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At least 1,711 records · Page 95

All sources NASA NTRS DOE OSTI

DOE OSTI2015

Controlled Shape Memory Behavior of a Smectic Main-Chain Liquid Crystalline Elastomer

Here, we describe how a smectic main-chain liquid crystalline elastomer (LCE), with controlled shape memory behavior, is synthesized by polymerizing a biphenyl-based epoxy monomer with an aliphatic carboxylic acid curing agent. Microstructures of the LCEs, including their liquid crystallinity and cross-linking density, are modified by adjusting the stoichiometric ratio of the reactants to tailor the thermomechanical properties and shape memory behavior of the material. Thermal and liquid crystalline properties of the LCEs, characterized using differential scanning calorimetry and dynamic mechanical analysis, and structural analysis, performed using small-angle and wide-angle X-ray scattering, show that liquid crystallinity, cross-linking density, and network rigidity are strongly affected by the stoichiometry of the curing reaction. With appropriate structural modifications it is possible to tune the thermal, dynamic mechanical, and thermomechanical properties as well as the shape memory and thermal degradation behavior of LCEs.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Twisting phonons in complex crystals with quasi-one-dimensional substructures [Twisting Phonons in Higher Manganese Silicides with a Complex Nowotny Chimney Ladder Structure]

A variety of crystals contain quasi-one-dimensional substructures, which yield distinctive electronic, spintronic, optical and thermoelectric properties. There is a lack of understanding of the lattice dynamics that influences the properties of such complex crystals. Here we employ inelastic neutron scatting measurements and density functional theory calculations to show that numerous low-energy optical vibrational modes exist in higher manganese silicides, an example of such crystals. These optical modes, including unusually low-frequency twisting motions of the Si ladders inside the Mn chimneys, provide a large phase space for scattering acoustic phonons. A hybrid phonon and diffuson model is proposed to explain the low and anisotropic thermal conductivity of higher manganese silicides and to evaluate nanostructuring as an approach to further suppress the thermal conductivity and enhance the thermoelectric energy conversion efficiency. This discovery offers new insights into the structure-property relationships of a broad class of materials with quasi-one-dimensional substructures for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Planets Around Neutron Stars

The objective of this proposal was to continue investigations of neutron star planetary systems in an effort to describe and understand their origin, orbital dynamics, basic physical properties and their relationship to planets around normal stars. This research represents an important element of the process of constraining the physics of planet formation around various types of stars. The research goals of this project included long-term timing measurements of the planets pulsar, PSR B1257+12, to search for more planets around it and to study the dynamics of the whole system, and sensitive searches for millisecond pulsars to detect further examples of old, rapidly spinning neutron stars with planetary systems. The instrumentation used in our project included the 305-m Arecibo antenna with the Penn State Pulsar Machine (PSPM), the 100-m Green Bank Telescope with the Berkeley- Caltech Pulsar Machine (BCPM), and the 100-m Effelsberg and 64-m Parkes telescopes equipped with the observatory supplied backend hardware.

Wolszczan, Alexander↗

NASA NTRS2012

A l% and 1cm Perspective Leads to a Novel CDOM Absorption Algorithm

A next-generation in-water profiler designed to measure the apparent optical properties of seawater was developed and validated across a wide dynamic range of water properties. This new Compact-Optical Profiling System (C-OPS) design uses a novel, kite-shaped, free-falling backplane with adjustable buoyancy and is based on 19 state-of-the-art microradiometers, spanning 320-780 nm. Data collected as part of the field commissioning were of a previously unachievable quality and showed that systematic uncertainties in the sampling protocols were discernible at the 1% optical and 1cm depth resolution levels. A sensitivity analysis as a function of three water types, established by the peak in the remote sensing reflectance spectra, revealed which water types and spectral domains were the most indicative of data acquisition uncertainties. The unprecedented vertical resolution of C-OPS measurements provided near-surface data products at the spectral endpoints with a quality level that has not been obtainable. The improved data allowed development of an algorithm for predicting the spectral absorption due to chromophoric dissolved organic matter (CDOM) using ratios of diffuse attenuation coefficients with over 99% of the variance in the data explained.

Morrow, J. H.↗

DOE OSTI2021

Single Atom Catalysts: A Review of Characterization Methods

Abstract Single atom catalysts (SACs) harbor a potential to exceed nanoparticle catalysts in terms of activity, stability and selectivity in a growing number of chemical reactions. Although their investigation is attracting significant attention, important fundamental questions focusing on key physicochemical properties of SACs (e. g., structure – property relationships, structural dynamics, reaction‐driven restructuring) remain unanswered. A main challenge for research in the field is how to reliably characterize the environments of single atoms in the presence of complicating factors such as low weight loadings, strong metal‐support interactions, and atomic and multiscale heterogeneity of bonding in the single atom sites. This review addresses this challenge – identifying catalytically relevant features of physicochemical properties of single atoms (charge state, electronic structure, atomic configuration, bonding interactions with a support) and surveying advanced tools/methods for characterizing them. The review places a strong emphasis on multimodal methods exploiting X‐ray absorption, emission and photoelectron spectroscopies, and provides several examples from the authors’ research that demonstrate their use as powerful tools for SAC characterization.

Kottwitz, Matthew↗

NASA NTRS2019

Cluster Analysis of Spectroscopic Line Profiles and EUV Emission in RMHD Simulations and Observations of the Solar Atmosphere

Spatially-resolved observations from the IRIS, SDO/AIA, and other space mission and ground-based telescopes, coupled with realistic 3D RMHD simulations, are a powerful tool for analysis of processes in the solar atmosphere. To better understand the dynamical and thermodynamic properties in the simulation data and their connection to observations, it is essential to determine similarities in the behaviors of the synthesized and observed emission. However, the complexity of observational data and physical processes makes comparison of observations and modeling results difficult. In this work, we show the initial results of application of K-Means clustering (unsupervised machine learning) algorithm to two different problems: 1) recognition of the typical spectroscopic line profiles observed by IRIS during solar flares and their typical dynamic behavior; 2) recognition of shocks and heating events in synthetic AIA emission data obtained from StellarBox quiet-Sun simulations. The average silhouette width technique for the KMeans algorithm is utilized in different ways to obtain optimal numbers of clusters. We discuss application of the emission clustering to visualizations of the computational volume, understanding its evolutionary trends and behavior patterns, and inversion (reconstruction) of physical properties of the solar atmosphere from synthesizes emission data.

Sadykov, Viacheslav↗

DOE OSTI2025

Influence of Water, Vacuum, and Temperature on Surface Conditions of a Zeolite‐based Molecular Sieve

Molecular sieves such as zeolite-based materials are ubiquitous in industrial separation processes. However, there is a significant gap in understanding the surface properties and adsorption mechanisms for commercial zeolites, as most research focuses on pure zeolite powders rather than industrially relevant forms. Here, this work addresses this gap in understanding by employing advanced characterization techniques, including positron annihilation spectroscopy, X-ray diffraction, scanning electron microscopy, X-ray fluorescence spectroscopy, X-ray photoelectron spectroscopy, liquid nitrogen sorption, and Fourier-transform infrared spectroscopy, to investigate the adsorption and desorption behavior of water in commercial zeolite 13X. Our research reveals insights into the pore-filling mechanisms, the impact of material binders on adsorption properties, and the dynamics of hydration and drying processes for zeolites. Monitoring changes on a minute scale allowed the distinction between fast and slow processes leading to sample drying. The identification of positronium bound to Na + ions indicated that water molecules remain in the vicinity of Na + ions after air-drying zeolite 13X. These findings highlight the importance of various environmental conditions in restoring zeolite properties to baseline after hydration, with significant implications for optimizing industrial processes. This work sets the direction for further research aimed at developing more efficient and robust separation techniques.

Beads Binder↗

DOE OSTI2023

Deep learning workflow for the inverse design of molecules with specific optoelectronic properties

The inverse design of novel molecules with a desirable optoelectronic property requires consideration of the vast chemical spaces associated with varying chemical composition and molecular size. First principles-based property predictions have become increasingly helpful for assisting the selection of promising candidate chemical species for subsequent experimental validation. However, a brute-force computational screening of the entire chemical space is decidedly impossible. To alleviate the computational burden and accelerate rational molecular design, we here present an iterative deep learning workflow that combines (i) the density-functional tight-binding method for dynamic generation of property training data, (ii) a graph convolutional neural network surrogate model for rapid and reliable predictions of chemical and physical properties, and (iii) a masked language model. As proof of principle, we employ our workflow in the iterative generation of novel molecules with a target energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Visualization of the evolution of charged droplet formation and jet transition in electrostatic atomization

A detailed experimental study on the evolution of charged droplet formation and jet transition from a capillary is reported. By means of high-speed microscopy, special attention has been paid to the dynamics of the liquid thread and satellite droplets in the dripping mode, and a method for calculating the surface charge on the satellite droplet is proposed. Jet transition behavior based on the electric Bond number has been visualized, droplet sizes and velocities are measured to obtain the ejection characteristic of the spray plume, and the charge and hydrodynamic relaxation are linked to give explanations for ejection dynamics with different properties. The results show that the relative length is very sensitive to the hydrodynamic relaxation time. The magnitude of the electric field strength dominates the behavior of coalescence and noncoalescence, with the charge relationship between the satellite droplet and the main droplet being clear for every noncoalescence movement. Ejection mode transitions mainly depend on the magnitude of the electric Bond number, and the meniscus dynamics is determined by the ratio of the charge relaxation time to the hydrodynamic relaxation time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1994

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Walch, Stephen P.↗

DOE OSTI2019

Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) Science Implementation Plan

Boreal regions have experienced warming faster than the rest of the Earth, and the arctic ice cover has declined at a rate faster than predicted by most climate models. Uncertainties in climate projections for this region are large, in part due to the lack of observational guidance to constrain the treatment of aerosol-cloud-precipitation linkages in climate models. To remedy this shortfall, field campaigns have been conducted to collect integrated, comprehensive measurements under specific atmospheric regimes. While considerable efforts have been devoted to subtropical marine boundary-layer clouds, as well as to clouds in the stable arctic environment, very few targeted observations exist of convective boundary-layer clouds that form over open water when cold airmasses are advected off ice-covered regions or boreal continents. There is an urgent need to shed light on the dynamics and microphysical properties of clouds and precipitation in the high-latitude marine boundary layer during cold-air outbreaks. Despite the common occurrence of linear and cellular cloud patterns that typify cold-air outbreaks, little is known about the properties of these clouds; how they vary with surface, environmental, and aerosol conditions; the role of cold-air outbreaks in the global atmospheric and ocean circulation; and the accuracy of the treatment of this atmospheric regime in climate models. Thus, we proposed to conduct the Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE), to focus on marine boundary-layer clouds during cold-air outbreaks. COMBLE will deploy the first ARM Mobile Facility (AMF1) and an AMF “satellite” station in the far North Atlantic in January–May 2020. COMBLE will take advantage of the synergy with several coincident campaigns, notably MOSAIC, which will characterize the source airmasses of cold-air outbreaks over the arctic ice, and (AC) 3 , which will operate several aircraft between northern Scandinavia and the MOSAIC deployment to document evolution of these airmasses. COMBLE and its sister campaigns will compose a four-member array of supersites between northern Scandinavia and the Arctic, each with profiling and in situ cloud, precipitation, radiation, and aerosol measurements. COMBLE will be guided by six science themes. The first five deal with boundary-layer convection in cold-air outbreaks: (1) the fetch-dependent mesoscale organization of clouds and precipitation, including linear and cellular convection; (2) surface heat and momentum fluxes and vertical profiles of temperature, humidity, wind, and turbulence; (3) vertical structure of clouds and precipitation; (4) the sources and sinks of aerosol, including ice-nucleating particles, and the role of cloud-active aerosol on cloud processes and radiative fluxes; and (5) the influence of these four themes on polar cyclogenesis and polar low vertical structure. The overarching sixth theme is that COMBLE will provide integrated data sets of dynamical, thermodynamic, and cloud microphysical characteristics of marine boundary-layer convection in cold-air outbreaks, including cloud and aerosol properties, that will enable constraining high-resolution numerical simulations, developing process-level understanding, and, subsequently, evaluating and improving representations of shallow convection in weather and climate models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1954

A Transonic Wind-Tunnel Investigation of the Longitudinal Aerodynamic Characteristics of a Model of the Lockheed XF-104 Airplane

The transonic longitudinal aerodynamic characteristics of a 0.0858-scale model of the Lockheed XF-104 airplane have been obtained from tests at the Langley 16-foot transonic tunnel. The results of the investigation provide some general information applicable to the transonic properties of thin, low-aspect-ratio, unswept wing configurations utilizing a high horizontal tail . The model employs a horizontal tail mounted at the top of the vertical tail and a wing with an aspect ratio of 2.5, a taper ratio of 0.385, and 3.4-percent-thick airfoil sections. The lift, drag, and static longitudinal pitching moment were measured at Mach numbers from 0.80 t o 1.09 and angles of attack from -2.5 deg to 22.5 deg. Some of the dynamic longitudinal stability properties of the airplane have been predicted from the test results. In addition, some visual flow studies on the wing surfaces obtained at Mach numbers of 0.80 and 1.00 are included. Results of the investigation show that the transonic rise in drag coefficient at zero lift is about 0.030. At high angles of attack, the model becomes longitudinally unstable at Mach numbers from 0.80 t o 0.90, whereas a reduction in static stability is experienced when very high angles of attack are reached at Mach numbers above 0.90. Longitudinal dynamic stability calculations show that the longitudinal control is good at angles of attack below the unstable break in the static pitching-moment curves, but a typical corrective control applied after the occurrence of neutral stability has little effect in averting pitch-up.

Hieser, Gerald↗

DOE OSTI2016

Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3- b :2'3'- f ]thieno[3,2- b ]-thiophene Thin Films: The Importance of Hole Delocalization

Charge-transfer states in organic semiconductors play crucial roles in processes such as singlet fission and exciton dissociation at donor/acceptor interfaces. Recently, a time-resolved spectroscopy study of dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene (DNTT) thin films provided evidence for the formation of mixed Frenkel and charge-transfer excitons after the photoexcitation. In this study, we investigate optical properties and excitation dynamics of the DNTT thin films by combining ab initio calculations and a stochastic Schrödinger equation. Our theory predicts that the low-energy Frenkel exciton band consists of 8–47% CT character. The quantum dynamics simulations show coherent dynamics of Frenkel and CT states in 50 fs after the optical excitation. Lastly, we demonstrate the role of charge delocalization and localization in the mixing of CT states with Frenkel excitons as well as the role of their decoherence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

A variational method for the calculation of dynamic polarizabilities and two-photon transition moments - The dressed molecule approach

The solution of the time-dependent Schroedinger equation of the molecule + radiation field system is analyzed. A quantized radiation field is used. The relationship between the oscillatory wave function and the dressed state wave function is established, the oscillatory wave function being the solution if the radiation field is turned on at t = 0 and the dressed state being the stationary solution satisfying the boundary condition only if the field is present at t = negative infinity. In general, the oscillatory wave function can be expressed using a complete set of dressed states. However, in the presence of a nonresonant radiation field, the system is well represented by a single dressed state. Molecular properties such as dynamic polarizabilities and two-photon transition moments can be deduced from the dressed state wave function instead of the oscillatory wave function as in previous methods. Because of its stationary character, the dressed state is more amenable to approximate calculations. A CI method is developed for this purpose. The CI matrix is simple in form and can be readily constructed using existing computer codes. The present method can also be adapted to calculate other optical properties.

Huo, W. M.↗

DOE OSTI2022

Measured proton electromagnetic structure deviates from theoretical predictions

The visible world is founded on the proton, the only composite building block of matter that is stable in nature. Consequently, understanding the formation of matter relies on explaining the dynamics and the properties of the proton’s bound state. A fundamental property of the proton involves the response of the system to an external electromagnetic field. It is characterized by the electromagnetic polarizabilities that describe how easily the charge and magnetization distributions inside the system are distorted by the electromagnetic field. Moreover, the generalized polarizabilities map out the resulting deformation of the densities in a proton subject to an electromagnetic field. They disclose essential information about the underlying system dynamics and provide a key for decoding the proton structure in terms of the theory of the strong interaction that binds its elementary quark and gluon constituents. Of particular interest is a puzzle in the electric generalized polarizability of the proton that remains unresolved for two decades. Here we report measurements of the proton’s electromagnetic generalized polarizabilities at low four-momentum transfer squared. We show evidence of an anomaly to the behaviour of the proton’s electric generalized polarizability that contradicts the predictions of nuclear theory and derive its signature in the spatial distribution of the induced polarization in the proton. Here, the reported measurements suggest the presence of a new, not-yet-understood dynamical mechanism in the proton and present notable challenges to the nuclear theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Optimizing accuracy of determinations of CO₂ storage capacity and permanence, and designing more efficient storage operations: An example from the Rock Springs Uplift, Wyoming

At a potential injection site on the Rock Springs Uplift in southwest Wyoming, an investigation of confining layers was undertaken to develop and test methodology, identify key data requirements, assess previous injection scenarios relative to detailed confining layer properties, and integrate all findings in order to reduce the uncertainty of CO₂ storage permanence. The assurance of safe and permanent storage of CO₂ at a storage site involves a detailed evaluation of the confining layers. Four suites of field data were recognized as crucial for determining storage permanence relative to the confining layers; seismic, core and petrophysical data from a wellbore, formation fluid samples, and in-situ formation tests. Core and petrophysical data were used to create a vertical heterogenic property model that defined porosity, permeability, displacement pressure, geomechanical strengths, and diagenetic history. These analyses identified four primary confining layers and multiple redundant confining layers. In-situ formation tests were used to evaluate fracture gradients, regional stress fields, baseline microseismic data, step-rate injection tests, and formation perforation responses. Seismic attributes, correlated with the vertical heterogenic property models, were calculated and used to create a 3-D volume model over the entire site. The seismic data provided the vehicle to transform the vertical heterogenic property model into a horizontal heterogenic property model, which allowed for the evaluation of confining layers across the entire study site without risking additional wellbore perforations. Lastly, formation fluids were collected and analyzed for geochemical and isotopic compositions from stacked reservoir systems. These data further tested primary confining layers, by evaluating the evidence of mixing between target reservoirs (mixing would imply an existing breach of primary confining layers). All data were propagated into a dynamic, heterogenic geologic property model used to test various injection scenarios. These tests showed that the study site could retain 25MT of injected CO₂ over an injection lifespan of 50 years. Major findings indicate that active reservoir pressure management through reservoir fluid production (minimum of three production wells) greatly reduces the risk of breaching a confining layer. To address brine production, a well completion and engineering study was incorporated to reduce the risks of scaling and erosion during injection and production. These scenarios suggest that the dolostone within the Mississippian Madison Limestone is the site’s best injection/production target by two orders of magnitude, and that commercial well equipment would meet all performance requirements. This confirms that there are multiple confining layers in southwest Wyoming that are capable of retaining commercial volumes of CO₃, making Wyoming’s Paleozoic reservoirs ideal storage targets for low-risk injection and long-term storage. This study also indicates that column height retention calculations are reduced in a CO₂-brine system relative to a hydrocarbon-brine system, which is an observation that affects all potential CCS sites. Likewise, this study identified the impacts that downhole testing imparts on reservoir fluids, and the likelihood of introducing uncertainty in baseline site assumptions and later modeling.

25 ENERGY STORAGE↗

DOE OSTI2019

The path towards functional nanoparticle-DNA origami composites

Nanoparticles (NPs) hold tremendous promise for diverse applications infields such as imaging, sensing, nanorobotics, and for optical and electronic materials. These applications often require precisely controlled interactions between multiple NPs or between NPs and other components. Hence, the organization of NPs into composite materials has been an active area of research. DNA origami nanotechnology offers a promising path forward with unparalleled control over complex nanoscale geometry and functionalization, programmed dynamic and mechanical properties, stimulus response to local or externally applied triggers, and capability of assembly into higher-order 1D, 2D, or 3D materials. Furthermore, DNA origami self-assembly is rapid and scalable, overcoming limitations of top-down NP organization methods. In this review, we outline the challenges, recent advances, and opportunities for NP-DNA origami composites. We go into depth on aspects of DNA origami that enhance materials function, such as dynamic actuation, and we discuss practical aspects involved in making NP-DNA composites. Whereas the vast majority of research in NP-DNA origami composite synthesis focuses on gold NPs, these methods can be generalized to other DNA-coated NPs, and therefore more broadly establish a path towards functional NP-DNA origami composites. We envision this review will serve as a guide to materials science and engineering researchers to pursue new materials based on NP-DNA composites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2017

Experimental evidence of the Frenkel line in supercritical neon

Recent research suggests that the supercritical state consists of liquidlike and gaslike states where particle dynamics and key system properties are qualitatively different. We report experimental evidence of the structural crossover in supercritical neon at pressure and temperature conditions significantly exceeding the critical point values: 250 P c and 6.6 T c . The experimental results show a crossover of the medium-range order structure evidenced by the change of the structure factor with pressure. We also observe the crossover of the short-range order structure indicated by changes in the coordination number. The relative width of the crossover is fairly narrow and is smaller than 10–12% in pressure and temperature. Here, by comparing our experimental results with molecular dynamics simulations, we suggest that the observed crossover can be attributed to the Frenkel line and discuss the relationship between the structural crossover and qualitative changes of dynamical and thermodynamic properties of supercritical matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗