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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 OSTI2015

Polymer Nanoparticle Assemblies: A Versatile Route to Functional Mesostructures

Fabricating macromolecular mesoscale assemblies containing disparate components with targeted molecular order for each of the components on the nanoscale and targeted assembly of the components in the mesoscale is a challenge. In this Perspective, we explore the self-assembly of polymer nanoparticles as a viable route to obtain tunable mesostructured materials. Here, we describe the state-of-the-art methods available for and the challenges to obtain spherical and nonspherical polymer nanoparticles. We discuss the predicted ordered assemblies and disordered assemblies of nanoparticles and the challenges to obtain these assemblies in polymer nanoparticles. We also comment on the rich and future opportunities in the burgeoning field of polymer nanoparticle assemblies.

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

Routes to Acetonitrile-Supported Trifluoromethyl and Perfluorometallacyclopentane Complexes of Cobalt

In this report, synthetic routes to [(MeCN) 3 Co(CF 3 ) 3 ], [Co(MeCN) 6 ][PF 6 ] 2 , [(MeCN) 4 Co(CF 3 ) 2 ][PF 6 ], [(MeCN) 2 (py)Co(CF 3 ) 3 ], [(MeCN)(py) 2 Co(CF 3 ) 3 ], and [(MeCN) 4 Co(C 4 F 8 )][PF 6 ] are described. The unusual [(py) 2 (CF 3 ) 2 Co(μ-CH 2 CN)] 2 has also been identified as a decomposition product of [(py) 2 (MeCN)Co(CF 3 ) 3 ]. In conclusion, the aforementioned compounds, all of which have been characterized by X-ray crystallography, are expected to serve as useful precursors to cobalt trifluoromethyl- and C 4 F 8 -containing derivatives.

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

Building Random Alloy Surfaces from Intermetallic Seeds: A General Route to Strain-Engineered Electrocatalysts with High Durability

Pt-based catalysts are common in fuel cells but suffer from high cost and poor durability. To overcome these limitations, earth-abundant metals are often incorporated with Pt in core@shell architectures or through alloy formation. In this work, the concepts of a core@shell architecture, alloyed surfaces, and high-durability intermetallics are integrated into one nanostructure platform using seed-mediated co-reduction (SMCR). Specifically, random alloy PtM (where M = Ni, Co, Cu, or Fe) shells are deposited on intermetallic PdCu B2 seeds. Control of shell thickness and Pt:M ratios is also demonstrated, providing a general route to strain-engineered alloyed surfaces. The performance of these nanocatalysts was evaluated for the oxygen reduction reaction (ORR) as a function of shell thickness and shell composition, where PtCu and PtNi shells showed a 230% and 270% activity increase, respectively, compared to the Pt reference. This evaluation is coupled with Tafel plot analysis which shows significant changes in the Tafel slopes, which indicate a shift in the rate-limiting step when a core@shell architecture is incorporated. Significantly, this work demonstrates the versatility of SMCR as a facile way to integrate a core@shell architecture, alloyed surfaces, and high-durability intermetallics within one platform.

36 MATERIALS SCIENCE↗
DOE OSTI2023

All-Polyhydroxyalkanoate Triblock Copolymers via a Stereoselective-Chemocatalytic Route

Biodegradable polyhydroxyalkanoate (PHA) homopolymers and statistical copolymers are ubiquitous in microbially produced PHAs, but the step-growth polycondensation mechanism the biosynthesis operates on presents a challenge to access well-defined block copolymers (BCPs), especially higher-order tri-BCP PHAs. We report a stereoselective-chemocatalytic route to produce discrete hard–soft–hard ABA all-PHA tri-BCPs based on the living chain-growth ring-opening polymerization of racemic (rac) 8-membered diolides (rac-8DL R ; R denotes the two substituents on the ring). Depending on the composition of the soft B block, originated from rac-8DL R (R = Et, n Bu), and its ratio to the semicrystalline, high-melting hard A block, derived from rac-8DL Me , the resulting all-PHA tri-BCPs with high molar mass (M n up to 238 kg mol –1 ) and low dispersity (&#208: = 1.07) exhibit tunable mechanical properties characteristic of a strong and tough thermoplastic, elastomer, or a semicrystalline thermoplastic elastomer.

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

Salts as Additives: A Route to Improve Performance and Stability of n-Type Organic Electrochemical Transistors

Organic electrochemical transistors (OECTs) are becoming increasingly ubiquitous in various applications at the interface with biological systems. However, their widespread use is hampered by the scarcity of electron-conducting (n-type) backbones and the poor performance and stability of the existing n-OECTs. Here, we introduce organic salts as a solution additive to improve the transduction capability, shelf life, and operational stability of n-OECTs. We demonstrate that the salt-cast devices present a 10-fold increase in transconductance and achieve at least one year-long stability, while the pristine devices degrade within four months of storage. The salt-added films show improved backbone planarity and greater charge delocalization, leading to higher electronic charge carrier mobility. These films show a distinctly porous morphology where the interconnectivity is affected by the salt type, responsible for OECT speed. The salt-based films display limited changes in morphology and show lower water uptake upon electrochemical doping, a possible reason for the improved device cycling stability. Our work provides a new and easy route to improve n-type OECT performance and stability, which can be adapted for other electrochemical devices with n-type films operating at the aqueous electrolyte interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effects of Calcination Condition on Porous Reduced Titanium Oxides and Oxynitrides via Preceramic Polymer Route

The preceramic polymer route from titanium-based inorganic-organic hybrid networks provides electro conductive N-doped reduced titanium oxides (TinO2n–1) and titanium oxynitrides (TiOxNy) with a monolithic shape as well as well-defined porous structure. This methodology demonstrates advantageously lower temperature of crystal phase transition compared to the reduction of TiO2 by carbon or H2. In this study, effects of calcination condition on various features of the products have been explored by adopting three different atmospheric conditions and varying the calcination temperature. The detailed crystallographic and elemental analyses disclose the distinguished difference in phase transition behavior with respect to calcination atmosphere. Correlation between the crystallization and nitridation behaviors, porous properties and electric conductivities in the final products has been discussed.

Hasegawa, George↗
DOE OSTI2014

Facile synthesis of Ba 1-x K x Fe₂As₂ superconductors via hydride route

We have developed a fast, easy, and scalable synthesis method for Ba 1-x K x Fe₂As₂ (0 ≤ x ≤ 1) superconductors using hydrides BaH₂ and KH as a source of barium and potassium metals. Synthesis from hydrides provides better mixing and easier handling of the starting materials, consequently leading to faster reactions and/or lower synthesis temperatures. The reducing atmosphere provided by the evolved hydrogen facilitates preparation of oxygen-free powders. By a combination of methods we have shown that Ba 1-x K x Fe₂As₂ obtained via hydride route has the same characteristics as when it is prepared by traditional solid-state synthesis. Refinement from synchrotron powder X-ray diffraction data confirms a linear dependence of unit cell parameters upon K content as well as the tetragonal to orthorhombic transition at low temperatures for compositions with x < 0.2. Magnetic measurements revealed dome-like dependence of superconducting transition temperature T c upon K content with a maximum of 38 K for x close to 0.4. Electron diffraction and high-resolution high-angle annular dark-field scanning transmission electron microscopy indicates an absence of Ba/K ordering, while local inhomogeneity in the Ba/K distribution takes place at a scale of several angstroms along [110] crystallographic direction.

Zaikina, Julia V.↗
DOE OSTI2021

Photochemical C( sp )–C( sp 2 ) Bond Activation in Phosphaalkynes: A New Route to Reactive Terminal Cyaphido Complexes L n M–C≡P

The photochemical activation of the C(sp)–C(sp 2 ) bond in Pt(0)-η 2 -aryl-phosphaalkyne complexes leads selectively to coordination compounds of the type L n Pt(aryl)(C≡P). The oxidative addition reaction is a novel, clean, and atom-economic route for the synthesis of reactive terminal Pt(II)-cyaphido complexes, which can undergo [3 + 2] cycloaddition reactions with organic azides, yielding the corresponding Pt(II)-triazaphospholato complexes. The C–C bond cleavage reaction is thermodynamically uphill. Upon heating, the reverse and quantitative reductive elimination toward the Pt(0)-phosphaalkyne-π-complex is observed.

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

3d-Metal Induced Magnetic Ordering on U(IV) Atoms as a Route toward U(IV) Magnetic Materials

Uranium(IV) 5f 2 magnetism is dominated by a transition from a triplet to a singlet ground state at low temperatures. For the first time, we achieved magnetic ordering of U(IV) atoms in a complex fluoride through the incorporation of 3d transition metal cations. This new route allowed us to obtain an unprecedented series of U(IV) ferrimagnetic materials of the new composition Cs 2 MU 3 F 16 (M = Mn 2+ , Co 2+ , and Ni 2+ ), which were comprehensively characterized with respect to their structural and magnetic properties. Magnetic susceptibility measurements revealed ferromagnetic-like phase transitions at temperatures of ~14.0, 3.5, and 4.8 K for M = Mn 2+ , Co 2+ , and Ni 2+ , respectively. The transition is not observed when the magnetic M cations are replaced by a diamagnetic cation, Zn 2+ . Neutron diffraction measurements revealed the magnetic moments of 0.91(6)–1.97(3) μ B on the U atoms, which are only partially compensated by antiparallel moments of 1.53(14)–3.26(5) μ B on the 3 d cations. This arrangement promotes suppression of the transition to a diamagnetic ground state characteristic of U(IV), and in doing so, induces magnetic ordering on uranium via 3 d –5 f exchange coupling.

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

Enzymatic Routes to Designer Hemicelluloses for Use in Biobased Materials

Various enzymes can be used to modify the structure of hemicelluloses directly in vivo or following extraction from biomass sources, such as wood and agricultural residues. Generally, these enzymes can contribute to designer hemicelluloses through four main strategies: (1) enzymatic hydrolysis such as selective removal of side groups by glycoside hydrolases (GH) and carbohydrate esterases (CE), (2) enzymatic cross-linking, for instance, the selective addition of side groups by glycosyltransferases (GT) with activated sugars, (3) enzymatic polymerization by glycosynthases (GS) with activated glycosyl donors or transglycosylation, and (4) enzymatic functionalization, particularly via oxidation by carbohydrate oxidoreductases and via amination by amine transaminases. Thus, this Perspective will first highlight enzymes that play a role in regulating the degree of polymerization and side group composition of hemicelluloses, and subsequently, it will explore enzymes that enhance cross-linking capabilities and incorporate novel chemical functionalities into saccharide structures. These enzymatic routes offer a precise way to tailor the properties of hemicelluloses for specific applications in biobased materials, contributing to the development of renewable alternatives to conventional materials derived from fossil fuels.

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

Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene

The reaction between vinyl radical, C 2 H3, and 1,3-butadiene, 1,3-C 4 H 6 , has long been recognized as a potential route to benzene, particularly in 1,3-butadiene flames, but the lack of reliable rate coefficients has hindered assessments of its true contribution. Here, by using laser flash photolysis and visible laser absorbance (λ = 423.2 nm), we measured the overall rate coefficient for C 2 H 3 + 1,3-C 4 H 6 , k 1 , at 297 K ≤ T ≤ 494 K and 4 ≤ P ≤ 100 Torr. k 1 was in the high-pressure limit in this range and could be fit by the simple Arrhenius expression k1 = (1.1 ± 0.2) × 10 –12 cm 3 molecule –1 s –1 exp(–9.9 ± 0.6 kJ mol –1 /RT). Using photoionization time-of-flight mass spectrometry, we also investigated the products formed. At T ≤ 494 K and P = 25 Torr, we found only C 6 H 9 adduct species, while at 494 K ≤ T ≤ 700 K and P = 4 Torr, we observed ≤~10% branching to cyclohexadiene in addition to C 6 H 9 . Quantum chemistry master-equation calculations using the modified strong collision model indicate that n-C 6 H 9 is the dominant product at low temperature, consistent with our experimental results, and predict the rate coefficient and branching ratios at higher T where chemically activated channels become important. Predictions of k 1 are in close agreement with our experimental results, allowing us to recommend the following modified Arrhenius expression in the high-pressure limit from 300 to 2000 K: k 1 = 6.5 × 10 –20 cm 3 molecule –1 s –1 T 2.40 exp(–1.76 kJ mol –1 /RT).

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

Molecular basis of the evolution of alternative tyrosine biosynthetic routes in plants

L-Tyrosine (Tyr) is essential for protein synthesis and is a precursor of numerous specialized metabolites crucial for plant and human health. Tyr can be synthesized via two alternative routes by different key regulatory TyrA family enzymes, prephenate dehydrogenase (PDH, also known as TyrAp) or arogenate dehydrogenase (ADH, also known as TyrAa), representing a unique divergence of primary metabolic pathways. The molecular foundation underlying the evolution of these alternative Tyr pathways is currently unknown. Here we characterized recently diverged plant PDH and ADH enzymes, obtained the X-ray crystal structure of soybean PDH, and identified a single amino acid residue that defines TyrA substrate specificity and regulation. Structures of mutated PDHs co-crystallized with Tyr indicate that substitutions of Asn222 confer ADH activity and Tyr sensitivity. Reciprocal mutagenesis of the corresponding residue in divergent plant ADHs further introduced PDH activity and relaxed Tyr sensitivity, highlighting the critical role of this residue in TyrA substrate specificity that underlies the evolution of alternative Tyr biosynthetic pathways in plants.

Schenck, Craig A.↗
DOE OSTI2016

A route for a strong increase of critical current in nanostrained iron-based superconductors

The critical temperature T c and the critical current density J c determine the limits to large-scale superconductor applications. Superconductivity emerges at T c . The practical current-carrying capability, measured by J c , is the ability of defects in superconductors to pin the magnetic vortices, and that may reduce T c . Simultaneous increase of T c and J c in superconductors is desirable but very difficult to realize. Here we demonstrate a route to raise both T c and J c together in iron-based superconductors. By using low-energy proton irradiation, we create cascade defects in FeSe 0.5 Te 0.5 films. Tc is enhanced due to the nanoscale compressive strain and proximity effect, whereas J c is doubled under zero field at 4.2 K through strong vortex pinning by the cascade defects and surrounding nanoscale strain. At 12 K and above 15 T, one order of magnitude of J c enhancement is achieved in both parallel and perpendicular magnetic fields to the film surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Influence of tritium exposure route on vegetation types at the Savannah River Site

Plant, soil, water, and other media from various locations at the Savannah River Site were measured for total tritium (T) content and T speciation to characterize T in these areas, as well as investigate its uptake behavior and the transport of T species in these media. This characterization included the isolation and measurement of T in tritiated water (HTO), and (when possible) exchangeable organic bound T (E-OBT) and non-exchangeable organic bound T (NE-OBT). Two areas of interest were investigated: (1) a holding pond with T-contaminated water and (2) open basins or streams with low to background levels of T. Water in the holding pond is used to irrigate forest plots in the local area as a T remediation approach. This study compares the analytical data for water, soil/sediment, plants, and lichens from these locations. Here, the results indicate that the behavior of T in plants from these areas can be a function of one or more of the following: seasonal precipitation, the plant's primary route of access to the T-contamination (such as water uptake through the root vs. shoot), plant physical location (relative to T-contaminated water sources), plant rooting depth, pond water level, and plant height above the ground. Total T concentrations were lowest in the un-irrigated forest plants, followed by irrigated forest plants, shallow rooting plants near the pond, deep rooting plants further from the pond, and then water-saturated plants. The OBT:HTO and NE-OBT:E-OBT ratios were always greater for plants from irrigated forest plots compared to those from the holding pond.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Systemwide Planning with a Branch-and-Price Algorithm for Pavement-Marking Assessment Data Collection via the Mobile Retroreflectivity Unit Routing Model

The visibility of pavement markings is one of the most critical factors for traffic safety, and a periodical assessment plan is crucial for maintaining this function. Traditional assessment methods, such as visual windshield surveys or manual testing using handheld devices, are unsafe, time-consuming, and labor-intensive. In recent years, transportation agencies have begun to adopt the use of mobile retroreflectivity units (MRUs) for condition assessment of pavement markings. MRUs, different from other manual methods, can be utilized to collect large-scale retroreflectivity data in an efficient manner. However, no relevant research has yet proposed a mathematical optimization model for arranging the evaluation schedule and paths of MRUs. This study aims to propose a MRU routing model, and an efficient solution methodology. A branch-and-price algorithm, including column generation and branch-and-bound, was implemented. Computational experiments have been conducted based on actual tasks from the Florida MRU program for validation. In conclusion, results show that the proposed solution methodology with a set partitioning model in this study not only finds the optimal solution for problems with tasks less than 60, but also effectively narrows the solution gap to be within 1.0% for problems with tasks less than 131.

42 ENGINEERING↗
DOE OSTI2011

Studies of Some Cerium Doped Strontium Stannate Synthesized by Solid State Route

Cerium doped ceramic compositions SrSn{sub 1-x}Ce{sub x}O{sub 3} (x = 0.00 ,0.01, 0.02, 0.04) have been synthesized by solid state reaction route and structurally characterized using x-ray diffraction. X-ray diffraction confirms the formation of single phase compositions having orthorhombic perovskite structure for all compositions. The lattice parameters change with cerium doping. Percentage experimental density decreases from 87.9% in undoped composition to 72.6%, 70.6%, 66.5% respectively with increase in cerium doping indicating that cerium is going to Sr site. The temperature dependent dielectric behavior shows low frequency dielectric dispersion at higher temperature and a weak dielectric anomaly emerging in the temperature range around 250 deg. C. D.C. and A.C. electrical conductivity variation with temperature and frequency show that the d.c. conductivity of the sample in lower temperature region is few orders of magnitude less than the a.c. conductivity and its variation with temperature is also different. The activation energy barriers for a.c. and d.c. conduction is also different.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Large area ceramic thin films on plastics: A versatile route via solution processing

A new general route for large area, submicron thick ceramic thin films (crystalline metal oxide thin films) on plastic substrates is presented, where the crystallization of films is guaranteed by a firing process. Gel films are deposited on silicon substrates with a release layer and fired to be ceramic films, followed by transferring onto plastic substrates using adhesives. The ceramic films thus fabricated on plastics exhibit a certain degree of flexibility, implying the possibility of the technique to be applied to high-throughput roll-to-roll processes. Using this technique, we successfully realized transparent anatase thin films that provide high optical reflectance and transparent indium tin oxide thin films that exhibit electrical conductivity on polycarbonate and acrylic resin substrates, respectively. Crystallographically oriented zinc oxide films and patterned zinc oxide films are also demonstrated to be realized on acrylic resin substrates.

36 MATERIALS SCIENCE↗