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DOE OSTI2019

The influence of curvature on domain distribution in binary mixture membranes

Curvature-induced domain sorting, a strategy exploited by cells to organize membrane components, is a promising mechanism to control self-assembly of materials. To comprehend this phenomenon, we explore the effects of curvature on component rearrangement in thin polymer films and lipid bilayers supported on sinusoidal substrates. Self-consistent field theory (SCFT), specifically, was used to study the spatial distribution of polymers in blends containing conformationally asymmetric chains. In addition, coarse-grained molecular dynamics (MD) simulations were used to probe the arrangement of rigid lipid domains in a relatively soft lipid matrix. Besides the expected preference of rigid species localizing in regions with low mean curvature, both systems exhibit unexpected localization of rigid components in comparatively high curvature regions. The origins of this unexpected sorting are discussed in terms of entropic and enthalpic contributions. In summary, this study demonstrates that domain distribution strongly depends on local topography and further highlights the collective effects that thermodynamic forces have on the morphological behavior of membranes.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Dynamical phase transitions in the collisionless pre-thermal states of isolated quantum systems: theory and experiments

Abstract We overview the concept of dynamical phase transitions (DPTs) in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal behavior on the two sides of a certain dynamical critical point. DPTs are currently mostly understood as long-lived prethermal phenomena in a regime where inelastic collisions are incapable to thermalize the system. The latter enables the dynamics to substain phases that explicitly break detailed balance and therefore cannot be encompassed by traditional thermodynamics. Our presentation covers both cold atoms as well as condensed matter systems. We revisit a broad plethora of platforms exhibiting pre-thermal DPTs, which become theoretically tractable in a certain limit, such as for a large number of particles, large number of order parameter components, or large spatial dimension. The systems we explore include, among others, quantum magnets with collective interactions, ϕ 4 quantum field theories, and Fermi–Hubbard models. A section dedicated to experimental explorations of DPTs in condensed matter and AMO systems connects this large variety of theoretical models.

Physics↗

DOE OSTI2018

Microscopic signatures of yielding in concentrated nanoemulsions under large-amplitude oscillatory shear

Here, we report x-ray photon correlation spectroscopy (XPCS) experiments on a series of concentrated oil-in-water nanoemulsions with varying droplet volume fraction subjected to in situ steady-state large-amplitude oscillatory shear (LAOS). The shear strain causes periodic echoes in the x-ray speckle patterns that lead to peaks in the intensity autocorrelation function. Above an onset strain amplitude that depends on nanoemulsion concentration, the peaks become attenuated, signaling spatially heterogeneous, shear-induced droplet dynamics. These dynamics include irreversible re- arrangements among the droplets that occur in some regions of the nanoemulsions during a given shear cycle and residual strain-like displacements in those regions that do not re-arrange. The wave-vector dependence of the peak attenuation indicates a power-law distribution in the size of regions undergoing shear-induced rearrangement that is similar to that observed previously in LAOS-XPCS measurements on concentrated nanocolloidal gels. The values of the onset strains for re-arrangement correlate with the concentration-dependent macroscopic yielding behavior of the nanoemulsions. Specically, they occur below the strains at which the nanoemulsions become effectively uidized and, except for the lowest concentration nanoemulsion in the study, signicantly above the threshold strain for nonlinear rheological response.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Region-Based Convolutional Neural Network for Wind Turbine Wake Characterization in Complex Terrain

We present a proof of concept of wind turbine wake identification and characterization using a region-based convolutional neural network (CNN) applied to lidar arc scan images taken at a wind farm in complex terrain. We show that the CNN successfully identifies and characterizes wakes in scans with varying resolutions and geometries, and can capture wake characteristics in spatially heterogeneous fields resulting from data quality control procedures and complex background flow fields. The geometry, spatial extent and locations of wakes and wake fragments exhibit close accord with results from visual inspection. The model exhibits a 95% success rate in identifying wakes when they are present in scans and characterizing their shape. To test model robustness to varying image quality, we reduced the scan density to half the original resolution through down-sampling range gates. This causes a reduction in skill, yet 92% of wakes are still successfully identified. When grouping scans by meteorological conditions and utilizing the CNN for wake characterization under full and half resolution, wake characteristics are consistent with a priori expectations for wake behavior in different inflow and stability conditions.

17 WIND ENERGY↗

NASA NTRS2000

Finite Gyroradius Effects Observed in Pickup Oxygen Ions at Venus

On the dayside of Venus, the hot oxygen corona extending above the ionopause is the principal source of pickup oxygen ions. The ions are born here and picked up by the ionosheath plasma as it is deflected around the planet. These pickup ions have been observed by the Orbiter Plasma Analyzer (OPA) throughout the Pioneer Venus Orbiter (PVO) mission. They were observed over a region extending from their dayside source to great distances downstream (about 10 Venus radii), in the solar wind wake, as PVO passed through apoapsis. Finite gyroradius effects in the velocity distribution of the oxygen pickup ions are expected in the source region because the gyroradius is several times larger than the scale height of the hot oxygen source. Such effects are also expected in those regions of the ionosheath where the scale lengths of the magnetic field and the ambient plasma velocity field are less than the pickup ion gyroradius. While explicitly accounting for the spatial distribution of the hot oxygen source, an analytic expression for the pickup oxygen ion velocity distribution is developed to study how it is affected by finite gyroradii. The analysis demonstrates that as the gyroradius increases by factors of three to six above the hot oxygen scale height, the peak of the pickup oxygen ion flux distribution decreases 25 to 50% below the maximum allowed speed, which is twice the speed of the ambient plasma times the sine of the angle between the magnetic field and the flow velocity. The pickup oxygen ion flux distribution observed by OPA is shown to follow this behavior in the source region. It is also shown that this result is consistent with the pickup ion distributions observed in the wake, downstream of the source, where the flux peaks are usually well below the maximum allowed speed.

Hartle, Richard E.↗

DOE OSTI2021

Identification and correction of temporal and spatial distortions in scanning transmission electron microscopy

Scanning transmission electron microscopy (STEM) has become the technique of choice for quantitative characterization of atomic structure of materials, where the minute displacements of atomic columns from high-symmetry positions can be used to map strain, polarization, octahedra tilts, and other physical and chemical order parameter fields. The latter can be used as inputs into mesoscopic and atomistic models, providing insight into the correlative relationships and generative physics of materials on the atomic level. However, these quantitative applications of STEM necessitate understanding the microscope induced image distortions and developing the pathways to compensate them both as part of a rapid calibration procedure for in situ imaging, and the post-experimental data analysis stage. Here, we explore the spatiotemporal structure of the microscopic distortions in STEM using multivariate analysis of the atomic trajectories in the image stacks. Based on the behavior of principal component analysis (PCA), we develop the Gaussian process (GP)-based regression method for quantification of the distortion function. The limitations of such an approach and possible strategies for implementation as a part of in-line data acquisition in STEM are discussed. Here, the analysis workflow is summarized in a Jupyter notebook that can be used to retrace the analysis and analyze the reader's data.

36 MATERIALS SCIENCE↗

DOE OSTI2025

PIAFS: A 2D nonlinear hydrodynamics code to model gaseous optics

The survivability of final optics is expected to be a major challenge for all future inertial fusion energy concepts. Due to their higher damage threshold, gaseous optics have been identified as a promising solution to this problem. Gaseous optics can be created through the photoabsorption of spatially modulated UV light, which induces various chemical processes that heat the gas. This heating leads to a pressure perturbation, which in turn launches a density perturbation that can imprint a refractive index modulation such as a grating. In this article, we introduce a parallel C/C++ code to simulate gaseous optics. PIAFS2D is a high-order conservative finite-difference code to solve the compressible Navier–Stokes equations along with the photochemical heating sources on Cartesian grids. The simulations are validated by the linear theory derived in a previous paper [Michel et al., Phys. Rev. Appl. 22, 024014 (2024)]. For larger perturbations, the behavior of the system—particularly the evolution of the generated acoustic wave—demonstrates strong nonlinearity. PIAFS2D allows the study of nonlinear behaviors and can be used for the design of high-efficiency gaseous optics elements in realistic experimental conditions.

Oudin, A. [Lawrence Livermore National Laboratory ↗

NASA NTRS2003

Wavelength Shifts of the 7.7 Micron Emission Band in Reflection Nebulae

Using spatial-spectral data cubes of reflection nebulae obtained by ISOCAM, we have observed a shift in the central wavelength of the 7.7 micron band within several reflection nebulae. The band shifts progressively from approx. 7.8 microns near the edge of the nebulae to approx. 7.6 microns towards the center of the nebulae. The ratio of the 11.3/7.7 micron bands also changes with distance from the central star, first rising from the center towards the edge of the nebula, then falling at the largest distances from the star, consistent with the 11.3/7.7 micron band ratio being controlled by the PAH ionization state. The behavior of the 7.7 micron band center can be explained either by assuming that anions are the origin of the 7.85 micron band and cations the 7.65 micron band, or that the band center wavelength depends on the chemical nature of the PAHs.

Bregman, Jesse↗

DOE OSTI2021

Assessment of Updraft Modeling Bias Using Computational Fluid Dynamics

Golden Eagle (Aquila chrysaetos) habitats may overlap with wind energy development in some regions of the US. Eagles, and similar soaring bird species, are therefore at risk of collision with wind turbines when flying through wind farms. Recently developed behavioral modeling approaches can predict the presence of eagles near turbines within the rotor-swept layer but require reliable prediction of atmospheric flowfield conditions. In particular, the vertical component of the wind speed dictates a soaring bird's ability to maintain or gain altitude, since they rely on updrafts to subsidize their flight. In this work, we investigate the atmospheric conditions around a wind farm in complex terrain and compare methods for atmospheric characterization. We use computational fluid dynamics (specifically, large-eddy simulations, or LES) to simulate the atmospheric boundary layer over a region encompassing multiple wind farms with high temporal and spatial resolution (seconds and 10's of meters, respectively). We compare traditional non-simulation-based methods of determining the orographic updraft potential based on wind direction, terrain slope and aspect, with the flowfields from LES that include both orographic updrafts alone and combined thermal and orographic updrafts. Preliminary analysis suggests that although the model captures the horizontal pattern of vertical updrafts, their magnitude can be improved with information about the surface heat flux, which is usually correlated with time of the day. Within our study region, we found that the low-fidelity model may over- or underestimate updraft potential by up to 400% at 80 m AGL, depending on local orographic features. This can result in an inaccurate representation of eagle presence and, consequently, risk. Another important finding is that flowfield time-averaging can hide important details about the flight environment, including how thermally generated flow structures within the atmospheric boundary layer (e.g., convective rolls and/or cells) may be important drivers of eagle flight.

atmospheric turbulence↗

DOE OSTI2023

Rheology guiding the design and printability of aqueous colloidal composites for additive manufacturing

Vat photopolymerization (VP) and direct ink write (DIW) additive manufacturing (AM) provide complex geometries with precise spatial control employing a vast array of photo-reactive polymeric systems. Although VP is recognized for superior resolution and surface finish, DIW provides versatility for higher viscosity systems. However, each AM platform presents specific rheological requirements that are essential for successful 3D printing. First, viscosity requirements constrain VP polymeric materials to viscosities below 10 Pa s. Thus, this requirement presents a challenging paradox that must be overcome to attain the physical performance of high molecular weight polymers while maintaining suitable viscosities for VP polymeric materials. Second, the necessary rheological complexity that is required for DIW pastes requires additional rheological measurements to ensure desirable thixotropic behavior. Further, this manuscript describes the importance of rheological measurements when designing polymeric latexes for AM. Latexes effectively decouple the dependency of viscosity on molecular weight, thus enabling high molecular weight polymers with low viscosities. Photo-crosslinking of water-soluble monomers and telechelic oligomeric diacrylates in the presence of the latex enables the fabrication of a scaffold, which is restricted to the continuous aqueous phase and effectively surrounds the latex nanoparticles enabling the printing of otherwise inaccessible high molecular weight polymers. Rheological testing, including both steady and oscillatory shear experiments, provides insights into system properties and provides predictability for successful printing. This perspective article aims to provide an understanding of both chemical functionality (photo- and thermal-reactivity) and rheological response and their importance for the successful design and evaluation of VP and DIW processable latex formulations.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dynamic gain and frequency comb formation in exceptional-point lasers

Abstract Exceptional points (EPs)—singularities in the parameter space of non-Hermitian systems where two nearby eigenmodes coalesce—feature unique properties with applications such as sensitivity enhancement and chiral emission. Existing realizations of EP lasers operate with static populations in the gain medium. By analyzing the full-wave Maxwell–Bloch equations, here we show that in a laser operating sufficiently close to an EP, the nonlinear gain will spontaneously induce a multi-spectral multi-modal instability above a pump threshold, which initiates an oscillating population inversion and generates a frequency comb. The efficiency of comb generation is enhanced by both the spectral degeneracy and the spatial coalescence of modes near an EP. Such an “EP comb” has a widely tunable repetition rate, self-starts without external modulators or a continuous-wave pump, and can be realized with an ultra-compact footprint. We develop an exact solution of the Maxwell–Bloch equations with an oscillating inversion, describing all spatiotemporal properties of the EP comb as a limit cycle. We numerically illustrate this phenomenon in a 5-μm-long gain-loss coupled AlGaAs cavity and adjust the EP comb repetition rate from 20 to 27 GHz. This work provides a rigorous spatiotemporal description of the rich laser behaviors that arise from the interplay between the non-Hermiticity, nonlinearity, and dynamics of a gain medium.

36 MATERIALS SCIENCE↗

NASA NTRS1982

A heuristic mathematical model for the dynamics of sensory conflict and motion sickness

The etiology of motion sickness is now usually explained in terms of a qualitatively formulated sensory conflict hypothesis. By consideration of the information processing task faced by the central nervous system in estimating body spatial orientation and in controlling active body movement using an internal model referenced control strategy, a mathematical model for sensory conflict generation is developed. The model postulates a major dynamic functional role for sensory conflict signals in movement control, as well as in sensory motor adaptation. It accounts for the role of active movement in creating motion sickness symptoms in some experimental circumstances, and in alleviating them in others. The relationship between motion sickness produced by sensory rearrangement and that resulting from external motion disturbances is explicitly defined. A nonlinear conflict averaging model describes dynamic aspects of experimentally observed subjective discomfort sensation, and suggests resulting behavior.

Oman, C. M.↗

NASA NTRS1996

Thermal signatures of urban land cover types: High-resolution thermal infrared remote sensing of urban heat island in Huntsville, AL

The main objective of this research is to apply airborne high-resolution thermal infrared imagery for urban heat island studies, using Huntsville, AL, a medium-sized American city, as the study area. The occurrence of urban heat islands represents human-induced urban/rural contrast, which is caused by deforestation and the replacement of the land surface by non-evaporating and non-porous materials such as asphalt and concrete. The result is reduced evapotranspiration and more rapid runoff of rain water. The urban landscape forms a canopy acting as a transitional zone between the atmosphere and the land surface. The composition and structure of this canopy have a significant impact on the thermal behavior of the urban environment. Research on the trends of surface temperature at rapidly growing urban sites in the United States during the last 30 to 50 years suggests that significant urban heat island effects have caused the temperatures at these sites to rise by 1 to 2 C. Urban heat islands have caused changes in urban precipitation and temperature that are at least similar to, if not greater than, those predicted to develop over the next 100 years by global change models. Satellite remote sensing, particularly NOAA AVHRR thermal data, has been used in the study of urban heat islands. Because of the low spatial resolution (1.1 km at nadir) of the AVHRR data, these studies can only examine and map the phenomenon at the macro-level. The present research provides the rare opportunity to utilize 5-meter thermal infrared data acquired from an airplane to characterize more accurately the thermal responses of different land cover types in the urban landscape as input to urban heat island studies.

Lo, Chor Pang↗

NASA NTRS2024

Time-dependent Photoionization Modeling of Warm Absorbers: High-resolution Spectra and Response to Flaring Light Curves

Time-dependent photoionization modeling of warm absorber (WA) outflows in active galactic nuclei can play an important role in understanding the interaction between WAs and the central black hole. The WA may be out of the equilibrium state because of the variable nature of the central continuum. In this paper, with the help of time dependent photoionization modeling, we study how the WA gas properties change with time and how it reacts to changing radiation fields. Incorporating a flaring incident light curve, we investigate the behavior of WAs using a photoionization code that simultaneously and consistently solves the time-dependent equations of level population, heating and cooling, and radiative transfer. We simulate the physical processes in the gas clouds, such as ionization, recombination, heating, cooling, and the transfer of ionizing radiation through the cloud and present high-resolution time-resolved absorption spectra. We demonstrate that time-dependent radiative transfer is important and the calculations that omit this effect quantitatively and systematically underestimate the absorption. Time-dependent photoionization models provide crucial insights into the characteristics of WAs and can be used to constrain their density and spatial distribution.

Astrophysicists↗

NASA NTRS2024

Time-Dependent Photoionization Modeling of Warm Absorbers: High-Resolution Spectra and Response to Flaring Light Curves

Dev R. Sadaula↗

DOE OSTI2020

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Signatures of polarized chiral spin disproportionation in rare earth nickelates

In rare earth nickelates (RENiO 3 ), electron-lattice coupling drives a concurrent metal-to-insulator and bond disproportionation phase transition whose microscopic origin has long been the subject of active debate. Of several proposed mechanisms, here we test the hypothesis that pairs of self-doped ligand holes spatially condense to provide local spin moments that are antiferromagnetically coupled to Ni spins. These singlet-like states provide a basis for long-range bond and spiral spin order. Using magnetic resonant X-ray scattering on NdNiO 3 thin films, we observe the chiral nature of the spin disproportionated state, with spin spirals propagating along the crystallographic (101) ortho direction. These spin spirals are found to preferentially couple to X-ray helicity, establishing the presence of a hitherto-unobserved macroscopic chirality. The presence of this chiral magnetic configuration suggests a potential multiferroic coupling between the noncollinear magnetic arrangement and improper ferroelectric behavior as observed in prior studies on NdNiO 3 (101) ortho films and RENiO 3 single crystals. Experimentally constrained theoretical double-cluster calculations confirm the presence of an energetically stable spin-disproportionated state with Zhang-Rice singlet-like combinations of Ni and ligand moments

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Designing high-power, octave spanning entangled photon sources for quantum spectroscopy

Entangled photon spectroscopy is a nascent field that has important implications for measurement and imaging across chemical, biology, and materials fields. Entangled photon spectroscopy potentially offers improved spatial and temporal-frequency resolutions, increased cross sections for multiphoton and nonlinear measurements, and new abilities in inducing or measuring quantum correlations. A critical step in enabling entangled photon spectroscopies is the creation of high-flux entangled sources that can use conventional detectors as well as provide redundancy for the losses in realistic samples. Here, we report a periodically poled, chirped, lithium tantalate platform that generates entangled photon pairs with ~10 -7 efficiency. For a near watt level diode laser, this results in a near μW-level flux. The single photon per mode limit that is necessary to maintain non-classical photon behavior is still satisfied by distributing this power over up to an octave-spanning bandwidth. The spectral–temporal photon correlations are observed via a Michelson-type interferometer that measures the broadband Hong–Ou–Mandel two-photon interference. A coherence time of 245 fs for a 10 nm bandwidth in the collinear case and a coherence time of 62 fs for a 125 nm bandwidth in the non-collinear case are measured using a CW pump laser and, essentially, collecting the full photon cone. We outline in detail the numerical methods used for designing and tailoring the entangled photons source, such as changing center wavelength or bandwidth, with the ultimate aim of increasing the availability of high-flux UV–Vis entangled photon sources in the optical spectroscopy community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗