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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bacterial volatile organic compound specialists in the phycosphere

Abstract Labile dissolved organic carbon in the surface oceans accounts for about one-fourth of carbon produced through photosynthesis and turns over on average every 3 days, fueling one of the largest engines of microbial heterotrophic production on the planet. Volatile organic compounds are poorly constrained components of dissolved organic carbon. Here, we detected 72 m/z signals, corresponding to unique volatile organic compounds, including petroleum hydrocarbons, totaling ~18.5 nM in the culture medium of a model diatom. In five cocultures with bacteria adapted to grow with this diatom, 1–59 m/z signals were depleted. Two of the most active volatile organic compound consumers, Marinobacter and Roseibium, contained more genes encoding volatile organic compound oxidation proteins, and attached to the diatom, suggesting volatile organic compound specialism. With nanoscale secondary ion mass spectrometry and stable isotope labeling, we confirmed that Marinobacter incorporated carbon from benzene, one of the depleted m/z signals detected in the co-culture. Diatom gross carbon production increased by up to 29% in the presence of volatile organic compound consumers, indicating that volatile organic compound consumption by heterotrophic bacteria in the phycosphere—a region of rapid organic carbon oxidation that surrounds phytoplankton cells—could impact global rates of gross primary production.

Environmental Sciences & Ecology↗
DOE OSTI2021

Fatty acid derived alkyl ether fuels for compression ignition

A fuel for an internal combustion engine includes a fatty alkyl ether having a formula corresponding to formula (II): wherein x is 1-8, and y is 0 to 3; and the alkyl is an alkyl group having a number of carbon atoms that is less than the number of carbon atoms in the alkyl chain on the opposite side of the oxygen atom. The fatty alky ether can be used as a neat fuel or blend with biodiesel, diesel, ethanol or other fuels. The fatty alkyl ethers are improved in cetane number and cold flow properties over a biodiesel with fatty acid methyl acid methyl ester compounds. This is particularly valuable for compression ignition engines. A method of combustion in several types of engines is also disclosed.

Monroe, Eric↗
DOE OSTI2021

Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds

Yb 14 MnSb 11 and Yb 14 MgSb 11 have rapidly risen to prominence as high-performing p-type thermoelectric materials. However, the fairly complex crystal structure of A 14 MX 11 Zintl compounds renders the interpretation of the electronic band structure obscure, making it difficult to chemically guide band engineering and optimization efforts. In this work, we delineate the valence-balanced Zintl chemistry of A 14 MX 11 compounds using the molecular orbital theory. By analyzing the electronic band structures of Yb 14 MgSb 11 and Yb 14 AlSb 11 , we show that the conduction band minimum is composed of either an antibonding molecular orbital originating from the (Sb 3 ) 7– trimer or a mix of atomic orbitals of A, M, and X. The singly degenerate valence band is comprised of non-bonding Sb pz orbitals primarily from the Sb atoms in the (MSb 4 ) m– tetrahedra and of isolated Sb atoms distributed throughout the unit cell. Such a chemical understanding of the electronic structure enables strategies to engineer electronic properties (e.g., the bandgap) of A 14 MX 11 compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Bioconversion of Thermochemical Intermediates

Thermochemical (TC) biofuels production via both pyrolysis and hydrothermal liquefaction produces aqueous waste streams, typically with organic compounds at concentrations of -50-100 g/L. These streams represent a wastewater treatment cost and carbon loss for the TC biorefinery, but the concentration range for these compounds is ideal for bioconversion. To that end, the Bioconversion of Thermochemical Intermediates (BTI) project is developing advanced analytics and engineered microbes to convert these waste streams to co-products, with the overall aim of improving the economics and carbon conversion efficiency of TC biorefining. To date, we have primarily focused on development of advanced analytical chemistry approaches to fully characterize TC aqueous streams and engineering of Pseudomonas putida for conversion of non-conventional substrates, including methylated phenolics, cyclic ketones, furans, and C1-C3 light oxygenates, into atom-efficient products. Two primary challenges are the rapid deployment of aqueous-compatible analytics to changing upstream conditions and dealing with the toxicity of the feed streams to engineered microbes. The project efforts have resulted in engineered strains of P. putida able to consume 90% of the organic compounds in aqueous waste streams from catalytic fast pyrolysis, more than 300-fold toxicity tolerance improvements in P. putida, and carbon closures exceeding 90% for TC wastewater streams across multiple processing technologies.

BASIC BIOLOGICAL SCIENCES,BIOMASS FUELS↗
DOE OSTI2021

Nuclear and chloroplast genome engineering of a productive non-model alga Desmodesmus armatus: Insights into unusual and selective acquisition mechanisms for foreign DNA

Despite the tremendous potential of algae to contribute to a future bioeconomy, there are practical and theoretical limitations to how well naturally sourced species and strains can perform in an outdoor setting. The application of biotechnology to modulate and engineer algae metabolism or to increase performance, resilience, or produce novel compounds, offers opportunities to overcome some of the major commercialization barriers. There are numerous approaches reported in the literature having variable success on genetic engineering of algae with non-model algae often presenting unique challenges to genetic engineering. We report here on successful nuclear and chloroplast genomic integration of selection marker resistance in the non-model alga Desmodesmus armatus. Nuclear transformation was accomplished using both electroporation and Agrobacterium-mediated approaches. However, in all surviving transformants, DNA integration was accompanied by excision and/or rearrangement of the gene of interest and fluorescence reporter coding sequences. Similarly, chloroplast transformation was successfully accomplished using a biolistic DNA delivery method. For these transformants, we also observed off-target mutations in the chloroplast genome, not previously observed in other, more routinely used, algae species. Finally, we present insights into potential mechanisms for these observed truncations, rearrangements, and mutations in D. armatus.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Understanding and Tuning Magnetism in Layered Ising‐Type Antiferromagnet FePSe 3 for Potential 2D Magnet

Abstract Recent developments in 2D magnetic materials have motivated the search for new van der Waals magnetic materials, especially Ising‐type magnets with strong magnetic anisotropy. Fe‐based M P X 3 ( M = transition metal, X = chalcogen) compounds such as FePS 3 and FePSe 3 both exhibit an Ising‐type magnetic order, but FePSe 3 receives much less attention compared to FePS 3 . This work focuses on establishing the strategy to engineer magnetic anisotropy and exchange interactions in this less‐explored compound. Through chalcogen and metal substitutions, the magnetic anisotropy is found to be immune against S substitution for Se whereas tunable only with heavy Mn substitution for Fe. In particular, Mn substitution leads to a continuous rotation of magnetic moments from the out‐of‐plane direction toward the in‐plane. Furthermore, the magnetic ordering temperature displays non‐monotonic doping dependence for both chalcogen and metal substitutions but due to different mechanisms. These findings provide deeper insight into the Ising‐type magnetism in this important van der Waals material, shedding light on the study of other Ising‐type magnetic systems as well as discovering novel 2D magnets for potential applications in spintronics.

2D magnet↗
DOE OSTI2020

Engineering sensitivity and specificity of AraC-based biosensors responsive to triacetic acid lactone and orsellinic acid

Abstract We previously described the design of triacetic acid lactone (TAL) biosensor ‘AraC-TAL1’, based on the AraC regulatory protein. Although useful as a tool to screen for enhanced TAL biosynthesis, this variant shows elevated background (leaky) expression, poor sensitivity and relaxed inducer specificity, including responsiveness to orsellinic acid (OA). More sensitive biosensors specific to either TAL or OA can aid in the study and engineering of polyketide synthases that produce these and similar compounds. In this work, we employed a TetA-based dual-selection to isolate new TAL-responsive AraC variants showing reduced background expression and improved TAL sensitivity. To improve TAL specificity, OA was included as a ‘decoy’ ligand during negative selection, resulting in the isolation of a TAL biosensor that is inhibited by OA. Finally, to engineer OA-specific AraC variants, the iterative protein redesign and optimization computational framework was employed, followed by 2 rounds of directed evolution, resulting in a biosensor with 24-fold improved OA/TAL specificity, relative to AraC-TAL1.

Wang, Zhiqing↗
DOE OSTI2022

Understanding formation mechanisms of intermetallic compounds in dissimilar Al/steel joint processed by resistance spot welding

Here, this paper confirmed the formation mechanism of intermetallic compounds (IMCs) in Al/steel resistance spot welds with transmission electron microscopy, electron backscatter diffraction, nanoindentation and thermodynamic calculations. In particular, the formation of AlFe with BCC_B2 structure, which is not commonly seen in welds, was identified. The formation mechanism of IMCs at the high welding energy region is described as follows. Al 13 Fe 4 first nucleates from the Al side, followed by Al 5 Fe 2 growth with Fe atoms accumulating at the Al 13 Fe 4 grain boundaries. Then, Al 5 Fe 2 grains grow continuously to coarse columnar grains, and AlFe forms at the interface of Al 5 Fe 2 grains and the ferrite phase. Lastly, the needle-like Al 13 Fe 4 forms in the cooling process. At the middle welding energy region, only equiaxed Al 5 Fe 2 and small Al 13 Fe 4 grains are formed at the interface because of the lower diffusion rates of Al and Fe, hence postponing the growth of Al 5 Fe 2 and Al 13 Fe 4 . At the low welding energy region, only sporadic Al 5 Fe 2 and Al 13 Fe 4 grains are formed surrounded by the Al phase.

42 ENGINEERING↗
DOE OSTI2022

Methods and systems for methylotrophic production of organic compounds

The present disclosure identifies pathways, mechanisms, systems and methods to confer production of carbon-based products of interest, such as sugars, alcohols, chemicals, amino acids, polymers, fatty acids and their derivatives, hydrocarbons, isoprenoids, and intermediates thereof, in engineered and/or evolved methylotrophs such that these organisms efficiently convert C1 compounds, such as formate, formic acid, formaldehyde or methanol, to organic carbon-based products of interest, and in particular the use of organisms for the commercial production of various carbon-based products of interest.

Shetty, Reshma P.↗
DOE OSTI2021

Experimental and computational analysis of bending fatigue failure in chopped carbon fiber chip reinforced composites

With a better balance among good mechanical performance, high freedom of design, and low material and manufacturing cost, chopped carbon fiber chip reinforced sheet molding compound (SMC) composites show great potential in different engineering applications. Here in this paper, bending fatigue behaviors of SMC composites considering the heterogeneous fiber orientation distributions have been thoroughly investigated utilizing both experimental and computational methods. First, four-point bending fatigue tests are performed with designed SMC composites, and the local modulus is adopted as a metric to represent the local fiber orientation of two opposing sides. Interestingly, SMC composites with and without large discrepancy in local modulus of opposing sides show different fatigue behaviors. Interrupted tests are conducted to explore the bending fatigue failure mechanism, and the damage processes of valid specimens are also closely examined. We find that the fatigue failure of SMC composites under four-point bending is governed by crack propagation instead of crack initiation. Because of this, the heterogeneous local fiber orientations of both sides of the specimen influence fatigue life. The microstructure of the lower side shows a direct influence while that of the upper side also exhibiting influence which becomes more prominent for high cycle fatigue cases. Furthermore, a hybrid micro–macro computational model is proposed to efficiently study the cyclic bending behavior of SMC composites. The region of interest is reconstructed with a modified random sequential absorption algorithm to conserve all the microstructural details including the heterogeneous fiber orientation, while the rest of the regions are modeled as homogenized macro-scale continua. Combined with a framework to capture the progressive fatigue damage under cyclic bending, the bending fatigue behaviors of SMC composites are accurately captured by the hybrid computational model comparing with our experimental analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A numerical study of the meso-structure variability in the compaction process of prepreg platelet molded composites

Compaction deformations in a thermoplastic composite system molded from chopped prepreg platelets were analyzed to obtain statistical distributions of local distortions that define the final consolidated meso-structure. This study provides an insight into and allows quantification of the intrinsic geometric variability of the composite meso-structure that controls the variability of the effective composite mechanical properties. A two-phase viscoelastic finite element model was utilized to treat the behavior of molten prepreg platelets, which were assumed to be incompressible and inextensible in the fiber direction during processing. A two-step simulation procedure with discretely modeled platelets and platelet-to-platelet contacts is proposed. The analysis begins with a drop simulation of the uncontrolled material deposition followed by a 3D finite element analysis of the preform compaction and bulk material flow. The proposed model provides a method for generating a composite meso-structure ab initio starting from a statistical sampling of the initial conditions for platelet deposition. The predicted platelet thickness distribution, intra-platelet fiber waviness and out-of-plane platelet undulations were found to be in good agreement with experimental measurements. An estimate of the volume of resin pockets was inferred from the compaction simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Vapor liquid equilibrium of pure and aqueous Methyl diethanolamine (MDEA), 2-Dimethylmonoethanolamine (DMMEA), N-Methylmonoethanolamine (MMEA) and 1-(2-Aminoethyl)piperazine (AEP): Experimental results and modeling

This work presents new vapor-liquid data for the pure components 2-dimethylmonoethanolamine (DMMEA) and N-methylethanolamine (MMEA) and for the binary systems of aqueous methyldiethanolamine (MDEA), DMMEA, MMEA, and 1-(2-aminoethyl)piperazine (AEP). New Antoine models are developed for the pure component systems, and new and improved NRTL models for the binary systems. In the model development, together with new data from this work, all available data on VLE, excess heat of mixing, H E , freezing point depression, and specific heat were gathered, evaluated and used selectively for parameter optimization. Emphasis has been put on a best possible representation of amine volatility to enable reasonable predictions of amine emissions from absorption plants and to form a basis for subsequent models of ternary systems with CO 2 . In conclusion, model predictions are compared with experimental results and other models, source by source, and the overall results are satisfactory.

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

Contrasting SnTe–NaSbTe 2 and SnTe–NaBiTe 2 Thermoelectric Alloys: High Performance Facilitated by Increased Cation Vacancies and Lattice Softening

Defect chemistry is critical to designing high performance thermoelectric materials. In SnTe, the naturally large density of cation vacancies results in excessive hole doping and frustrates the ability to control the thermoelectric properties. Yet, recent work also associates the vacancies with suppressed sound velocities and low lattice thermal conductivity, underscoring the need to understand the interplay between alloying, vacancies, and the transport properties of SnTe. Here, we report solid solutions of SnTe with NaSbTe 2 and NaBiTe 2 (NaSn m SbTe m +2 and NaSn m BiTe m +2 , respectively) and focus on the impact of the ternary alloys on the cation vacancies and thermoelectric properties. We find introduction of NaSbTe 2 , but not NaBiTe 2 , into SnTe nearly doubles the natural concentration of Sn vacancies. Furthermore, DFT calculations suggest that both NaSbTe 2 and NaBiTe 2 facilitate valence band convergence and simultaneously narrow the band gap. These effects improve the power factors but also make the alloys more prone to detrimental bipolar diffusion. Indeed, the performance of NaSn m BiTe m +2 is limited by strong bipolar transport and only exhibits modest maximum ZTs ≈ 0.85 at 900 K. In NaSn m SbTe m +2 however, the doubled vacancy concentration raises the charge carrier density and suppresses bipolar diffusion, resulting in superior power factors than those of the Bi-containing analogues. Lastly, NaSbTe 2 incorporation lowers the sound velocity of SnTe to give glasslike lattice thermal conductivities. Facilitated by the favorable impacts of band convergence, vacancy-augmented hole concentration, and lattice softening, NaSn m SbTe m +2 reaches high ZT ≈ 1.2 at 800–900 K and a competitive average ZT avg of 0.7 over 300–873 K. The difference in ZT between two chemically similar compounds underscores the importance of intrinsic defects in engineering high-performance thermoelectrics.

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

2.3.4.104 - Lignin Conversion to Sustainable Aviation Fuel Blendstocks

The Lignin Conversion to Sustainable Aviation Fuel Blendstocks (LigSAF) project focuses on the conversion of lignin-rich streams to deoxygenated aromatic and cycloalkane blendstocks in the jet fuel range. This work is done in close collaboration with the BETO-funded Lignin-First Biorefinery Development project and industrial scale-up partners, and the work is closely guided by analysis to develop cost-effective and sustainable routes to produce lignin-based SAF blendstocks. To date, we have demonstrated the continuous catalytic conversion of a lignin oil from poplar to deoxygenated aromatic products at -85% C-mol yield. This hydrodeoxygenation process uses a stable, earth-abundant catalyst and requires no solvent. We have also established a baseline process model and associated techno-economic analysis and life cycle assessment that together demonstrate the potential to achieve cost parity with fossil carbon-based jet fuel at -70% reduction in greenhouse gas emissions. Current work is focused on expanding the slate of feedstocks for hydrodeoxygenation to include lignin oils from softwoods, agricultural residues, and grasses as well as from hydrolysis lignin substrates from biochemical conversion and pulp-and-paper processes. We are also undertaking catalyst development efforts to tune the reaction selectivity from aromatic compounds to cycloalkanes. Lastly, we are investigating reaction engineering strategies to slurry solids for hydrodeoxygenation reactions.

aromatics↗
DOE OSTI2024

Carbon Negative Synthesis of Amino Acids Using a Cell-Free-Based Biocatalyst

Biological systems can directly upgrade carbon dioxide (CO 2 ) into chemicals. The CO 2 fixation rate of autotrophic organisms, however, is too slow for industrial utility, and the breadth of engineered metabolic pathways for the synthesis of value-added chemicals is too limited. Biotechnology workhorse organisms with extensively engineered metabolic pathways have recently been engineered for CO 2 fixation. Yet, their low carbon fixation rate, compounded by the fact that living organisms split their carbon between cell growth and chemical synthesis, has led to only cell growth with no chemical synthesis achieved to date. Here, we engineer a lysate-based cell-free expression (CFE)-based multienzyme biocatalyst for the carbon negative synthesis of the industrially relevant amino acids glycine and serine from CO 2 equivalents–formate and bicarbonate–and ammonia. The formate-to-serine biocatalyst leverages tetrahydrofolate (THF)-dependent formate fixation, reductive glycine synthesis, serine synthesis, and phosphite dehydrogenase-dependent NAD(P)H regeneration to convert 30% of formate into serine and glycine, surpassing the previous 22% conversion using a purified enzyme system. We find that (1) the CFE-based biocatalyst is active even after 200-fold dilution, enabling higher substrate loading and product synthesis without incurring additional cell lysate cost, (2) NAD(P)H regeneration is pivotal to driving forward reactions close to thermodynamic equilibrium, (3) balancing the ratio of the formate-to-serine pathway genes added to the CFE is key to improving amino acid synthesis, and (4) efficient THF recycling enables lowering the loading of this cofactor, reducing the cost of the CFE-based biocatalyst. To our knowledge, this is the first synthesis of amino acids that can capture CO 2 equivalents for the carbon negative synthesis of amino acids using a CFE-based biocatalyst. Looking ahead, the CFE-based biocatalyst process could be extended beyond serine to pyruvate, a key intermediate, to access a variety of chemicals from aromatics and terpenes to alcohols and polymers.

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

Harnessing Plant Sugar Metabolism for Glycoengineering

Plants possess an innate ability to generate vast amounts of sugar and produce a range of sugar-derived compounds that can be utilized for applications in industry, health, and agriculture. Nucleotide sugars lie at the unique intersection of primary and specialized metabolism, enabling the biosynthesis of numerous molecules ranging from small glycosides to complex polysaccharides. Plants are tolerant to perturbations to their balance of nucleotide sugars, allowing for the overproduction of endogenous nucleotide sugars to push flux towards a particular product without necessitating the re-engineering of upstream pathways. Pathways to produce even non-native nucleotide sugars may be introduced to synthesize entirely novel products. Heterologously expressed glycosyltransferases capable of unique sugar chemistries can further widen the synthetic repertoire of a plant, and transporters can increase the amount of nucleotide sugars available to glycosyltransferases. In this opinion piece, we examine recent successes and potential future uses of engineered nucleotide sugar biosynthetic, transport, and utilization pathways to improve the production of target compounds. Additionally, we highlight current efforts to engineer glycosyltransferases. Ultimately, the robust nature of plant sugar biochemistry renders plants a powerful chassis for the production of target glycoconjugates and glycans.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Rewiring Aromatic Compound Consumption: Chromosomal Amplification and Evolution of a Foreign Pathway in Acinetobacter baylyi ADP1

Rational engineering strategies that seek to harness the remarkable diversity of microbial metabolism can be limited by incomplete biological knowledge. As described here, a novel approach to address this challenge involved replacing a native pathway for degrading lignin-derived aromatic compounds via ortho cleavage of protocatechuate in Acinetobacter baylyi ADP1 with a foreign meta-cleavage pathway that uses different enzymes, metabolites, and redox carriers. This alteration may improve lignin valorization and coordinate catabolism with bioproduction strategies. When a 14-kbp region of foreign DNA was inserted in the chromosome, the heterologous genes failed to confer growth on target substrates. Regional gene dosage was increased using a synthetic DNA fragment to promote recombination, and higher copy number enabled growth. During adaptive laboratory evolution, compensatory mutations arose that permit growth with one copy of the foreign genes. This complex metabolic remodeling was accomplished without assumptions about the impediments that initially prevented growth. To understand the changes that emerged, a novel transformation assay identified a combination of mutations sufficient for the new phenotype. Three unexpected changes were revealed: loss of one foreign enzyme, loss of one native enzyme, and loss of a two-component transcriptional regulatory system. This study establishes that large multicopy tandem arrays of poorly adapted pathway genes can confer new functions and improve understanding of metabolism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗