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At least 1,603 records · Page 89

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DOE OSTI2024

All-Perovskite Multicomponent Nanocrystal Superlattices

Nanocrystal superlattices (NC SLs) have long been sought as promising metamaterials, with nanoscale-engineered properties arising from collective and synergistic effects among the constituent building blocks. Lead halide perovskite (LHP) NCs come across as outstanding candidates for SL design, as they demonstrate collective light emission, known as superfluorescence, in single- and multicomponent SLs. Thus far, LHP NCs have only been assembled in single-component SLs or coassembled with dielectric NC building blocks acting solely as spacers between luminescent NCs. Here, we report the formation of multicomponent LHP NC-only SLs, i.e., using only CsPbBr 3 NCs of different sizes as building blocks. The structural diversity of the obtained SLs encompasses the ABO 6 , ABO 3 , and NaCl structure types, all of which contain orientationally and positionally locked NCs. For the selected model system, the ABO 6 -type SL, we observed efficient NC coupling and Förster-like energy transfer from strongly confined 5.3 nm CsPbBr 3 NCs to weakly confined 17.6 nm CsPbBr 3 NCs, along with characteristic superfluorescence features at cryogenic temperatures. Spatiotemporal exciton dynamics measurements reveal that binary SLs exhibit enhanced exciton diffusivity compared to single-component NC assemblies across the entire temperature range (from 5 to 298 K). The observed coherent and incoherent NC coupling and controllable excitonic transport within the solid NC SLs hold promise for applications in quantum optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Results of the second Ice Shelf–Ocean Model Intercomparison Project (ISOMIP+)

Ocean-driven basal melting of Antarctic ice shelves plays an important role in the mass loss of the Antarctic Ice Sheet. Ice shelf cavity-resolving ocean models are a valuable tool for understanding ice shelf-ocean interactions and for simulating projections of ice shelf and ocean states under future climate. Designed to assess the current state of ice shelf–ocean modelling, the second Ice Shelf–Ocean Model Intercomparison Project, ISOMIP+, consists of 12 ocean model configurations submitted with a common, idealised experimental setup. Here, we focus on the experiments Ocean0–2 (Asay-Davis et al., 2016), which are ocean models with idealised, static ice shelf geometries, but where the ocean reaches a balance with prescribed far-field ocean conditions. Different thermal transfer coefficient values (ranging from 0.011 to 0.2) are used for each model in the melting parameterisation to achieve a common, tuned melt rate since the models cover a range of types of vertical coordinates, ice–ocean boundary layer treatments, and numerical schemes. These model differences lead to spread in the resultant ocean properties, circulation, boundary-layer structure and spatial distribution of melting. We also highlight similarities between models, such as a shared linear relationship across most models between melt rate and overturning and barotropic streamfunctions during the spin-up and spin-down, demonstrating a robust relationship between melt and circulation across models and forcing conditions. The ISOMIP+ results provide a systematic comparison of ice shelf cavity-capable ocean models. However, we also demonstrate the need for realistic ice shelf–ocean model intercomparison projects (some already underway) to assess model biases and inter-model variation against sparse observations. Further research is needed to understand the differences between models and further improve our modelled representations of the ice–ocean boundary layer and ice shelf cavity circulation.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

Modelling of thick composites using a layerwise laminate theory

The layerwise laminate theory of Reddy (1987) is used to develop a layerwise, two-dimensional, displacement-based, finite element model of laminated composite plates that assumes a piecewise continuous distribution of the tranverse strains through the laminate thickness. The resulting layerwise finite element model is capable of computing interlaminar stresses and other localized effects with the same level of accuracy as a conventional 3D finite element model. Although the total number of degrees of freedom are comparable in both models, the layerwise model maintains a 2D-type data structure that provides several advantages over a conventional 3D finite element model, e.g. simplified input data, ease of mesh alteration, and faster element stiffness matrix formulation. Two sample problems are provided to illustrate the accuracy of the present model in computing interlaminar stresses for laminates in bending and extension.

Robbins, D. H., Jr.↗

DOE OSTI2023

Non-unimodal and non-concave relationships in the network Macroscopic Fundamental Diagram caused by hierarchical streets

Unimodal, concave relationships between average network productivity and accumulation or density aggregated across spatially compact regions of urban networks—so called network Macroscopic Fundamental Diagrams (MFDs)—have recently been shown to exist on homogeneous street networks. When present, MFD relationships facilitate the modeling of traffic congestion at a regional level and have led to the development of various regional traffic control strategies. However, real street networks are not homogeneous—they generally have a hierarchical structure where some streets (e.g., arterials) promote higher mobility than others (e.g., local roads). Here, this paper examines how the presence of hierarchical roadway structures may potentially cause non-unimodal patterns in a network's MFD. These are observed using three types of tools: analytical models of simple network structures, simulations of various idealized roadway networks, and empirical data. The impacts of street hierarchy depend on how vehicles use different roadway types to move within the network; i.e., their routing strategy. The findings suggest that the presence of roadway hierarchies may lead to MFDs that have non-unimodal or non-concave patterns on the free-flow branch when vehicles route themselves according to user equilibrium principles, which is closest to what would be observed in realistic situations. Such patterns are contrary to what is traditionally assumed in most MFD-based modeling frameworks. However, the unimodal and concave MFD should be expected under system optimal routing conditions that maximize network productivity for a given traffic state.

42 ENGINEERING↗

NASA NTRS1994

The sensitivity of tropospheric chemistry to cloud interactions

Clouds, although only occupying a relatively small fraction of the troposphere volume, can have a substantial impact on the chemistry of the troposphere. In newly formed clouds, or in clouds with air rapidly flowing through, the chemistry is expected to be far more active than in aged clouds with stagnant air. Thus, frequent cycling of air through shortlived clouds, i.e. cumulus clouds, is likely to be a much more efficient media for altering the composition of the atmosphere than an extensive cloud cover i.e. frontal cloud systems. The impact of clouds is tested out in a 2-D channel model encircling the globe in a latitudinal belt from 30 to 60 deg N. The model contains a detailed gas phase chemistry. In addition physiochemical interactions between the gas and aqueous phases are included. For species as H2O2, CH2O, O3, and SO2, Henry's law equilibria are assumed, whereas HNO3 and H2SO4 are regarded as completed dissolved in the aqueous phase. Absorption of HO2 and OH is assumed to be mass-transport limited. The chemistry of the aqueous phase is characterized by rapid cycling of odd hydrogen, (H2O2, HO2, and OH). O2(-) (produced through dissociation of HO2) reacting with dissolved O3 is a major source of OH in the aqueous phase. This reaction can be a significant sink for O3 in the troposphere. In the interstitial cloud air, odd hydrogen is depleted, whereas NO(x) remains in the gas phase, thus reducing ozone production due to the reaction between NO and HO2. Our calculations give markedly lower ozone levels when cloud interactions are included. This may in part explain the overpredictions of ozone levels often experienced in models neglecting cloud chemical interactions. In the present study, the existence of clouds, cloud types, and their lifetimes are modeled as pseudo random variables. Such pseudo random sequences are in reality deterministic and may, given the same starting values, be reproduced. The effects of cloud interactions on the overall chemistry of the troposphere are discussed. In particular, tests are performed to determine the sensitivity of cloud frequencies and cloud types.

Jonson, Jan E.↗

NASA NTRS1990

Fanaroff-Riley I galaxies as the parent population of BL Lacertae objects. I - X-ray constraints

The hypothesis that BL Lacertae objects are a special subset of Fanaroff-Riley type I radio galaxies, namely, those dominated by beamed emission from a relativistic jet aligned with the line of sight, is examined by looking at the relative number densities. The calculation depends primarily on observed quantities, including the X-ray luminosity function of Fanaroff-Riley type I galaxies. The model predicts the X-ray luminosity function of BL Lacertae objects, the shape of the X-ray counts below currently observed fluxes, and the velocity of the X-ray emitting jet. With Fanaroff-Riley type I galaxies as the parent population the flat luminosity function, the observed X-ray number counts, and the partial redshift distribution of BL Lacertae objects can be explained.

Padovani, P.↗

NASA NTRS2000

Test Cases for Flutter of the Benchmark Models Rectangular Wings on the Pitch and Plunge Apparatus

The supercritical airfoil was chosen as a relatively modem airfoil for comparison. The BOO12 model was tested first. Three different types of flutter instability boundaries were encountered, a classical flutter boundary, a transonic stall flutter boundary at angle of attack, and a plunge instability near M = 0.9 and for zero angle of attack. This test was made in air and was Transonic Dynamics Tunnel (TDT) Test 468. The BSCW model (for Benchmark SuperCritical Wing) was tested next as TDT Test 470. It was tested using both with air and a heavy gas, R-12, as a test medium. The effect of a transition strip on flutter was evaluated in air. The B64AOlO model was subsequently tested as TDT Test 493. Some further analysis of the experimental data for the BOO12 wing is presented. Transonic calculations using the parameters for the BOO12 wing in a two-dimensional typical section flutter analysis are given. These data are supplemented with data from the Benchmark Active Controls Technology model (BACT) given and in the next chapter of this document. The BACT model was of the same planform and airfoil as the BOO12 model, but with spoilers and a trailing edge control. It was tested in the heavy gas R-12, and was instrumented mostly at the 60 per cent span. The flutter data obtained on PAPA and the static aerodynamic test cases from BACT serve as additional data for the BOO12 model. All three types of flutter are included in the BACT Test Cases. In this report several test cases are selected to illustrate trends for a variety of different conditions with emphasis on transonic flutter. Cases are selected for classical and stall flutter for the BSCW model, for classical and plunge for the B64AOlO model, and for classical flutter for the BOO12 model. Test Cases are also presented for BSCW for static angles of attack. Only the mean pressures and the real and imaginary parts of the first harmonic of the pressures are included in the data for the test cases, but digitized time histories have been archived. The data for the test cases are available as separate electronic files. An overview of the model and tests is given, the standard formulary for these data is listed, and some sample results are presented.

Robert M Bennett↗

DOE OSTI2023

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Over the past decade, there has been a growth of interest in polaritonic chemistry, where the formation of hybrid light–matter states (polaritons) can alter the course of photochemical reactions. These hybrid states are created by strong coupling between molecules and photons in resonant optical cavities and can even occur in the absence of light when the molecule is strongly coupled with the electromagnetic fluctuations of the vacuum field. Here, we present a first-principles model to simulate nonadiabatic dynamics of such polaritonic states inside optical cavities by leveraging graphical processing units (GPUs). Our first implementation of this model is specialized for a single molecule coupled to a single-photon mode confined inside the optical cavity but with any number of excited states computed using complete active space configuration interaction (CASCI) and a Jaynes–Cummings-type Hamiltonian. Using this model, we have simulated the excited-state dynamics of a single salicylideneaniline (SA) molecule strongly coupled to a cavity photon with the ab initio multiple spawning (AIMS) method. We demonstrate how the branching ratios of the photodeactivation pathways for this molecule can be manipulated by coupling to the cavity. We also show how one can stop the photoreaction from happening inside of an optical cavity. Finally, we also investigate cavity-based control of the ordering of two excited states (one optically bright and the other optically dark) inside a cavity for a set of molecules, where the dark and bright states are close in energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2010

Simulations of the Aerosol Index and the Absorption Aerosol Optical Depth and Comparisons with OMI Retrievals During ARCTAS-2008 Campaign

We have computed the Aerosol Index (AI) at 354 nm, useful for observing the presence of absorbing aerosols in the atmosphere, from aerosol simulations conducted with the Goddard Chemistry, Aerosol, Radiation, and Transport (GOCART) module running online the GEOS-5 Atmospheric GCM. The model simulates five aerosol types: dust, sea salt, black carbon, organic carbon and sulfate aerosol and can be run in replay or data assimilation modes. In the assimilation mode, information's provided by the space-based MODIS and MISR sensors constrains the model aerosol state. Aerosol optical properties are then derived from the simulated mass concentration and the Al is determined at the OMI footprint using the radiative transfer code VLIDORT. In parallel, model derived Absorption Aerosol Optical Depth (AAOD) is compared with OMI retrievals. We have focused our study during ARCTAS (June - July 2008), a period with a good sampling of dust and biomass burning events. Our ultimate goal is to use OMI measurements as independent validation for our MODIS/MISR assimilation. Towards this goal we document the limitation of OMI aerosol absorption measurements on a global scale, in particular sensitivity to aerosol vertical profile and cloud contamination effects, deriving the appropriate averaging kernels. More specifically, model simulated (full) column integrated AAOD is compared with model derived Al, this way identifying those regions and conditions under which OMI cannot detect absorbing aerosols. Making use of ATrain cloud measurements from MODIS, C1oudSat and CALIPSO we also investigate the global impact on clouds on OMI derived Al, and the extent to which GEOS-5 clouds can offer a first order representation of these effects.

Source record↗

DOE OSTI2022

Multi-modal Energy-optimal Trip Scheduling in Real-time (METS-R) for Transportation Hubs (Final Report)

This report summarizes the work performed under the award number EE0008524. The project develops the Multi-modal Energy-optimal Trip Scheduling in Real-time (METS-R) platform as the next-generation transportation solution based on autonomous electric vehicles (AEV) serving passenger trips from and to urban transportation hubs, to substantially reduce transportation energy consumption. Extensive data collection and analyses were first conducted to understand the demand patterns and energy consumption of hub-based on-road trips. Then, a data-driven framework that consists of an analytical module and a simulation module was proposed. For the analytical module, five planning + operation tools were developed to support the planning and energy-efficient operations of urban AEV services: the charging station planning that robotically allocates charging supplies based on the stationary charging demand distribution; the transit planning and demand adaptive scheduling model that efficiently generates\ candidate transit routes from hubs to other places and dynamically adjusts the transit time table to fit the current demand; the online energy-efficient routing that learns the energy-optimal paths from observations of link-level energy consumption in real-time; the hub-based ridesharing that matches trip requests together with account for the uncertainty of future trip demand and vehicle supply; and finally, the integrated demand prediction and anomaly detection pipeline that leverages the flight/train time table and support other planning/operation tools. To demonstrate the performance of these tools, a scalable high-performance agent-based simulator was built. We divided the urban space into multiple service zones where each zone was considered as an agent for passenger generation and vehicle charging. Two types of AEV agents were coded to model two types of mobility services: AEV taxi and AEV transit. For the AEV taxi, the team implemented the functions of pickup/drop-off passengers, energy-efficient routing, ridesharing, fleet rebalancing, and recharging. For the AEV bus, the team implemented the functions of demand-adaptive route scheduling, passenger boarding, and recharging. A high-performance computing framework was introduced to receive various profiling information (such as link energy updates, vehicle speed) from the simulator instances and communicate the operational commands back to the instances. The numerical experiments show that each of the proposed operational algorithms can reduce energy consumption and improve system efficiency. Furthermore, there exists the need to collectively consider multiple planning + operational strategies as multiple strategies can influence each other in terms of performance impacts. Recommendations for future work related to AEV planning and simulation are discussed.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction

Deep learning models have proven to be a powerful tool for the prediction of molecular properties for applications including drug design and the development of energy storage materials. However, in order to learn accurate and robust structure–property mappings, these models require large amounts of data which can be a challenge to collect given the time and resource-intensive nature of experimental material characterization efforts. Additionally, such models fail to generalize to new types of molecular structures that were not included in the model training data. The acceleration of material development through uncertainty-guided experimental design has the promise to significantly reduce the data requirements and enable faster generalization to new types of materials. To evaluate the potential of such approaches for electrolyte design applications, we perform comprehensive evaluation of existing uncertainty quantification methods on the prediction of two relevant molecular properties - aqueous solubility and redox potential. We develop novel evaluation methods to probe the utility of the uncertainty estimates for both in-domain and out-of-domain data sets. Finally, we leverage selected uncertainty estimation methods for active learning to evaluate their capacity to support experimental design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1977

Ionization fronts as phase transitions

Model weak D-type ionization fronts have been constructed which include the effects of magnetic pressure and H I coolants. Ly-alpha cooling is found to suppress the high-temperature peak of 15,000 to 20,000 K found in earlier models. Ionization fronts are found to be closely related to phase transitions.

Hill, J. K.↗

NASA NTRS1992

Intercomparison of eddy correlation carbon dioxide sensors during FIFE 1989

An intercomparison was made of the infrared gas analyzers used in the First ISLSCP Field Experiment (FIFE) 1989 to measure surface fluxes of carbon dioxide immediately following intensive field campaign 5. Fluxes of CO2 agreed to within 15 percent when all instruments are compared; when models of the same type of analyzer were compared, the agreement was within 5 percent. The stability of the calibration coefficients is examined, and it is shown that frequent calibration of the gas analyzers is required. Differences in the physical design of the analyzer models discussed here, such as sampling volume and sensitivity of the electronics to thermal drift, influence the precision of the flux estimates. Spectra and cospectra reveal the degree to which instrumental noise limits the complete sampling of all frequencies of eddies contributing to flux transport.

Moncrieff, J. B.↗

NASA NTRS1998

Intrinsic two-dimensional features as textons

We suggest that intrinsic two-dimensional (i2D) features, computationally defined as the outputs of nonlinear operators that model the activity of end-stopped neurons, play a role in preattentive texture discrimination. We first show that for discriminable textures with identical power spectra the predictions of traditional models depend on the type of nonlinearity and fail for energy measures. We then argue that the concept of intrinsic dimensionality, and the existence of end-stopped neurons, can help us to understand the role of the nonlinearities. Furthermore, we show examples in which models without strong i2D selectivity fail to predict the correct ranking order of perceptual segregation. Our arguments regarding the importance of i2D features resemble the arguments of Julesz and co-workers regarding textons such as terminators and crossings. However, we provide a computational framework that identifies textons with the outputs of nonlinear operators that are selective to i2D features.

Discrimination (Psychology)/physiology↗

NASA NTRS2010

Atmospheric Turbulence Modeling for Aero Vehicles: Fractional Order Fits

Atmospheric turbulence models are necessary for the design of both inlet/engine and flight controls, as well as for studying coupling between the propulsion and the vehicle structural dynamics for supersonic vehicles. Models based on the Kolmogorov spectrum have been previously utilized to model atmospheric turbulence. In this paper, a more accurate model is developed in its representative fractional order form, typical of atmospheric disturbances. This is accomplished by first scaling the Kolmogorov spectral to convert them into finite energy von Karman forms and then by deriving an explicit fractional circuit-filter type analog for this model. This circuit model is utilized to develop a generalized formulation in frequency domain to approximate the fractional order with the products of first order transfer functions, which enables accurate time domain simulations. The objective of this work is as follows. Given the parameters describing the conditions of atmospheric disturbances, and utilizing the derived formulations, directly compute the transfer function poles and zeros describing these disturbances for acoustic velocity, temperature, pressure, and density. Time domain simulations of representative atmospheric turbulence can then be developed by utilizing these computed transfer functions together with the disturbance frequencies of interest.

Kopasakis, George↗

NASA NTRS2015

Atmospheric Turbulence Modeling for Aero Vehicles: Fractional Order Fits

Atmospheric Turbulence Modeling↗

NASA NTRS1991

An examination of astrophysical habitats for targeted SETI

Planetary atmospheric radiative transfer models have recently given valuable insights into the definition of the solar system's ecoshell. In addition, however, results have indicated that constraints on solar evolution also need to be addressed, with even minor solar variations, (mass loss, for example), having important consequences from an exobiological standpoint. Following the definition of the solar system's ecoshell evolution, the ecoshells around different stellar spectral types can then be modeled. In this study the astrophysical constraints on the definition of ecoshells and possible exobiological habitats includes: (1) the investigation of the evolution of the solar system's ecoshell under different initial solar/stellar model conditions as indicated by both solar abundance considerations as well as planetary evidence; (2) an outline of considerations necessary to define the ecoshells around the most abundant spectral-type stars, the K and M stars looking at the effects on exobiological habitats of planetary rotational tidal locking effects, and stellar flare/chromospheric-activity cycles, among other effects; (3) a preliminary examination of the factors defining the expected ecoshells around binary stars determining the of regular stellar eclipses, and the expected shortening of the semi-major axis. These results can then be applied to the targeted microwave search for extraterrestrial intelligent signals by constraining the ecoshell space in the solar neighborhood.

Doyle, Laurance R.↗

NASA NTRS2000

Shape-dependent control of cell growth, differentiation, and apoptosis: switching between attractors in cell regulatory networks

Development of characteristic tissue patterns requires that individual cells be switched locally between different phenotypes or "fates;" while one cell may proliferate, its neighbors may differentiate or die. Recent studies have revealed that local switching between these different gene programs is controlled through interplay between soluble growth factors, insoluble extracellular matrix molecules, and mechanical forces which produce cell shape distortion. Although the precise molecular basis remains unknown, shape-dependent control of cell growth and function appears to be mediated by tension-dependent changes in the actin cytoskeleton. However, the question remains: how can a generalized physical stimulus, such as cell distortion, activate the same set of genes and signaling proteins that are triggered by molecules which bind to specific cell surface receptors. In this article, we use computer simulations based on dynamic Boolean networks to show that the different cell fates that a particular cell can exhibit may represent a preprogrammed set of common end programs or "attractors" which self-organize within the cell's regulatory networks. In this type of dynamic network model of information processing, generalized stimuli (e.g., mechanical forces) and specific molecular cues elicit signals which follow different trajectories, but eventually converge onto one of a small set of common end programs (growth, quiescence, differentiation, apoptosis, etc.). In other words, if cells use this type of information processing system, then control of cell function would involve selection of preexisting (latent) behavioral modes of the cell, rather than instruction by specific binding molecules. Importantly, the results of the computer simulation closely mimic experimental data obtained with living endothelial cells. The major implication of this finding is that current methods used for analysis of cell function that rely on characterization of linear signaling pathways or clusters of genes with common activity profiles may overlook the most critical features of cellular information processing which normally determine how signal specificity is established and maintained in living cells. Copyright 2000 Academic Press.

Review↗