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

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Explosive Soot Challenge (Final Report)

This project assembled a broad ensemble of modeling and experimentation tools to study the morphological and optical properties of detonation soots in explosive fireballs. A gram-scale hemispherical high explosive was studied in a low-pressure controlled environment using in-situ experimentation with diffusely illuminated visible absorption spectroscopy, particle sizing through light scattering techniques, and post-test collections with subsequent morphological analysis. Hydrocode modeling was performed to replicate the detonation flow observations, and subsequent aerosol kinetics models provided particle size distributions and extinction coefficients from the hydrocode results. Experimentally observed soot morphologies agreed with expectation from the literature - a bimodal distribution was found, brought upon by the particles growing to a size where their inertia and fluid wakes are non-negligible. The aerosol kinetics model did not replicate the observed bimodal size distribution for lack of a coagulation kernel to represent the behavior. To recover particulate optical properties, a spectrally resolved absorption spectroscopy method termed Spectral diffuse back-illuminated extinction imaging (SBI-EI) was developed and implemented on two explosive types. Inverting the absorption spectra using a Kramers-Kronig consistent method yielded the complex index of refraction for the soots produced by the explosives. This method resulted in an unrealistic index of refraction for one of the two explosives, and this is suspected to be due to the model neglecting scattering brought upon by the large particle sizes observed. In addition to the core work, three additional studies were performed in parallel. These investigated the impact of scattering on diffuse absorption spectroscopy, studied how soots oxidate and sublimate in a well-controlled shock tube, and laid the theoretical groundwork for a new collision kernel to replicate the bimodal size distribution from the observations. Summaries of these efforts are included at the end of this report.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Tailoring Polymer Colloids Derived Porous Carbon Spheres Based on Specific Chemical Reactions

Porous carbon spheres derived from polymer colloids with regular geometry, monodispersed morphology, well-controlled contents and structures play important roles in many areas of application, such as energy storage/conversion, gas adsorption/separation, catalysis, and chemo-photothermal therapy. Suitable polymerization reaction and synthetic strategy are both critical for the obtainment of stable polymer colloids as carbon precursors. Basic polymerization reactions are the cornerstones of synthetic strategies, which directly provides the direct molecular-based design of functionalized polymer/ carbon spheres. Thus, this progress report mainly focuses on the summary of suitable polymerization reactions for colloidal polymer derived porous carbon spheres. Recent advances in the synthetic strategies and applications are also discussed, including their corresponding polymerization reactions. Finally, the perspectives for the development of polymer derived porous carbon spheres are provided based on the controlled synthesis of polymer colloids and optimization over the carbonization process to achieve highly functionalized carbon spheres for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Assembly of Close–Packed Ferroelectric Polymer Nanowires via Interface–Epitaxy with ReS 2

The flexible, transparent, and low-weight nature of ferroelectric polymers makes them promising for wearable electronic and optical applications. To reach the full potential of the polarization-enabled device functionalities, large-scale fabrication of polymer thin films with well-controlled polar directions is called for, which remains a central challenge. The widely exploited Langmuir–Blodgett, spin-coating, and electrospinning methods only yield polymorphous or polycrystalline films, where the net polarization is compromised. Here, an easily scalable approach is reported to achieve poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) thin films composed of close-packed crystalline nanowires via interface-epitaxy with 1T'-ReS 2 . Upon controlled thermal treatment, uniform P(VDF-TrFE) films restructure into about 10 and 35 nm-wide (010)-oriented nanowires that are crystallographically aligned with the underlying ReS 2 , as revealed by high-resolution transmission electron microscopy. Piezoresponse force microscopy studies confirm the out-of-plane polar axis of the nanowire films and reveal coercive voltages as low as 0.1 V. Reversing the polarization can induce a conductance switching ratio of >10 8 in bilayer ReS 2 , over six orders of magnitude higher than that achieved by an untreated polymer gate. Lastly, this study points to a cost-effective route to large-scale processing of high-performance ferroelectric polymer thin films for flexible energy-efficient nanoelectronics.

crystalline nanowires↗
DOE OSTI2020

Achieving Balanced Crystallization Kinetics of Donor and Acceptor by Sequential-Blade Coated Double Bulk Heterojunction Organic Solar Cells

Sequential deposition has great potential to achieve high performance in organic solar cells due to the resulting well-controlled vertical phase separation. In this work, double bulk heterojunction organic solar cells are fabricated by sequential-blade cast in ambient conditions. Probed by the in situ grazing incidence X-ray diffraction and in situ UV–vis absorption measurements, the seq-blade system exhibits a different tendency from each of the binary films during the film formation process. Due to the extensive aggregation of FOIC, the binary PBDB-T:FOIC film displays a strong and large phase separation, resulting in low current density (J sc) and unsatisfactory power conversion efficiency. In the seq-blade cast system, the bottom layer PBDB-T:IT-M produces many crystal nuclei for the top layer PBDB-T:FOIC, so the PBDB-T molecules are able to crystallize easily and quickly. Balanced crystallization kinetics between polymer and small molecule and an ideal percolation network in the film are observed. In addition, the balanced crystallization kinetics are favorable toward realizing lower recombination loss through charge transport processes.

14 SOLAR ENERGY↗
DOE OSTI2021

Swelling-Induced Symmetry Breaking: A Versatile Approach to the Scalable Production of Colloidal Particles with a Janus Structure

Janus particles are widely sought for applications related to colloidal assembly, stabilization of emulsions, and development of active colloids, among others. Here we report a versatile route to the fabrication of well-controlled Janus particles by simply breaking the symmetry of spherical particles with swelling. When a polystyrene (PS) sphere covered by a rigid shell made of silica or polydopamine is exposed to a good solvent for PS, a gradually increased pressure will be created inside the shell. If the pressure becomes high enough to poke a hole in the shell, the spherical symmetry will break while pushing out the swollen PS through the opening to generate a Janus particle comprised of two distinct components. One of the components is made of PS and its size is controlled by the extent of swelling. The other component is comprised of the rigid shell and remaining PS, with its overall diameter determined by the original PS sphere and the rigid shell. This solution-based route holds promises for the scalable production of complex Janus particles with a variety of compositions and in large quantities.

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

Enzyme selection, optimization, and production toward biodegradation of post–consumer poly(ethylene terephthalate) at scale

Poly(ethylene terephthalate) (PET) is one of the world's most widely used polyester plastics. Due to its chemical stability, PET is extremely difficult to hydrolyze in a natural environment. Recent discoveries in new polyester hydrolases and breakthroughs in enzyme engineering strategies have inspired enormous research on biorecycling of PET. This study summarizes our research efforts toward large-scale, efficient, and economical biodegradation of post-consumer waste PET, including PET hydrolase selection and optimization, high-yield enzyme production, and high-capacity enzymatic degradation of post-consumer waste PET. First, genes encoding PETase and MHETase from Ideonella sakaiensis and the ICCG variant of leaf-branch compost cutinase (LCC ICCG ) were codon-optimized and expressed in Escherichia coli BL21(DE3) for high-yield production. To further lower the enzyme production cost, a pelB leader sequence was fused to LCC ICCG so that the enzyme can be secreted into the medium to facilitate recovery. To help bind the enzyme on the hydrophobic surface of PET, a substrate-binding module in a polyhydroxyalkanoate depolymerase from Alcaligenes faecalis (PBM) was fused to the C-terminus of LCC ICCG . The resulting four different LCC ICCG variants (LCC, PelB-LCC, LCC-PBM, and PelB-LCC-PBM), together with PETase and MHETase, were compared for PET degradation efficiency. A fed-batch fermentation process was developed to produce the target enzymes up to 1.2 g L –1 . Finally, the best enzyme, PelB-LCC, was selected and used for the efficient degradation of 200 g L –1 recycled PET in a well-controlled, stirred-tank reactor. Furthermore, the results will help develop an economical and scalable biorecycling process toward a circular PET economy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

High‐throughput combinatorial approach expedites the synthesis of a lead‐free relaxor ferroelectric system

Abstract Developing novel lead‐free ferroelectric materials is crucial for next‐generation microelectronic technologies that are energy efficient and environment friendly. However, materials discovery and property optimization are typically time‐consuming due to the limited throughput of traditional synthesis methods. In this work, we use a high‐throughput combinatorial synthesis approach to fabricate lead‐free ferroelectric superlattices and solid solutions of (Ba 0.7 Ca 0.3 )TiO 3 (BCT) and Ba(Zr 0.2 Ti 0.8 )O 3 (BZT) phases with continuous variation of composition and layer thickness. High‐resolution x‐ray diffraction (XRD) and analytical scanning transmission electron microscopy (STEM) demonstrate high film quality and well‐controlled compositional gradients. Ferroelectric and dielectric property measurements identify the “optimal property point” achieved at the composition of 48BZT–52BCT. Displacement vector maps reveal that ferroelectric domain sizes are tunable by varying {BCT–BZT} N superlattice geometry. This high‐throughput synthesis approach can be applied to many other material systems to expedite new materials discovery and properties optimization, allowing for the exploration of a large area of phase space within a single growth. image

36 MATERIALS SCIENCE↗
DOE OSTI2022

Scalable Two–Step Production of High–Efficiency Perovskite Solar Cells and Modules

Perovskite solar cells (PSCs) fabricated in laboratories have already achieved power conversion efficiency (PCE) comparable to market-dominant crystalline silicon solar cells. However, this promising photovoltaic technology suffers from severe loss of PCE during scaling up, limiting its progress toward commercialization. One critical question is to develop scalable, low-cost, high throughput, and well-controlled production methods to deposit high-quality perovskite films. Among various approaches, two-step sequential deposition methods have their unique advantages but have been long overlooked. This review provides an overview of two-step methods for fabricating efficient and stable perovskite solar modules (PSMs). We first discuss the mechanisms of two-step perovskite conversion and advanced engineering approaches to modulate the perovskite formation process. We survey the progress of efficient PSCs prepared by different two-step methods and compare the advantages and disadvantages of each method for scalable production of PSMs. Particularly, we highlight that the vapor-based two-step methods are promising for high-throughput in-line production of PSMs. Finally, we provide insights into the challenges and outlook of the industrialization of two-step processes for producing PSMs.

14 SOLAR ENERGY↗
DOE OSTI2022

Measurements of the groomed and ungroomed jet angularities in pp collisions at $ \sqrt{s}$ = 5.02 TeV

The jet angularities are a class of jet substructure observables which characterize the angular and momentum distribution of particles within jets. These observables are sensitive to momentum scales ranging from perturbative hard scatterings to nonperturbative fragmentation into final-state hadrons. We report measurements of several groomed and ungroomed jet angularities in pp collisions at $\sqrt{s}$ = 5.02 TeV with the ALICE detector. Jets are reconstructed using charged particle tracks at midrapidity (|η| < 0.9). The anti-$k_T$ algorithm is used with jet resolution parameters R = 0.2 and R = 0.4 for several transverse momentum $p^{ch jet}_{T}$ intervals in the 20–100 GeV/c range. Using the jet grooming algorithm Soft Drop, the sensitivity to softer, wide-angle processes, as well as the underlying event, can be reduced in a way which is well-controlled in theoretical calculations. We report the ungroomed jet angularities, λ α , and groomed jet angularities, λ α,g , to investigate the interplay between perturbative and nonperturbative effects at low jet momenta. Various angular exponent parameters α = 1, 1.5, 2, and 3 are used to systematically vary the sensitivity of the observable to collinear and soft radiation. Results are compared to analytical predictions at next-to-leading-logarithmic accuracy, which provide a generally good description of the data in the perturbative regime but exhibit discrepancies in the nonperturbative regime. Moreover, these measurements serve as a baseline for future ones in heavy-ion collisions by providing new insight into the interplay between perturbative and nonperturbative effects in the angular and momentum substructure of jets. They supply crucial guidance on the selection of jet resolution parameter, jet transverse momentum, and angular scaling variable for jet quenching studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The transverse energy-energy correlator at next-to-next-to-next-to-leading logarithm

Abstract We present an operator based factorization formula for the transverse energy-energy correlator in the back-to-back (dijet) region, and uncover its remarkable perturbative simplicity and relation to transverse momentum dynamics. This simplicity enables us to achieve next-to-next-to-next-to leading logarithmic (N 3 LL) accuracy for a hadron collider dijet event shape for the first time. Our factorization formula applies toW/Z/γ+ jet, and dijet production, providing a natural generalization of transverse momentum observables to one- and two-jet final states. This provides a laboratory for precision studies of QCD and transverse momentum dynamics at hadron colliders, as well as an opportunity for understanding factorization and its violation in a perturbatively well controlled setting.

Physics↗
DOE OSTI2021

Experimental Investigation of Elastodynamic Nonlinear Response of Dry Intact, Fractured and Saturated Rock

Nonlinear elastodynamic response of fractured rocks carries crucial information on fracture features that can be exploited to forecast flow properties, friction constitutive behavior and poromechanical response. Well-controlled laboratory experiments are designed to measure the nonlinear elastodynamic response of Westerly granite in three states: dry intact, dry fractured and saturated fractured. We study the effect of fracturing and saturation in modifying the elastodynamic response of the rock. Each sample is tested at a normal stress level of 15 MPa. We measure the elastodynamic response of an intact L-shaped sample of Westerly Granite subjected to normal stress oscillations of prescribed amplitudes (0.2–1 MPa) and frequencies (0.1, 1, 10 Hz). Ultrasonic waves transmitted across the sample are used to monitor the evolution of wave velocity before, during and after dynamic stressing. Furthermore, the nonlinearity of the elastodynamic response is measured in terms of: (1) the offset in normalized wave velocity; (2) the amplitude of wave velocity fluctuation during the oscillations; and (3) recovery rate of the wave velocity post-oscillation. We observe that the three nonlinearity parameters show a similar trend. Irrespective of the parameter, the nonlinearity measures higher for sample in dry-intact condition than that for dry-fractured and the saturated-fractured sample exhibits smaller nonlinearity than the dry-fractured sample. As expected, the saturated sample exhibits less nonlinearity than the dry intact and fractured samples due to the presence of interstitial fluid and the resulting increased interface stiffness. Conversely, the dry intact rock shows a higher nonlinearity than the dry fractured. We use numerical simulations to show that the presence of fracture significantly alters the strain distribution across the bulk of the sample and only the contacting asperities are highly strained, thus resulting in a decrease in the measured elastodynamic nonlinearity.

58 GEOSCIENCES↗
DOE OSTI2020

Optical Design and Characterization of 40-GHz Detector and Module for the BICEP Array

Families of cosmic inflation models predict a primordial gravitational-wave background that imprints B-mode polarization pattern in the cosmic microwave background (CMB). High-sensitivity instruments with wide frequency coverage and well-controlled systematic errors are needed to constrain the faint B-mode amplitude. We have developed antenna-coupled transition edge sensor arrays for high-sensitivity polarized CMB observations over a wide range of millimeter-wave bands. BICEP array, the latest phase of the BICEP/Keck experiment series, is a multi-receiver experiment designed to search for inflationary B-mode polarization to a precision σ(r) between 0.002 and 0.004 after 3 full years of observations, depending on foreground complexity and the degree of lensing removal. We describe the electromagnetic design and measured performance of BICEP array’s low-frequency 40-GHz detector, their packaging in focal plane modules, and optical characterization including efficiency and beam matching between polarization pairs. We summarize the design and simulated optical performance, including an approach to improve the optical efficiency due to mismatch losses. Here, we report the measured beam maps for a new broadband corrugation design to minimize beam differential ellipticity between polarization pairs caused by interactions with the module housing frame, which helps minimize polarized beam mismatch that converts CMB temperature to polarization (T→P) anisotropy in CMB maps.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Nanoscale Perspectives of Metal Degradation via In Situ Atom Probe Tomography

Abstract We report a unique in situ instrument development effort dedicated to studying gas/solid interactions relevant to heterogeneous catalysis and early stages of oxidation of materials via atom probe tomography and microscopy (APM). An in situ reactor cell, similar in concept to other reports, has been developed to expose nanoscale volumes of material to reactive gas environments, in which temperature, pressure, and gas chemistry are well controlled. We demonstrate that the combination of this reactor cell with APM techniques can aid in building a better mechanistic understanding of resultant composition and surface and subsurface structure changes accompanying gas/surface reactions in metal and metal alloy systems through a series of case studies: O 2 /Rh, O 2 /Co, and O 2 /Zircaloy-4. In addition, the basis of a novel operando mode of analysis within an atom probe instrument is also reported. The work presented here supports the implementation of APM techniques dedicated to atomic to near-atomically resolved gas/surface interaction studies of materials broadly relevant to heterogeneous catalysis and oxidation.

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

Identification of the Electronic and Structural Dynamics of Catalytic Centers in Single-Fe-Atom Material

The lack of model single-atom catalysts (SACs) and atomic-resolution operando spectroscopic techniques greatly limits our comprehension of the nature of catalysis. Herein, based on the designed model single-Fe-atom catalysts with well-controlled microenvironments, we have explored the exact structure of catalytic centers and provided insights into a spin-crossover-involved mechanism for oxygen reduction reaction (ORR) using operando Raman, X-ray absorption spectroscopies, and the developed operando 57 Fe Mössbauer spectroscopy. In combination with theoretical studies, the N-FeN 4 C 10 moiety is evidenced as a more active site for ORR. Moreover, the potential-relevant dynamic cycles of both geometric structure and electronic configuration of reactive single-Fe-atom moieties are evidenced via capturing the peroxido (*O 2 -) and hydroxyl (*OH-) intermediates under in situ ORR conditions. Overall, we anticipate that the integration of operando techniques and SACs in this work shall shed some light on the electronic-level insight into the catalytic centers and underlying reaction mechanism.

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

A reacting multiphase computational flow model for 2,3-butanediol synthesis in industrial-scale bioreactors

The microbe, Zymomonas mobilis, can efficiently convert sugars to 2,3 butanediol (BDO), an important intermediate for downstream chemical products, only in a well-controlled microaerated environment. However, controlling oxygen distribution in industrial-scale bioreactors is challenging, and at-scale BDO production is hard to optimize using traditional engineering methods. This study takes a step towards addressing this problem through a computational model for reacting multiphase flows in large-scale bioreactors. A phenomenological metabolic model was first developed and validated against experiments, and then it was coupled to a multiphase computational fluid dynamics (CFD) solver using a subcycling algorithm for simulating long conversion times (~30 hours). Large-scale (~500 m 3 ) bubble column simulations using this coupled approach demonstrated a 25% improvement in BDO yield with low sparging rates (0.002 m/s) and low height-to-diameter ratio (0.875) compared to a baseline bubble column (35 m height, 5 m diameter) with a superficial gas velocity of 0.06 m/s.

09 BIOMASS FUELS↗
DOE OSTI2021

Machine learning-enabled prediction of chemical durability of A 2 B 2 O 7 pyrochlore and fluorite

Pyrochlore-structure type and its derivative in a general formula A 2 B 2 O 7 (A = rare earth elements and actinides; B = Ti, Sn, Zr, Hf, Pb, Si, etc.) display excellent structural flexibility and rich crystal chemistry as promising nuclear waste form materials capable of immobilizing actinides and fission products. It is essential to understand these materials’ chemical durability and element release of radionuclides in order to evaluate their performance in near-field environment. However, it is a formidable grand technological challenge to experimentally perform durability testing across hundreds of thousands of possibilities resulting from their extreme compositional complexities due to cation substitutions at both A and B-sites. In this work, we demonstrate a machine learning approach to determine the key materials parameters and structural characteristics governing the leaching behaviors from a small set of selected compositions as model systems, enabling a science-based prediction of their chemical durability that can be extended to a wide range of chemical compositions. The combination of four key structural characteristics and materials parameters, including ionic radius size difference , ionic potential difference , electronegativity difference , and lattice parameter , creates features an optimized prediction of the chemical durability. Two machine learning models, linear regression and Kernel ridge regression models, are trained on the randomly-split training dataset derived from the experimentally-determined elemental release rates, and subsequently tested on the testing dataset. The predicted leaching rates from both machine learning models show an excellent agreement with the experimental data, demonstrating the feasibility of rapidly evaluating the material properties of new compositions. These results highlight the immense potential of synergizing informatics through machine learning-based models and well-controlled experiments of selected model systems to accelerate materials design and discovery with optimized compositions and performance of promising materials for effective nuclear waste management.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Simultaneous Single Crystal Growth and Segregation of Ni-Rich Cathode Enabled by Nanoscale Phase Separation for Advanced Lithium-Ion Batteries

Here, a novel nanoscale phase separation process has been discovered to promote the growth and segregation of single-crystal LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811). This process occurs directly during high-temperature calcination without significant agglomeration. The key lies in converting transition metal hydroxide (TM(OH) 2 ) precursors with well-controlled morphology into transition metal oxide (TMO) intermediates before reacting them with lithium salt. The nanoscale redistribution of Ni in TMO, resulting from the concurrent formation of spinel and rock salt phases, helps to deagglomerate the clusters of later-formed NMC811 crystals. The as-prepared single-crystal NMC811 is further validated in a 2Ah pouch cell, demonstrating 1,000 stable cycles. The fundamentally new reaction mechanism of single-crystal growth and segregation provides a new direction for large-scale synthesis of a broad range of single crystals for advanced energy storage.

25 ENERGY STORAGE↗
DOE OSTI2022

Investigating the application of Kalman Filters for real-time accountancy in fusion fuel cycles

Here tritium accountancy in the fusion fuel cycle is a significant concern for the operation of commercial devices. It is expected that a limit on the maximum amount of tritium inventory in the system will be implemented, meaning that accountancy of the tritium inventory in the fuel cycle will need to be as accurate as possible. This is difficult since not all locations along the fuel cycle can benefit from the implementation of a tritium accountancy sensor and measurements will inherently contain error. Commercial fusion plants will also operate continuously, challenging current accountancy techniques that rely on static processes in well-controlled environments. In this paper a simple fusion fuel cycle concept is defined and the tritium inventory over time of each component is modelled using the Euler Approximation of a series of differential Equations in Python. This information is then used to simulate sensor measurements at specific points on the fuel cycle and then passed through a Kalman Filter (KF) to improve the accuracy of the true measurement of the sensors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗