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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Two-step route to size and shape controlled gibbsite nanoplates and the crystal growth mechanism

Mastery of gibbsite (α-Al(OH) 3 ) nucleation and crystal growth is significant in fundamental aluminum chemistry and also beneficial for industrial applications and the remediation of nuclear waste. Herein, we developed an additive-free two-step route to size and morphology controlled synthesis of gibbsite nanoplates. Independent temperature manipulation of nucleation and crystal growth regimes was used to control the efficacy and yield of the process, producing gibbsite nanoplates with tunable morphologies and sizes. We achieve morphologies ranging from hexagon, pseudo hexagon, truncated triangle to rhombic, and average basal plane diameters from 120 to 850 nm, with thicknesses between 8 and 45 nm. Analysis of gibbsite structure, size and morphology with techniques including powder X-ray diffraction (p-XRD), 27 Al magic angle spinning nuclear magnetic resonance spectroscopy (MAS NMR), scanning electron microscopy (SEM), and atomic force microscopy (AFM) provided key details on the nucleation and crystal growth mechanisms. The results indicate the temperature of the nucleation aging step is the most important factor controlling the final particle size. Particularly small nanoplates were obtained with a low nucleation aging temperature followed by high crystal growth temperature, suggesting that gibbsite growth can be approximated via a LaMer-type burst nucleation and crystal growth mechanism. Scalability was demonstrated by triplicate of 2 L experiments which prepared gibbsite nanoplates of ~200 nm size and with an average yield of ~55% after 84 h. Compared to existing techniques, this improved two-step route is cheaper, more efficient and environmentally friendly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Solar fuels and feedstocks: the quest for renewable black gold

Photocatalysis for organic synthesis is a tool capable of C–C, C–O and C–N bond transformations. This technology has the potential to transform the chemical manufacturing industry and support growing demand for chemical feedstocks. Compared to traditional catalysis, photocatalysis can access alternative reaction pathways that lower the overall energy requirement and operate at or near ambient conditions. A key challenge is the delivery of photoenergy at the scale required for rapid and efficient operation of the catalyst. The development of efficient, broad-spectrum light harvesting devices that funnel light energy to a catalyst, along with catalyst design to selectively enable high-energy reactions, are necessary steps towards solar fuels and feedstocks. Furthermore, this perspective highlights some recent advances in photocatalysis and advocates for expanding the scope of photocatalysis for large-scale industrial applications.

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

Design of super-strong and thermally stable nanotwinned Al alloys via solute synergy

Al alloys have widespread industrial applications. However, their mechanical strength is often much lower than steels. Here, we investigate the influence of solutes on achieving ultrahigh strength and thermal stability of nanotwinned Al alloys. In situ micropillar compression tests show the addition of a small amount of Ti can significantly increase the mechanical strength of Al–Ni alloys to 2 GPa. Deformation induced detwinning, Ni segregation and grain coarsening as discovered in binary Al–Ni alloys are mostly absent in the ternary Al–Ni–Ti alloys. Moreover, the ternary Al–Ni–Ti alloys have outstanding thermal stability. Density function theory calculations reveal the synergetic pinning effect of Ni–Ti solute pairs on incoherent twin boundaries. This study demonstrates that the proper selection of synergistic solute pairs is critical to improve the thermal stability and mechanical properties of nanotwinned Al alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cluster defects in gibbsite nanoplates grown at acidic to neutral pH

Gibbsite [α-Al(OH) 3 ] is the solubility limiting phase for aluminum across a wide pH range, and it is a common mineral phase with many industrial applications. The growth mechanism of this layered-structure material, however, remains incompletely understood. Synthesis of gibbsite at low to circumneutral pH yields nanoplates with substantial interlayer disorder. Here we examine defects in this material in detail, and the effects of recrystallization in highly alkaline sodium hydroxide solution at 80 °C. We employed a multimodal approach, including scanning electron microscopy, magic-angle spinning nuclear magnetic resonance (MAS-NMR), Raman and infrared spectroscopies, X-ray diffraction (XRD), and X-ray total scattering pair distribution function (XPDF) analysis to characterize the ageing of the nanoplates over several days. Additionally, XRD and XPDF indicate that gibbsite nanoplates precipitated at circumneutral pH contain dense, truncated sheets imparting a local difference in interlayer distance. These interlayer defects appear well described by flat Al 13 aluminum hydroxide nanoclusters nearly isostructural with gibbsite sheets present under synthesis conditions and trapped as interlayer inclusions during growth. Ageing at elevated temperature in alkaline solutions gradually improves crystallinity, showing a gradual increase in H-bonding between interlayer OH groups. Between 7 to 8 vol% of the initial gibbsite nanoparticles exhibit this defect, with the majority of differences disappearing after 2–4 hours of recrystallization in alkaline solution. The results not only identify the source of disorder in gibbsite formed under acidic/neutral conditions but also point to a possible cluster-mediated growth mechanism evident through inclusion of relict oligomers with gibbsite-like topology trapped in the interlayer spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Controllable growth of interpenetrating or random copolymer networks

Interpenetrating and random copolymer networks are vital in a number of industrial applications, including the fabrication of automotive parts, damping materials, and tissue engineering scaffolds. We develop a theoretical model for a process that enables the controlled growth of interpenetrating network (IPNs), or a random copolymer network (RCN) of specified size and mechanical properties. In this process, a primary gel “seed” is immersed into a solution containing the secondary monomer and crosslinkers. After the latter species are absorbed into the primary network, the absorbed monomers are polymerized to form the secondary polymer chains, which then can undergo further crosslinking to form an IPN, or undergo inter-chain exchange with the existing network to form a RCN. The swelling and elastic properties of the IPN and RCN networks can be tailored by modifying the monomer and crosslinker concentrations in the surrounding solution, or by tuning the enthalpic interactions between the primary polymer, secondary monomer and solvent through a proper choice of chemistry. This process can be used repeatedly to fabricate gels with a range of mechanical properties from stiff, rigid materials to soft, flexible networks, allowing the method to meet the materials requirements of a variety of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Design of supported organocatalysts from a biomass-derived difuran compound and catalytic assessment for lactose hydrolysis

The engineered structures and active sites of enzyme catalysts give rise to high catalytic activity and selectivity toward desired reactions. We have employed a biomass-derived difuran compound to append N-substituted maleimides with amino acid (glutamic acid) substitution by Diels–Alder reaction to mimic the chemical functional groups that comprise the active site channels in enzyme catalysts. The difunctionality of the biomass-derived difuran allows production of Diels–Alder adducts by appending two amino acid moieties to form a difunctional organocatalyst. The catalytic activity of the organocatalyst can be improved by immobilizing the organocatalyst on solid supporting materials. Accordingly, the structures of these immobilized organocatalysts can be engineered to mimic enzymatic active sites and to control the interaction between reactants, products, and transition states of catalytic reactions. Lactose hydrolysis was carried out to provide an example of industrial application of this approach to design and fabricate new supported organocatalysts as artificial enzymes.

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

A combinatorial droplet microfluidic device integrated with mass spectrometry for enzyme screening

Mass spectrometry (MS) enables detection of different chemical species with a very high specificity; however, it can be limited by its throughput. Integrating MS with microfluidics has a tremendous potential to improve throughput and accelerate biochemical research. In this work, we introduce Drop-NIMS, a combination of a passive droplet loading microfluidic device and a matrix-free MS laser desorption ionization technique called nanostructure-initiator mass spectrometry (NIMS). This platform combines different droplets at random to generate a combinatorial library of enzymatic reactions that are deposited directly on the NIMS surface without requiring additional sample handling. The enzyme reaction products are then detected with MS. Drop-NIMS was used to rapidly screen enzymatic reactions containing low (on the order of nL) volumes of glycoside reactants and glycoside hydrolase enzymes per reaction. MS “barcodes” (small compounds with unique masses) were added to the droplets to identify different combinations of substrates and enzymes created by the device. We assigned xylanase activities to several putative glycoside hydrolases, making them relevant to food and biofuel industrial applications. Overall, Drop-NIMS is simple to fabricate, assemble, and operate and it has potential to be used with many other small molecule metabolites.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations

While nanoalloys are of paramount scientific and practical interest, the main processes leading to their formation are still poorly understood. Key structural features in the alloy systems, including the crystal phase, chemical ordering, and morphology, are challenging to control at the nanoscale, making it difficult to extend their use to industrial applications. Here, in this contribution, we focus on the gold/silver system that has two of the most prevalent noble metals and combine experiments with simulations to uncover the formation mechanisms at the atomic level. Nanoparticles were produced using a state-of-the-art inert-gas aggregation source and analyzed using transmission electron microscopy and energy-dispersive X-ray spectroscopy. Machine-learning-assisted molecular dynamics simulations were employed to model the crystallization process from liquid droplets to nanocrystals. Our study finds a preponderance of nanoparticles with five-fold symmetric morphology, including icosahedra and decahedra which is consistent with previous results on mono-metallic nanoparticles. However, we observed that gold atoms, rather than silver atoms, segregate at the surface of the obtained nanoparticles for all the considered alloy compositions. These segregation tendencies are in contrast to previous studies and have consequences on the crystallization dynamics and the subsequent crystal ordering. We finally showed that the underpinning of this surprising segregation dynamics is due to charge transfer and electrostatic interactions rather than surface energy considerations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tough and circular glass fiber composites via a tailored dynamic boronic ester interface

Glass fiber reinforced polymer (GFRP) composites are valued for their strength and cost-effectiveness. However, traditional GFRPs often face challenges for end-of-life recycling due to their non-depolymerizable thermoset matrices, and long-term performance due to inadequate interfacial adhesion, which can lead to fiber–matrix delamination. Here, in this work, we have designed dynamic fiber–matrix interfaces to allow tough and closed-loop recyclable GFRPs by utilizing a vitrimer, derived from upcycled polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene (SEBS) with boronic ester (S-Bpin) and amine-based diol crosslinker. The boronic ester groups in S-Bpin form dynamic covalent bonds with the naturally present hydroxyl groups on the unsized GF surface, which eliminates the need for fiber sizing and enables facile closed-loop recyclability of both the fibers and the vitrimer matrix. The resulting strong fiber–matrix interface, depicted by the Raman mapping, leads to a 552% increase in-plane shear toughness (6.2 ± 0.3 MJ m -3 ) and 27% ultimate tensile strength (361 ± 89.2 MPa) compared to those of the conventional epoxy-based matrix (0.95 ± 0.05 MJ m -3 and 264 ± 59.7 MPa, respectively). The network rearrangement through dynamic boronic ester exchange enables fast thermoformability and repairability of micro-cracks at elevated temperatures. Additionally, both the matrix and composite demonstrate strong adhesion to various surfaces including steel and glasses exhibiting ≥6 MPa lap shear strength, which expands their suitability for diverse industrial applications. The readily created dynamic interface between boronic ester functionalized vitrimer and neat GFs presents a promising strategy for developing closed-loop recyclable, multifunctional structural materials, offering a sustainable alternative to non-recyclable thermoset GFRPs and contributes to a circular economy in composite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impact of surface hydrophilicity on the ordering and transport properties of bicontinuous microemulsions

Microemulsions (MEs) have many industrial applications, where recent developments have shown that MEs can be utilized for electrochemical applications, including potentially in redox flow batteries. However, understanding the structure and dynamics of these systems, including at a surface, is needed to direct and rationally control their electrochemical behavior. While bulk solution measurements have provided insight into their structure, their assembly at an interface also impacts the electron (to the electrode) and ion (across the surfactant) charge transfer processes in the system. To address this shortcoming, neutron reflectivity experiments and molecular simulations have been completed that document the near surface structure of a series of deuterated water (D 2 O)/polysorbate-20/toluene MEs on hydrophilic and amphiphilic surfaces. These results show that the microemulsions form complex layered structures near a hard electrode surface, where most layers are not purely one component. Decreasing the D 2 O concentration in the ME increases the number of and purity of the layers established on the solid surface. These lamellar-type layers transition from the surface to the bulk microemulsion as a series of mixed layers (i.e., containing oil, water, and surfactant) that are consistent with perforated lamellae. Additionally, these mixed lamellae appear to become more perforated with oil and water pathways on an amphiphilic surface. Furthermore, the purity and thickness of these layers will influence the accessibility of an electrode by redox active species, as well as ion transport required to satisfy the electroneutrality condition.

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

Experimental studies of high-temperature thermal dissociation of iso-propanol

iso-Propanol is an important biofuel for transportation and industrial applications, as well as a canonical compound for understanding alcohol reaction chemistry. There are few studies of the thermal decomposition of iso-propanol, hence the objective of this work was to investigate the mechanism of iso-propanol pyrolysis at high-temperature conditions. Shock tube studies were used to investigate the thermal decomposition of iso-propanol and identify the dominant reaction pathways and the intermediate species present in the temperature range of 1395–2053 K and at pressures of 0.3–4 bar. Time-resolved mass spectra were obtained from pyrolysis experiments in shock tube/mass spectrometer apparatuses using electron impact ionization or synchrotron vacuum ultraviolet photoionization. The relative concentrations of the intermediate species were used to identify the dominant reaction channels. iso-Propanol dissociated by water loss to propene and by elimination of a methyl radical yielding a 1-hydroxyethyl radical at the conditions studied. The time-dependent mass spectra allowed secondary products to be identified along with the orders of appearance. Notably, peaks at m/z = 50 and 52 were observed providing insight into secondary reactions. These features have not been previously reported in propanol-pyrolysis literature.

Kim, John H. [Univ. of Michigan, Ann Arbor, MI (Un↗
DOE OSTI2020

Investigation of flow regimes in arc plasma–gas interactions using a two-temperature arc in crossflow model

The perpendicular impingement of a gas stream on an electric arc, a configuration known as the arc in crossflow, is of primary relevance in the study of plasma-gas interactions, as well as in industrial applications such as circuit breakers and wire-arc spraying. The flow dynamics in the arc in crossflow are the result of coupled fluid-thermal-electromagnetic phenomena accompanied by large property gradients, which can produce significant deviations from Local Thermodynamic Equilibrium (LTE) among electrons and gas species. These characteristics can lead to the establishment of distinct flow regimes depending on the relative values of the controlling parameters of the system, such as inflow velocity, arc current, and inter-electrode spacing. A two-temperature non-LTE (NLTE) model is used to investigate the arc dynamics and the establishment of flow regimes in the arc in crossflow. The plasma flow model is implemented within a nonlinear Variational Multiscale (VMS) numerical discretization approach that is less dissipative, and hence better suited to capture unstable behavior, than traditional VMS methods commonly used in computational fluid dynamics simulations. The Reynolds and the Enthalpy dimensionless numbers, characterizing the relative flow strength and arc strength, respectively, are chosen as the controlling parameters of the system. Simulation results reveal the onset of dynamic behavior and the establishment of steady, periodic, quasi-periodic, and chaotic or potentially turbulent, regimes, as identified by distinct spatiotemporal fluctuations. The computational findings reveal the role of increasing the relative arc strength on enhancing flow stability by delaying the growth of fluctuating and unstable flow behavior.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Radiation effects in Mn+1AXn phases

M n+1 AX n phases exhibit unique laminated atomic structures that result in properties typical of both ceramics and metals. Due to their unusual characteristics, these materials have been proposed for use in a wide variety of industrial applications, including in nuclear reactors—both fission and fusion systems—where they will be exposed to extreme irradiation conditions and high temperatures. Recently, numerous studies have investigated radiation effects on the M n+1 AX n phases, revealing complex behavior—phase transformations, surface modification, and mechanical property changes—induced by ion or neutron irradiation over a range of temperatures. This review summarizes recent experimental and theoretical work on the response of the M n+1 AX n phases to irradiation and discusses the intrinsic controls on the radiation tolerance of these materials. Based on the review of the present body of work, a comprehensive understanding of the mechanisms of irradiation-induced structural modification and defect evolution in M n+1 AX n phases is developed, as well as proposed strategies for designing novel M n+1 AX n phases with enhanced performance under extreme irradiation conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Modeling of shock-induced force on an isolated particle in water and air

The prediction of force on an isolated particle, while a shock is passing over it, is an important problem in many natural and industrial applications. Although the flow monotonically changes from the pre-shock to the post-shock state, the particle's force has been observed to behave nonmonotonically with a sharp peak when the shock is located halfway across the particle. This nonmonotonic behavior is due to the unsteady nature of the compression and rarefaction waves that radiate as the shock diffracts around the particle and, therefore, cannot be predicted by a quasi-steady model. An accurate force model must account for the unsteady nature of the flow and the sharp discontinues in the flow properties across the shock. In this work, we test four different inviscid models and observe that the compressible Maxey–Riley–Gatignol (C-MRG) model is the most accurate based on comparison with results from particle-resolved inviscid simulations at two different Mach numbers for both water and air as the medium. The C-MRG model is first demonstrated to predict the force on a stationary particle accurately and then extended to capture the force on a moving particle. Numerical complexities regarding the implementation of the C-MRG model are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dynamic compression of TiO 2 to 221 GPa

The high-pressure dynamic response of titanium dioxide (TiO 2 ) is not only of interest because of its numerous industrial applications but also because of its structural similarities to silica (SiO 2 ). We performed plate impact experiments in a two-stage light gas gun, at peak stresses from 64 to 221 GPa to determine the TiO 2 response along the Hugoniot. The lower stress experiment at 64 GPa shows an elastic behavior followed by an elastic–plastic transition, whereas the high stress experiments above 64 GPa show a single wave structure. Previous shock studies have shown the presence of high-pressure phases (HPP) I (26 GPa) and HPP II (100 GPa); however, our data suggest that the HPP I phase is stable up to 150 GPa. Using a combination of data from our current study and our previous Z-data, we determine that TiO 2 likely melts on the Hugoniot at 157 GPa. Furthermore, our data confirm that TiO 2 is not highly incompressible as shown by a previous study.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simultaneous measurement of the exchange parameter and saturation magnetization using propagating spin waves

The exchange interaction in ferromagnetic ultra thin films is a critical parameter in magnetization-based storage and logic devices, yet the accurate measurement of it remains a challenge. While a variety of approaches are currently used to determine the exchange parameter, each has its limitations, and good agreement among them has not been achieved. To date, neutron scattering, magnetometry, Brillouin light scattering, spin-torque ferromagnetic resonance spectroscopy, and Kerr microscopy have all been used to determine the exchange parameter. Here, we present a method that exploits the wavevector selectivity of Brillouin light scattering to measure the spin wave dispersion in both the backward volume and Damon–Eshbach orientations. The exchange, saturation magnetization, and magnetic thickness are then determined by a simultaneous fit of both dispersion branches with general spin wave theory without any prior knowledge of the thickness of a magnetic “dead layer.” In this study, we demonstrate the strength of this technique for ultrathin metallic films, typical of those commonly used in industrial applications for magnetic random-access memory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Multi-fidelity modeling to predict the rheological properties of a suspension of fibers using neural networks and Gaussian processes

Unveiling the rheological properties of fiber suspensions is of paramount interest to many industrial applications. There are multiple factors, such as fiber aspect ratio and volume fraction, that play a significant role in altering the rheological behavior of suspensions. Three-dimensional (3D) numerical simulations of coupled differential equations of the suspension of fibers are computationally expensive and time-consuming. Machine learning algorithms can be trained on the available data and make predictions for the cases where no numerical data are available. However, some widely used machine learning surrogates, such as neural networks, require a relatively large training dataset to produce accurate predictions. Multi-fidelity models, which combine high-fidelity data from numerical simulations and less expensive lower fidelity data from resources such as simplified constitutive equations, can pave the way for more accurate predictions. Here, we focus on neural networks and the Gaussian processes with two levels of fidelity, i.e., high and low fidelity networks, to predict the steady-state rheological properties, and compare them to the single-fidelity network. High-fidelity data are obtained from direct numerical simulations based on an immersed boundary method to couple the fluid and solid motion. The low-fidelity data are produced by using constitutive equations. Multiple neural networks and the Gaussian process structures are used for the hyperparameter tuning purpose. Results indicate that with the best choice of hyperparameters, both the multi-fidelity Gaussian processes and neural networks are capable of making predictions with a high level of accuracy with neural networks demonstrating marginally better performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A gas dynamic perspective on particle lifting in electrostatic discharge-like devices using multiphase particle-in-cell approach

Although particle–laden electrostatic discharges are widely used in laboratories as well as in industrial applications, the mechanism of particle lifting for particles initially at rest in such highly unsteady systems is not well understood. A multiphase gas–particle solver is developed using the multiphase particle-in-cell (MP-PIC) approach to emulate the interaction of a compressible shock-dominated gas phase with the dense particle phase. First, the two-way coupled solver is initially used to study the interaction of a planar traveling shock with a vertical curtain of particulates. The gas and particle phase evolution was found to be in good agreement with a similar experimental study in Ling et al. [Phys. Fluids 24, 113301 (2012)]. Second, the MP-PIC code is used to study the interaction of an expanding blast wave with a thick bed of particles. The simulation considered forces such as quasi-steady drag, pressure-gradient, added-mass, Saffman, and Magnus forces. We observe that the vertical liftoff particles close to the shock impingement point in this configuration are associated with the quasi-steady drag, pressure gradient, and added-mass forces. Also, the Saffman lift and Magnus forces contribute to lifting particles located radially farther away from the shock impingement point. In addition, the study finds a decrease in particle lifting efficiency with decreasing plasma kernel length and shock strength.

42 ENGINEERING↗