EtOH) and acetaldehyde (AcH) conversion to 1,3-butadiene (1,3-BD) is an alternative process for 1,3-BD production. The present investigation reports the preparation and characterization of isolated La sites introduced into the silanol nests in DeAlBEA as well as detailed studies of the mechanism and kinetics for the conversion of an EtOH-AcH mixture to 1,3-BD. La sites supported on DeAlBEA are found to be present as (≡SiO) 2 La-OH groups that are H-bonded with adjacent Si-OH groups, possessing high C-C coupling activity and stability, superior to state-of-the-art Y-DeAlBEA. La sites supported on silica (La-SiO 2 ) with a similar chemical structure but no H-bonding interaction with Si-OH groups were prepared for comparison. Lewis acid La sites promote AcH aldol condensation, and the activity of such sites is nearly identical for both La-DeAlBEA and La-SiO 2 . Further, the rate of C 4 product formation increases by a factor of 4.8 upon addition of EtOH to the feed of AcH over La-DeAlBEA, whereas that over La/SiO 2 remains unchanged. Investigation of the mechanism and kinetics of AcH aldol condensation and EtOH-AcH conversion to 1,3-BD revealed two C-C bond forming pathways-AcH aldol condensation by Lewis acid La sites and direct coupling of EtOH-AcH over H-bonded (≡SiO) 2 La-OH···HO-Si≡ sites. This study provides important information about the role of the local environment of isolated Lewis acid sites and their effects on the direct coupling of EtOH and AcH to form 1,3-BD.

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

Synthesis Gas Conversion over Rh/Mo Catalysts Prepared by Atomic Layer Deposition

Conversion of synthesis gas into value-added products, including oxygenates and C 2+ hydrocarbons, was studied at 523 K, 580 psi, and a 1/1 CO/H 2 ratio over Rh catalysts on catalyst supports prepared by atomic layer deposition (ALD) of molybdenum and tungsten species on silica. The reactivity measurements showed that coating the silica support with molybdenum and tungsten species helped to suppress the methane selectivity and promote the overall conversion rate. When the silica support was coated with five cycles of β-Mo 2 C, the methane selectivity decreased from 32% (1% Rh/SiO 2 ) to 13% (1% Rh/5c-Mo 2 C/SiO 2 ), and the overall product rate increased 33 times from 0.4 to 12.7 mmol min –1 (g of Rh) –1 . CO-FTIR results showed that supporting Rh on silica led to the formation of Rh(211) facets, which favored the formation of methane and had a higher CO conversion rate. Rh on a MoO 3 /SiO 2 support prepared by ALD was found to be the most active catalyst while maintaining the suppression of methane selectivity, showing an overall rate ~60 times higher than that of 1% Rh/SiO 2 . A reaction pathway is proposed, in which hydrogenation steps are promoted most significantly by Mo and W species, followed by promotion of CO insertion steps for ethanol synthesis and C–C coupling steps for hydrocarbon formation. CO-FTIR results showed that 1% Rh/MoO 3 /SiO 2 has the highest proportion of gem-dicarbonyl adsorption sites and the lowest proportion of bridge-bonded CO adsorption sites. As a result, the rate of methanol formation shows a positive correlation with the number of sites that form gem-dicarbonyl species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Millisecond Conversion of Metastable 2D Materials by Flash Joule Heating

Controllable phase engineering is vital for precisely tailoring material properties since different phase structures have various electronic states and atomic arrangements. Rapid synthesis of thermodynamically metastable materials, especially two-dimensional metastable materials, with high efficiency and low cost remains a large challenge. Here we report flash Joule heating (FJH) as an electrothermal method to achieve the bulk conversion of transition metal dichalcogenides, MoS 2 and WS 2 , from 2H phases to 1T phases in milliseconds. The conversions can reach up to 76% of flash MoS 2 using tungsten powder as conductive additive. Different degrees of phase conversion can be realized by controlling the FJH conditions, such as reaction duration and additives, which allows the study of ratio-dependent properties. First-principles calculations confirm that structural processes associated with the FJH, such as vacancy formation and charge accumulation, result in stabilization of the 1T phases. Furthermore, FJH offers rapid access to bulk quantities of the hitherto hard-to-access 1T phases, a promising method for further fundamental research and diverse applications of metastable phases.

2D materials↗
DOE OSTI2020

Anaerobic Storage and Conversion of Microalgal Biomass to Manage Seasonal Variation in Cultivation

Seasonal variation in microalgal biomass production is a well-known challenge when optimizing economics for algal fuel conversion, especially given the fluctuation in biomass production between winter and summer. Wet storage offers significant potential for cost and energy savings compared to dewatering and dry storage. This study demonstrates the feasibility of preserving harvested Scenedesmus acutus biomass through wet anaerobic storage for use in biochemical conversion. Anaerobic storage effectively preserved biomass with minimal degradation of carbohydrates and preservation of lipids and proteins. Screening experiments identified optimal pretreatment conditions for stored biomass. Scale-up of pretreatment enabled fermentation of the hydrolysate to butyric acid and indicated no observable difference in conversion between unstored and stored biomass. Lipid extraction improved by a relative 12% for stored biomass. These results suggest that wet anaerobic storage can effectively manage seasonal variation in biomass production and is compatible with biochemical approaches for biofuel production.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Mechanistic Insights into the Conversion of Biorenewable Levoglucosanol to Dideoxysugars

Here, a molecular understanding of the conversion of biorenewable threo- and erythro-levoglucosanol (LGOL) to 3,4-dideoxysugars in aqueous medium is provided based on first-principles simulations. The synthetic importance of this transformation is that these intermediates can be quantitatively hydrogenated to (S,S)/(S,R) hexane-1,2,5,6-tetrol (tetrol), whose stereochemistry depends on which dideoxy sugar intermediates are formed during LGOL conversion. The thermodynamic and kinetic feasibility of the acetal (R 2 C(OR) 2 ) hydrolysis in LGOL is investigated via computing the free energy profile. In aqueous medium, the rate-determining step of LGOL hydrolysis is the protonation of the anhydro-bridge oxygen atom of LGOL concurrent with ring opening, yielding the cyclic forms of 3,4-dideoxymannose (DDM) and 3,4-dideoxyglucose (DDG) from threo- and erythro-LGOL, respectively. The measured activation energies of LGOL hydrolysis are 20.5 and 23.6 kcal/mol for DDM and DDG formation, respectively. These values are in agreement with the computed protonation free energies of 17.1 and 18.2 kcal/mol, respectively. Based on the simulations, a Bronsted base-catalyzed isomerization from DDG or DDM to 3,4-dideoxy fructose (DDF) is preferred with lower apparent activation free energy barriers compared to the acid-catalyzed isomerization. In summary, this study provides mechanistic information about the conversion of the biomass-derived anhydro-sugar LGOL to 3,4-dideoxy sugars, which are precursors to renewable high-value chemicals.

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

Six-junction III–V solar cells with 47.1% conversion efficiency under 143 Suns concentration

Single-junction flat-plate terrestrial solar cells are fundamentally limited to about 30% solar-to-electricity conversion efficiency, but multiple junctions and concentrated light make much higher efficiencies practically achievable. Until now, four-junction III–V concentrator solar cells have demonstrated the highest solar conversion efficiencies. Here, we demonstrate 47.1% solar conversion efficiency using a monolithic, series-connected, six-junction inverted metamorphic structure operated under the direct spectrum at 143 Suns concentration. Furthermore, when tuned to the global spectrum, a variation of this structure achieves a 1-Sun global efficiency of 39.2%. Nearly optimal bandgaps for six junctions were fabricated using alloys of III–V semiconductors. To develop these junctions, it was necessary to minimize threading dislocations in lattice-mismatched III–V alloys, prevent phase segregation in metastable quaternary III–V alloys and understand dopant diffusion in complex structures. Further reduction of the series resistance within this structure could realistically enable efficiencies over 50%.

14 SOLAR ENERGY↗
DOE OSTI2016

Oxygen vacancy formation characteristics in the bulk and across different surface terminations of La (1₋x) Sr x Fe (1₋y) Co y O (3₋δ) perovskite oxides for CO 2 conversion

Density functional theory (DFT) based investigation of two parameters of prime interest -- oxygen vacancy and surface terminations along (100) and (110) planes -- has been conducted for La (1-x) Sr x Fe(1-y)Co y O (3-$\delta$) perovskite oxides in view of their application towards thermochemical carbon dioxide conversion reactions. The bulk oxygen vacancy formation energies for these mixed perovskite oxides are found to increase with increasing lanthanum and iron contents in the 'A' site and 'B' site, respectively. Surface terminations along (100) and (110) crystal planes are studied to probe their stability and their capabilities to accommodate surface oxygen vacancies. Amongst the various terminations, the oxygen-rich (110) surface and strontium-rich (100) surface are the most stable, while transition metal-rich terminations along (100) revealed preference towards the production of oxygen vacancies. The carbon dioxide adsorption strength, a key descriptor for CO 2 conversion reactions, is found to increase on oxygen vacant surfaces thus establishing the importance of oxygen vacancies in CO 2 conversion reactions. Amongst all the surface terminations, the lanthanum-oxygen terminated surface exhibited the strongest CO 2 adsorption strength. Finally, the theoretical prediction of the oxygen vacancy trends and the stability of the samples were corroborated by the temperature-programmed reduction and oxidation reactions and in situ XRD crystallography.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Full-wave modeling of the O-X mode conversion in the Pegasus toroidal experiment

The ordinary-extraordinary (O-X) mode conversion is modeled with the aid of a 2D full-wave code in the Pegasus toroidal experiment as a function of the launch angles. It is shown how the shape of the plasma density profile in front of the antenna can significantly influence the mode conversion efficiency and, thus, the generation of electron Bernstein waves (EBWs). It is therefore desirable to control the density profile in front of the antenna for successful operation of an EBW heating and current drive system. On the other hand, the conversion efficiency is shown to be resilient to vertical displacements of the plasma as large as {+-}10 cm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Reconnection in compressible plasmas: Extended conversion region

The classical Sweet-Parker approach to steady-state magnetic reconnection is extended into the regime of large resistivity (small magnetic Reynolds or Lundquist number) when the aspect ratio between the outflow and inflow scale, {delta} = d/L, approaches unity. In a previous paper [Paper I, Hesse et al., Phys. Plasmas 18, 042104 (2011)], the vicinity of the dissipation site (''diffusion region'') was investigated. In this paper, the approach is extended to cover larger sites, in which the energy transfer and conversion is not confined to the diffusion region. Consistent with the results of Paper I, we find that increasing aspect ratio {delta} is associated with increasing compression, increasing reconnection rate for low {beta}, but slightly decreasing rate for higher {beta}, decreasing outflow speed, and increasing outflow magnetic field. These trends are stronger for lower {beta}. Deviations from the traditional Sweet-Parker limit {delta}{yields} 0 become significant for R{sub m}<{approx}10, where R{sub m} is the magnetic Reynolds number (Lundquist number) based on the half-thickness of the current layer responsible for the Ohmic dissipation. They are also more significant for small {gamma}, that is, for increasing compressibility. In contrast to the results of Paper I, but consistent with earlier results for {delta}<<1, we find that in this limit the outflow speed is given by the Alfven speed {nu}{sub A} in the inflow region and the energy conversion is given by an even split of Poynting flux into enthalpy flux and bulk kinetic energy flux. However, with increasing {delta} the conversion to enthalpy flux becomes more and more dominant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Conversion efficiency and spectral broadening of the K-{alpha} line emitted from planar titanium targets irradiated with ultra-short laser pulses of high intensity

A study of the conversion efficiency and line shape of the K-{alpha} x-ray line radiation from a planar titanium target irradiated by an ultra-short laser pulse is performed. The conversion efficiency and spectral broadening are studied as a function of laser intensity (5 x 10{sup 16}-10{sup 18} W cm{sup -2}), laser pulse duration (45 fs-800 fs), and laser fluence (2 x 10{sup 3}-4.2 x 10{sup 4} J cm{sup -2}). The K-{alpha}{sub 1} line (4510 eV) is observed to be broadened (up to {approx}9 eV), predominantly towards the higher energy side and strongly depends on the laser fluence rather than on laser intensity. The reason for the spectral broadening is attributed to K-{alpha} emission in warm dense plasma. The role of hot electrons and direct laser heating on spectral broadening is outlined. In addition to this, our observations indicates that the presence of pre-plasma strongly contribute to the observed broadening through the inner-shell transitions in multiply charged titanium ions in the pre-plasma. The appropriate laser irradiation parameters to achieve high conversion efficiency and minimum spectral width of the K-{alpha} radiation are identified. The study is important, since the control of the spectral profile is of general interest for diffraction or scattering experiments in view of its potential in increasing temporal resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Mu2e, a coherent μ → e conversion experiment at Fermilab

We describe a proposed experiment to search for Charged Lepton Flavor Violation (CLFV) using stopped muons at Fermilab. A primary Proton beam will strike a gold target, producing pions which decay to muons. Low-momentum negative muons will be collected, selected, and transported by a custom arrangement of solenoidal magnets and collimators. Muons will stop in thin foil targets, creating muonic atoms with significant nuclear overlap. Mu2e will search for the coherent conversion of nuclear bound muons to electrons, with an experimental signature of a single mono-energetic electron. Conversion electrons will be detected and measured in a low-mass straw tracker and a crystal calorimeter. Mu2e will have a sensitivity four orders of magnitude better than the most sensitive published result for μ → e conversion, and will have complementary physics reach to LHC experiments and μ → eγ decay experiments such as MEG.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Effect of post-deposition treatment on energy conversion efficiency of nanostructured CdS/Cu{sub 2}S thin films

In the present manuscript we report about synthesis of nanostructured CdS/Cu{sub 2}S thin films by economically viable soft chemical route and effect of post deposition treatments such as annealing in air and swift heavy ion irradiation on solar energy conversion efficiency of the heterojunction device. These as grown, annealed and irradiated thin films are characterized for structural, morphological, optical and I-V properties. X-ray diffraction pattern (XRD) represents structural as well as crystallite modifications, atomic force microscopy (AFM) shows improvement in surface appearance of the materials. The solar energy conversion efficiency calculated from I-V exhibited increase in conversion efficiency i. e. 0.09, 0.24 and 0.48 % for as grown, annealed and SHI irradiated thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The impact of low-Z impurities on x-ray conversion efficiency from laser-produced plasmas of low-density gold foam targets

It is an important approach to improve the x-ray conversion efficiency of laser-ablated high-Z plasmas by using low initial density materials for various applications. However, unavoidable low-Z impurities in the manufacture process of low-density high-Z foam targets will depress this effect. A general easy-to-use analytical model based on simulations was developed to evaluate the quantitative impact of impurities within the gold foam target on laser to x-ray conversion efficiency. In addition, the x-ray conversion efficiencies of 1 g/cm{sup 3} gold foams with two different initial contents of impurities were experimentally investigated. Good agreements have been achieved between the model results and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Electron Bernstein wave heating and emission measurement through the very narrow O-X-B mode conversion window in the LHD

In the large helical device (LHD), the theoretically predicted width of the ordinary-extraordinary-electron Bernstein wave (O-X-B) mode conversion (MC) window is comparable to the beam width and the power deposition is located in the off-axis region if the 77GHz fundamental electron cyclotron (EC) wave of is launched from an existing horizontal port antenna. In the experiment, the actual MC window location was looked for with changing the aiming. The effective aiming with that the increase of the stored energy was observed was two degrees apart from the location of the theoretical MC window at a maximum. Measurement of the waves originated from the thermally emitted EBW and radiated via the B-X-O mode conversion process is effective to improve the accuracy of the theoretical prediction with comparison between the theoretical and the experimental results. The theoretical prediction suggests that the width of the MC window of the fundamental 77GHz EC wave can be expanded if the lower port antenna is used. On the other hand, the MC window of the second harmonic 154GHz EC wave is blocked by horizontal port wall if another horizontal port antenna is used. It is required to move the final mirror of the quasi-optical antenna toward the plasma surface. Focusing of the beam at the plasma cutoff is (PC) also necessary for the effective mode conversion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Particle simulations of mode conversion between slow mode and fast mode in lower hybrid range of frequencies

The propagation and mode conversion of lower hybrid waves in an inhomogeneous plasma are investigated by using the nonlinear δf algorithm in a two-dimensional particle-in-cell simulation code based on the gyrokinetic electron and fully kinetic ion (GeFi) scheme [Lin et al., Plasma Phys. Controlled Fusion 47, 657 (2005)]. The characteristics of the simulated waves, such as wavelength, frequency, phase, and group velocities, agree well with the linear theoretical analysis. It is shown that a significant reflection component emerges in the conversion process between the slow mode and the fast mode when the scale length of the density variation is comparable to the local wavelength. The dependences of the reflection coefficient on the scale length of the density variation are compared with the results based on the linear full wave model for cold plasmas. It is indicated that the mode conversion for the waves with a frequency of 2.45 GHz (ω ∼ 3ω{sub LH}, where ω{sub LH} represents the lower hybrid resonance) and within Tokamak relevant amplitudes can be well described in the linear scheme. As the frequency decreases, the modification due to the nonlinear term becomes important. For the low-frequency waves (ω ∼ 1.3ω{sub LH}), the generations of the high harmonic modes and sidebands through nonlinear mode-mode coupling provide new power channels and thus could reduce the reflection significantly.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Maximum efficiency of state-space models of nanoscale energy conversion devices

The performance of nano-scale energy conversion devices is studied in the framework of state-space models where a device is described by a graph comprising states and transitions between them represented by nodes and links, respectively. Particular segments of this network represent input (driving) and output processes whose properly chosen flux ratio provides the energy conversion efficiency. Simple cyclical graphs yield Carnot efficiency for the maximum conversion yield. We give general proof that opening a link that separate between the two driving segments always leads to reduced efficiency. We illustrate these general result with simple models of a thermoelectric nanodevice and an organic photovoltaic cell. In the latter an intersecting link of the above type corresponds to non-radiative carriers recombination and the reduced maximum efficiency is manifested as a smaller open-circuit voltage.

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

Fuel Fabrication Specification Impact Analysis for NBSR LEU Conversion

As part of a national initiative to enhance nuclear security and reduce proliferation risks, significant efforts have been undertaken by the National Nuclear Security Administration Material Management and Minimization Office of Reactor Conversion Program to convert U.S. high performance research reactors (USHPRRs) from the use of highly enriched uranium (HEU) to low-enriched uranium (LEU), including the National Bureau of Standards Reactor (NBSR). The current plan is to procure LEU fuel assemblies from commercial fabricators according to fuel specifications tailored for each USHPRR. The analysis conducted at Brookhaven National Laboratory was part of an effort to identify the sources of uncertainty in the fuel specifications that may impact the performance of the NBSR core after its conversion and, in particular, to assess the range of acceptable tolerance limits from the perspective of core safety and reactor performance. Using the stochastic neutronics code MCNP 6.2, the variations in important NBSR neutronics characteristics were analyzed as a function of the specification parameters independently and in combination. The important NBSR specification parameters analyzed were the fuel isotopic composition, the amount of impurity content in cladding, the fuel plate thickness, and the fuel element 235U mass loading. The range of variation of each specification parameter was based on the technical specification limit or available as-fabricated assay data and uncertainties. The NBSR neutronics characteristics selected for analysis were the reactor reactivity characteristics at equilibrium and the equilibrium fuel cycle length. Results show that with variations in the fabrication parameters of the as-fabricated U-10Mo fuel within the specification limitations, the excess reactivity of the NBSR LEU core remains well below the 15% Δk/k technical specification limit, and the shutdown margin is always significantly greater than the required 0.68% Δk/k. This ensures that the NBSR can be operated safely and reliably shut down for all analyzed cases within the specified fabrication limits after the LEU conversion. In the prototypic case, the fuel cycle length was 1.5 days longer than the targeted 38.5 days. In a credible worst-case scenario, where all low-reactivity parameters were combined, the fuel cycle length was reduced to 35.5 days, which is still considered manageable for reactor operations. Variations in cycle length are primarily driven by changes in 235U loading, with other parameters having secondary effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

REVISITING THE COSMIC STAR FORMATION HISTORY: CAUTION ON THE UNCERTAINTIES IN DUST CORRECTION AND STAR FORMATION RATE CONVERSION

The cosmic star formation rate density (CSFRD) has been observationally investigated out to redshift z {approx_equal} 10. However, most of the theoretical models for galaxy formation underpredict the CSFRD at z {approx}> 1. Since the theoretical models reproduce the observed luminosity functions (LFs), luminosity densities (LDs), and stellar mass density at each redshift, this inconsistency does not simply imply that theoretical models should incorporate some missing unknown physical processes in galaxy formation. Here, we examine the cause of this inconsistency at UV wavelengths by using a mock catalog of galaxies generated by a semi-analytic model of galaxy formation. We find that this inconsistency is due to two observational uncertainties: the dust obscuration correction and the conversion from UV luminosity to star formation rate (SFR). The methods for correction of obscuration and SFR conversion used in observational studies result in the overestimation of the CSFRD by {approx}0.1-0.3 dex and {approx}0.1-0.2 dex, respectively, compared to the results obtained directly from our mock catalog. We present new empirical calibrations for dust attenuation and conversion from observed UV LFs and LDs into the CSFRD.

79 ASTRONOMY AND ASTROPHYSICS↗