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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Functional Traits Resolve Mechanisms Governing the Assembly and Distribution of Nitrogen-Cycling Microbial Communities in the Global Ocean

Microorganisms drive much of the marine nitrogen (N) cycle, which jointly controls the primary production in the global ocean. However, our understanding of the microbial communities driving the global ocean N cycle remains fragmented. Focusing on “who is doing what, where, and how?”, this study draws a clear picture describing the global biogeography of marine N-cycling microbial communities by utilizing the Tara Oceans shotgun metagenomes. The marine N-cycling communities are highly variable taxonomically but relatively even at the functional trait level, showing clear functional redundancy properties. The functional traits and taxonomic groups are shaped by the same set of geo-environmental factors, among which, depth is the major factor impacting marine N-cycling communities, differentiating mesopelagic from epipelagic communities. Latitudinal diversity gradients and distance-decay relationships are observed for taxonomic groups, but rarely or weakly for functional traits. The composition of functional traits is strongly deterministic as revealed by null model analysis, while a higher degree of stochasticity is observed for taxonomic composition. Integrating multiple lines of evidence, in addition to drawing a biogeographic picture of marine N-cycling communities, this study also demonstrated an essential microbial ecological theory—determinism governs the assembly of microbial communities performing essential biogeochemical processes; the environment selects functional traits rather than taxonomic groups; functional redundancy underlies stochastic taxonomic community assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Developing a human factors toolkit to cope with the multi-project situation - 346

Beside of the challenge from technology improvement and stricter safety review in the area of human factors engineering and integrated human system interface resources design, the pressure from the engineering efficiency and quality continues increasing nowadays while 'one-design-several-sites' is becoming more and more common for the nuclear energy industrial in China. A toolkit based on relational database technology was developed to support the whole process of HFE analysis for designer. A through requirement analysis was conducted. Beside of requirements form technical view of point, the considerations from engineering process, quality management, computer technology and data interface were also involved as a whole. During the implementation, resolutions were developed to solve problems like multi-project, multi-group and so on. Lessons learned during the design and development process are summarized as references for similar projects. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Radical Borylation of Alkyl Bromides by Photoinduced Halogen‐Atom Transfer

Alkyl organoboron compounds are versatile synthons in organic synthesis, enabling rapid access to a variety of carbon─carbon and carbon-heteroatom bonds. As such, strategies to efficiently access carbon-boron bonds from simple chemical feedstocks are highly desirable. The radical borylation of alkyl bromides presents an attractive approach. However, the activation of alkyl bromides typically requires strong reductants or transition-metal catalysts. Herein, we report a metal-free radical borylation strategy of various alkyl bromides utilizing a photoinduced silyl radical to mediate a halogen-atom transfer process. This method demonstrates broad utility and functional group tolerance among various primary, secondary, and tertiary unactivated alkyl bromides and can facilitate the functionalization of pharmaceutically relevant motifs. Mechanistic and computational studies support a radical-chain pathway involving a silyl radical-mediated halogen-atom transfer.

Alkyls↗
DOE OSTI2022

Decomposition of Irganox 1010 in plastic bonded explosives

Abstract Degradation pathways of Irganox 1010 in aged plastic bonded explosive (PBX) 9501 were investigated using ultrahigh performance liquid chromatography coupled to quadrupole time of flight mass spectrometry (UHPLC‐QTOF). Using a targeted approach, a total of 44 Irganox 1010 decomposition products were discovered. These decomposition products were formed through hydrolysis, scission, and/or oxidation of Irganox 1010. The hydrolytic decomposition of Irganox is a straightforward process resulting in the cleavage of the ester group(s) while oxidation and scission are more complicated and can happen at multiple locations on the Irganox 1010 molecule. Moreover, due to the symmetric nature of Irganox 1010, multiple decomposition reactions can occur. Indeed some decomposition products exhibited hydrolysis, oxidation, and scission. In order to probe any trends in the aged PBX 9501 samples, principal component analysis (PCA) was implemented. The greatest chemical differences between the aged PBX samples was hydrolysis of the ester functional groups on Irganox 1010. Despite the negative connotations of hydrolysis, the Irganox 1010 decomposition products are still able to function as a radical scavenger in PBX 9501 as intended.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Tuning Block Polymer Structure, Properties, and Processability for the Design of Efficient Nanostructured Materials Systems

Block polymers (BPs) are ideal building blocks for nanoporous membranes, microelectronics templates, energy storage devices, and other technologies. For these systems, precise control over morphology, properties, and processability are essential to optimize performance. The Epps group has used a multidisciplinary approach to control BP nanostructure ordering and orientations, order-disorder and glass transition temperatures, and mechanical and transport properties through the informed manipulation of BP effective segregation strengths and interfacial energetics. For example, alterations in macromolecular interactions between BP chains were achieved through the introduction of composition gradients between copolymer blocks or by adding dopants. In thin films, high-throughput approaches were designed to modify and characterize substrate-polymer interactions, and solvent annealing techniques were developed to facilitate nanoscale alignment and ordering. Finally, by manipulating BP interfacial energetics to gain exquisite tunability of nanostructures and materials' properties, the group is accelerating the development of next-generation BPs that will be harnessed to fabricate inexpensive, efficient, and high-performance devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Novel Acid Catalysts from Waste-Tire-Derived Carbon: Application in Waste-to-Biofuel Conversion

Many inexpensive biofuel feedstocks, including those containing free fatty acids (FFAs) in high concentrations, are typically disposed of as waste due to our inability to efficiently convert them into usable biofuels. Here we demonstrate that carbon derived from waste tires could be functionalized with sulfonic acid (-SO 3 H) to effectively catalyze the esterification of oleic acid or a mixture of fatty acids to usable biofuels. Waste tires were converted to hard carbon, then functionalized with catalytically active -SO 3 H groups on the surface through an environmentally benign process that involved the sequential treatment with L-cysteine, dithiothreitol, and H 2 O 2 . In conclusion, when benchmarked against the same waste-tire derived carbon material treated with concentrated sulfuric acid at 150 °C, similar catalytic activity was observed. Both catalysts could also effectively convert oleic acid or a mixture of fatty acids and soybean oil to usable biofuels at 65 °C and 1 atm without leaching of the catalytic sites.

09 BIOMASS FUELS↗
DOE OSTI2021

Sequential oxidation-depolymerization strategies for lignin conversion to low molecular weight aromatic chemicals

Lignin is the largest source of bio-derived aromatic chemicals, and oxidative conversion of this polymeric material can generate valuable oxygenated aromatic compounds. Oxidative depolymerization of lignosulfonate feedstocks under alkaline conditions is used commercially for vanillin production. Recent studies have led to other oxidation methods that access different aromatic products from lignin in good yields. A particularly effective strategy that accesses some of the highest yields of aromatic monomers to date features a two-step process in which the oxidation of specific alcohol groups in lignin is followed by an oxidative, reductive, or redoxneutral step that cleaves the polymer into aromatic monomers and oligomers. Studies of model compounds have provided crucial mechanistic insights and contributed to the development of effective lignin depolymerization methods. Furthermore, this review provides a general overview of lignin depolymerization methods, followed by a survey of oxidation-depolymerization methods that access oxygenated aromatic monomers in good yields.

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

Conversion of acenaphthalene to phenalene via methylation: A theoretical study

Ab initio calculations of the C 13 H 10 and C 13 H 9 potential energy surfaces related to the reaction of 1-acenaphthyl and methyl radicals and secondary isomerization of C 13 H 9 primary radical products have been performed at the chemically accurate G3(MP2,CC)//B3LYP/6-311G** level of theory to unravel the mechanism of conversion of acenaphthalene to phenalene or phenalenyl radical + H. The computed energetics and molecular parameters were utilized in Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) calculations of reaction rate constants and relative product yields. The 1-acenaphthyl + CH 3 reaction is predicted to proceed by a fast radical-radical recombination mechanism and to predominantly produce collisionally stabilized 1-methylacenaphthalene B1 or a C 13 H 9 benzylic radical A1 + H with exothermicities of 106.8 and 25.2 kcal/mol, respectively. The A1 + H channel is preferable at higher temperatures, whereas the stabilization of 1-methylacenaphthalene is favored at higher pressures. The radical A1 can nearly irreversibly interconvert to phenalenyl radical AP via a 22.7 kcal/mol exothermic isomerization process involving formal insertion of the CH 2 group into a C-C bond of the five-member ring leading to the expansion of this ring to a six-member ring. The rate constants for the H addition reaction to phenalenyl radical to form phenalene and the reverse H loss from phenalene were also computed and the strength of the weakest C-H bond in the CH 2 group of phenalene is evaluated as 62.2 kcal/mol. The analysis of the reaction kinetics allowed us to deduce a mechanism for the conversion of 1-acenaphthyl radical to phenalene or phenalenyl radical + H via methylation involving the formation of A1 via a well-skipping channel or stabilization and dissociation of (or H abstraction from) B1 followed by isomerization of A1 to phenalenyl AP, which can add an H atom producing phenalene. As a result, rate constants for the significant elementary reactions are fitted to modified Arrhenius expressions and are proposed for kinetic modeling of the expansion of a five-member ring on a zigzag edge of PAH to a six-member ring by methylation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structure-guided utilization of lignocellulose for catalysis, energy, and biomaterials

As a complex composite of cellulose, hemicellulose, and lignin, plant lignocellulose has long served as a major resource for biomass conversion, materials engineering, and bio-based product development. High-resolution structural insights enabled by solid-state nuclear magnetic resonance (ssNMR) now allow the mapping of polymer interfaces, identification of functional group accessibility, and tracking of molecular organization during processing, all of which are critical factors for optimizing catalytic strategies. These insights could drive transformative progress in lignocellulose-based applications, including selective depolymerization, improved pretreatment design, and efficient upcycling of lignin into resins, plastics, and biomedical materials. In industry-relevant contexts, such as biofuel generation and renewable material manufacturing, understanding the hydration dynamics, cross-linking patterns, and structural heterogeneity is also essential. The ability to visualize these features in native biomass presents a unique opportunity to develop new strategies for sustainability and performance. As the structural toolbox continues to expand, it is becoming a central enabler for innovations in renewable energy, green chemistry, and advanced bioproducts.

bioproduct↗
DOE OSTI2024

Using Active Learning to Rapidly Develop Machine Learned Diffusion Coefficients of CO 2 Conversion Reagents in Metal–Organic Frameworks

Here, we used a combined molecular dynamics/active learning (AL) approach to create machine learning models that can predict the diffusion coefficient of epichlorohydrin and chloropropene carbonate, the reactant and product of a common CO 2 cycloaddition reaction, in metal–organic frameworks (MOFs). Nanoporous MOFs are effective catalysts for the cycloaddition of CO 2 to epoxides. The diffusion rates within nanoporous catalysts can control the rate of reaction as the reactants and products must diffuse to the active sites within the MOF and then out of the nanoporous material for reusability. However, the diffusion process is routinely ignored when searching for new materials in catalytic applications. Here we verified improvement during the AL process by consistently tracking metrics on the same groups of MOFs to ensure consistency. Metal identity was found to have little impact on diffusion rates, while structural features like pore limiting diameter act as a threshold where a minimum value is needed for high diffusion rates. We identified the MOFs with the highest epichlorohydrin and chloropropene carbonate diffusion coefficients which can be used for further studies of reaction energetics.

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

Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface

Alumina is one of the most abundant minerals and has a wide range of industrial applications, with catalysis as one of the most important. Of particular relevance for catalysis is the structure of the mineral/water interface. In this work, water structure and sodium halide adsorption at the neutral α-alumina(0001)/water interface are investigated using molecular dynamics simulations. This work demonstrates the accuracy of the chosen model of the alumina/water interface and shows that high charge density monovalent ions, such as Na+ and F–, have a strong affinity for the interface due to the specific pattern of alumina surface OH groups, such that the adsorbed ions displace waters that are hydrogen-bonded to the surface in their absence. A significant portion of the driving force for anion adsorption arises from surface bound Na+, which reverse the intrinsic surface dipole field and drive the accumulation of halides at the interface. The resulting electrolytic interfacial structure reorients water molecules as far as 1 nm from the surface. Although ion adsorption does not alter the global orientation of surface OH groups, it significantly affects their local geometry. This in turn may affect the reactivity of surface groups and thus play a role in chemical processes occurring at the interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exchangeable Liquid Crystalline Elastomers: Enabling Rapid Processing and Enhanced Actuation Stability through On-Demand Deactivation

Exchangeable liquid crystalline elastomers (xLCEs) bearing dynamic covalent bonds are promising candidates for soft actuators due to their unique capability to adjust both network structure and liquid crystalline (LC) alignment after polymerization. While current xLCEs with low exchange temperatures are convenient for processing, they suffer from issues such as creep and loss of LC alignment during repeated thermal actuation. Herein, we present an effective solution using dynamic anhydride chemistry within a thiol-ene-based xLCE. This approach enables a catalyst-free, low-temperature bond exchange of the xLCE after polymerization, allowing for the adjustment of LC orientation under mild conditions. More importantly, it enables on-demand deactivation of the bond exchange via anhydride hydrolysis, effectively eliminating creep and enhancing actuation stability for over 100 cycles. Furthermore, the hydrolysis process results in the formation of carboxylic acid groups, which can be converted into carboxylates via alkali treatment, thereby providing the xLCE with humidity responsiveness. Finally, these findings highlight the use of dynamic anhydride bonds in the fabrication and optimization of xLCEs with enhanced durability and functionality, which is expected to facilitate significant advancements in their applications in soft actuators and robotics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Combined Optical and Radio–Frequency Perspectives on the Time Evolution of Lightning Measured by the FORTE Satellite

We use a cluster feature data set for the Fast On-orbit Recording of Transient Events (FORTE) satellite that combines detections from its pixelated Lightning Locating System (LLS), photodiode detector (PDD) and Radio-Frequency (RF) instrumentation to generate statistics describing the frequency and timing of lightning events detected by each instrument during lightning flashes. Coincident observations from the same vantage point allow us to directly compare flash details that can be resolved by the wide Field of View (FOV) instruments relative to the pixelated LLS—whose design is based on NASA's Lightning Imaging Sensor. We find that both the PDD and RF system typically generate more detections than the lightning imager (mean: 1.5 PDD events per LLS group, 2 RF events per LLS group) from pulses that are either not sufficiently bright in the optical band (in the case of RF) or that lack the optical energy density (in the case of the PDD) required to trigger one of the pixels on the LLS imaging array. This includes additional activity before the first LLS group or after the final LLS group. These FORTE results demonstrate that certain lightning processes would be better resolved by wide-FOV optical and RF instruments than lightning imagers. Current/future space-based missions that use/plan to use similar instruments will improve our understanding of flash evolution by resolving details missed by lightning imagers.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Observation of Third-order Nonlinearities in Graphene Oxide Film at Telecommunication Wavelengths

All-optical switches have been considered as a promising solution to overcome the fundamental speed limit of the current electronic switches. However, the lack of a suitable third-order nonlinear material greatly hinders the development of this technology. Here in this paper we report the observation of ultrahigh third-order nonlinearity about 0.45 cm 2 /GW in graphene oxide thin films at the telecommunication wavelength region, which is four orders of magnitude higher than that of single crystalline silicon. Besides, graphene oxide is water soluble and thus easy to process due to the existence of oxygen containing groups. These unique properties can potentially significantly advance the performance of alloptical switches.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Hydrogels based on cellulose and chitin: fabrication, properties, and applications

A review of the synthesis and applications of renewable, biocompatible, and biodegradable hydrogels made from cellulose, chitin, and some of their derivatives indicates increased attention due to their excellent processability, high absorbency, porosity, bioactivity, and abundant active groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Tethered tertiary amines as solid-state n-type dopants for solution-processable organic semiconductors

A scarcity of stable n-type doping strategies compatible with facile processing has been a major impediment to the advancement of organic electronic devices. Localizing dopants near the cores of conductive molecules can lead to improved efficacy of doping. We and others recently showed the effectiveness of tethering dopants covalently to an electron-deficient aromatic molecule using trimethylammonium functionalization with hydroxide counterions linked to a perylene diimide core by alkyl spacers. In this work, we demonstrate that, contrary to previous hypotheses, the main driver responsible for the highly effective doping observed in thin films is the formation of tethered tertiary amine moieties during thin film processing. Furthermore, we demonstrate that tethered tertiary amine groups are powerful and general n-doping motifs for the successful generation of free electron carriers in the solid-state, not only when coupled to the perylene diimide molecular core, but also when linked with other small molecule systems including naphthalene diimide, diketopyrrolopyrrole, and fullerene derivatives. Our findings help expand a promising molecular design strategy for future enhancements of n-type organic electronic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Self/anti-self charge conjugate states in the helicity basis

We construct self/anti-self charge conjugate (Majorana-like) states for the (1/2,0)⊕(0,1/2) representation of the Lorentz group, and their analogs for higher spins within the quantum field theory. The problem of the basis rotations and that of the selection of phases in the Dirac-like and Majorana-like field operators are considered. The discrete symmetries properties (P, C, T) are studied. Particular attention has been paid to the question of (anti)commutation of the Charge conjugation operator and the Parity in the helicity basis. Dynamical equations have also been presented. In the (1/2,0)⊕(0,1/2) representation they obey the Dirac-like equation with eight components, which has been first introduced by Markov. Thus, the Fock space for corresponding quantum fields is doubled (as shown by Ziino). The chirality and the helicity (two concepts which are frequently confused in the literature) for Dirac and Majorana states have been discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Decoherence free subspaces of a quantum Markov semigroup

We give a full characterisation of decoherence free subspaces of a given quantum Markov semigroup with generator in a generalised Lindbald form which is valid also for infinite-dimensional systems. Our results, extending those available in the literature concerning finite-dimensional systems, are illustrated by some examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗