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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Water Dynamics in Nanoporous Silica: Ultrafast Vibrational Spectroscopy and Molecular Dynamics Simulations

Nanoporous silica materials are important in catalysis, energy, and materials applications in which water is an essential component. System performance is intimately connected to the water dynamics occurring in the confined environment. However, the dynamics and associated structures of water in nanoporous silica have proven challenging to measure and predict. Here, confined water dynamics are examined via the ultrafast infrared spectroscopy of selenocyanate (SeCN – ) dissolved in the hydrated ~2.4 nm silica mesopores of MCM41. Polarization selective pump–probe and two-dimensional infrared measurements on the CN stretching mode of SeCN – are used to probe the effect of confinement on orientational relaxation and spectral diffusion dynamics. Here, the dynamics of SeCN – provide information on the surrounding water hydrogen bond dynamics. The long CN stretch lifetime (~36 ps), relative to the water hydroxyl stretch (<2 ps), significantly extends the time scales that can be accessed. Complete orientational relaxation (C 2 (t), orientational correlation function) and spectral diffusion (C ω (t), frequency–frequency correlation function) dynamics are presented and compared to the simulated time correlation functions in a model silica pore of the same size. A slow decay component not present in the bulk liquid is observed in both experiments, indicating that the hydrogen bond dynamics are significantly altered by confinement. The simulations reveal a qualitative difference in the functional dependence of C 2 (t;d) and C ω (t;d) on d, the distance from the interface. The former becomes exponentially faster with distance while the latter makes an abrupt transition from slower to faster dynamics midway between the surface and pore center, d ≅ 6 Å.

14 SOLAR ENERGY↗
NASA NTRS2004

Parallel 3D Mortar Element Method for Adaptive Nonconforming Meshes

High order methods are frequently used in computational simulation for their high accuracy. An efficient way to avoid unnecessary computation in smooth regions of the solution is to use adaptive meshes which employ fine grids only in areas where they are needed. Nonconforming spectral elements allow the grid to be flexibly adjusted to satisfy the computational accuracy requirements. The method is suitable for computational simulations of unsteady problems with very disparate length scales or unsteady moving features, such as heat transfer, fluid dynamics or flame combustion. In this work, we select the Mark Element Method (MEM) to handle the non-conforming interfaces between elements. A new technique is introduced to efficiently implement MEM in 3-D nonconforming meshes. By introducing an "intermediate mortar", the proposed method decomposes the projection between 3-D elements and mortars into two steps. In each step, projection matrices derived in 2-D are used. The two-step method avoids explicitly forming/deriving large projection matrices for 3-D meshes, and also helps to simplify the implementation. This new technique can be used for both h- and p-type adaptation. This method is applied to an unsteady 3-D moving heat source problem. With our new MEM implementation, mesh adaptation is able to efficiently refine the grid near the heat source and coarsen the grid once the heat source passes. The savings in computational work resulting from the dynamic mesh adaptation is demonstrated by the reduction of the the number of elements used and CPU time spent. MEM and mesh adaptation, respectively, bring irregularity and dynamics to the computer memory access pattern. Hence, they provide a good way to gauge the performance of computer systems when running scientific applications whose memory access patterns are irregular and unpredictable. We select a 3-D moving heat source problem as the Unstructured Adaptive (UA) grid benchmark, a new component of the NAS Parallel Benchmarks (NPB). In this paper, we present some interesting performance results of ow OpenMP parallel implementation on different architectures such as the SGI Origin2000, SGI Altix, and Cray MTA-2.

Feng, Huiyu↗
DOE OSTI2020

Simulating the Multi-epoch Direct Detection Technique to Isolate the Thermal Emission of the Non-transiting Hot Jupiter HD187123b

We report the 6.5σ detection of water from the hot Jupiter HD187123b with a Keplerian orbital velocity K {sub p} of 53 ± 13 km s{sup −1}. This high-confidence detection is made using a multi-epoch, high-resolution, cross-correlation technique, and corresponds to a planetary mass of 1.4{sub −0.3}{sup +0.5} M {sub J} and an orbital inclination of 21° ± 5°. The technique works by treating the planet/star system as a spectroscopic binary and obtaining high signal-to-noise, high-resolution observations at multiple points across the planet’s orbit to constrain the system’s binary dynamical motion. All together, seven epochs of Keck/NIRSPEC L-band observations were obtained, with five before the instrument upgrade and two after. Using high-resolution SCARLET planetary and PHOENIX stellar spectral models, we were able to drastically increase the confidence of the detection by running simulations that could reproduce, and thus remove, the nonrandom structured noise in the final likelihood space well. The ability to predict multi-epoch results will be extremely useful for furthering the technique. Here, we use these simulations to compare three different approaches to combining the cross correlations of high-resolution spectra and find that the Zucker log(L) approach is least affected by unwanted planet/star correlation for our HD187123 data set. Furthermore, we find that the same total signal-to-noise ratio (S/N) spread across an orbit in many, lower S/N epochs rather than fewer, higher S/N epochs could provide a more efficient detection. This work provides a necessary validation of multi-epoch simulations, which can be used to guide future observations and will be key to studying the atmospheres of farther separated, non-transiting exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Spectral methods in the presence of discontinuities

Spectral methods provide an elegant and efficient way of numerically solving differential equations of all kinds. For smooth problems, truncation error for spectral methods vanishes exponentially in the infinity norm and L 2 -norm. However, for non-smooth problems, convergence is significantly worse—the L 2 -norm of the error for a discontinuous problem will converge at a sub-linear rate and the infinity norm will not converge at all. We explore and improve upon a post-processing technique—optimally convergent mollifiers—to recover exponential convergence from a poorly-converging spectral reconstruction of non-smooth data. Furthermore this is an important first step towards using these techniques for simulations of realistic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D

The coupled GENRAY‐CQL3D code has been used to do systematic ray‐tracing and Fokker‐Planck analysis for EAST Lower Hybrid wave Current Drive (LHCD) experiments. Despite being in the weak absorption regime, the experimental level of LH current drive is successfully simulated, by taking into account the variations in the parallel wavenumber due to the toroidal effect. The effect of radial transport of the fast LH electrons in EAST has also been studied, which shows that a modest amount of radial transport diffusion can redistribute the fast LH current significantly. Taking advantage of the new capability in GENRAY, the actual Scrape Off Layer (SOL) model with magnetic field, density, temperature, and geometry is included in the simulation for both the lower and the higher density cases, so that the collisional losses of Lower Hybrid Wave (LHW) power in the SOL has been accounted for, which together with fast electron losses can reproduce the LHCD experimental observations in different discharges of EAST. We have also analyzed EAST discharges where there is a significant ohmic contribution to the total current, and good agreement with experiment in terms of total current has been obtained. Also, the full‐wave code TORLH has been used for the simulation of the LH physics in the EAST, including full‐wave effects such as diffraction and focusing which may also play an important role in bridging the spectral gap. The comparisons between the GENRAY and the TORLH codes are done for both the Maxwellian and the quasi‐linear electron Landau damping cases. These simulations represent an important addition to the validation studies of the GENRAY‐CQL3D and TORLH models being used in weak absorption scenarios of tokamaks with large aspect ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2011

Titan's Aerosol and Condensation Cloud Properties in the Far-IR Between 2005 and 2010

Analyses of far-IR spectra between 20 and 560 cm(exp -1) (500 to 18 micron) recorded by the Cassini Composite Infrared Spectrometer (CIRS) yield the spectral dependence and the vertical distribution of Titan's photochemical aerosol and ice clouds. Titan's aerosol appears to be well mixed between the surface and an altitude of 300 km, with a spectral shape that does not change with latitude or time. The aerosol exhibits an extremely broad emission feature with a spectral peak at 140 cm(exp -1) (71 micron), which is not evident in laboratory simulated Titan aerosols (tholin). This low- energy aerosol emission feature may arise from low-energy molecules such as polycyclic aromatic hydrocarbons and/or nitrogenated aromatics. Unlike the vertically well-mixed aerosol, Titan's condensate clouds are located in highly restricted altitudes in the lower stratosphere, ranging between 60 and 100 km at low and moderate latitudes, to between 150 and 165 km at high northern latitudes during northern winter. Such clouds are located at altitudes where nitrile vapors are expected to condense and appear to be dominated by HCN and HC3N, which are the two most abundant nitriles in Titan's atmosphere. Associated with this ice cloud is a broad emission feature that spectrally peaks near 160 cm(exp -1) (62.5 micron). This ice composite appears to chemically change with altitude and latitude, probably as a result of differences in vapor abundance and condensation temperature, and the ice cloud appears to be global in extent. Both CIRS and the Huygens Descent Imager and Spectral Radiometer (DISR) show evidence of cloud layering in Titan's lower stratosphere. The 15 km difference in cloud altitude indicated by the two instruments suggests a difference in ice composition. CIRS also indicates a second ice cloud that exists at isolated latitudes and is consistent with hydrocarbon condensation above the tropopause. This cloud exhibits an emission feature that spectrally peaks near 80 cm(exp -1) (125 micron), possibly due to C2H6 ice or dominated by an ethane-acetylene composite ice, given that CzH6 then C2H2 are the two most abundant hydrocarbons next to methane in Titan's atmosphere.

Anderson, Carrie↗
NASA NTRS1991

Integration of airborne Thematic Mapper Simulator (TMS) data and digitized aerial photography via an ISH transformation

A simple method for enhancing the spatial and spectral resolution of disparate data sets is presented. Two data sets, digitized aerial photography at a nominal spatial resolution 3,7 meters and TMS digital data at 24.6 meters, were coregistered through a bilinear interpolation to solve the problem of blocky pixel groups resulting from rectification expansion. The two data sets were then subjected to intensity-saturation-hue (ISH) transformations in order to 'blend' the high-spatial-resolution (3.7 m) digitized RC-10 photography with the high spectral (12-bands) and lower spatial (24.6 m) resolution TMS digital data. The resultant merged products make it possible to perform large-scale mapping, ease photointerpretation, and can be derived for any of the 12 available TMS spectral bands.

Ambrosia, Vincent G.↗
NASA NTRS1991

64-state TCM for spectrally efficient space communications

Rate 2/3 8-PSK codes of 4, 8, 16, and 64 states were tested by simulation. The codes used are those found in Ungerboeck's original search. The results found were in close agreement with those predicted by analytical means in current literature. The Ungerboeck codes of 8, 16, and 64 states show coding gains of 0.2, 0.3, and 0.86 dB, respectively, relative to the four state code. In general, worthwhile gains are obtained in increasing the number of states of the encoder up through 64.

Carden, Frank↗
DOE OSTI2017

A Method to Measure the Unbiased Decorrelation Timescale of the AGN Variable Signal from Structure Functions

A simple, model-independent method to quantify the stochastic variability of active galactic nuclei (AGNs) is the structure function (SF) analysis. If the SF for the timescales shorter than the decorrelation timescale τ is a single power law and for the longer ones becomes flat (i.e., white noise), then the auto-correlation function (ACF) of the signal can have the form of the power exponential (PE). We show that the signal decorrelation timescale can be measured directly from the SF as the timescale matching the amplitude 0.795 of the flat SF part (at long timescales), and only then is the measurement independent of the ACF PE power. Typically, the timescale has been measured at an arbitrarily fixed SF amplitude, but as we prove, this approach provides biased results, because the AGN SF/power spectral density slopes, and thus the ACF shape, are not constant and depend on either the AGN luminosity and/or the black hole mass. In particular, we show that using such a method for the simulated SFs that includes a combination of empirically known dependencies between the AGN luminosity L and both the SF amplitude and the PE power, and having no intrinsic τ–L dependence, produces a fake τ∝L{sup κ} relation with 0.3≲κ≲0.6, which otherwise is expected from theoretical works (κ≡0.5). Our method provides an alternative means for analyzing AGN variability to the standard SF fitting. The caveats, for both methods, are that the light curves must be sufficiently long (with a several year rest frame) and the ensemble SF assumes AGNs to have the same underlying variability process.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Remote infrared spectroscopy of the earth

The infrared reflexion-spectra of minerals and rocks are used for remote sensing of targets. The reflexion-spectra of silicate rocks vary quite significantly from mineral to mineral in the wave length region from 8 to 12 micrometers. The rock forming minerals like quartz, feldspar, mica and the clay minerals show very different spectral shapes and positions of their maximum of the spectral reflexion. The presence of a good atmospherical window in that spectral region makes the method of differential-reflexion measurement feasible, for remote sensing application. A tunable CO2-laser was used as transmitter for infrared radiation. Laboratory tests showed the feasibility of the method under different simulated environmental conditions. Because of the very narrow bandwidth of the laser-emission lines, reflexion-spectra with extremely high spectral resolution were obtained.

Steinmann, C. R.↗
NASA NTRS2011

Numerical Prediction of Radiation Measurements Taken in the X2 Facility for Mars and Titan Gas Mixtures

Thermochemical relaxation behind a normal shock in Mars and Titan gas mixtures is simulated using a CFD solver, DPLR, for a hemisphere of 1 m radius; the thermochemical relaxation along the stagnation streamline is considered equivalent to the flow behind a normal shock. Flow simulations are performed for a Titan gas mixture (98% N2, 2% CH4 by volume) for shock speeds of 5.7 and 7.6 km/s and pressures ranging from 20 to 1000 Pa, and a Mars gas mixture (96% CO2, and 4% N2 by volume) for a shock speed of 8.6 km/s and freestream pressure of 13 Pa. For each case, the temperatures and number densities of chemical species obtained from the CFD flow predictions are used as an input to a line-by-line radiation code, NEQAIR. The NEQAIR code is then used to compute the spatial distribution of volumetric radiance starting from the shock front to the point where thermochemical equilibrium is nominally established. Computations of volumetric spectral radiance assume Boltzmann distributions over radiatively linked electronic states of atoms and molecules. The results of these simulations are compared against experimental data acquired in the X2 facility at the University of Queensland, Australia. The experimental measurements were taken over a spectral range of 310-450 nm where the dominant contributor to radiation is the CN violet band system. In almost all cases, the present approach of computing the spatial variation of post-shock volumetric radiance by applying NEQAIR along a stagnation line computed using a high-fidelity flow solver with good spatial resolution of the relaxation zone is shown to replicate trends in measured relaxation of radiance for both Mars and Titan gas mixtures.

Palmer, Grant↗
DOE OSTI2012

Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane

We compute the hydrogen vibrational spectra for bulk ammonia borane (NH3BH3) using harmonic and anharmonic methodologies as well as quantifying dispersive effects to determine their influence on the resulting spectra. Even at 10K the accounting of anharmonic effects on the IINS signal are more significant than approximations introduced by sampling and interpolating a finite simulation cell to capture dispersion effects. We compare our computed anharmonic power spectrum with IINS spectral measurements and find excellent agreement. This work was supported by the US Department of Energy Basic Energy Sciences' Chemical Sciences, Geosciences and Biosciences Division. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

08 HYDROGEN↗
NASA NTRS2017

Space Weathering Experiments on Spacecraft Materials

A project to investigate space environment effects on specific materials with interest to remote sensing was initiated in 2016. The goal of the project is to better characterize changes in the optical properties of polymers found in multi-layered spacecraft insulation (MLI) induced by electron bombardment. Previous analysis shows that chemical bonds break and potentially reform when exposed to high energy electrons like those seen in orbit. These chemical changes have been shown to alter a material's optical reflectance, among other material properties. This paper presents the initial experimental results of MLI materials exposed to various fluences of high energy electrons, designed to simulate a portion of the geosynchronous Earth orbit (GEO) space environment. It is shown that the spectral reflectance of some of the tested materials changes as a function of electron dose. These results provide an experimental benchmark for analysis of aging effects on satellite systems which can be used to improve remote sensing and space situational awareness. They also provide preliminary analysis on those materials that are most likely to comprise the high area-to-mass ratio (HAMR) population of space debris in the geosynchronous orbit environment. Finally, the results presented in this paper serve as a proof of concept for simulated environmental aging of spacecraft polymers that should lead to more experiments using a larger subset of spacecraft materials.

Engelhart, D. P.↗
NASA NTRS2024

Large Interferometer For Exoplanets (LIFE) XIII. The value of Combining Thermal Emission and Reflected Light for the Characterization of Earth Twins

Context. Following the recommendations to NASA (in the Astro2020 Decadal survey) and ESA (through the Voyage2050 process), the search for life on exoplanets will be a priority in the next decades. Two concepts for direct imaging space missions are being developed for this purpose: the Habitable Worlds Observatory (HWO) and the Large Interferometer for Exoplanets (LIFE). These two concepts operate in different spectral regimes: HWO is focused on reflected light spectra in the ultraviolet, visible, and near-infrared (UV/VIS/NIR), while LIFE will operate in the mid-infrared (MIR) to capture the thermal emission of temperate exoplanets. Aims. In this study, we aim to assess the potential of HWO and LIFE to characterize a cloud-free Earth twin orbiting a Sun-like star at a distance of 10 pc, both as separate missions and in synergy with each other. We aim to quantify the increase in information that can be gathered by joint atmospheric retrievals on a habitable planet. Methods. We performed Bayesian retrievals on simulated data obtained by an HWO-like mission and a LIFE-like one separately, then jointly. We considered the baseline spectral resolutions currently assumed for these concepts and used two increasingly complex noise simulations, obtained using state-of-the-art noise simulators. Results. An HWO-like concept would allow one to strongly constrain H 2 O, O 2 , and O 3 in the atmosphere of a cloud-free Earth twin, while the atmospheric temperature profile is not well constrained (with an average uncertainty ≈100 K). LIFE-like observations would strongly constrain CO 2 , H 2 O, and O 3 and provide stronger constraints on the thermal atmospheric structure and surface temperature (down to ≈10 K uncertainty). For all the investigated scenarios, both missions would provide an upper limit on CH 4 . A joint retrieval on HWO and LIFE data would accurately define the atmospheric thermal profile and planetary parameters. It would decisively constrain CO 2 , H 2 O, O 2 , and O 3 and find weak constraints on CO and CH 4 . The significance of the detection is in all cases greater than or equal to the single-instrument retrievals. Conclusions. Both missions provide specific information that is relevant for the characterization of a terrestrial habitable exoplanet, but the scientific yield can be maximized by considering synergistic studies of UV/VIS/NIR+MIR observations. The use of HWO and LIFE together will provide stronger constraints on biosignatures and life indicators, with the potential to be transformative for the search for life in the Universe.

E Alei↗
DOE OSTI2018

Exposing Key Vibrational Contributions to Properties of Organic Molecular Solids with High Signal, Low Frequency Neutron Spectroscopy and Ab Initio Simulations

Stability and response of supramolecular forms is important to many areas in materials science, and contributions from vibrations can be crucial. In this study, we have collected the first spectra of organic molecular crystals and polymorphic cocrystals using the next-generation, high-signal VISION spectrometer in the far-infrared (FIR) and mid-infrared (MIR) range. Unambiguously different spectral signatures were found for carbamazepine and two polymorphs of the carbamazepine-saccharin cocrystal, including numerous modes undetectable with optical methods. For FIR-range frequencies, in addition to correct calculation of peak positions, accurate line-shape features were reproducible by simulation using ab initio vibrational calculations. Finally, high confidence spectral assignments and thermochemical information for this region are thus expected, and a benchmark for vibrational ab initio calculations is provided, creating a significant addition to methods used in investigation and design of organic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Kinematic Flexibility Analysis: Hydrogen Bonding Patterns Impart a Spatial Hierarchy of Protein Motion

Elastic network models (ENMs) and constraint-based, topological rigidity analysis are two distinct, coarse-grained approaches to study conformational flexibility of macromolecules. In the two decades since their introduction, both have contributed significantly to insights into protein molecular mechanisms and function. However, despite a shared purpose of these approaches, the topological nature of rigidity analysis, and thereby the absence of motion modes, has impeded a direct comparison. We present an alternative, kinematic approach to rigidity analysis, which circumvents these drawbacks. We introduce a novel protein hydrogen bond network spectral decomposition, which provides an orthonormal basis for collective motions modulated by noncovalent interactions, analogous to the eigenspectrum of normal modes. The zero modes decompose proteins into rigid clusters identical to those from topological rigidity, while nonzero modes rank protein motions by their hydrogen bond collective energy penalty. Our kinematic flexibility analysis bridges topological rigidity theory and ENM, enabling a detailed analysis of motion modes obtained from both approaches. Analysis of a large, structurally diverse data set revealed that collectivity of protein motions, reported by the Shannon entropy, is significantly reduced for rigidity theory compared to normal mode approaches. Strikingly, kinematic flexibility analysis suggests that the hydrogen bonding network encodes a protein-fold specific, spatial hierarchy of motions, which goes nearly undetected in ENM. This hierarchy reveals distinct motion regimes that rationalize experimental and simulated protein stiffness variations. Kinematic motion modes highly correlate with reported crystallographic B factors and molecular dynamics simulations of adenylate kinase. A formal expression for changes in free energy derived from the spectral decomposition indicates that motions across nearly 40% of modes obey enthalpy–entropy compensation. Taken together, our results suggest that hydrogen bond networks have evolved to modulate protein structure and dynamics, which can be efficiently probed by kinematic flexibility analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SPECTRAL EVOLUTION OF ANOMALOUS COSMIC RAYS AT VOYAGER 1 BEYOND THE TERMINATION SHOCK

When the Voyager 1 spacecraft crossed the termination shock (TS) on 2004 December 16, the energy spectra of anomalous cosmic rays (ACRs) could not have been produced by steady-state diffusive shock acceleration. However, over the next few years, in the declining phase of the solar cycle, the spectra began to evolve into the expected power-law profile. Observations at the shock led to a broad range of alternative theories for ACR acceleration. In spite of that, in this work we show that the observations could be explained by assuming ACRs are accelerated at the TS. In this paper, we propose that the solar cycle had an important effect on the unrolling of the spectra in the heliosheath. To investigate the spectral evolution of ACRs, a magnetohydrodynamic background model with stationary solar-wind inner boundary conditions was used to model the transport of helium and oxygen ions. We used a backward-in-time stochastic integration technique where phase-space trajectories are integrated until the so-called “injection energy” is reached. Our simulation results were compared with Voyager 1 observations using three different diffusion models. It is shown that the spectral evolution of ACRs in the heliosheath at Voyager 1 could be explained by an increase in the source strength and an enhancement in diffusion as a result of a decrease of the turbulent correlation length in the declining phase of the solar cycle. At the same time, drift effects seem to have had a smaller effect on the evolution of the spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Investigation of Techniques for Inventorying Forested Regions. Volume 1: Reflectance Modeling and Empirical Multispectral Analysis of Forest Canopy Components

The author has identified the following significant results. Effects of vegetation density on overall canopy reflectance differed dramatically, depending on spectral band, base material, and vegetation type. For example, reflectance changes caused by variations in vegetation density were hardly apparant for a simulated burned surface in LANDSAT band 5, while large changes occurred in band 7. When increasing densities of tree overstory were placed over understories, intermediate to dense overstories effectively masked the understories and dominated the spectral signatures. Dramatic changes in reflectance occurred for canopies placed on a number of varying topographic positions. Such changes were seen to result in the spectral overlap of some nonforested with densely forested situations.

Nalepka, R. F.↗