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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Revealing ionization-induced dynamic recovery in ion-irradiated SrTiO 3

The lack of fundamental understanding on the coupled effects of energy deposition to electrons and atomic nuclei on defect processes and irradiation response poses a significant roadblock for the design and control of material properties. In this work, SrTiO 3 has been irradiated with various ion species over a wide range of ion fluences at room temperature with a goal to deposit different amounts of energy to target electrons and atomic nuclei by varying the ratio of electronic to nuclear energy loss. Here, the results unambiguously show a dramatic difference in behavior of SrTiO 3 irradiated with light ions (Ne, O) compared to heavy ions (Ar). While the damage accumulation and amorphization under Ar ion irradiation are consistent with previous observations and existing models, the damage accumulation under Ne irradiation reveals a quasi-saturation state at a fractional disorder of 0.54 at the damage peak for an ion fluence corresponding to a dose of 0.5 dpa; this is followed by further increases in disorder with increasing ion fluence. In the case of O ion irradiation, the damage accumulation at the damage peak closely follows that for Ne ion irradiation up to a fluence corresponding to a dose of 0.5 dpa, where a quasi-saturation of fractional disorder level occurs at about 0.48; however, in this case, the disorder at the damage peak decreases slightly with further increases in fluence. This behavior is associated with changes in kinetics due to irradiation-enhanced diffusional processes that are dependent on electronic energy loss and the ratio of electronic to nuclear energy dissipation. Lastly, these findings are critical for advancing the fundamental understanding of ion-solid interactions and for a large number of applications in oxide electronics where SrTiO 3 is a foundational material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗
DOE OSTI2022

Investigating the role of strangeness in baryon–antibaryon annihilation at the LHC

Annihilation dynamics plays a fundamental role in the baryon–antibaryon interaction ($B–\bar{B}$) at low-energy and its strength and range are crucial in the assessment of possible baryonic bound states. Experimental data on annihilation cross sections are available for the $p–\bar{p}$ system but not in the low relative momentum region. Data regarding the $B–\bar{B}$ interaction with strange degrees of freedom are extremely scarce, hence the modeling of the annihilation contributions is mainly based on nucleon–antinucleon ($N–\bar{N}$) results, when available. In this letter we present a measurement of the $p–\bar{p}$, $p–\bar{Λ}$⊕$p–{Λ}$ and $Λ–\bar{Λ}$ interaction using correlation functions in the relative momentum space in high-multiplicity triggered pp collisions at $\sqrt{s}$=13 TeV recorded by ALICE at the LHC. In the $p–\bar{p}$ system the couplings to the mesonic channels in different partial waves are extracted by adopting a coupled-channel approach with recent χEFT potentials. The inclusion of these inelastic channels provides good agreement with the data, showing a significant presence of the annihilation term down to zero momentum. Predictions obtained using the Lednický–Lyuboshits formula and scattering parameters obtained from heavy-ion collisions, hence mainly sensitive to elastic processes, are compared with the experimental $p–\bar{Λ}$⊕$p–{Λ}$ and $Λ–\bar{Λ}$ correlations. The model describes the $Λ–\bar{Λ}$ data and underestimates the $p–\bar{Λ}$⊕$p–{Λ}$ data in the region of momenta below 200 MeV/c. The observed deviation indicates a different contribution of annihilation channels to the two systems containing strange hadrons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Using sensor arrays to decode NO x /NH 3 /C 3 H 8 gas mixtures for automotive exhaust monitoring

In this work, an array of four mixed-potential sensors is employed to identify and quantify gases in complex mixtures of unknown composition which mimic diesel engine exhaust. The sensors use dense metal and metal oxide electrodes with a porous ceramic electrolyte, yttria-stabilized zirconia (YSZ). Since the sensors exhibit cross-specificity toward target gases, we develop a computational model for predicting gas concentrations in the mixtures. Our model is based on fundamental principles of gas-sensor interactions and, furthermore, takes into account the non-linearity of the observed sensor voltage response. Our approach enables accurate predictions of gas concentrations from the voltage output of the sensor array exposed to an extensive set of mixtures involving C 3 H 8 , NH 3 , NO and NO 2 . We find that our predictions remain accurate even if the model is trained using a reduced set of mixtures, or if the number of sensors is decreased to three or two. Finally, our experimental and computational framework can be used to decipher contents of complex gas mixtures of unknown composition in numerous industrial, automotive, and national security settings.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Helium Ion Microscopy for Imaging and Quantifying Porosity at the Nanoscale

Nanoporous materials are essential components in a vast number of applications from energy to drug delivery and to agriculture. Yet, the number of ways to analytically quantify the salient features of these materials, for example: surface structure, pore shape, and size, remain limited. The most common approach is gas absorption, where volumetric gas absorption and desorption are measured. This technique has some fundamental drawbacks such as low sample throughput and a lack of direct surface visualization. In this work, we demonstrate Helium Ion Microscopy (HIM) as a tool for imaging and quantification of pores in industrially relevant SiO 2 catalyst supports. We start with the fundamental principles of ion-sample interaction, and build on this knowledge to experimentally observe and quantify surface pores by using the HIM and image data analytics. We contrast our experimental results to gas absorption and demonstrate full statistical agreement between two techniques. The principles surrounding the theoretical, experimental, and analytical framework presented herein offer an automated framework for visualization and quantification of pore structures in a wide variety of materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Electronic, Magnetic, and Theoretical Characterization of (NH 4 ) 4 UF 8 , a Simple Molecular Uranium(IV) Fluoride

The simple system of tetraammonium octafluorouranate is employed to derive a fundamental understanding of the uranium–fluorine interaction. The structure is composed of isolated molecules, enabling a detailed examination of the U 4+ (ƒ 2 ) ion. Characterization of single-crystals by X-ray diffraction, absorption spectroscopy, and magnetic analysis up to 45 T is combined with extensive theoretical treatment by CASSCF. The influence of different active spaces and representations of the structure is examined in the context of the experimental evidence. The Interacting Quantum Atoms method (IQA) is used to examine the nature of the U–F bond, concluding that there is a non-negligible degree of covalent character (9% of the total bond energy) in [UF8] 4- . For the structural and theoretical reasons discussed herein, it is proposed that the structure of (NH 4 ) 4 UF 8 may be appropriately employed as a benchmark compound for future theoretical characterization of U(IV).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2017

Chemistry Science Investigation: Dognapping Workshop, An Outreach Program Designed To Introduce Students to Science through a Hands-On Mystery

The Chemistry Science Investigation: Dognapping Workshop was designed to (i) target and inspire fourth grade students to view themselves as Junior Scientists before their career decisions are solidified; (ii) enable hands-on experience in fundamental scientific concepts; (iii) increase public interaction with science, technology, engineering, and mathematical personnel by providing face-to-face opportunities; (iv) give teachers a pathway forward for scientific resources; (v) meet the New Mexico K–5 Science Benchmark Performance Standards; (vi) most importantly, ensure everyone has fun! For this workshop, the students are told they will be going to see a Chemistry Magic Show, but the performance is stopped when the Chemistry Dog is reportedly stolen. The students first clear their names using a series of interactive stations and then apply a number of science experiments to solve the mystery. This report describes the workshop in detail, which is suitable for large (~100 students per day) audiences but has flexibility to be modified for much smaller groups. An identical survey was given three times (before, immediately after, and 2 months after the workshop) to determine the impact on the students’ perception of science and scientists as well as determine the effectiveness in relaying scientific concepts through retention time. As a result, survey responses indicate that scientific information pertaining to the workshop is retained for up to 2 months.

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

Hydrolysis Reaction Pathways of Thorium Oxide Nanoclusters

Density functional theory benchmarked by correlated molecular orbital theory is used to develop a fundamental and predictive understanding of the interaction of thorium oxide nanoclusters with gas phase water to provide insight into nuclear-waste storage, production of thorium nuclear reactor fuels, and reprocessing of spent fuel. The structures of Th n O 2n (n = 3 – 6) clusters and their interactions with water have been studied at the B3LYP, MP2, and CCSD(T) levels. Hydrolysis is initiated by the formation of Lewis acid-base adducts, with relative H 2 O binding energies (physisorption) ranging from −15 kcal/mol to −22 kcal/mol. The initial H 2 O physisorption energy is ca. −21 kcal/mol regardless of the cluster size and is consistent with the experimentally obtained initial adsorption energy on a thorium dioxide surface. The physisorption enthalpies for additional water molecules can be affected by the presence of terminal groups OH groups generated by proton transfer to a Th-O near the site of adsorption. The hydrolysis products (chemisorption) form either bridging or terminal hydroxides. More exothermic hydrolysis steps were predicted for the formation of terminal hydroxides as compared to the formation of bridging hydroxides. Here, the calculated transition state barriers for transfer of protons from bound water complexes to form the chemisorption products are very low. Overall, water readily reacts with thorium oxide clusters preferring hydroxide products over hydrated complexes. First and second order fits were predicted for the combined physisorption and chemisorption energies for the hydrolysis of thorium oxide clusters. Finally, ionization energies and electron affinities were calculated as were HOMO-LUMO gaps to provide additional insights into the properties of the thorium oxide and hydroxide clusters.

Adsorption↗
DOE OSTI2024

MgO Nanostructures on Cu(111): Understanding Size- and Morphology-Dependent CO 2 Binding and Hydrogenation

To design and optimize cost-effective technologies for the capture, utilization, and storage of carbon dioxide (CO 2 ), we need a fundamental knowledge and control of chemical interactions associated with the capture and conversion of the molecule into high-value chemicals, minerals, and all kinds of materials. Bulk magnesium oxide (MgO) is frequently used for the trapping and storage of CO 2 by generation of magnesium carbonates. In this study, the growth and reactivity of MgO nanostructures on a Cu 2 O/Cu(111) substrate were investigated using scanning tunneling microscopy (STM) and synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS). For extremely small concentrations of Mg (~ 0.01 monolayer (ML)), a well-ordered film of copper oxide with small clusters (0.2-0.5 nm in width, 0.4-0.6 Å in height) of embedded MgO was seen. At a coverage of 0.1 ML, MgO nanoparticles with a width of 0.4 to 1 nm and a height of ~ 1.5 Å were randomly distributed on the copper oxide. Further, random distribution was also observed when the MgO coverage was raised to 0.25 ML, with the width of the MgO particles increasing to 2-2.5 nm and the height reaching 2 Å. These oxide nanostructures displayed a high reactivity towards CO 2 and H 2 that is not seen for bulk MgO. Dissociation of H 2 was observed at room temperature with reaction of the H adatoms with CuO x and C-containing groups. On the small MgO nanostructures (< 1 nm in width), instead of plain carbonate formation, there was dissociation of CO 2 into CO and C species, opening reaction channels for the conversion of this harmful molecule into oxygenates and light alkanes.

03 NATURAL GAS↗
DOE OSTI2016

Preferential Solvation of an Asymmetric Redox Molecule

The fundamental correlations between inter-molecular interactions, solvation structure and functionality of electrolytes are in many cases unknown, particularly for multi-component liquid systems. In this work, we explore such correlations by investigating the complex interplay between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture using combined NMR relaxation and computational analyses. Probing the evolution of the solvent-solvent, ion-solvent and ion-ion interactions with an increase in solute concentration provides a molecular level understanding of the solubility limit of the Fc1N112-TFSI system. An increase in solute con-centration leads to pronounced Fc1N112-TFSI contact-ion pair formation by diminishing solvent-solvent and ion-solvent type interactions. At the solubility limit, the precipitation of solute is initiated through agglomeration of contact-ion pairs due to overlapping solvation shells.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

Ultrafast Electron–Dipole Interactions in TeO- Photodetachment

We present direct experimental evidence of ultrafast coupling between ejected electrons and dynamically forming dipole moments in TeO, captured during the photodetachment of TeO?. By combining high-resolution cryogenic photoelectron spectroscopy with velocity-map imaging, we assess previously inaccessible excited states and resolve rich photoelectron angular distributions (PADs) that encode electron–dipole interactions. Systematic comparison of PADs from femtosecond and picosecond lasers reveals striking deviations from free-electron behavior, representing direct evidence of a transient dipole moment evolving on femtosecond timescales. Quantitative analysis pinpoints the dipole buildup time to be within ~60 fs, providing real-time access to the birth of a molecular dipole field. This work establishes a general approach to probing electron-dipole interactions in their formation stages, offering fundamental insights into the ultrafast interplay between departing electrons and transient polar systems — a process that lies at the core of atomic, molecular, and ultrafast physics.

Yang, Fan↗
DOE OSTI2019

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

According to the article, wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However, progress is limited by lack of understanding at the molecular level. Remarkably, even for the most fundamental system (a single water molecule interacting with graphene), there is no consensus on the nature of the interaction. We tackle this by performing an extensive set of complementary state-of-the-art computer simulations on some of the world’s largest supercomputers. From this effort a consensus on the water–graphene interaction strength has been obtained. Our results have significant impact for the physical understanding, as they indicate that the interaction is weaker than predicted previously. They also pave the way for more accurate and reliable studies of liquid water at carbon interfaces.

Chemistry↗
DOE OSTI2025

Pseudomonas aeruginosa Adhesion and Biofilm Formation on Poly(l-lysine)-Tethered Hydrogels: Synergistic Effect of Substrate Stiffness and Positive Charge Density

Infections associated with antibacterial-resistant Pseudomonas aeruginosa (P. aeruginosa) are the major cause of morbidity and mortality of patients, presenting one of the greatest therapeutic challenges for treatment of community-acquired and nosocomial infections. To develop antimicrobial hydrogel coatings to control the adhesion and subsequent biofilm formation of P. aeruginosa, we have used photo-cross-linked poly(ethylene glycol) diacrylate (PEGDA) hydrogels with varied cross-linking densities and covalently grafted poly(l-lysine) (PLL) at different weight compositions (ϕ PLL ). Both surface stiffness and positive charge density of the hydrogels were efficiently tuned over a broad range to investigate their effects on two main strains of P. aeruginosa, PA01 and PA14. We found that both number and viability of attached cells were positively correlated with the hydrogel stiffness, leading to thicker and larger coverage of cell colonies at 72 h postseeding on the stiffer substrates. The dependence of both PA01 and PA14 strains on ϕ PLL , however, was nonmonotonic. Positive charges from dissociated amine groups in the grafted PLL chains significantly promoted initial adhesion and proliferation of both strains at low ϕ PLL and developed into the thickest biofilms on the stiffest hydrogels grafted with ϕ PLL of 1–2%. Nevertheless, on the softest hydrogels grafted with PLL at high ϕ PLL of 7–10%, the bacteria no longer attached or survived. These results not only improved our fundamental understanding of bacteria-material interactions but also provided a series of PLL-grafted PEGDA hydrogels with controlled stiffness and positive charge density as ideal surface coating materials to prevent bacterial infections.

bacteria↗
DOE OSTI2020

Strong Coupling in All-Dielectric Intersubband Polaritonic Metasurfaces

Mie-resonant dielectric metasurfaces are excellent candidates for both fundamental studies related to light–matter interactions and for numerous applications ranging from holography to sensing to nonlinear optics. To date, however, most applications using Mie metasurfaces utilize only weak light-matter interaction. Furthermore, we go beyond the weak coupling regime and demonstrate for the first time strong polaritonic coupling between Mie photonic modes and intersubband (ISB) transitions in semiconductor heterostructures. Furthermore, along with demonstrating ISB polaritons with Rabi splitting as large as 10%, we also demonstrate the ability to tailor the strength of strong coupling by engineering either the semiconductor heterostructure or the photonic mode of the resonators. Unlike previous plasmonic-based works, our new all-dielectric metasurface approach to generate ISB polaritons is free from ohmic losses and has high optical damage thresholds, thereby making it ideal for creating novel and compact mid-infrared light sources based on nonlinear optics.

42 ENGINEERING↗
DOE OSTI2016

Polymer matrix nanocomposites for automotive structural components

Over the past several decades, the automotive industry has expended significant effort to develop lightweight parts from new easy-to-process polymeric nanocomposites. These materials have been particularly attractive because they can increase fuel efficiency and reduce greenhouse gas emissions. However, attempts to reinforce soft matrices by nanoscale reinforcing agents at commercially deployable scales have been only sporadically successful to date. This situation is due primarily to the lack of fundamental understanding of how multiscale interfacial interactions and the resultant structures affect the properties of polymer nanocomposites. In this paper, we critically evaluate the state of the art in the field and propose a possible path that may help to overcome these barriers. Finally, only once we achieve a deeper understanding of the structure–properties relationship of polymer matrix nanocomposites will we be able to develop novel structural nanocomposites with enhanced mechanical properties for automotive applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structure determination of ζ-N 2 from single-crystal X-ray diffraction and theoretical suggestion for the formation of amorphous nitrogen

The allotropy of solid molecular nitrogen is the consequence of a complex interplay between fundamental intermolecular as well as intramolecular interactions. Understanding the underlying physical mechanisms hinges on knowledge of the crystal structures of these molecular phases. That is especially true for ζ-N 2 , key to shed light on nitrogen’s polymerization. Here, we perform single-crystal X-ray diffraction on laser-heated N 2 samples at 54, 63, 70 and 86 GPa and solve and refine the hitherto unknown structure of ζ-N 2 . In its monoclinic unit cell (space group C 2/ c ), 16 N 2 molecules are arranged in a configuration similar to that of ε-N 2 . The structure model provides an explanation for the previously identified Raman and infrared lattice and vibrational modes of ζ-N 2 . Density functional theory calculations give an insight into the gradual delocalization of electronic density from intramolecular bonds to intermolecular space and suggest a possible pathway towards nitrogen’s polymerization.

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

Hybridized quadrupolar excitations in the spin-anisotropic frustrated magnet FeI 2

Magnetic order is usually associated with well-defined magnon excitations. Exotic magnetic fluctuations with fractional, topological or multipolar character, have been proposed for radically different forms of magnetic matter such as spin-liquids. As a result, considerable efforts have searched for, and uncovered, low-spin materials with suppressed dipolar order at low temperatures. In this work, we report neutron-scattering experiments and quantitative theoretical modeling of an exceptional spin-1 system – the uniaxial triangular magnet FeI 2 – where a bright and dispersive band of mixed dipolarquadrupolar fluctuations emerges just above a dipolar ordered ground-state. This excitation arises from anisotropic exchange interactions that hybridize overlapping modes carrying fundamentally different quantum numbers. Remarkably, a generalization of spin-wave theory to local SU(3) degrees of freedom accounts for all details of the low-energy dynamical response of FeI 2 without going beyond quadratic order. Our work highlights that quantum excitations without classical counterparts can be realized even in presence of fully developed magnetic order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗