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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Bond Valences and Anharmonicity in Vacancy-Ordered Double Perovskite Halides

We report that anharmonic lattice dynamics are intimately linked with optical and electronic properties in perovskite halides semiconductors. Vacancy-ordered double perovskites are a subset of the perovskite halide family containing isolated octahedral units. The absence of polyhedral connectivity engenders the vacancy-ordered double perovskites with additional degrees of dynamic freedom, which presents an ideal structural framework to study dynamic-property relationships in perovskite halide semiconductors. In the present study, we examine the structure and bonding origins of anharmonicity in the vacancy-ordered double perovskites Cs 2 Sn 1-x Te x I 6 . While X-ray diffraction indicates that all members adopt the cubic vacancy-ordered double perovskite structure, the local coordination environment probed by X-ray pair distribution function (XPDF) analysis reveals asymmetry of the Cs–I/I–I pair correlation that smoothly decreases with increasing tellurium content. Temperature-dependent neutron total scattering suggests that this asymmetry in the PDF occurs due to anharmonic lattice dynamics arising from octahedral tilting and Cs + displacements, as supported by Reverse Monte Carlo simulations of the Cs 2 SnI 6 and Cs 2 TeI 6 end members. We further correlate the trends in asymmetry and anharmonicity with the bond valence sum of the Cs + ion, and find that the anharmonicity vanishes when the bonding preferences of the Cs + are satisfied by the size of the cuboctahedral void. Lastly, this study presents a simple and effective approach for understanding the origin of anharmonicity in vacancy-ordered double perovskite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of iron vacancies on magnetic order and spin dynamics of the spin ladder BaFe 2-δ S 1.5 Se 1.5</sub

Quasi-one-dimensional iron chalcogenides possess various magnetic states depending on the lattice distortion, electronic correlations, and presence of defects. Here we present neutron diffraction and inelastic neutron scattering experiments on the spin ladder compound BaFe 2-δ S 1.5 Se 1.5 with ~6% iron vacancies. The data reveal that long-range magnetic order is absent, while the characteristic magnetic excitations that correspond to both the stripe- and block-type antiferromagnetic correlations are observed. First-principles calculations support the existence of both stripe- and block-type antiferromagnetic short-range orders in the experimental sample. The disappearance of long-range magnetic order may be due to the competition between these two magnetic orders, which is greatly enhanced for a certain concentration of iron vacancies, which we calculate to be about 6%, consistent with the measured iron vacancy concentration. Our results highlight how iron vacancies in the iron-based spin ladder system strongly influence the magnetic ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Defect-Mediated Anisotropic Lattice Expansion in Ceramics as Evidence for Nonthermal Coupling between Electromagnetic Fields and Matter

Electromagnetic (EM) fields can trigger a range of surprising responses in materials. Microwave radiation (MWR), a type of EM field in the frequency range of 0.3–300GHz, can lower the synthesis temperature required for ceramics such as TiO2 and induces mixed amorphous–crystalline phase compositions. To better understand the effects of MWR on matter, structural changes during microwave heating and MWR-assisted synthesis using in situ synchrotron X-ray diffraction are studied. Anisotropic expansion–contraction of lattice parameters under microwave-radiation is observed, which contradicts the results from conventional thermal heating. When as-received TiO2 powders are heated with MWR, an instantaneous decrease in the intensities of diffraction peaks indicates decrystallization/amorphization. High resolution electron microscopy supports these observations. Raman spectroscopy and X-ray photoemission spectroscopy indicate increased defect-generation under microwave exposure. Molecular dynamics simulations on the anatase phase of TiO2 suggests that introducing an oxygen vacancy can lead to the formation of an interstitial–vacancy pair resulting in anisotropic expansion–contraction of the lattice. These unique responses of ceramics under externally applied fields provide direct evidence for nonthermal coupling between EM fields and matter. Understanding such nonthermal, field-driven processes has implications in engineering low-temperature processes for integrating ceramics with polymers for flexible electronics, energy harnessing, and storage applications.

anisotropic lattice expansion↗
DOE OSTI2021

Structure of a seeded palladium nanoparticle and its dynamics during the hydride phase transformation

Palladium absorbs large volumetric quantities of hydrogen at room temperature and ambient pressure, making the palladium hydride system a promising candidate for hydrogen storage. Here, we use Bragg coherent diffraction imaging to map the strain associated with defects in three dimensions before and during the hydride phase transformation of an individual octahedral palladium nanoparticle, synthesized using a seed-mediated approach. The displacement distribution imaging unveils the location of the seed nanoparticle in the final nanocrystal. By comparing our experimental results with a finite-element model, we verify that the seed nanoparticle causes a characteristic displacement distribution of the larger nanocrystal. During the hydrogen exposure, the hydride phase is predominantly formed on one tip of the octahedra, where there is a high number of lower coordinated Pd atoms. Our experimental and theoretical results provide an unambiguous method for future structure optimization of seed-mediated nanoparticle growth and in the design of palladium-based hydrogen storage systems.

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

Operando measurement of lattice strain in internal combustion engine components by neutron diffraction

Significance Internal combustion engine components experience extreme thermomechanical cycling during operation, and the continuing need to improve engine efficiency while maintaining or improving reliability drives the development of lightweight materials with improved thermal and mechanical integrity. Understanding the behavior of new materials in dynamic operation requires operando characterization tools, but conventional in situ measurements of material behavior during real engine operation are very limited, and no practical means exist to replicate such extreme dynamics for ex situ study. In this work, we demonstrate that the penetrating power of neutrons can provide noninvasive measurement of lattice strains inside components of a firing engine, enabling the operando study of complex load states and thermal gradients throughout the solid materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Tagging efficiency study of incoherent diffractive vector meson production at the second interaction region at the Electron-Ion Collider

The Electron-Ion Collider (EIC) is an upcoming accelerator facility aimed at exploring the properties of quarks and gluons in nucleons and nuclei, shedding light on their structure and dynamics. The inaugural experimental apparatus, ePIC (electron-Proton and Ion Collider), is designed as a general-purpose detector to address the National Academy of Sciences and the Nuclear Science Advisory Committee physics program at the EIC. The wider EIC community is strongly supporting a second interaction region and an associated second detector to enhance the full science program. In this study, we evaluate how this second interaction region and detector can be complementary to ePIC. The layout of an interaction region for the second detector offers a secondary focus that provides better forward detector acceptance at scattering angles near θ ~ 0 mrad, which can specifically enhance the exclusive, tagging, and diffractive physics program. Here, this article presents an analysis of a tagging program using the second interaction region layout with incoherent diffractive vector meson production. The current design of the second EIC interaction region is evaluated for its vetoing capabilities of incoherent events required for the study of coherent diffractive measurements. We find an increased vetoing performance compared to the ePIC interaction region, thus improving measurements which are important for the spatial imaging of nucleons and nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Light-Driven Charge Transfer in Face-to-Face Donor-Spacer-Acceptor Supramolecular Systems

The efficient conversion of sunlight to a useful form of energy both in green plants and in manmade dye-sensitized solar cells requires the efficient separation of a positive and negative charge. The charge separation process begins with the absorption of visible or ultraviolet light by a pigment such as chlorophyll or a dye such as a transition metal complex followed by fast electron transfer to a neighboring molecule to form a pair of ionized molecules with opposite charges. At that point, one of the two opposite charges must rapidly move away from the other one by the process of charge separation. Once the migrating charge reaches its destination, it can be converted to electrical or chemical energy. The overall efficiency of charge separation in these systems is determined by the competition between charge separation and charge recombination at each stage in the process. Whereas most investigations of photoinduced charge separation have employed synthetic polymers or covalent linkages to separate the photoactive molecular and charge acceptor, we have employed the natural biopolymer DNA for this purpose. DNA possesses a unique structure consisting of a hydrophobic core of hydrogen-bonded base pairs which form a one-dimensional π-stacked array. The possibility that the π-stacked base pairs of DNA might function as a one-dimensional conductor or molecular wire was first advanced over 50 years ago. However, systematic measurements of the dynamics and efficiency of charge separation in DNA-based systems were not undertaken prior to the initiation of our studies 22 years ago. A variety of organic chromophores can be attached to one or both ends of the base pair domain of DNA or at any location within the domain. The length and base sequence of the base pair domain can also be varied. The structures of these synthetic derivatives of DNA have been determined using a combination of X-ray diffraction, NMR spectroscopy, and molecular modeling. Selective excitation with UV or visible light of the appropriate chromophore can effect injection of either positive charge (holes) or negative charge (electrons) into the base pair domain. The dynamics of hole or electron injection can be studied by a combination of fluorescence quenching and transient absorption measurements. Moreover, the simple design of our systems is amenable to theoretical modeling, allowing the development and testing of models which may prove applicable to more complex systems. Our initial studies of hole transport in short synthetic DNA with either repeating or alternating base sequences showed it to be strongly distance dependent, seemingly contradicting claims that DNA might serve as a wire in molecular electron devices. Further research on the base-sequence dependence of hole transport dynamics showed that significant enhancement in hole transport dynamics could be achieved by the used of special sequences designed to prevent the photo-generated charges from recombining. More recent experimental research and theoretical modelling has served to define each stage of the charge-separation process: electronic excitation, hole injection, hole transport, hole transport, and charge recombination. DNA is less effective as a carrier for electron transport; however, many of these details have also been determined for this process. In summary, a combination of molecular design and synthesis, spectroscopy, and theory have made possible the most complete study of photoinduced charge separation on any complex donor-bridge-acceptor system studied to date. These results serve as a benchmark to which related studies can be compared.

14 SOLAR ENERGY↗
DOE OSTI2018

A Study on Thermal Conductivity and Stability of Nanofluids Containing Chemically Synthesized Nanoparticles for Advanced Thermal Applications

This study presents easy methods of synthesizing silver (Ag) and copper (Cu) nanoparticles through chemical route in an aqueous medium under atmospheric condition at ambient temperature. The synthesized nanoparticles have been characterized with different techniques, such as x-ray diffraction, Fourier transform infrared spectroscopy, field emission scanning electron microscopy, energy-dispersive x-ray spectroscopy, high-resolution transmission electron microscopy, UV–visible spectroscopy and dynamic light scattering measurements. Experimental observations have revealed the absence of any metal oxide layer around the nanoparticles which are found to remain stable under ambient conditions. The featured properties, such as narrow size distribution, stability, make these nanoparticles potential candidates for the synthesis of effective nanofluids. The nanofluids have been prepared by dispersing the nanoparticles synthesized through chemical route in a suitable base fluid. The thermal conductivity of nanofluids with different nanoparticles loading has been measured by transient hot-wire method, and the results have shown that the increasing trend of enhancement in thermal conductivity with respect to nanoparticles concentration is attainable only when the nanoparticles concentration is below some limiting value depending on the type of nanofluid. Beyond this limiting value of loading, the thermal conductivity of the nanofluid decreases due to pronounced agglomeration effect. The measurements of thermal conductivity of nanofluids over varying temperatures for a given volume fraction loading of nanoparticles have shown that the thermal conductivity increases markedly with the increase in temperature. Hence, nanofluids are likely to be much more promising at high-temperature applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Salmonella Membrane Structural Remodeling Increases Resistance to Antimicrobial Peptide LL-37

Gram-negative bacteria are protected from their environment by an outer membrane that is primarily composed of lipopolysaccharides (LPSs). Under stress, pathogenic serotypes of Salmonella enterica remodel their LPSs through the PhoPQ two-component regulatory system that increases resistance to both conventional antibiotics and antimicrobial peptides (AMPs). Acquired resistance to AMPs is contrary to the established narrative that AMPs circumvent bacterial resistance by targeting the general chemical properties of membrane lipids. However, the specific mechanisms underlying AMP resistance remain elusive. Here we report a 2-fold increase in bacteriostatic concentrations of human AMP LL-37 for S. enterica with modified LPSs. LPSs with and without chemical modifications were isolated and investigated by Langmuir films coupled with grazing-incidence X-ray diffraction (GIXD) and specular X-ray reflectivity (XR). The initial interactions between LL-37 and LPS bilayers were probed using all-atom molecular dynamics simulations. These simulations suggest that initial association is nonspecific to the type of LPS and governed by hydrogen bonding to the LPS outer carbohydrates. GIXD experiments indicate that the interactions of the peptide with monolayers reduce the number of crystalline domains but greatly increase the typical domain size in both LPS isoforms. Here, electron densities derived from XR experiments corroborate the bacteriostatic values found in vitro and indicate that peptide intercalation is reduced by LPS modification. We hypothesize that defects at the liquid-ordered boundary facilitate LL-37 intercalation into the outer membrane, whereas PhoPQ-mediated LPS modification protects against this process by having innately increased crystallinity. Since induced ordering has been observed with other AMPs and drugs, LPS modification may represent a general mechanism by which Gram-negative bacteria protect against host innate immunity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Storage-Induced Collapse of Lignin Macromolecular Structure and Its Impacts on the Biorefinery

Lignin plays a vital role in the economics of biorefineries, serving as a source of process energy and a feedstock for sustainable fuels and chemical production. While understanding lignin’s chemical composition is crucial, emerging evidence suggests that a more comprehensive understanding of its macromolecular structure is critical to explaining its complex behavior in the biorefinery. This study investigated the partial collapse of the lignin network in corn stover feedstock after harvest and storage as a result of the microbial digestion of hemicellulose. Fluorescence microscopy was used to detect the collapse of lignin in terms of lignin’s inter-molecular interaction and the re-orientation of lignin’s chromophores, by the changes in lignin’s fluorescence lifetime, anisotropy, and the number of effective emitters. With minimal sample perturbation, our in-situ microscopic results revealed lignin's coil-globule transition phenomena, which was only previously predicted by molecular dynamics modeling extracted lignin in solvent. This collapse of lignin macromolecular structure was confirmed by results from NMR, IR, Raman, and powder X-ray diffraction. We also investigated the impact of this storage-induced collapse on the downstream biorefinery processes. Our study revealed that the two major approaches for lignin valorization in the lignin-first biorefinery model, namely monomer extraction and milled wood lignin extraction, were negatively impacted by the lignin collapse. As changes during storage are a source of feedstock variability, our study highlights the importance of understanding the effect of feedstock handling on biorefinery operations and economics.

09 BIOMASS FUELS↗
DOE OSTI2022

Direct Observation of Modulated Radical Spin States in Metal–Organic Frameworks by Controlled Flexibility

Owing to their switchable spin states and dynamic electronic character, organic-based radical species have been invoked in phenomena unique to a variety of fields. When incorporated in solid state materials, generation of organic radicals proves challenging due to aggregation. Metal–organic frameworks (MOFs) are promising candidates for immobilization and stabilization of organic radicals because of the tunable spatial arrangement of organic linkers and metal nodes, which sequesters the reactive species. Herein, a flexible, redox-active tetracarboxylic acid linker bearing two imidazole units was chosen to construct a new Zr 6 -MOF, NU-910, with scu topology. By exploiting the structural flexibility of NU-910, we successfully modulate the dynamics between an isolated organic radical species and an organic radical π-dimer species in the MOF system. Single-crystal X-ray diffraction analysis reveals that through solvent exchange from N,N-diethylformamide to acetone, NU-910 undergoes a structural contraction with interlinker distances decreasing from 8.32 Å to 3.20 Å at 100 K. Organic radical species on the bridging linkers are generated via UV light irradiation. Direct observation of temperature-induced spin switches from an isolated radical species to a magnetically silent radical π-dimer in NU-910 after irradiation in the solid state was achieved via variable-temperature single-crystal X-ray diffraction and variable-temperature electron paramagnetic resonance spectroscopy. Ultraviolet–visible–near infrared spectroscopy and density functional theory calculations further substantiated the formation of a radical cation π-dimer upon irradiation. As a result, this work demonstrates the potential of using flexible MOFs as a platform to modulate radical spin states in the solid phase.

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

Charge state-dependent ion condensation near conjugated polymer backbones

Despite the technological appeal of polymeric organic mixed ionic/electronic conductors (OMIECs) for diverse applications, a deep understanding of the fundamentals of mixed charge transport in these materials, especially regarding the complex interplay between polymer, ion and solvent structure in determining transport, is lacking. Herein, extensive molecular dynamics (MD) simulations of a model OMIEC representing various electrochemically gated states are reported that reveal charge state-dependent counterion condensation. X-ray diffraction simulations based on the MD data predict a measurable change in the scattering intensity at the counterion absorption edge, indicative of counterion repositioning with charging. We leverage an operando resonant X-ray scattering technique to experimentally corroborate the simulated scattering and report excellent agreement between predicted and experimental data, confirming that counterions preferentially reside in the lamellar mid-plane of crystallites at low doping, and near the polymer backbone at higher doping. Driving forces for ion type-dependent spatial repositioning and implications thereof are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Nanomodified Methyl Methacrylate Polymer for Sealing of Microscale Defects in Wellbore Systems

Microscale defects (microannuli) at the steel-cement and rock-cement interfaces are a significant cause of failure in the integrity of wellbore systems. Microscale defects/microcracks as small as 30 μm are sufficient to create a significant leakage pathway for fluids. Here, the authors propose the use of nanomodified methyl methacrylate (NM-MMA) polymer as a seal material for 30-μm microcracks. Four materials were evaluated for their ability to serve as an effective seal material to seal 30-μm microcracks: microfine cement, epoxy, methyl methacrylate (MMA), and NM-MMA incorporating 0.5% by weight aluminum nanoparticles (ANPs). The seal materials’ bond strengths with shale were investigated using push-out tests. In addition, the ability to flow fluid through the microcracks was investigated using sagittal microscopic images. Viscosity, surface tension, and contact angle measurements explain the superior ability of MMA seal materials to flow into very thin microcracks compared with other materials. Post-test analysis shows MMA repair materials are capable of completely filling the microcracks. In addition, incorporating ANPs in MMA resulted in significant improvement in seal material ductility. Dynamic mechanical analysis (DMA) showed that incorporating ANPs in MMA reduced the creep compliance and improved creep recovery of NM-MMA. X-ray diffraction (XRD) analysis shows that incorporating ANPs in MMA resin increases the degree of polymer crystallization, resulting in significant improvement in seal material ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A high-efficiency cryogenic neutron spin flipper for IMAGINE-X at the high flux isotope reactor

The Laue neutron macromolecular crystallography beamline, IMAGINE, at the High Flux Isotope Reactor (HFIR) is undergoing a major upgrade to incorporate the dynamic nuclear polarization (DNP) technique. Upon completion, the new IMAGINE-X instrument is expected to enhance the signal-to-noise ratio of the diffraction data by an order of magnitude. To take full advantage of the benefits of DNP, both a highly polarized neutron beam and a high-efficiency neutron spin flipper are required. We have developed a compact cryogenic spin flipper utilizing the Meissner effect in high-Tc yttrium–barium–copper–oxide superconducting films. The flipper has been successfully tested at two HFIR neutron development beamlines, Larmor and Poplar, with neutron wavelengths of 5.3 and 2.4 Å respectively. At Larmor, a flipping efficiency of 0.995 ± 0.004 was achieved for 5.3 Å neutrons, and at Poplar, efficiency of up to 0.9987 ± 0.0004 was obtained for 2.4 Å neutrons. Both tests demonstrated the flipper’s excellent performance and suitability for integration into IMAGINE-X.

Fu, Sichao [Oak Ridge National Laboratory (ORNL), ↗
DOE OSTI2017

Ferroelectric to paraelectric phase transition mechanism in poled PVDF-TrFE copolymer films

Direct experimental insights into the structural and dynamical mechanisms for ferroelectric β to paraelectric α phase transition in a poled PVDF-TrFE copolymer is obtained from in situ x-ray diffraction and quasielastic neutron scattering measurements at high temperatures. It is observed that the β-to-α phase transition proceeds through two energetically distinct processes, which are identified here as the nucleation and growth of an intermediate γ phase with random skew linkages followed by a γ-to-α transition. The two energetically distinct microscopic processes can explain the stages of evolution for β-to-α phase transition observed from heat flow measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coherent diffraction imaging in the undergraduate laboratory

We present an undergraduate optics instructional laboratory designed to teach skills relevant to a broad range of modern scientific and technical careers. In this laboratory project, students image a custom aperture using coherent diffraction imaging, while learning principles and skills related to digital image processing and computational imaging, including multidimensional Fourier analysis, iterative phase retrieval, noise reduction, finite dynamic range, and sampling considerations. After briefly reviewing these imaging principles, we describe the required experimental materials and setup for this project. Our experimental apparatus is both inexpensive and portable, and a software application we developed for interactive data analysis is freely available.

Porter, J. Nicholas↗