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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Electronic doping of transition metal oxide perovskites

CaFeO{sub 3} is a prototypical negative charge transfer oxide that undergoes electronic metal-insulator transition concomitant with a dilation and contraction of nearly rigid octahedra. Altering the charge neutrality of the bulk system destroys the electronic transition, while the structure is significantly modified at high charge content. Using density functional theory simulations, we predict an alternative avenue to modulate the structure and the electronic transition in CaFeO{sub 3}. Charge distribution can be modulated using strain-rotation coupling and thin film engineering strategies, proposing themselves as a promising avenue for fine tuning electronic features in transition metal-oxide perovskites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Improved Methods for Modeling Functional Transition Metal Compounds in Complex Environments: Ground States, Excited States, and Spectroscopies

Rapid advances in energy applications require new theory and computational models to provide guidance for interpretation of experimental results and mechanistic understanding. New theory development is necessary to treat systems of increasing complexity, size, and relevance to real applications. Functional transition metal compounds, including molecules, clusters, nanoparticles, surfaces, and solids, provide particular promise for magnetic, optical, and catalytic applications. However, such systems can be exceptionally challenging to model. To make progress in understanding and designing transition metal compounds for energy applications, theory must be able to simulate such systems in complex environments, as well as simulate the spectra of such complex systems to provide direct connections with experiment. Leveraging the independent expertise of the team’s members, this project aimed to make inroads to the theoretical and computational challenges associated with studying transition metal compounds, their reaction chemistry, photophysics and photochemistry, and response to spectroscopic interrogation.

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

How to sustainably feed a microbe: Strategies for biological production of carbon-based commodities with renewable electricity

As interest and application of renewable energy grows, strategies are needed to align the asynchronous supply and demand. Microbial metabolisms are a potentially sustainable mechanism for transforming renewable electrical energy into biocommodities that are easily stored and transported. Acetogens and methanogens can reduce carbon dioxide to organic products including methane, acetic acid, and ethanol. The library of biocommodities is expanded when engineered metabolisms of acetogens are included. Typically, electrochemical systems are employed to integrate renewable energy sources with biological systems for production of carbon-based commodities. Within these systems, there are three prevailing mechanisms for delivering electrons to microorganisms for the conversion of carbon dioxide to reduce organic compounds: (1) electrons can be delivered to microorganisms via H 2 produced separately in a electrolyzer, (2) H 2 produced at a cathode can convey electrons to microorganisms supported on the cathode surface, and (3) a cathode can directly feed electrons to microorganisms. Each of these strategies has advantages and disadvantages that must be considered in designing full-scale processes. Furthermore, this review considers the evolving understanding of each of these approaches and the state of design for advancing these strategies toward viability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1998

Key Issues for Aerospace Applications of Ceramic Matrix Composites

Ceramic matrix composites (CMC) offer significant advantages for future aerospace applications including turbine engine and liquid rocket engine components, thermal protection systems, and "hot structures". Key characteristics which establish ceramic matrix composites as attractive and often enabling choices are strength retention at high temperatures and reduced weight relative to currently used metallics. However, due to the immaturity of this class of materials which is further compounded by the lack of experience with CMC's in the aerospace industry, there are significant challenges involved in the development and implementation of ceramic matrix composites into aerospace systems. Some of the more critical challenges are attachment and load transfer methodologies; manufacturing techniques, particularly scale up to large and thick section components; operational environment resistance; damage tolerance; durability; repair techniques; reproducibility; database availability; and the lack of validated design and analysis tools. The presentation will examine the technical issues confronting the application of ceramic matrix composites to aerospace systems and identify the key material systems having potential for substantial payoff relative to the primary requirements of light weight and reduced cost for future systems. Current programs and future research opportunities will be described in the presentation which will focus on materials and processes issues.

Clinton, R. G., Jr.↗
DOE OSTI2013

Engineering phenolics metabolism in the grasses using transcription factors

The economical competitiveness of agriculture-derived biofuels can be significantly enhanced by increasing biomass/acre yields and by furnishing the desired carbon balance for facilitating liquid fuel production (e.g., ethanol) or for high-energy solid waste availability to be used as biopower (e.g., for electricity production). Biomass production and carbon balance are tightly linked to the biosynthesis of phenolic compounds, which are found in crops and in agricultural residues either as lignins, as part of the cell wall, or as soluble phenolics which play a variety of functions in the biology of plants. The grasses, in particular maize, provide the single major source of agricultural biomass, offering significant opportunities for increasing renewable fuel production. Our laboratory has pioneered the use of transcription factors for manipulating plant metabolic pathways, an approach that will be applied here towards altering the composition of phenolic compounds in maize. Previously, we identified a small group of ten maize R2R3-MYB transcription factors with all the characteristics of regulators of different aspects of phenolic biosynthesis. Here, we propose to investigate the participation of these R2R3-MYB factors in the regulation of soluble and insoluble maize phenolics, using a combination of over-expression and down-regulation of these transcription factors in transgenic maize cultured cells and in maize plants. Maize cells and plants altered in the activity of these regulatory proteins will be analyzed for phenolic composition by targeted metabolic profiling. Specifically, we will I) Investigate the effect of gain- and loss-of-function of a select group of R2R3-MYB transcription factors on the phenolic composition of maize plants and II) Identify the biosynthetic genes regulated by each of the selected R2R3-MYB factors. While a likely outcome of these studies are transgenic maize plants with altered phenolic composition, this research will significantly contribute to understanding how different branches of the phenolic biosynthetic grid are regulated. Given the conservation of the selected regulators in other grasses, results derived from this project are likely to provide important tools for the manipulation of phenolic compounds in other emerging biomass producers (e.g., switchgrass or miscanthus), either through conventional breeding techniques (e.g., marker-assisted breeding) or by using transgenic approaches.

09 BIOMASS FUELS↗
DOE OSTI2016

Band edge engineering of oxide photoanodes for photoelectrochemical water splitting: Integration of subsurface dipoles with atomic-scale control

One of the crucial parameters dictating the efficiency of photoelectrochemical water-splitting is the semiconductor band edge alignment with respect to hydrogen and oxygen redox potentials. Despite the importance of metal oxides in their use as photoelectrodes, studies to control the band edge alignment in aqueous solution have been limited predominantly to compound semiconductors with modulation ranges limited to a few hundred mV. The ability to modulate the flat band potential of oxide photoanodes by as much as 1.3 V, using the insertion of subsurface electrostatic dipoles near a Nb-doped SrTiO 3 /aqueous electrolyte interface is reported. Lastly, the tunable range achieved far exceeds previous reports in any semiconductor/aqueous electrolyte system and suggests a general design strategy for highly efficient oxide photoelectrodes.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Rotor systems research aircraft predesign study. Volume 2: Conceptual study report

The overall feasibility of the technical requirements and concepts for a rotor system research aircraft (RSRA) was determined. The designs of two aircraft were then compared against the RSRA requirements. One of these is an all new aircraft specifically designed as an RSRA vehicle. A new main rotor, transmission, wings, and fuselage are included in this design. The second aircraft uses an existing Sikorsky S-61 main rotor, an S-61 roller gearbox, and a highly modified Sikorsky S-67 airframe. The wing for this aircraft is a new design. Both aircraft employ a fan-in-fin anti-torque/yaw control system, T58-GE-16 engines for rotor power, and TF34-GE-2 turbofans for auxiliary thrust. Each aircraft meets the basic requirements and goals of the program. The all new aircraft has inflight variable main rotor shaft tilt, a side-by-side cockpit seating arrangement, and is slightly faster in the compound mode. It is also somewhat lighter since it uses new dynamic components specifically designed for the RSRA. Preliminary development plans, including schedules and costs, were prepared for both of these aircraft.

Schmidt, S. A.↗
DOE OSTI2024

Layered and Low-Dimensional Lead, Silver, and Bismuth Halide Perovskites Directed by Halogen-Substituted Spacer Cations

Hybrid organic–inorganic metal halides provide a diverse parameter space in which the optoelectronic properties can be tuned through the composition. The compositional tunability extends to the metal site, which can be expanded from single valent metals (e.g., Pb 2+ ) to multivalent metals (e.g., Ag + and Bi 3+ ), and the dimension (2D, 1D, or 0D). However, a deeper understanding of how the organic cations template these metal halide structures is needed. Here, we synthesize and study the structures of a series of new layered and low-dimensional metal (Pb, Ag, and Bi) halides templated by the halogenated aryl spacer cations 2-chlorobenzylammonium (2ClBZ) and 3-chloro-2-fluorobenzylammonium (3Cl2FBZ). We report new lead perovskites, (3Cl2FBZ) 2 PbBr 4 , (2ClBZ) 3 PbI 5 , and (3Cl2FBZ) 2 PbI 4 , and compare them to their silver and/or bismuth analogs (2ClBZ) 4 AgBiBr 8 , (3Cl2FBZ) 4 AgBiBr 8 , (2ClBZ) 3 Bi 2 I 9 , and (3Cl2FBZ) 4 Bi 2 I 10 . In all structures, the halogen-substituted cations result in 2D or “pseudo-2D” layering, but the different halogen substituents introduce different distortions (tilting, octahedral distortion) and dimensional reduction to 1D or 0D depending on the metal and halide compositions. Optical absorption measurements reveal the bandgaps are tunable through metal sites, dimension, and cations to different extents. Furthermore, the 1D (3Cl2FBZ) 4 Bi 2 I 10 crystallizes in the noncentrosymmetric space group Cmc2 1 and exhibits second-harmonic generation (SHG). Furthermore, the organic–inorganic interactions and resultant structural distortions examined here provide insights toward the engineering of noncentrosymmetry and dimensional control in hybrid metal halide perovskites.

Cations↗
DOE OSTI2010

Coupling of single InGaAs quantum dots to the plasmon resonance of a metal nanocrystal

The authors report the coupling of single InGaAs quantum dots (QDs) to the surface plasmon resonance of a metal nanocrystal. Clear enhancement of the photoluminescence (PL) in the spectral region of the surface plasmon resonance is observed which splits up into distinct emission lines from single QDs in micro-PL. The hybrid metal-semiconductor structure is grown by molecular beam epitaxy on GaAs (100) utilizing the concept of self-organized anisotropic strain engineering for realizing ordered arrays with nanometer-scale precise positioning of the metal nanocrystals with respect to the QDs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Controlling $T_c$ through Band Structure and Correlation Engineering in Collapsed and Uncollapsed Phases of Iron Arsenides

Recent observations of selective emergence (suppression) of superconductivity in the uncollapsed (collapsed) tetragonal phase of LaFe 2 As 2 has rekindled interest in understanding what features of the band structure control the superconducting $T_c$. In this work, we show that the proximity of the narrow Fe-$d_{xy}$ state to the Fermi energy emerges as the primary factor. In the uncollapsed phase this state is at the Fermi energy, and is most strongly correlated and a source of enhanced scattering in both single and two particle channels. The resulting intense and broad low energy spin fluctuations suppress magnetic ordering and simultaneously provide glue for Cooper pair formation. In the collapsed tetragonal phase, the $d_{xy}$ state is driven far below the Fermi energy, which suppresses the low-energy scattering and blocks superconductivity. A similar source of broad spin excitation appears in uncollapsed and collapsed phases of CaFe 2 As 2 . This suggests controlling coherence provides a way to engineer $T_c$ in unconventional superconductors primarily mediated through spin fluctuations.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Effects of engine emissions from high-speed civil transport aircraft: A two-dimensional modeling study, part 1

The AER two-dimensional chemistry-transport model is used to study the effect on stratospheric ozone (O3) from operations of supersonic and subsonic aircraft. The study is based on six emission scenarios provided to AER. The study showed that: (1) the O3 response is dominated by the portion of the emitted nitrogen compounds that is entrained in the stratosphere; (2) the entrainment is a sensitive function of the altitude at which the material is injected; (3) the O3 removal efficiency of the emitted material depends on the concentrations of trace gases in the background atmosphere; and (4) evaluation of the impact of fleet operations in the future atmosphere must take into account the expected changes in trace gas concentrations from other activities. Areas for model improvements in future studies are also discussed.

Ko, Malcolm K. W.↗
DOE OSTI2017

A UNIFAC-Based Approach to Gasoline Droplet Evaporation and the Role of Oxygenates on PM Precursor Vaporization

In some studies, a relationship has been observed between increasing ethanol content in gasoline and increased particulate matter (PM) emissions from vehicles equipped with spark ignition engines. The fundamental cause of the PM increase seen for moderate ethanol concentrations is not well understood. As a result, existing PM indices such as PMI may not be indicative of measured PM emissions for oxygenated biofuel blends. Ethanol features a greater heat of vaporization (HOV) than gasoline and also influences vaporization by altering the liquid and vapor composition throughout the vaporization process. A droplet vaporization model was developed to explore ethanol's effect on the evaporation of aromatic compounds known to be PM precursors. The evolving droplet composition is modeled as a distillation process, with non-ideal interactions between oxygenates and hydrocarbons accounted for using UNIFAC group contribution theory. Detailed hydrocarbon analysis was applied to fuel samples, and used as input for the initial droplet composition. The droplet can be modeled in terms of energy transfer, which in turn provides the transient mass transfer, droplet temperature, and droplet diameter. Model predictions suggest that non-ideal vapor-liquid equilibrium along with an increase in HOV can alter the droplet composition evolution. Results predict that the presence of ethanol causes enrichment of the higher boiling fractions (T90+) in the aromatic components as well as lengthens the droplet lifetime. A simulation of the evaporation process in a transient environment as experienced within an engine cylinder predicts a decrease in mixing time of the heaviest fractions of the fuel prior to spark initiation, possibly explaining observations linking ethanol to PM. A correlation between liquid phase PM precursors and measured PM emissions is shown.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Separating Miscible Liquid–Liquid Mixtures Using Supported Ionic Liquid Membranes

Supported liquid membranes (SLMs) are promising in separating miscible liquid–liquid mixtures, which has been a key challenge in wastewater treatment and other applications. However, SLMs suffer from poor durability due to the loss of the liquid phase. In current work, ionic liquids (ILs) with high stability have been impregnated into polyvinylidene fluoride membranes to separate miscible benzene–heptane mixtures. The two imidazolium-based ILs, that is, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF 6 ]) and 1-butyl-3-methylimidazolium tris(pentafluoroethyl) trifluorophosphate ([BMIM][FAP]), were tested in supported ionic liquid membranes (SILMs) for the benzene–heptane separation. Both ILs show successful separation within 48 h as indicated by nuclear magnetic resonance results. Compared to the SILM with [BMIM][FAP], the SILM with [BMIM][PF 6 ] has lower throughput and higher selectivity. The higher selectivity can be attributed to the higher hydrophilicity of [BMIM][PF 6 ], which results in strong repulsion against heptane. The lower throughput can be attributed to the higher hydrophilicity as well since it lowers the solubility of benzene in [BMIM][PF 6 ]. The stability of IL in SILMs has also been investigated via multiple separation cycles. The scanning electron microscopy, weight change of SILMs, and separation results indicate that the separation efficiency of the [BMIM][PF 6 ] SILM does not degrade for up to 144 h. The SILM has been further optimized with curvature design (i.e., curved SILM) to increase the interfacial area and thus increase the separation throughput, where the curved SILM separation device was 3D-printed. Here, the findings here have important implications on design and application of SILMs in separating miscible liquid–liquid mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Isolation and Purification of Monofunctional Methoxyphenols from Loblolly Pine Biocrude

Methoxyphenols (MPs) are valuable chemicals in liquid intermediates from pyrolysis of lignocellulosic biomass. The use of a single technique to recover a high-purity bioproduct of MPs from pyrolysis liquid is challenging. The purpose of this study is to combine distillation and chromatography techniques in sequence to recover exclusively eugenols and guaiacols as monofunctional MPs in biocrude produced from pyrolysis of loblolly pine with a nonzeolite alumina catalyst. A biocrude containing 11.0 wt% of the targeted monofunctional MPs was first distilled in two stages to recover an MP-rich fraction with 49.3 wt% concentration of MPs at a recovery efficiency of 86.9%. A flash chromatography separation using silica gel adsorbent was then used to purify the MP-enriched distillate. A final MP bioproduct with average purity of 87.3-93.1 wt% was achieved. Here, the average efficiency of the chromatography separation step varied between 73.9-82.5% depending on the silica particle size used.

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

Relevance of 4f-3d exchange to finite-temperature magnetism of rare-earth permanent magnets: An ab-initio-based spin model approach for NdFe{sub 12}N

A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe{sub 12}N, is a material that goes beyond today's champion magnet compound Nd{sub 2}Fe{sub 14}B in its intrinsic magnetic properties with a simpler crystal structure. Calculated temperature dependence of the magnetization and the anisotropy field agrees with the latest experimental results in the leading order. Having put the realistic observables under our numerical control, we propose that engineering 5d-electron-mediated indirect exchange coupling between 4f-electrons in Nd and 3d-electrons from Fe would most critically help enhance the material's utility over the operation-temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Development of molecular dynamics potential for uranium silicide fuels

Use of uranium–silicide (U-Si) in place of uranium dioxide (UO2) is one of the promising concepts being proposed to increase the accident tolerance of nuclear fuels. This is due to a higher thermal conductivity than UO2 that results in lower centerline temperatures. U-Si also has a higher fissile density, which may enable some new cladding concepts that would otherwise require increased enrichment limits to compensate for their neutronic penalty. However, many critical material properties for U-Si have not been determined experimentally. For example, silicide compounds (U3Si2 and U3Si) are known to become amorphous under irradiation. There was clear independent experimental evidence to support a crystalline to amorphous transformation in those compounds. However, it is still not well understood how the amorphous transformation will affect on fuel behavior. It is anticipated that modeling and simulation may deliver guidance on the importance of various properties and help prioritize experimental work. In order to develop knowledge-based models for use at the engineering scale with a minimum of empirical parameters and increase the predictive capabilities of the developed model, inputs from atomistic simulations are essential. First-principles based density functional theory (DFT) calculations will provide the most reliable information. However, it is probably not possible to obtain kinetic information such as amorphization under irradiation directly from DFT simulations due to size and time limitations. Thus, a more feasible way may be to employ molecular dynamics (MD) simulation. Unfortunately, so far no MD potential is available for U-Si to discover the underlying mechanisms. Here, we will present our recent progress in developing a U-Si potential from ab initio data. This work is supported by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program funded by the U.S. Department of Energy, Office of Nuclear Energy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Engineering Pseudomonas putida KT2440 for chain length tailored free fatty acid and oleochemical production

Abstract Despite advances in understanding the metabolism of Pseudomonas putida KT2440, a promising bacterial host for producing valuable chemicals from plant-derived feedstocks, a strain capable of producing free fatty acid-derived chemicals has not been developed. Guided by functional genomics, we engineered P. putida to produce medium- and long-chain free fatty acids (FFAs) to titers of up to 670 mg/L. Additionally, by taking advantage of the varying substrate preferences of paralogous native fatty acyl-CoA ligases, we employed a strategy to control FFA chain length that resulted in a P. putida strain specialized in producing medium-chain FFAs. Finally, we demonstrate the production of oleochemicals in these strains by synthesizing medium-chain fatty acid methyl esters, compounds useful as biodiesel blending agents, in various media including sorghum hydrolysate at titers greater than 300 mg/L. This work paves the road to produce high-value oleochemicals and biofuels from cheap feedstocks, such as plant biomass, using this host.

59 BASIC BIOLOGICAL SCIENCES↗