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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Bottom‐Up Synthesized Nanoporous Graphene Transistors

Abstract Nanoporous graphene (NPG) can exhibit a uniform electronic band gap and rationally‐engineered emergent electronic properties, promising for electronic devices such as field‐effect transistors (FETs), when synthesized with atomic precision. Bottom‐up, on‐surface synthetic approaches developed for graphene nanoribbons (GNRs) now provide the necessary atomic precision in NPG formation to access these desirable properties. However, the potential of bottom‐up synthesized NPG for electronic devices has remained largely unexplored to date. Here, FETs based on bottom‐up synthesized chevron‐type NPG (C‐NPG), consisting of ordered arrays of nanopores defined by laterally connected chevron GNRs, are demonstrated. C‐NPG FETs show excellent switching performance with on–off ratios exceeding 10 4 , which are tightly linked to the structural quality of C‐NPG. The devices operate as p‐type transistors in the air, while n‐type transport is observed when measured under vacuum, which is associated with reversible adsorption of gases or moisture. Theoretical analysis of charge transport in C‐NPG is also performed through electronic structure and transport calculations, which reveal strong conductance anisotropy effects in C‐NPG. The present study provides important insights into the design of high‐performance graphene‐based electronic devices where ballistic conductance and conduction anisotropy are achieved, which could be used in logic applications, and ultra‐sensitive sensors for chemical or biological detection.

Mutlu, Zafer↗
DOE OSTI2024

Insight into premixed diethoxymethane flames: Laminar burning velocities, temperatures, and emissions behaviour

Diethoxymethane ((CH 3 CH 2 O) 2 CH 2 , DEM) is a promising carbon-neutral fuel. DEM is a diether or acetal with a molecular structure similar to oxymethylene ethers (CH 3 O–(CH 2 O)n–CH 3 , OME n ). Thus, DEM can be expected to have a similar combustion behavior to OMEs, reducing harmful emissions such as NO x and particulate matter (PM) in internal combustion engines. From both experimental and kinetic modeling, fundamental studies on DEM are scarce in the literature. More studies are required to gain a detailed insight into the oxidation kinetics of DEM. Laminar burning velocity (LBV) is a critical property that allows a detailed assessment of the potential application of DEM in combustion devices. Unfortunately, the literature on the LBV of DEM is limited. Therefore, in this study we have investigated the LBV of DEM using two reactors for the first time, namely a heat flux burner and a combustion chamber. The experimental data is reported for equivalence ratio between 0.7 and 1.7, initial temperatures of 368–423 K, and initial pressure of 1–5 bar. In addition, we developed a detailed kinetic model extending our recent work of Shrestha et al. (Combust. Flame. 246 (2022) 112,426) to characterize the combustion behavior of DEM utilizing the new experimental data from this work and the literature data. Our model performs remarkably well in capturing the newly measured LBV experimental data over various experimental conditions. We found that DEM and dimethoxy methane (DMM) have similar values of LBVs (within ±1.5 cm/s) for a given condition, which indicates that intermediate chemistry governs the flame chemistry. Despite DEM being a larger molecule that is expected to have slightly lower LBVs than DMM, its effect on the measured values of LBVs is negligible. Finally, we experimentally measured NO x formation in DEM flame for the first time. The stochiometric flame has the highest NO x formation. The proposed model predicted the equivalence ratio dependence of NO x nicely. However, it overestimates the NO x formation for stoichiometric DEM/air mixtures by ~30 %. The model suggests that the thermal NO formation route is favored at lean and stochiometric conditions. In contrast, the prompt NO formation route is enhanced for rich mixtures.

10 SYNTHETIC FUELS↗
DOE OSTI2023

Realizing high-capacity all-solid-state lithium-sulfur batteries using a low-density inorganic solid-state electrolyte

Abstract Lithium-sulfur all-solid-state batteries using inorganic solid-state electrolytes are considered promising electrochemical energy storage technologies. However, developing positive electrodes with high sulfur content, adequate sulfur utilization, and high mass loading is challenging. Here, to address these concerns, we propose using a liquid-phase-synthesized Li 3 PS 4 -2LiBH 4 glass-ceramic solid electrolyte with a low density (1.491 g cm −3 ), small primary particle size (~500 nm) and bulk ionic conductivity of 6.0 mS cm −1 at 25 °C for fabricating lithium-sulfur all-solid-state batteries. When tested in a Swagelok cell configuration with a Li-In negative electrode and a 60 wt% S positive electrode applying an average stack pressure of ~55 MPa, the all-solid-state battery delivered a high discharge capacity of about 1144.6 mAh g −1 at 167.5 mA g −1 and 60 °C. We further demonstrate that the use of the low-density solid electrolyte increases the electrolyte volume ratio in the cathode, reduces inactive bulky sulfur, and improves the content uniformity of the sulfur-based positive electrode, thus providing sufficient ion conduction pathways for battery performance improvement.

25 ENERGY STORAGE↗
DOE OSTI2026

Ultrafast x-ray scattering of photodissociation dynamics in 2-iodothiophene

Here, a time-resolved x-ray scattering (TRXS) investigation of the photodissociation dynamics of gas-phase 2-iodothiophene molecules following 252 nm excitation is presented. Structural evolution of the molecule and dynamical information on the resulting photofragments were captured using femtosecond x-ray free-electron laser pulses. Two dissociation pathways were identified, arising via excitation to ππ* and (n/π)σ* states, respectively, yielding distinct interfragment recoil velocities of ∼6.4 Åps −1 and 17.0 Åps −1 . A comparison of asymptotic scattering data with simulated patterns indicates that the thiophene ring remains closed following dissociation at this wavelength. Modeling the experimental data yields a branching ratio of ∼3:1 in favor of the high velocity channel. These findings demonstrate the capability of TRXS to disentangle concurrent ultrafast reaction pathways and provide detailed structural insight into energy redistribution during photoinduced bond fission in complex molecular systems.

Razmus, Weronika O. [Univ. of Southampton (United ↗
DOE OSTI2022

Detailed chemistry modeling of rotating detonations with dilute n -heptane sprays and preheated air

Utilization of liquid fuels is crucial to enabling commercialization of rotating detonation engines (RDE) in the near future. In this study, Eulerian-Lagrangian simulations are conducted for rotating detonative combustion with dilute n-heptane sprays and preheated air. Two-dimensional flattened configuration is used and a skeletal chemical mechanism with 44 species and 112 elementary reactions for n-heptane combustion is adopted. The flow structure, droplet distribution, and thermochemical parameters in the refill zone are first analyzed. It is shown that the mixture in the refill zone is heterogeneous, including evaporating droplets, vapor, and air. When the total temperature is below 950 K, the average equivalence ratio increases with the total temperature. When it is higher than 950 K, the average equivalence ratio is almost constant. Subsequently, the chemical explosive mode analysis is applied to identify the controlling reactions and dominant combustion modes in the fuel refill zone and reaction fronts. Results demonstrate that the initiation reaction (R104: n-C 7 H 16 + O 2 2-C 7 H 15 + HO 2 ) and low-temperature reaction (R107: RO 2 R'O 2 H) are dominant in the upstream and downstream of the refill zone, respectively. The intermediate species from low-temperature chemistry, R'O 2 H, is found to be important for the chemical explosive mode in the undetonated mixture. The influence of species diffusion and dispersed droplets is further analyzed. Results show that vapor autoignition facilitated by droplet evaporation occurs in the refill zone. Finally, the effects of the air total temperature on the detonation propagation speed and RDE propulsion performance are investigated. Further, it is found that the detonation propagation speed and specific impulse increase with air total temperature. The total pressure ratio first increases and then decreases as the air total temperature increases. Moreover, when the total temperature of the preheated air is above 1,300 K, the effects of low-temperature chemistry are negligible.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Integrated quantum optical phase sensor in thin film lithium niobate

Abstract The quantum noise of light, attributed to the random arrival time of photons from a coherent light source, fundamentally limits optical phase sensors. An engineered source of squeezed states suppresses this noise and allows phase detection sensitivity beyond the quantum noise limit (QNL). We need ways to use quantum light within deployable quantum sensors. Here we present a photonic integrated circuit in thin-film lithium niobate that meets these requirements. We use the second-order nonlinearity to produce a squeezed state at the same frequency as the pump light and realize circuit control and sensing with electro-optics. Using 26.2 milliwatts of optical power, we measure (2.7 ± 0.2)% squeezing and apply it to increase the signal-to-noise ratio of phase measurement. We anticipate that photonic systems like this, which operate with low power and integrate all of the needed functionality on a single die, will open new opportunities for quantum optical sensing.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Altermagnetism, kagome flat band, and Weyl fermion states in magnetically intercalated transition metal dichalcogenides

Altermagnetic (AM) compounds have recently emerged as a promising platform for realizing unconventional quantum phases, enabled by their unique spin-split band structure at zero net magnetization. Here, we present a first-principles investigation of magnetically intercalated transition metal dichalcogenides (TMDs) of the form XY 4 Z 8 (X = Mn, Fe, Co, Ni, Cr, or V; Y = Nb or Ta; and Z = Se or S), identifying a subset of new versatile AM candidates. Our results establish a systematic correlation between interatomic geometry, quantified by the ratio of interlayer to intralayer spacing, and the magnetic ground states. Systems with A-type antiferromagnetic order exhibit momentum-dependent spin splitting consistent with AM behavior. The combination of the AM spin-splitting and the spin-orbit coupling leads to the emergence of Weyl nodes together with the corresponding topological Fermi arc surface states. Moreover, we identify flat bands near the Fermi level that originate from the intercalant-induced formation of an effective kagome-like sublattice in the TMD layer. These results collectively establish magnetically intercalated TMDs as a promising platform for engineering altermagnetism, flat bands, and Weyl fermions within a single material family, facilitating the development of topological and spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Open source implementation of glued sphere discrete element method and nonspherical biomass fast pyrolysis simulation

Here, in this research, a glued-sphere Discrete Element Method (DEM) method was implemented in the open-source, Computational Fluid Dynamics (CFD) software MFiX. The implementation was verified using a cylinder-wall collision and then validated by simulating the packing and fluidization of non-spherical particles. The validated code was applied to simulate fast pyrolysis of non-spherical biomass particles in a bubbling fluidized bed. The glued sphere occupancy ratio was proposed to quantify the quality of shape resolution using glued sphere. Shape resolution showed significant influence on the packing height in the simulation of particle packing and an occupancy ratio of 80 % was recommended. Its influence is minor in fully fluidized bed but can be 8 times higher in fixed fluidized bed. Three tested heat transfer models predicted similar yields of elongated biomass fast pyrolysis. The solver developed in this research can be used to simulate other multiphase reacting flows involving non-spherical particles.

42 ENGINEERING↗
DOE OSTI2022

Double-crowned 2D semiconductor nanoplatelets with bicolor power-tunable emission

Nanocrystals (NCs) are now established building blocks for optoelectronics and their use as down converters for large gamut displays has been their first mass market. NC integration relies on a combination of green and red NCs into a blend, which rises post-growth formulation issues. A careful engineering of the NCs may enable dual emissions from a single NC population which violates Kasha’s rule, which stipulates that emission should occur at the band edge. Thus, in addition to an attentive control of band alignment to obtain green and red signals, non-radiative decay paths also have to be carefully slowed down to enable emission away from the ground state. Here, we demonstrate that core/crown/crown 2D nanoplatelets (NPLs), made of CdSe/CdTe/CdSe, can combine a large volume and a type-II band alignment enabling simultaneously red and narrow green emissions. Moreover, we demonstrate that the ratio of the two emissions can be tuned by the incident power, which results in a saturation of the red emission due to non-radiative Auger recombination that affects this emission much stronger than the green one. Finally, we also show that dual-color, power tunable, emission can be obtained through an electrical excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Overexpression of a Sugarcane BAHD Acyltransferase Alters Hydroxycinnamate Content in Maize Cell Wall

The purification of hydroxycinnamic acids [ p -coumaric acid ( p CA) and ferulic acid (FA)] from grass cell walls requires high-cost processes. Feedstocks with increased levels of one hydroxycinnamate in preference to the other are therefore highly desirable. We identified and conducted expression analysis for nine BAHD acyltransferase ScAts genes from sugarcane. The high conservation of AT10 proteins, together with their similar gene expression patterns, supported a similar role in distinct grasses. Overexpression of ScAT10 in maize resulted in up to 75% increase in total p CA content. Mild hydrolysis and derivatization followed by reductive cleavage (DFRC) analysis showed that p CA increase was restricted to the hemicellulosic portion of the cell wall. Furthermore, total FA content was reduced up to 88%, resulting in a 10-fold increase in the p CA/FA ratio. Thus, we functionally characterized a sugarcane gene involved in p CA content on hemicelluloses and generated a C4 plant that is promising for valorizing p CA production in biorefineries.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Effect of framework Al pairing on NO storage properties of Pd-CHA passive NOx adsorbers

For this study, three Pd/H-CHA samples were prepared containing 53.0%, 10.8% and 6.5% paired Al sites at near fixed Si/Al ratio and similar Pd loading. According to H 2 temperature-programmed reduction, Pd was present almost exclusively as isolated cations in the two samples containing the higher concentrations of paired Al sites, whereas in the other sample PdO was also present. Simulated lean cold start tests on the fresh samples conducted in a microflow reactor showed that the sample containing PdO stored the lowest amount of NOx. When tested with CO/H 2 , the sample containing 53.0% paired Al sites showed significantly better storage capacity than the other samples and deactivated less rapidly upon sequential tests. Experiments using lean gasoline engine exhaust revealed similar trends. This study showed that a high concentration of paired Al sites in Pd/H-CHA is beneficial for NOx storage capacity, thermal durability, and minimizing deactivation in the presence of CO/H 2 .

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

A multi-length-scale investigation of the applicability of ductility laws for annealed and work-hardened copper

Small-scale mechanical testing provides unique advantages over conventional testing in investigating the mechanical response of nuclear materials. While small-scale testing enables accelerated materials research, it raises the question of comparability to large-scale properties for engineering design considerations. Among different mechanical properties for structural design considerations such as yield and ultimate tensile stress, ductility is of critical importance with respect to structural component health. The effectiveness of using small-scale mechanical testing for probing these mechanical properties is dictated by understanding how the mechanical responses translate from the microscale to the engineering scale. Therefore, a better understanding of size scaling effects via gathering and analysis of experimental data is required to bridge length-scales. Further, this work builds upon previous reports to provide statistical data on how mechanical response changes as the size of the specimens are reduced from conventional sizes. One hundred twenty mesoscale tensile coupons of oxygen-free high thermal conductivity (OFHC) copper in work-hardened and annealed state have been manufactured using micro-wire electrical discharge machining (EDM) and tested under uniaxial tension. The mesoscale specimens have dimensions dictated by pre-selected geometric ratios (i.e., gauge section length over the square root of the cross-section area) with gauge length dimensions of 3 mm (or less) and sub-millimeter gauge widths and thicknesses. The mesoscale responses were compared to bulkscale properties to reveal the effect of specimen size on the mechanical response as a function of grain size and material state for a single phase face-centered cubic metal.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prenol production in a microbial host via the “Repass” Pathways

Prenol and isoprenol are promising advanced biofuels and serve as biosynthetic precursors for pharmaceuticals, fragrances, and other industrially relevant compounds. Despite engineering improvements that circumvent intermediate cytotoxicity and lower energy barriers, achieving high titer ‘mevalonate (MVA)-derived’ prenol has remained elusive. Difficulty in selective prenol production stems from the necessary isomerization of isopentenyl diphosphate (IPP) to dimethylallyl diphosphate (DMAPP) as well as the intrinsic toxicity of these diphosphate precursors. Here, the expression of specific isopentenyl monophosphate kinases with model-guided enzyme substitution of diphosphate isomerases and phosphatases enabled selective cycling of monophosphates and diphosphates, dramatically improving prenol titers and selectivity in Escherichia coli. Pairing this approach with the canonical MVA pathway resulted in 300 mg/L prenol at a 30:1 ratio with isoprenol. Further pairing with the “IPP-Bypass” pathway resulted in 526 mg/L prenol at a 72:1 ratio with isoprenol, the highest and purest MVA-derived prenol titer to date. Additionally, modifying this “IPP-Repass” for DMAPP production and coexpressing the prenyltransferase acPT1 yielded 48.3 mg/L of the potential therapeutic precursor drupanin from p-coumarate. These novel repass pathways establish a unique strategy for tuning diphosphate precursors to drive isoprenoid biosynthesis and prenylation reactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Influence of Hydrogen and Oxygen on the Structure and Properties of Sputtered Magnesium Zirconium Oxynitride Thin Films

Nitride materials with mixed ionic and covalent bonding character and resulting good charge transport properties are attractive for optoelectronic devices. Recently, Mg-based ternary nitride materials were found to have large dielectric constants and high absorption coefficients with bandgaps appropriate for photovoltaic applications. However, their degenerate carrier concentrations still hinder their possible applications in solar cells and related optoelectronic devices. Therefore, further understanding and engineering of the parameters controlling the material properties of these ternary nitrides is highly desirable. In this paper we report that the structural, optical and electrical properties of magnesium zirconium oxynitride (MZNO) thin films synthesized by combinatorial sputtering with a wide range of cation compositions can be affected by incorporation of oxygen and hydrogen. Excess oxygen improved the crystallinity of MZNO thin films whereas hydrogen attracted oxygen and formed Mg-rich oxide layers at the grain boundaries which in turn reduced the conductivity. On the other hand, optical properties are more sensitive to the composition – both cation and anion ratios – rather than the presence of hydrogen. Compared to cation-stoichiometric MZNO (10 19 –10 20 cm -3 ), substantial reduction of carrier concentration down to ~10 14 cm -3 was achieved under Mg-rich conditions by supplying hydrogen during growth. Photoluminescence measurements showed that the films prepared with hydrogen were optoelectronically active. Overall, this study demonstrates that the material properties of MZN thin films can be significantly influenced by incorporation of oxygen and hydrogen.

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

Enhanced Reactivity of Accessible Protons in Sodalite Cages of Faujasite Zeolite

We report Faujasite (FAU) zeolites (with Si/Al ratio of ca. 1.7) undergo mild dealumination at moderate ion exchange conditions (0.01 to 0.6 M of NH 4 NO 3 solutions) resulting in protons circumscribed by sodalite cages becoming accessible for reaction without conspicuous changes to bulk crystallinity. The ratio of protons in sodalite cages (H SOD ) to supercages (H SUP ) can be systematically manipulated from 0 to ca. 1 by adjusting ammonium concentrations used in ion exchange. The fraction of accessible protons in the sodalite cages is assessed by virtue of infrared spectra for H-D exchange of deuterated propane based on the band area ratio of OD 2620 /OD 2680 (OD SOD /OD SUP ). Protons in sodalite cages (H- SOD ) show higher rate constants of propane dehydrogenation (k D ) and cracking (k C ) than protons in supercages (H SUP ) plausibly due to confinement effects being more prominent in smaller voids. Rate constants of dehydrogenation and cracking including k D /k C ratios are also augmented as the fraction of accessible protons in the sodalite cages is enhanced. These effects of accessibility and reactivity of protons in sodalite cages hitherto inconspicuous are revealed herein via methods that systematically increase accessibility of cations located in sodalite cages.

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

Target Detection via Cognitive Radars Using Change-Point Detection, Learning, and Adaptation

Many radar detection algorithms that assume a stationary environment (clutter) have been proposed and analyzed over the years. However, in practice, changes in the nonstationary environment can perturb the parameters of the clutter distribution, or even alter the clutter distribution family, which can greatly deteriorate the target detection capability. To avoid such potential performance degradation, cognitive radar systems are envisioned which are required to rapidly realize the nonstationarity, accurately learn the new characteristics of the environments, and adaptively update the detector. In this paper, aiming to develop a fully cognitive radar for target detection in nonstationary environments, we propose a unifying framework that integrates (i) change-point detection of clutter distributions by using a data-driven cumulative sum (CUSUM) algorithm and its extended version, (ii) learning/identification of clutter distribution by applying sparse theory and kernel density estimation methods, and (iii) adaptive target detection by automatically modifying the likelihood-ratio test and corresponding detection threshold. Further, with extensive numerical examples, we demonstrate the achieved improvements in detection performance due to the proposed framework in comparison to a nonadaptive case, an adaptive matched filter (AMF) method, and the clairvoyant case. Herein, we also use Wilcoxon rank-sum tests to evaluate the statistical significance of the performance improvements

42 ENGINEERING↗
DOE OSTI2022

The effect of micro-encapsulation on thermal characteristics of metallic phase change materials

Micro-encapsulated phase change material with metallic core can work under high temperature for energy storage purpose, making it an appealing candidate for renewable energy technologies, such as thermal energy storage for concentrating solar power plants. Here, the objective of this work is to study the impact of encapsulation on the thermal performance of the micro-encapsulated phase change materials under various operating conditions. To evaluate the thermal performance of the micro-encapsulated phase change material particles, the governing equation of transient heat conduction with phase change in spheres with composite walls is solved numerically. The impact of encapsulation shell on the convective heat transfer rate, total energy absorption, latent heat ratio, energy density, and duration of phase change is presented and analyzed under different operating conditions. Three different core materials including tin, aluminum and copper with distinct Stephan numbers are investigated. In addition to the encapsulation shell effect, this model can be used to study micro-encapsulated phase change materials with different material compositions, core to shell ratios, and it can be used to analyze the impact of air gaps in between materials. Understanding the thermal performance at particle level is essential, and the results of this study could potentially be used as input for thermal energy storage system level analysis, such as the charging and discharging processes.

42 ENGINEERING↗