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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Achieving High Thermoelectric Performance and Metallic Transport in Solvent-Sheared PEDOT:PSS

Polymer-based materials hold great potential for use in thermoelectric applications but are limited by their poor electrical properties. Through a combination of solution-shearing deposition and directionally applied solvent treatments, poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) thin films with metallic-like conductivities can be obtained with high power factors in excess of 800 µW m -1 K -2 . X-ray scattering and absorption data indicate that structural alignment of PEDOT chains and larger-sized domains are responsible for the enhanced electrical conductivity. Overall, it is expected that further enhancements to the power factor can be obtained through device geometry and postdeposition solvent shearing optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Phonons and phase symmetries in bulk CrCl 3 from scattering measurements and theory

Phonon-derived behaviors are important indicators of novel phenomena in transition metal trihalides, including spin liquid behavior, two-dimensional magnetism, and spin-lattice coupling. However, phonons and their dependence on spin structure and excitations have not been adequately explored. In this work, we probe and critically examine the vibrational properties of the prototype ferromagnetic honeycomb lattice material CrCl 3 using inelastic neutron scattering and density functional theory. We demonstrate that magnetic and van der Waals interactions are essential to describing the structure and phonons in CrCl 3 ; however, the specific spin configuration is unimportant. Further, this provides context for understanding thermal transport measurements as governed by dynamical spin-lattice couplings. More importantly, we introduce an efficient dynamic method that exploits translational symmetries in large conventional unit cells that generates insights into phonon dispersions, interactions, and measured spectra in terms of quantum phase interference conditions. This work opens new avenues for understanding phonons in layered magnets and more generally in conventional cell geometries of a variety of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Serpent neutronics model of Wendelstein 7-X for 14.1 MeV neutrons

In this work, a Serpent 2 neutronics model of the Wendelstein 7-X (W7-X) stellarator is prepared, and an response function for the Scintillating-Fibre neutron detector (SciFi) is calculated using the model. The neutronics model includes the simplified geometry for the key components of the stellarator itself as well as the torus hall. The objective of the model is to assess the 14.1 MeV neutron flux from deuteron-triton fusions in W7-X, where the neutrons are modelled only until they have slowed down to 1 MeV energy. The key messages of this article are: demonstration of unstructured mesh geometry usage for stellarators, W7-X in particular; technical documentation of the model and first insights in fast neutron behaviour in W7-X, especially related to the SciFi: the model indicates that the superconducting coils are the strongest scatterers and block neutrons from large parts of the plasma. The back-scattering from e.g. massive steel support structures is found to be small. The SciFi will detect neutrons from an extended plasma volume in contrast to having an effective line-of-sight.

14 MeV↗
DOE OSTI2022

Simulation of the Impact of Point Defects and Edge Dislocations on X-Ray Diffraction in Hexagonal (Ni,Co) 1+2 x Ti 1– x O 3 Thin Films

In this work, a computer code for simulating high-resolution X-ray diffraction (XRD) data from disordered crystals with arbitrary spatial composition and local lattice parameters is developed. Simulated patterns are compared with the experimental data collected on a single phase, highly crystalline (Ni 0.42 Co 0.58 ) 2.22 Ti 0.39 O 3 solid-solution thin film exhibiting a large number of subsidiary minima. As a case study, the edge dislocations in hexagonal (Ni,Co) 3 O 3 thin films with Burgers vector parallel and perpendicular to the a-axis and c-axis, respectively, are modeled. No peak profiles are assumed and thus issues related to profile fitting are avoided. Both macroscopic features, such as film thickness, and atomic-scale structure, such as dislocations, are simultaneously modeled. Simulations are run on a desktop machine. Commonly applied database-based phase identification routines can result in wrong phase identification, unless intensities are properly modeled. Modeling tools of diffractometer manufacturers are compared with the present approach. An example of how simulated reciprocal lattice patterns can be used to choose relevant measurement geometries in defected thin films is given.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Utilisation of spatial derivative measurements in circular diffuse optical tomographic imaging to improve image resolution and contrast

The resolution of images recovered using diffuse optical tomography without spatial prior information is inherently limited due to the diffusive nature of light transport in scattering dominated biological tissue. Several studies have previously reported an improvement in depth sensitivity in near infrared spectroscopy by considering the subtraction of two neighbouring measurements. A nearest neighbour, spatial derivative based algorithm is presented, in which the difference between neighbouring source-sharing source – detector pairs is considered for tomographic reconstruction. Using a circular, inward-facing optode geometry, it is shown that deeper abnormalities in oxyhaemoglobin, deoxyhaemoglobin and water can be recovered with better localisation and contrast as compared to reconstructing using absolute values of multi-wavelength data. Relative improvements of up to 25 % in quantitative accuracy of recovered physiological values are demonstrated at better resolution for cancerous tissue in a heterogeneous breast model, when using this proposed spatial derivative based parameter reconstruction. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quantum many-body calculations using body-centered cubic lattices

It is often computationally advantageous to model space as a discrete set of points forming a lattice grid. This technique is particularly useful for computationally difficult problems such as quantum many-body systems. For reasons of simplicity and familiarity, nearly all quantum many-body calculations have been performed on simple cubic lattices. Since the removal of lattice artifacts is often an important concern, it would be useful to perform calculations using more than one lattice geometry. In this paper we show how to perform quantum many-body calculations using auxiliary-field Monte Carlo simulations on a three-dimensional body-centered cubic (BCC) lattice. As a benchmark test we compute the ground state energy of 33 spin-up and 33 spin-down neutrons in the unitary limit, which is an idealized limit where the interaction range is zero and scattering length is infinite. As a fraction of the free Fermi gas energy E FG , we find that the ground state energy is E 0 /E FG =0.369(2),0.371(2), using two different definitions of the finite-system energy ratio. This is in excellent agreement with recent results obtained on a cubic lattice [He et al., Phys. Rev. A 101, 063615 (2020)]. We find that the computational effort and performance on a BCC lattice is approximately the same as that for a cubic lattice with the same number of lattice points. We discuss how the lattice simulations with different geometries can be used to constrain the size of lattice artifacts in simulations of continuum quantum many-body systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The structural plasticity of nucleic acid duplexes revealed by WAXS and MD

Double-stranded DNA (dsDNA) and RNA (dsRNA) helices display an unusual structural diversity. Some structural variations are linked to sequence and may serve as signaling units for protein-binding partners. Therefore, elucidating the mechanisms and factors that modulate these variations is of fundamental importance. While the structural diversity of dsDNA has been extensively studied, similar studies have not been performed for dsRNA. Because of the increasing awareness of RNA’s diverse biological roles, such studies are timely and increasingly important. We integrate solution x-ray scattering at wide angles (WAXS) with all-atom molecular dynamics simulations to explore the conformational ensemble of duplex topologies for different sequences and salt conditions. These tightly coordinated studies identify robust correlations between features in the WAXS profiles and duplex geometry and enable atomic-level insights into the structural diversity of DNA and RNA duplexes. Notably, dsRNA displays a marked sensitivity to the valence and identity of its associated cations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Dose conversion factors for absorbed dose in a mobile phone to absorbed dose in critical organs in an anthropomorphic phantom for emergency dosimetry applications: OSL and TL experimental results, and Monte Carlo simulations

Here, an anthropomorphic phantom was equipped with three smartphones and irradiated in five separate exposure geometries in air using a 137 Cs source. The phantom was fitted internally with thermoluminescence dosimeters (TLD-700 chips) to measure the absorbed dose to the individual organs, while the absorbed doses in the phones were evaluated using optically stimulated luminescence (OSL) from the phones’ surface mount resistors (SMRs), along with reference dosimeters, namely Luxel OSL films and TLD-700 chips. The results indicate a strong dependence on the phone location with respect to the source due to shielding and scattering from the body. Dose conversion factors were calculated for several plausible exposure scenarios in order to correlate the absorbed doses measured in the phones to the average body dose received by the phantom. The measured conversion factors were compared with calculated factors using MCNP6.2 Monte Carlo simulations and an ADAM voxel phantom. Experiments were conducted to assess how the phone orientation and angle impacts the dose received by the phone components. The overall results indicate that the doses measured can vary significantly depending upon exposure geometry (including phone position and angle). However, in rotational irradiation symmetry, the phone doses lead to an over-estimate of the average whole-body dose by an average of ~10%, independent of the phone locations tested in this study. This result, if confirmed in future studies, may be acceptable for triage.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Absolute calibration of the conical crystal configuration of the zinc spectrometer (ZSPEC) at the OMEGA laser facility

In this study, we present the absolute calibration of the conical crystal for the zinc spectrometer (ZSPEC), an x-ray spectrometer at the OMEGA laser facility at the Laboratory for Laser Energetics. The ZSPEC was originally designed to measure x-ray Thomson scattering using flat or cylindrically curved highly oriented pyrolytic graphite crystals centered around Zn He-alpha emission at 9 keV. To improve the useful spectral range and collection efficiency of the ZSPEC, a conical highly annealed pyrolytic graphite crystal was fabricated for the ZSPEC. The conically bent crystal in the Hall geometry produces a line focus perpendicular to the spectrometer axis, corresponding to the detector plane of electronic detectors at large scale laser facilities such as OMEGA, extending the useful range of the spectrometer to 7–11 keV. Further, using data collected using a microfocus Mo x-ray source, we determine important characteristics of ZSPEC such as the dispersion, spatial resolution, and absolute sensitivity of the instrument. A ray-trace model of ZSPEC provides another point of agreement in calculations of the ZSPEC dispersion and crystal response.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics

We have developed a density functional tight-binding model for hydrocarbon excited state dynamics by referencing to high-level electronic structure theory and incorporating a many-body repulsive energy. We then validate our model against n-octane geometry optimizations, bond dissociation scans, and vibrational frequencies. Our model is approximately 10 3 times more efficient than hybrid time-dependent density functional theory calculations with comparable accuracy. In conclusion, our efforts enable longer timescale excited state simulations of photochemistry and scattering of incident radiation.

Chemical calculations↗
DOE OSTI2025

Coupling of Charge Regulation and Geometry in Soft Ionizable Molecular Assemblies

The size, shape, and charge of structures, such as proteins and amphiphile assemblies, respond in an interconnected manner to solution ionic conditions. Here, we analyze assemblies of an amphiphile (C 16 K 2 ), with two ionizable amino acids [lysine (K)] coupled to a 16-carbon alkyl tail, via small-angle X-ray scattering (SAXS), nonlinear Poisson–Boltzmann theory (nl-PB), and hybrid Monte Carlo-molecular dynamics (MC-MD) simulations. SAXS revealed structural transitions from spherical micelles to cylindrical micelles to bilayers with increasing pH. By combining SAXS-determined structural information and nl-PB, we derived the molecular degree of ionization as a function of pH. The back-calculated titration curves matched the experimental data over an extended pH range, without adjustable parameters. Similarly, the SAXS data on the evolution of spherical micelle structure with ionic strength were combined with nl-PB and MC-MD to derive the bare and effective charges. MC-MD, which considered finite ion sizes, showed that bare and effective charges saturate quickly with increasing salt concentration. Furthermore, the calculated effective charges closely matched results from Zeta-potential measurements. The presented approach has advantages over customary methods for charge regulation, such as the Henderson–Hasselbalch (HH) or Hill models, where molecular ionization/deionization in assemblies is described by effective pKs that are distinct from the pK for isolated molecules. However, these models lack a physical explanation for these pK shifts. By contrast, our approach of combining structural details with an electrostatic model and simulations provides a more intuitive understanding of structure-charge coupling and a framework for understanding charge regulation in many synthetic and biological systems.

ionization↗
DOE OSTI2022

Direct Observation of Ammonia Storage in UiO-66 Incorporating Cu(II) Binding Sites

The presence of active sites in metal–organic framework (MOF) materials can control and affect their performance significantly in adsorption and catalysis. However, revealing the interactions between the substrate and active sites in MOFs at atomic precision remains a challenging task. Here, we report the direct observation of binding of NH 3 in a series of UiO-66 materials containing atomically dispersed defects and open Cu(I) and Cu(II) sites. While all MOFs in this series exhibit similar surface areas (1111–1135 m 2 g –1 ), decoration of the -OH site in UiO-66-defect with Cu(II) results in a 43% enhancement of the isothermal uptake of NH 3 at 273 K and 1.0 bar from 11.8 in UiO-66-defect to 16.9 mmol g –1 in UiO-66-Cu II . A 100% enhancement of dynamic adsorption of NH 3 at a concentration level of 630 ppm from 2.07 mmol g –1 in UiO-66-defect to 4.15 mmol g –1 in UiO-66-Cu II at 298 K is observed. In situ neutron powder diffraction, inelastic neutron scattering, and electron paramagnetic resonance, solid-state nuclear magnetic resonance, and infrared spectroscopies, coupled with modeling reveal that the enhanced NH 3 uptake in UiO-66-Cu II originates from a {Cu(II)···NH 3 } interaction, with a reversible change in geometry at Cu(II) from near-linear to trigonal coordination. This work represents the first example of structural elucidation of NH 3 binding in MOFs containing open metal sites and will inform the design of new efficient MOF sorbents by targeted control of active sites for NH 3 capture and storage.

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

Renormalization of the Standard Model Effective Field Theory from geometry

S-matrix elements are invariant under field redefinitions of the Lagrangian. They are determined by geometric quantities such as the curvature of the field-space manifold of scalar and gauge fields. We present a formalism where scalar and gauge fields are treated together, with a metric on the combined space of both types of fields. Scalar and gauge scattering amplitudes are given by the Riemann curvature Rijkl of this combined space, with indices i, j, k, l chosen to be scalar or gauge indices depending on the type of external particle. One-loop divergences can also be computed in terms of geometric invariants of the combined space, which greatly simplifies the computation of renormalization group equations. We apply our formalism to the Standard Model Effective Field Theory (SMEFT), and compute the renormalization group equations for even-parity bosonic operators to mass dimension eight.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Consequences of Convex Nanopore Chemistry on Confined Water Dynamics

A basic understanding of confined water is crucial for developing selective ion transport and water purification membranes, yet the roles of nanopore geometry and functionality on confined water dynamics remain unresolved. We discuss the synthesis of perdeuterated ionic alkylsulfonate amphiphiles and their water-induced self-assembly into lyotropic liquid crystal (LLC) mesophases with well-defined, convex, sulfonate-lined nanopores. Quasielastic neutron scattering (QENS) measurements demonstrate that the water self-diffusion coefficients within these sulfonate-lined convex nanopores depend on the hydration level and amphiphile counterion identity (H + , K + , NMe 4 + ). The consistency of the observed counterion-dependent water dynamics trends with those of carboxylate LLCs is rationalized on the basis of similarities in the counterion spatial distributions in the water-filled channels, which we deduce from electron density maps derived from small-angle X-ray scattering (SAXS) analyses. These findings indicate that water diffusion is systematically faster in sulfonate-lined nanopores as compared to carboxylate-lined pores due to weaker water interactions with the softer and more hydrophobic–SO 3 – functionalities. These molecular-level insights into the relationships between convex pore wall chemical functionalities, hydrated counterions, and confined water diffusion may inform future development of new nanoporous media.

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

Energy-Resolved Femtosecond Hot Electron Dynamics in Single Plasmonic Nanoparticles

Efficient excitation and harvesting of hot carriers from nanoscale metals is central to many emerging photochemical, photovoltaic, and ultrafast optoelectronic applications. Nevertheless, direct experimental evidence of the energy-dependent femtosecond dynamics in ubiquitous tens-of-nanometer gold structures remains elusive, despite the potentially rich interplay between interfacial and internal plasmonic fields, excitation distributions, and scattering processes. To explore the effects of nanoscale structure on these dynamics, we employ simultaneous time-, angle-, and energy-resolved photoemission spectroscopy of single plasmonic nanoparticles. Photoelectron velocity and electric field distributions reveal bulk-like ballistic hot electron transport in different geometries, lacking any signatures of surface effects. Energy-resolved dynamics are measured in the 1–2 eV range and extrapolated to lower energies via Boltzmann theory, providing a detailed view of hot electron lifetimes within nanoscale gold. Here, we find that particles with relevant dimensions as small as 10 nm serve as exemplary platforms for studying intrinsic metal dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Strain-tuned incompatible magnetic exchange-interaction in La2NiO4

Abstract Magnetic frustration is a route for novel ground states, including spin liquids and spin ices. Such frustration can be introduced through either lattice geometry or incompatible exchange interactions. Here, we find that epitaxial strain is an effective tool for tuning antiferromagnetic exchange interactions in a square-lattice system. By studying the magnon excitations in La 2 NiO 4 films using resonant inelastic x-ray scattering, we show that the magnon displays substantial dispersion along the antiferromagnetic zone boundary, at energies that depend on the lattice of the film’s substrate. Using first principles simulations and an effective spin model, we demonstrate that the antiferromagnetic next-nearest neighbour coupling is a consequence of the two-orbital nature of La 2 NiO 4 . Altogether, we illustrate that compressive epitaxial strain enhances this coupling and, as a result, increases the level of incompatibility between exchange interactions within a model square-lattice system.

Physics↗
DOE OSTI2025

Comparing optical four-flux model results with experimental data obtained by integrating sphere measurements

Four-flux theory is a way to model scattering through multiple layers of a system based on diffuse and collimated properties. When compared with measurement results obtained using an integrating sphere or a goniophotometer, an approximation is often made as the physical instrument cannot separate the collimated component from the diffuse light scattered in the forward direction. This paper tries to clarify the meaning of the word diffuse for the different cases and outlines simple corrections to improve the accuracy when comparing four-flux models and measured data based on sample haze and the geometry of the integrating sphere.

Bilokur, Maryna (ORCID:0000000191839650)↗
DOE OSTI2020

Controlling light emission by engineering atomic geometries in silicon photonics

By engineering atomic geometries composed of nearly 1000 atomic segments embedded in micro-resonators, we observe Bragg resonances induced by the atomic lattice at the telecommunication wavelength. The geometrical arrangement of erbium atoms into a lattice inside a silicon nitride (SiN) microring resonator reduces the scattering loss at a wavelength commensurate with the lattice. We confirm dependency of light emission to the atomic positions and lattice spacing and also observe Fano interference between resonant modes in the system.

42 ENGINEERING↗