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DOE OSTI2023

Parameter-free treatment of a layered correlated van der Waals magnet: CrPS 4

The electronic and magnetic structure of CrPS 4 , a two-dimensional (2D) magnetic semiconductor is examined by employing the SCAN meta-GGA density functional. We find the resulting magnetic moment and band gap are in excellent agreement with experiment. From the bulk magnetic configurations, we confirm the experimentally observed A-type antiferromagnetic (A-AFM) ordered ground state with a magnetic moment of 2.78 µ B per chromium atom and band gap of 1.34 eV. To gain insight into the evolution of the ground state with layers, the total energy of each magnetic configuration is calculated for a variety of thicknesses. Monolayer CrPS 4 is predicted to be a ferromagnetic insulator with a band gap of 1.37 eV, and A-AFM for bilayer and trilayer, with band gaps of 1.35 and 1.30 eV, respectively. The electronic structure is reported for the single-, two-, and three-layer and bulk CrPS 4 . Finally, we explore the optical properties of the 2D structure and report the dielectric tensor components and Kerr parameters for the monolayer.

2-dimensional systems↗

NASA NTRS1992

Satellite aerosols retrieval over land surfaces using the structure functions

Remote sensing of aerosol optical thickness from space is difficult over continental surfaces. There are two retrieval algorithms, one based on the use of dark targets and a second based on contrast reduction between selected pixels. Improvements in the contrast reduction method are reported. A procedure is developed for using the satellite image to evaluate whether conditions for applying the structure method are met. The theoretical background is discussed, and the usefulness of the structure functions is demonstrated. The method is applied to NOAA Advanced Very High Resolution Radiometer (AVHRR) imagery where simultaneous ground measurements are used for validation.

Tanre, D.↗

NASA NTRS1997

Evolutionary Design of Controlled Structures

Basic physical concepts of structural delay and transmissibility are provided for simple rod and beam structures. Investigations show the sensitivity of these concepts to differing controlled-structures variables, and to rational system modeling effects. An evolutionary controls/structures design method is developed. The basis of the method is an accurate model formulation for dynamic compensator optimization and Genetic Algorithm based updating of sensor/actuator placement and structural attributes. One and three dimensional examples from the literature are used to validate the method. Frequency domain interpretation of these controlled structure systems provide physical insight as to how the objective is optimized and consequently what is important in the objective. Several disturbance rejection type controls-structures systems are optimized for a stellar interferometer spacecraft application. The interferometric designs include closed loop tracking optics. Designs are generated for differing structural aspect ratios, differing disturbance attributes, and differing sensor selections. Physical limitations in achieving performance are given in terms of average system transfer function gains and system phase loss. A spacecraft-like optical interferometry system is investigated experimentally over several different optimized controlled structures configurations. Configurations represent common and not-so-common approaches to mitigating pathlength errors induced by disturbances of two different spectra. Results show that an optimized controlled structure for low frequency broadband disturbances achieves modest performance gains over a mass equivalent regular structure, while an optimized structure for high frequency narrow band disturbances is four times better in terms of root-mean-square pathlength. These results are predictable given the nature of the physical system and the optimization design variables. Fundamental limits on controlled performance are discussed based on the measured and fit average system transfer function gains and system phase loss.

Masters, Brett P.↗

DOE OSTI2025

A Modified Model Dielectric Function for Analyzing Optical Spectra of InGaN Nanofilms on Sapphire Substrates

Due to a lower InN bandgap energy Eg~0.7 eV, InxGa1−xN/Sapphire epifilms are considered valuable in the development of low-dimensional heterostructure-based photonic devices. Adjusting the composition x and thickness d in epitaxially grown films has offered many possibilities of light emission across a wide spectral range, from ultraviolet through visible into near-infrared regions. Optical properties have played important roles in making semiconductor materials useful in electro-optic applications. Despite the efforts to grow InxGa1−xN/Sapphire samples, no x- and d-dependent optical studies exist for ultrathin films. Many researchers have used computationally intensive methods to study the electronic band structures Ejk→, and subsequently derive optical properties. By including inter-band transitions at critical points from Ejk→, we have developed a semiempirical approach to comprehend the optical characteristics of InN, GaN and InxGa1−xN. Refractive indices of InxGa1−xN and sapphire substrate are meticulously integrated into a transfer matrix method to simulate d- and x-dependent reflectivity RE and transmission TE spectra of nanostructured InxGa1−xN/Sapphire epifilms. Analyses of RE and TE have offered accurate x-dependent shifts of energy gaps for InxGa1−xN (x = 0.5, 0.7) in excellent agreement with the experimental data.

Talwar, Devki N. (ORCID:0000000202723195)↗

DOE OSTI2024

AC Magnetometry Using Nano-ferrofluid Cladded Multimode Interferometric Fiber Optic Sensors for Power Grid Monitoring Applications

The AC magnetic field response of the superparamagnetic nano-ferrofluid is an interplay between the Neel and Brownian relaxation processes and is generally quantified via the susceptibility measurements at high frequencies. The high frequency limit is dictated by these relaxation times which need to be shorter than the time scale of the time varying magnetic field for the nano-ferrofluid to be considered in an equilibrium state at each time instant. Even though the high frequency response of ferrofluid has been extensively investigated for frequencies up to GHz range by non-optical methods, harnessing dynamic response by optical means for AC magnetic field sensing in fiber-optic-based sensors-field remains unexplored. Instead, the incorporation of nano-ferrofluid as sensing materials has been only limited to DC magnetic field sensing, often citing their long response time as a limiting factor to AC field sensing. This work reports the finding of high frequency (up to 15 kHz) AC magnetic field sensing capability of nanomagnetic fluid as the cladding material of a fiber-optic multimode interferometry (MMI) structure optimized for the fourth self-imaging spectral response. The key parameter enabling high frequency response is the short response time (<1 ms) achieved by optimizing both the sensing structure and nano-ferrofluid solution. Focus has been imparted on 60 Hz line-frequency profiles of various current/magnetic fields to test the efficacy of these sensors in metering and monitoring current and current-induced magnetic fields in the electrical power grid systems. The magnetic field sensitivity of 240 mV/Gauss per dBm of transmitted power was achieved for 60 Hz field applied via Helmholtz coil, whereas the 60 Hz AC current sensitivity of 2.83 mV/A was measured due to magnetic field induced by current in a straight conducting wire.

42 ENGINEERING↗

DOE OSTI2022

Nonequilibrium Lattice Dynamics in Photoexcited 2D Perovskites

Abstract Interplay between structural and photophysical properties of metal halide perovskites is critical to their utility in optoelectronics, but there is limited understanding of lattice response upon photoexcitation. Here, 2D perovskites butylammonium lead iodide, (BA) 2 PbI 4 , and phenethylammonium lead iodide, (PEA) 2 PbI 4 , are investigated using ultrafast transient X‐ray diffraction as a function of optical excitation fluence to discern structural dynamics. Both powder X‐ray diffraction and time‐resolved photoluminescence linewidths narrow over 1 ns following optical excitation for the fluence range studied, concurrent with slight redshifting of the optical bandgaps. These observations are attributed to transient relaxation and ordering of distorted lead iodide octahedra stimulated mainly by electron–hole pair creation. The c axis expands up to 0.37% over hundreds of picoseconds; reflections sampling the a and b axes undergo one tenth of this expansion with the same timescale. Post‐photoexcitation appearance of the (110) reflection in (BA) 2 PbI 4 would suggest a transient phase transition, however, through new single‐crystal XRD, reflections are found that violate glide plane conditions in the reported Pbca structure. The static structure space group is reassigned as P 2 1 2 1 2 1 . With this, a nonequilibrium phase transition is ruled out. These findings offer increased understanding of remarkable lattice response in 2D perovskites upon excitation.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Ab initio translationally invariant nucleon-nucleus optical potentials

We combine the ab initio symmetry-adapted no-core shell model (SA-NCSM) with the single-particle Green's function approach to construct optical potentials rooted in first principles. Specifically, we show that total cross sections and phase shifts for neutron elastic scattering from a 4 He target with projectile energies between 0.5 and 10 MeV closely reproduce the experiment. In addition, we discuss an important new development that resolves a long-standing issue with spurious center-of-mass motion in the Green's function formalism for many-body approaches. Furthermore, the new development opens a path for first-principle predictions of cross sections for elastic scattering of single-nucleon projectiles, nucleon capture, and deuteron breakup reactions, feasible for a broad range of open-shell spherical and deformed nuclei in the SA-NCSM approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1972

Fabrication of carbon film composites for high-strength structures

Physical and mechanical properties of fiber composite materials consisting of carbon films are described. Application of carbon film structural composites for constructing microwave filters or optical instruments is proposed. Applications in aerospace and architectural structures for high strength and low density properties are discussed.

Preiswerk, P. R.↗

NASA NTRS1994

Design and performance/measurement simulation studies for a ER-2 sunphotometer

Work and results, including developed software, obtained under this grant (NAG 2-620) have been reported in various progress reports, an M.S. Thesis, and software programs. The purpose of this final report is simply to provide a documented listing of what has already been reported. This includes the following: (1) Conceptual Design and Simulation of a Spectral Sunphotometer for the ER-2 Aircraft; (2) Continued Simulation and Design Studies for an ER-2 Sunphotometer; and (3) Simulation and Performance Studies of a Spectra Sunphotometer for the ER-2 Aircraft. Also, software and computational results for modeling airmass and diffuse light effects due to aerosols were provided in support of NASA ARC research on the effects of aerosols resulting from the Pinatubo volcanic eruptions. The references for these articles are as follows: (1) Post Pinatubo Optical Depth Spectra vs. Latitude and Vortex Structure; and (2) Pinatubo and Pre-Pinatubo Optical-Depth Spectra -- Mauna Loa Measurements, Comparisons, Inferred Particle Size Distributions, Radiative Effects, and Relationships to Lidar Data.

Reagan, J. A.↗

NASA NTRS2016

High-Performance Reaction Wheel Optimization for Fine-Pointing Space Platforms: Minimizing Induced Vibration Effects on Jitter Performance plus Lessons Learned from Hubble Space Telescope for Current and Future Spacecraft Applications

The Hubble Space Telescope (HST) applies large-diameter optics (2.5-m primary mirror) for diffraction-limited resolution spanning an extended wavelength range (approx. 100-2500 nm). Its Pointing Control System (PCS) Reaction Wheel Assemblies (RWAs), in the Support Systems Module (SSM), acquired an unprecedented set of high-sensitivity Induced Vibration (IV) data for 5 flight-certified RWAs: dwelling at set rotation rates. Focused on 4 key ratios, force and moment harmonic values (in 3 local principal directions) are extracted in the RWA operating range (0-3000 RPM). The IV test data, obtained under ambient lab conditions, are investigated in detail, evaluated, compiled, and curve-fitted; variational trends, core causes, and unforeseen anomalies are addressed. In aggregate, these values constitute a statistically-valid basis to quantify ground test-to-test variations and facilitate extrapolations to on-orbit conditions. Accumulated knowledge of bearing-rotor vibrational sources, corresponding harmonic contributions, and salient elements of IV key variability factors are discussed. An evolved methodology is presented for absolute assessments and relative comparisons of macro-level IV signal magnitude due to micro-level construction-assembly geometric details/imperfections stemming from both electrical drive and primary bearing design parameters. Based upon studies of same-size/similar-design momentum wheels' IV changes, upper estimates due to transitions from ground tests to orbital conditions are derived. Recommended HST RWA choices are discussed relative to system optimization/tradeoffs of Line-Of-Sight (LOS) vector-pointing focal-plane error driven by higher IV transmissibilities through low-damped structural dynamics that stimulate optical elements. Unique analytical disturbance results for orbital HST accelerations are described applicable to microgravity efforts. Conclusions, lessons learned, historical context/insights, and perspectives on future applications are given; these previously unpublished data and findings represents a valuable resource for fine-pointing spacecraft or space-based platforms using RWAs, Control Moment Gyros (CMGs), Momentum Wheels, or other ball-bearing-based rotational units.

Hasha, Martin D.↗

DOE OSTI2020

Optical conductivity of the type-II Weyl semimetal TaIrTe 4

TaIrTe4 is an example of a candidate Weyl type-II semimetal with a minimal possible number of Weyl nodes. Four nodes are reported to exist a single plane in k-space. The existence of a conical dispersion linked to Weyl nodes has yet to be shown experimentally. Here we use optical spectroscopy as a probe of the band structure on a low-energy scale. Studying optical conductivity allows us to probe intraband and interband transitions with zero momentum. In TaIrTe 4 , we observe a narrow Drude contribution and an interband conductivity that may be consistent with a tilted linear band dispersion up to 40 meV. The interband conductivity allows us to establish the effective parameters of the conical dispersion; effective velocity v = 1.1 · 10 4 m/s and tilt γ = 0.37. The transport data, Seebeck and Hall coefficients, are qualitatively consistent with conical features in the band structure. Quantitative disagreement may be linked to the multiband nature of TaIrTe 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2003

Thermal-Structural Analysis of Sunshield Membranes

Future large infrared space telescopes, such as the James Webb Space Telescope (JWST), will require deployable sunshields to provide passive cooling for optics and instruments. Deployable sunshield structures for such applications typically consist of multiple thin-film membrane layers supported by deployable booms. The mechanical design of the sunshield must accommodate thermal strains due to layer-to-layer temperature differences as well as potentially large in-plane temperature gradients within individual film layers. This paper describes a thermal-structural analysis for predicting the stress state in a thin-film membrane subject to both mechanical thermal loads that could aid in the mechanical design of future sunshield structures. First the temperature field predicted by a thermal analysis is mapped to a structural finite element model, and then the structural response is predicted using a nonlinear static analysis. The structural model uses membrane elements in conjunction with a tension field material model to predict the response of the thin-film membrane layer. The tension field material model accounts for no-compression behavior associated with wrinkling and slackness. This approach was used to study the problem of a single membrane layer from the NASA reference concept for the JWST sunshield. Results from the analysis show that the membrane can experience a loss of tensile preload due to the presence of an in-plane temperature gradient representative of the cold-side layer temperature distribution predicted for the reference concept JWST.

Johnston, John↗

NASA NTRS1994

Internal motions of HII regions and giant HII regions

We report new echelle observations of the kinematics of 30 HII regions in the Large Magellanic Clouds (LMC), including the 30 Doradus giant HII region. All of the HII regions possess supersonic velocity dispersions, which can be attributed to a combination of turbulent motions and discrete velocity splitting produced by stellar winds and/or embedded supernova remnants (SNRs). The core of 30 Dor is unique, with a complex velocity structure that parallels its chaotic optical morphology. We use our calibrated echelle data to measure the physical properties and energetic requirements of these velocity structures. The most spectacular structures in 30 Dor are several fast expanding shells, which appear to be produced at least partially by SNRs.

Chu, You-Hua↗

NASA NTRS2000

Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profile and have been used to show that the interlayer interactions in anti-ferroelectric tilted smectics do not extend significantly beyond nearest neighbors. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments wherein the intermolecular coupling is effectively reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the position of the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, several potentially interesting microgravity free film experiments have been identified.

Clark, Noel A.↗

NASA NTRS2004

Structure and Dynamics of Freely Suspended Liquid Crystals

Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1 D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline or quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enables the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new LC physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profiles and have been used to show that the interlayer interactions in antiferroelectric tilted smectics do not extend significantly beyond nearest neighbors. Freely suspended films played a pivotal role in the recent discovery of macroscopic chiral-polar ordering in fluids of achiral molecules. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments, in which the intermolecular coupling is effectively further reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, a class of experiments on the behavior of 1D interfaces in 2D films have been pursued with results that point to potentially quite interesting effects in microgravity.

Clark, Noel A.↗

DOE OSTI2021

An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography

Serial femtosecond crystallography has opened up many new opportunities in structural biology. In recent years, several approaches employing light-inducible systems have emerged to enable time-resolved experiments that reveal protein dynamics at high atomic and temporal resolutions. However, very few enzymes are light-dependent, whereas macromolecules requiring ligand diffusion into an active site are ubiquitous. In this work we present a drop-on-drop sample delivery system that enables the study of enzyme-catalyzed reactions in microcrystal slurries. The system delivers ligand solutions in bursts of multiple picoliter-sized drops on top of a larger crystal-containing drop inducing turbulent mixing and transports the mixture to the X-ray interaction region with temporal resolution. We demonstrate mixing using fluorescent dyes, numerical simulations and time-resolved serial femtosecond crystallography, which show rapid ligand diffusion through microdroplets. The drop-on-drop method has the potential to be widely applicable to serial crystallography studies, particularly of enzyme reactions with small molecule substrates.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Microscopic optical potentials from a Green's function approach

Optical potentials are a standard tool in the study of nuclear reactions, as they describe the interaction between a target nucleus and a projectile. The use of phenomenological optical potentials built using experimental data on stable isotopes is widespread. Although successful in their dedicated domain, it is unclear whether these phenomenological potentials can provide reliable predictions for unstable isotopes. To address this problem, optical potentials based on microscopic nuclear structure input calculations prove to be crucial and are an important current line of research. In this work we present an explicit implementation of the Feshbach formalism for the systematic derivation of optical potentials using input from nuclear structure models. Numerical tools for the derivation of Green's functions associated with nonlocal potentials are presented. In conclusion, the new optical potential, based on the valence shell model, is applied to the calculations of 𝑛 + 24 Mg elastic scattering and yields a close agreement with the experimental data.

Direct reactions↗

DOE OSTI2026

Robustness of pairwise kinematic Sunyaev–Zel’dovich effect to optical-cluster-selection bias

The pairwise kinematic Sunyaev–Zel’dovich (kSZ) effect measures both the pairwise motion between galaxy groups and clusters and the amount of gas within them, providing a tracer for cosmic growth. To interpret the cosmological information in the kSZ measurements, it is crucial to understand the optical-cluster-selection bias on the kSZ observables. Line-of-sight structures that contribute to both the optical observable (e.g., richness) and the cosmological signal can induce a correlation between these two quantities at a fixed cluster mass. The selection bias arising from this correlation is a key systematic effect for cosmological analyses. For cosmological observables such as cluster abundance and weak lensing, controlling this selection bias may help explain the tension between the DES-Y1 results and the Planck constraints. In order to test for a kSZ effect equivalent of such a bias, we adopted an alternative mock richness based on galaxy counts within cylindrical volumes along the line of sight. We applied the cylindrical count method to hydrodynamical simulations across a wide range of galaxy-selection criteria, assigning richness consistent with DES-Y1 to the mock clusters. When comparing optically selected clusters to mass-selected halos, we find no significant bias on pairwise kSZ signals, pairwise velocities, or optical depth within our uncertainty limits of approximately 16, 10, and 8%, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗