Search NASA⌕ Search

SEARCH · Search NASA

Results for “novel materials”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12

Polymer intercalation synthesis of glycoboehmite nanosheets

In this work, novel materials based on the aluminum oxyhydroxide boehmite phase were prepared using a glycothermal reaction in 1,4-butanediol. Under the synthesis conditions, the atomic structure of the boehmite phase is altered by the glycol solvent in place of the interlayer hydroxyl groups, creating glycoboehmite. The structure of glycoboehmite was examined in detail to determine that glycol molecules are intercalated in a bilayer structure, which would suggest that there is twice the expansion identified previously in the literature. This precursor phase enables synthesis of two new phases that incorporate either polyvinylpyrrolidone or hydroxylpropyl cellulose nonionic polymers. These new materials exhibit changes in morphology, thermal properties, and surface chemistry. All the intercalated phases were investigated using PXRD, HRSTEM, SEM, FT-IR, TGA/DSC, zeta potential titrations, and specific surface area measurement. These intercalation polymers are non-ionic and interact through wetting interactions and hydrogen bonding, rather than by chemisorption or chelation with the aluminum ions in the structure.

36 MATERIALS SCIENCE↗

Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approach

High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the evolution of various chemical phases. In this work, we introduce a machine learning approach to construct the effective Hamiltonian and study the thermodynamics of HEAs through canonical Monte Carlo simulation. The main characteristic of our method is to use pairwise interactions between atoms as the machine learning features and systematically improve the representativeness of the dataset using active learning from the Monte Carlo samples. We find this method produces highly robust and accurate effective Hamiltonians that give less than 0.1 mRy test error for all the three refractory HEAs: MoNbTaW, MoNbTaVW, and MoNbTaTiW. Using replica exchange to speed up the MC simulation, we calculated the specific heats and short-range order parameters in a wide range of temperatures. For all the studied materials, we find there are two major order-disorder transitions occurring respectively at T 1 and T 2 , where T 1 is near room temperature but T 2 is much higher. Further, we demonstrate that the transition at T 1 is caused by W and Nb while the one at T 2 is caused by the other elements. By comparing with experiments, the results demonstrate that the order-disorder transitions have a profound impact on the strength and ductility of HEAs.

36 MATERIALS SCIENCE↗

Azo–hydrazone tautomerism in organometallic complexes triggered by a -Re(CO) 3 (L) core: A spectroscopic and theoretical study

The spectroscopic properties and tautomeric behavior of five novel Rhenium (I) tricarbonyl complexes bearing an azo ligand are presented. The organic ligand is stable in solution as the hydrazone tautomer. It remains as hydrazone in different medium conditions (solvent, concentration, pH, etc.) without the formation of detectable amounts of the azo tautomer. However, the complexation of this ligand to the strong electron-withdrawing fragment -Re(CO) 3 X (X = Cl – , Br – ) causes tautomerism to appear in the organic moiety. Two well-defined regions in the electronic spectra for both tautomers were observed, allowing the azo/enol-keto/hydrazone equilibrium to be followed. TD-DFT calculations indicate that for the keto/hydrazone form, the main absorption band is attributed to an IL transition. In contrast, the azo/enol species shows a major contribution of the 1 MLCT (dπ(Re) → dπ*(NN)) transition. The tautomeric equilibrium is easily shifted using solvents with different dielectric constant and hydrogen bond donor/acceptor (HBD/HBA) abilities. Also, the tautomerization process is deeply influenced by the electronic properties of the axial ligand. Therefore, this behavior represents a different strategy for the design of novel materials with optical properties. Furthermore, tautomerism is affected by the concentration of complexes and the presence of water in solvents. Finally, the acid-base behavior of these compounds in a 50% v/v ethanol-buffer system showed that the azo/enol tautomer is stabilized in acidic media. At the same time, an increase of pH promotes tautomerization toward the keto/hydrazone, followed by forming the anionic form at pH > 8.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thin film growth effects on electrical conductivity in entropy stabilized oxides

Entropy stabilization has garnered significant attention as a new approach to designing novel materials. Much of the work in this area has focused on bulk ceramic processing, leaving entropy-stabilized thin films relatively under-explored. Following an extensive multi-variable investigation of polycrystalline (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O thin films deposited via pulsed laser deposition (PLD), it is shown here that substrate temperature and deposition pressure have strong and repeatable effects on film texture and lattice parameter. Further analysis shows that films deposited at lower temperatures and under lower oxygen chamber pressure are 40x less electrically resistive than otherwise identical films grown at higher temperature and pressure. Annealing these films in an oxygen-rich environment increases their electrical resistivity to match that of the films grown at higher temperatures and pressures. Because of this, the electric conductivity is hypothesized to be the result of polaron hopping mediated by transition metal valence changes which compensate for oxygen off-stoichiometry.

36 MATERIALS SCIENCE↗

Proton irradiation effects in Molybdenum-Carbide-Graphite composites

The High Luminosity upgrade of the Large Hadron Collider (HL-LHC) has prompted the investigation of novel materials for beam-intercepting devices, and in particular for the collimators responsible for protecting the machine from beam losses. The HL-LHC collimation system will inevitably experience increased levels of radiation damage and undergo changes in their crucial physio-mechanical properties. Graphite-matrix composite materials containing molybdenum carbide particles, along with small amounts of titanium carbide, were developed with the objective of enhanced in-beam performance and tested under proton irradiation. The physical degradation observed in early grades of molybdenum carbide compounds, even after modest proton fluences, has prompted the development of advanced compounds. In this work, we examine the effects of proton irradiation on the microstructural and thermophysical properties of new grades of Molybdenum-carbide-graphite compounds up to fluences of ~2 × 10 20 p/cm 2 . Here, we employ a combination of precision dilatometry and high-energy X-ray diffraction to quantify the dimensional stability and crystallographic phase evolution both pre- and post-irradiation. Our results reveal that these new compounds exhibit superior resilience to radiation damage than their predecessors.

36 MATERIALS SCIENCE↗

Structural and antibacterial properties of NSAID-loaded ultra-high molecular weight polyethylene

Peri-articular delivery of pain medication in joint arthroplasty has the potential to address post-operative pain and decrease the use of systemic opioids. Additionally, the sustained release from a delivery vehicle may be especially impactful in the initial post-operative period when pain is most severe. We recently described a novel approach for the sustained intra-articular delivery of an analgesic (bupivacaine) from an ultra-high molecular weight polyethylene (UHMWPE) bearing surface. A secondary but very significant effect of incorporating bupivacaine in UHMWPE was its antibacterial effect against Staphylococcal species, which are associated with the majority of periprosthetic joint infections. Here, we report on the structure, properties, elution characteristics and antibacterial properties of UHMWPE loaded with the non-steroidal anti-inflammatory drug (NSAID) — tolfenamic acid. We showed that 6 wt% drug loading was optimal for eluting clinically relevant intra-articular and systemic concentrations, for maintaining mechanical properties at a clinically relevant level, and for providing anti-colonization potential against low risk (planktonic) and high risk (biofilm forming) Staphylococcal species. We determined the osteoblast response to the tolfenamic acid-loaded UHMWPE to evaluate the cytotoxicity profile of this novel material. Tolfenamic acid-loaded UHMWPE has the potential to be used as a part of multimodal pain management therapy following arthroplasty and may provide prophylaxis for periprosthetic infection.

36 MATERIALS SCIENCE↗

Superconducting nanowires as high-rate photon detectors in strong magnetic fields

Superconducting nanowire single photon detectors are capable of single-photon detection across a large spectral range, with near unity detection efficiency, picosecond timing jitter, and sub-10 µm position resolution at rates as high as 10 9 counts/s. In an effort to bring this technology into nuclear physics experiments, we fabricate Niobium Nitride nanowire detectors using novel material preparation methods and test their performance in strong magnetic fields. Furthermore, we demonstrate that these devices are capable of detection of 400 nm wavelength photons with saturated internal quantum efficiency at liquid helium temperatures and in magnetic fields potentially up to 8 T at high rates and with nearly zero dark counts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Optimization of the Second Target Station cold source moderators using an automated workflow

The Second Target Station (STS) at the US Department of Energy’s Oak Ridge National Laboratory is designed to become the world’s highest peak-brightness spallation source of cold neutrons. Successful completion of the STS, which is currently in the preliminary design phase, will provide transformative new capabilities to examine novel materials for future technologies. At STS, neutrons will be generated by spallation reactions in a solid tungsten target. They will be moderated and thermalized in two cold (20 K) para-hydrogen moderators. Careful optimization of these moderators is essential to the project’s success. To find optimal moderator designs, an advanced optimization workflow integrates high-fidelity neutronics calculations using the Monte Carlo N-Particle (MCNP) transport code MCNP6.2 with state-of-the-art optimization algorithms in the Dakota optimization toolkit. For each design iteration, a parametrized solid CAD geometry is generated in Creo and automatically converted into an unstructured mesh geometry by Attila 4MC for the neutronics calculation with MCNP. Iterations repeat until optimal designs are found. Herein this paper presents the results of a sensitivity and optimization study for the cylindrical and tube moderators. Both moderators can be optimized for maximum peak brightness, maximum time-integrated brightness, or any combination between these extremes. Maximum peak brightness is achieved by using smaller optimal dimensions of the moderators, whereas maximum time-integrated brightness is achieved by using larger dimensions. A Pareto front details the designs that optimally balance both brightness metrics. The Pareto front can be found in only 40–110 iterations with 4–5 design parameters when using the efficient global and Pareto-set optimization algorithms in Dakota. Additionally, important engineering constraints can be taken into account, such as the coupling between the cylindrical moderator radius and aluminum vessel wall thicknesses required to ensure structural integrity of the vessels. This interaction has a significant impact on the resulting optimal designs. Our new, highly efficient, fully automated optimization workflow will be used to optimize additional STS components in the future and can be adopted for design and optimization studies at other experimental neutron and accelerator facilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation

The ever-increasing demand for novel materials with superior properties inspires retrofitting traditional research paradigms in the era of artificial intelligence and automation. An autonomous experimental platform (AEP) has emerged as an exciting research frontier that achieves full autonomy via integrating data-driven algorithms such as machine learning (ML) with experimental automation in the material development loop from synthesis, characterization, and analysis, to decision making. In this review, we started with a primer to describe how to develop data-driven algorithms for solving material problems. Then, we systematically summarized recent progress on automated material synthesis, ML-enabled data analysis, and decision-making. Finally, we discussed the challenges and opportunities in an endeavor to develop the next-generation AEP for ultimately realizing an autonomous or self-driving laboratory. In conclusion, this review will provide insights for researchers aiming to learn the frontier of ML in materials science and deploy AEP in their labs for accelerating material development.

36 MATERIALS SCIENCE↗

Design of a novel carbon/carbon composite microvascular solar receiver

Solar thermal power tower systems are the primary technology being proposed for solar electricity from thermal energy. Operational limits on these towers are often driven by mechanical properties under significant thermal loads, particularly at the receiver where incoming flux is converted to thermal energy. While the solar receiver’s efficiency is largely driven by its optical properties, thermomechanical stresses on the receiver limits the operational envelope. One pathway to higher efficiency is greater allowable solar fluxes on the receiver but novel materials are required. The present study uses computational fluid dynamics to describe a parametric design space for a microvascular carbon/carbon composite solar receiver as a new material option for high flux solar receivers. Simulations are conducted for different microvascular geometries considering the role of material properties and heat transfer fluids, for the impact on thermal efficiency, and allowable strain. Results show that microscale receiver modules made of the proposed carbon/carbon composite could achieve thermal efficiencies over 90% and full-scale receivers can achieve up to 85% thermal efficiency for the design explored considering realistic strain limits, flux levels, and material properties. These values are highly dependent on the heat transfer fluid pairing, the through plane thermal conductivity of the carbon/carbon composite, the path architecture of the microscale receiver, and the incident solar flux profiles.

14 SOLAR ENERGY↗

Fabrication of superconducting Nb 3 Sn film by Co-sputtering

High-efficiency SRF cavities are the key technology to construct cost-effective CW SRF accelerators. Improvements in the efficiency of SRF cavities are realized by using novel materials, such as niobium-tin. Advances in niobium-tin coatings on the inner surface of SRF cavities showed the potential for this material to increase the operating temperature of the SRF cavity to above 4 K, leading to significant reduction of the capital and operating cost of SRF accelerators. Among the techniques used to apply the niobium-tin coating to the surface of the SRF cavity is sputtering. Old Dominion University, Jefferson Lab, and Fermilab are collaborating on developing an optimized niobium-tin coating of the inside surface of niobium SRF cavities using a recently-developed cylindrical sputtering system. This research will result in optimized sputtering coating techniques leading to high efficiency SRF structures.

42 ENGINEERING↗

Ionic Liquids in Analytical Chemistry: Fundamentals, Technological Advances, and Future Outlook

The development of new analytical methods most often focus on novel materials used to impart selectivity or sensitivity to the protocol. Ionic liquids (ILs) are a class of solvents that have been extensively explored as promising materials for various applications and continue to be explored due to their tunable physicochemical properties. These materials possess melting temperatures below 100 °C and can interact with analytes through a multitude of interactions afforded by their readily tunable chemical structure. These interactions include electrostatic, dispersive, hydrogen bonding, π–π, and dipolar interactions and can be modulated or strengthened based on the functional groups present within the chemical structure. ILs consist predominately of organic cations and either inorganic or organic anions, both of which can be functionalized with desired moieties. Common cation and anions found in IL chemical structures are presented in Figure 1. The unique polarity afforded by the ionic structure has also led to their increasing use in areas including sample preparation, chemical separations, electrochemistry, mass spectrometry, and spectroscopy.

Zeger, Victoria R. [Iowa State Univ., Ames, IA (Un↗

Structure and Shape of Surface-Mediated Assembly of Surfactants

Achieving controls on the self-assembly of cationic and block copolymer micelles has significant implications for advancing novel material systems for energy, environmental, and biological applications and for tuning fluid flow behavior in subsurface geologic environments. While it is known that the aggregation of micelles is influenced by the composition of the surrounding fluid, the influence of a solid interface has been less explored. In this study, we probe the organization of cetyltrimethylammonium bromide (CTAB) micelles in the absence and presence of the Pluronic P123 block copolymer and quartz substrate using transmission and grazing-incidence small-angle X-ray scattering measurements and classical molecular dynamics (MD) simulations. In the absence of the quartz interface, CTAB with and without P123 molecules assemble as ellipsoid core–shell micelles. Densification of the core on adding P123 is noted from the decrease in the core radius from 15.9 to 14.6 Å. Here, the presence of a quartz substrate causes the micelles to elongate, which is noted by the emergence of a power-law slope in the low q region (<0.02 Å –1 ). Moreover, in the presence of both P123 and the quartz substrate, the micelle shape changes from ellipsoid core–shell to cylindrical core–shell, and a significantly higher number of aggregates are formed. The higher number of aggregates, and faster aggregation kinetics are linked to the organization of the solvent structures as noted from the MD simulations. These findings demonstrate the effects of adding a block copolymer and including a quartz substrate on the self-assembly of cationic (CTAB) micelles, which can be used to inform the design of functional material systems that harness surfactant chemistries.

42 ENGINEERING↗

A Proxy Method to Bridge LCA Data Gaps Using Automated Material Classification and Probabilistic Under-Specification

Life cycle assessments (LCAs) are essential for understanding the environmental impacts of material production. However, gaps in life cycle inventory (LCI) data for material and chemical inputs present a key challenge for LCA practitioners, especially in the early design stages. Strategies for filling in these gaps require additional time and expertise, which can hinder the LCA’s completion. This study combined automatic material classification and probabilistic under-specification to create a time-efficient method to fill material LCI data gaps. To illustrate the proposed method, proxy environmental impact distributions were generated using publicly available material LCI data classified into the ChemOnt chemical taxonomy using the open-source chemical classification software ClassyFire. Input materials with data gaps were then classified into the same taxonomy, where proxy environmental impact values could be selected from the available distributions to quickly fill in any data gaps. Although these methods were applied to classify material production processes available in the Federal LCA Commons and Ecoinvent databases, they can be applied to any LCA database. This study shows that classifying materials by their chemical structure produces taxonomies with increased granularity relative to industrial classification, improving the ability of under-specified proxy data to be used for differentiating the environmental impacts of competing designs.

biological databases↗

Zero Crossing Steps and Anomalous Shapiro Maps in Graphene Josephson Junctions

The AC Josephson effect manifests itself in the form of “Shapiro steps” of quantized voltage in Josephson junctions subject to radio frequency (RF) radiation. This effect presents an early example of a driven–dissipative quantum phenomenon and is presently utilized in primary voltage standards. Shapiro steps have also become one of the standard tools to probe junctions made in a variety of novel materials. Here we study Shapiro steps in a widely tunable graphene-based Josephson junction in which the high- frequency dynamics is determined by the on-chip environment. We investigate the variety of patterns that can be obtained in this well-understood system depending on the carrier density, temperature, RF frequency, and magnetic field. Although the patterns of Shapiro steps can change drastically when just one parameter is varied, the overall trends can be understood and the behaviors straightforwardly simulated, showing some key differences from the conventional RCSJ model. The resulting understanding may help interpret similar measurements in more complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Imaging Anisotropic Waveguide Exciton Polaritons in Tin Sulfide

In recent years, novel materials supporting in-plane anisotropic polaritons have attracted a great deal of research interest due to their capability of shaping nanoscale field distributions and controlling nanophotonic energy flows. Here we report a nano-optical imaging study of waveguide exciton polaritons (EPs) in tin sulfide (SnS) in the near-infrared (near-IR) region using scattering-type scanning near-field optical microscopy (s-SNOM). With s-SNOM, we mapped in real space the propagative EPs in SnS, which show sensitive dependence on the excitation energy and sample thickness. Moreover, we found that both the polariton wavelength and propagation length are anisotropic in the sample plane. In particular, in a narrow spectral range from 1.32 to 1.44 eV, the EPs demonstrate quasi-one-dimensional propagation, which is rarely seen in natural polaritonic materials. Here, a further analysis indicates that the observed polariton anisotropy originates from the different optical band gaps and exciton binding energies along the two principal crystal axes of SnS.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Design of Atomic Ordering in Mo 2 Nb 2 C 3 T x MXenes for Hydrogen Evolution Electrocatalysis

The need for novel materials for energy storage and generation calls for chemical control at the atomic scale in nanomaterials. Ordered double-transition-metal MXenes expanded the chemical diversity of the family of atomically layered 2D materials since their discovery in 2015. However, atomistic tunability of ordered MXenes to achieve ideal composition-property relationships has not been yet possible. In this study, we demonstrate the synthesis of Mo 2+α Nb 2-α AlC 3 MAX phases (0 ≤ α ≤ 0.3) and confirm the preferential ordering behavior of Mo and Nb in the outer and inner M layers, respectively, using density functional theory, Rietveld refinement, and electron microscopy methods. We also synthesize their 2D derivative Mo 2+α Nb 2-α C 3 T x MXenes and exemplify the effect of preferential ordering on their hydrogen evolution reaction electrocatalytic behavior. In conclusion, this study seeks to inspire further exploration of the ordered double-transition-metal MXene family and contribute composition-behavior tools toward application-driven design of 2D materials.

2D materials↗

New Compounds and Phase Selection of Nickel Sulfides via Oxidation State Control in Molten Hydroxides

Molten salts are promising reaction media candidates for the discovery of novel materials; however, they offer little control over oxidation state compared to aqueous solutions. Here, we demonstrated that when two hydroxides are mixed, their melts become fluxes with tunable solubility, which are surprisingly powerful solvents for ternary chalcogenides and offer effective paths for crystal growth to new compounds. We report that precise control of the oxidation state of Ni is achievable in mixed molten LiOH/KOH to grow single crystals of all known ternary K-Ni-S compounds. It is also possible to access several new phases, including a new polytope of β-K 2 Ni 3 S 4 , as well as low-valence KNi 4 S 2 and K 4 Ni 9 S 11 . KNi 4 S 2 is a two-dimensional low-valence nickel-rich sulfide, and β-K 2 Ni 3 S 4 has a hexagonal lattice. Moreover, using KNi 4 S 2 as a template, we obtained a new layered binary Ni 2 S by topotactic deintercalation of K. The new binary Ni 2 S has a van der Waals gap and can function as a new host layer for intercalation chemistry, as demonstrated by the intercalation of LiOH between its layers. The oxidation states of low-valence KNi 4 S 2 and Ni 2 S were studied using X-ray absorption spectroscopy and X-ray photoelectron spectroscopy. Density functional theory calculations showed large antibonding interactions at the Fermi level for both KNi 4 S 2 and Ni 2 S 2 corresponding to the flat-bands with large Ni-d$_{x^2}$$_{y^2}$ character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗