Results for “structure sensitivity” — Page 52

DOE OSTI2022

Chemical Kinetics Underlying the Sooting Tendency and Auto-Ignition Characteristics of Linear, Branched, and Cyclic Ether Compounds

Biofuels present opportunities for improving the performance and reducing emissions from internal combustion engines by incorporating oxygenated functional groups to the fuels. Among various oxygenates, ethers have been recognized as promising candidates for an alternative to conventional diesel fuel owing to their higher reactivity and lower sooting tendency. The detailed guidelines for designing ethers, however, have not been fully discussed, even though their combustion characteristics are sensitive to the molecular structure. This study was devoted to exploring the structure-property relationships, particularly focusing on the cetane number and yield sooting index, using five linear, branched, and cyclic ethers: di-amyl-ether, 4-butoxy-heptane, 3,3-dimethyl-oxetane, 2-ethyl-4-methyl-1,3-dioxolane, and 2-isopropyl-4-methyl-1,3-dioxolane. First, we examined the chemical kinetics underlying the sooting tendency of the test fuels. The combustion product distribution was measured from flow reactor experiments at 750-1100 K, F=3, at atmospheric pressure. As a result, it was revealed that the sooting tendency is closely related to the size of hydrocarbon intermediates in the high-temperature regime (>1000 K); that is, larger hydrocarbons lead to more soot precursor formation. The underlying chemistry determining the size of the hydrocarbons from the tested fuels was analyzed using reaction pathway analysis and quantum mechanics calculations, which showed that the branched and cyclic ether structures form abundant C3-C4 compounds. Moreover, the auto-ignition characteristics of the test fuels were studied using the flow reactor at low-temperature (400-700 K) and F=1. We found a clear difference in the combustion-product distribution from high and low reactivity fuels, which was then correlated to the systematic analysis of the key reaction energy barriers with the varying molecular structure.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

DOE OSTI2026

First constraints on the nonperturbative gluon Collins-Soper kernel

The gluon Collins-Soper kernel, which encodes the rapidity evolution of transverse-momentum-dependent gluon distributions, is constrained for the first time in the nonperturbative regime, for transverse momentum scales $q_{T} \in [ 300\text{ MeV}, 1.3\text{ GeV}]$. The constraints are determined in lattice QCD at a close-to-physical pion mass $M_π= 172(3)\text{ MeV}$, a single lattice spacing $a=0.15\text{ fm}$, and next-to-next-to-leading logarithmic matching in Large-Momentum Effective Theory. These results represent the first step toward a controlled determination of the gluon Collins-Soper kernel in QCD, with eventual phenomenological import and relevance to present and future experiments sensitive to the gluon structure of hadronic matter.

Avkhadiev, Artur [Argonne; MIT, Cambridge, CTP]↗

NASA NTRS1999

Cloud Spatial Structure and 3D Radiative Transfer

Cloud radiative properties are sensitive to drop size and other parameters of cloud micro-structure, but also to cloud shape,spacing, and other parameters of cloud macro-structure, including internal fractal structure. New information on cloud structure is being derived from a variety of cloud radars, and ongoing field programs such as DoE/ARM. These programs are improving the measurement and modelling of physical and radiative properties of clouds. A parallel effort is underway to improve cloud remote sensing, especially from the new suite of EOS-AM1 instruments which will provide higher spectral, spatial resolution, and/or angular resolution. Key parameters for improving pixel-scale retrievals are cloud thickness and photon mean-free-path, which together determine the scale of "radiative smoothing" of cloud fluxes and radiances. This scale has been observed as a change in the spatial spectrum of Landsat cloud radiances, and was also recently found with the Goddard micropulse lidar, by searching for returns from directions nonparallel to the incident beam. "Offbeam" Lidar returns are now being used to estimate the cloud "radiative Green's function", G,which depends on cloud thickness and may be used to retrieve that important quantity. G is also being applied to improving simple IPA estimates of cloud radiative properties. This and other measurements of 3D transfer in clouds, coupled with Monte Carlo and other 3D transfer methods, are beginning to provide a better understanding of the dependence of radiation on cloud inhomogeneity, and to suggest new retrieval and parameterization algorithms which take account of cloud inhomogeneity.

Cahalan, Robert F.↗

NASA NTRS1999

Cloud Spatial Structure and 3D Radiative Transfer

Cloud radiative properties are sensitive to drop size and other parameters of cloud micro-structure, but also to cloud shape,spacing, and other parameters of cloud macro-structure, including internal fractal structure. New information on cloud structure is being derived from a variety of cloud radars. Ongoing field programs such as Department of Energy's Atmospheric Radiation Measurement (DoE/ARM) are improving the measurement and modelling of physical and radiative properties of clouds. A parallel effort is underway to improve cloud remote sensing, especially from the new suite of EOS-AM1 instruments which will provide higher spectral, spatial resolution, and/or angular resolution. Key parameters for improving pixel-scale retrievals are cloud thickness and photon mean-free-path, which together determine the scale of "radiative smoothing" of cloud fluxes and radiances. This scale has been observed as a change in the spatial spectrum of Landsat cloud radiances, and was also recently found with the Goddard micropulse lidar, by searching for returns from directions nonparallel to the incident beam. "Offbeam" Lidar returns are now being used to estimate the cloud "radiative Green's function", G,which depends on cloud thickness and may be used to retrieve that important quantity. G is also being applied to improving simple IPA estimates of cloud radiative properties. This and other measurements of 3D transfer in clouds, coupled with Monte Carlo and other 3D transfer methods, are beginning to provide a better understanding of the dependence of adiation on cloud inhomogeneity, and to suggest new retrieval and parameterization algorithms which take account of cloud inhomogeneity. An international "Intercomparison of 3D Radiation Codes" or I3RC, program is beginning to coordinate and evaluate the variety of 3D radiative transfer methods now available, and to make them more widely available. Information is on the Web at: http://climate.qsfc.nasa.crov/I3RC. Input consists of selected cloud fields derived from data sources such as radar, microwave and satellite, and from models involved in the GEWEX Cloud Systems Studies. Output is selected radiative quantities that characterize the large- scale properties of the fields of radiative fluxes and heating. Several example cloud fields will be used to illustrate.

Cahalan, Robert F.↗

NASA NTRS2001

Cloud Spatial Structure and 3D Radiative Transfer

Cloud radiative properties are sensitive to drop size and other parameters of cloud micro-structure, but also to cloud shape, spacing, and other parameters of cloud macro-structure, including internal fractal structure. New information on cloud structure is being derived from a variety of cloud radars and lidars. Ongoing field programs such as DoE/ARM are improving the measurement and modelling of physical and radiative properties of clouds. A parallel effort is underway to improve cloud remote sensing, especially from the new suite of EOS (Earth Observing System) instruments which are beginning to provide higher spectral, spatial resolution, and/or angular resolution. Key parameters for improving pixel-scale retrievals are cloud thickness and photon mean-free-path, which together determine the scale of "radiative smoothing" of cloud fluxes and radiances. This scale has been observed as a change in the spatial spectrum of Landsat cloud radiances, and was also recently found with the Goddard micropulse lidar, by searching for returns from directions nonparallel to the incident beam. "Offbeam" Lidar returns are now being used to estimate the cloud "radiative Green's function", (G). G depends on cloud thickness and may be used to retrieve that important quantity. G is also being applied to improving simple estimates of cloud radiative properties that are based on the "Independent Pixel Approximation" or IPA. This and other measurements of 3D transfer in clouds, coupled with Monte Carlo and other 3D transfer methods, are beginning to provide a better understanding of the dependence of radiation on cloud inhomogeneity, and to suggest new retrieval and parameterization algorithms which take account of cloud inhomogeneity. An international "Intercomparison of 3D Radiation Codes" or I3RC, program is underway to coordinate and evaluate the variety of 3D radiative transfer methods now available, and to make them more widely available. Information is on the Web at: http://climate.gsfc.nasa.gov/I3RC. Input consists of selected cloud fields derived from data sources such as radar, microwave and satellite, and from models involved in the GEWEX Cloud Systems Studies. Output is selected radiative quantities that characterize the large-scale properties of the fields of radiative fluxes and heating. Several example cloud fields will be used to illustrate the effects of cloud inhomogeneity and 3D radiation.

Cahalan, Robert F.↗

NASA NTRS2001

Cloud Spatial Structure and 3D Radiative Transfer

Cloud radiative properties are sensitive to drop size and other parameters of cloud micro-structure, but also to cloud shape, spacing, and other parameters of cloud macro-structure, including internal fractal structure. New information on cloud structure is being derived from a variety of cloud radars and lidars. Ongoing field programs such as DoE/ARM (atmospheric radiation measurement) are improving the measurement and modelling of physical and radiative properties of clouds. A parallel effort is underway to improve cloud remote sensing, especially from the new suite of EOS (Earth observing system) instruments which are beginning to provide higher spectral, spatial resolution, and/or angular resolution. Key parameters for improving pixel-scale retrievals are cloud thickness and photon mean-free-path, which together determine the scale of 'radiative smoothing' of cloud fluxes and radiances. This scale has been observed as a change in the spatial spectrum of Landsat cloud radiances, and was also recently found with the Goddard micropulse lidar, by searching for returns from directions nonparallel to the incident beam. 'Offbeam' Lidar returns are now being used to estimate the cloud 'radiative Green's function' (G). G depends on cloud thickness and may be used to retrieve that important quantity. G is also being applied to improving simple estimates of cloud radiative properties that are based on the 'Independent Pixel Approximation' or IPA. This and other measurements of 3D (three dimensional) transfer in clouds, coupled with Monte Carlo and other 3D transfer methods, are beginning to provide a better understanding of the dependence of radiation on cloud inhomogeneity, and to suggest new retrieval and parameterization algorithms which take account of cloud inhomogeneity. An international 'Intercomparison of 3D Radiation Codes' (I3RC) program is underway to coordinate and evaluate the variety of 3D radiative transfer methods now available, and to make them more widely available. Information is on the Web at: http://climate.gsfc.nasa.gov/I3RC. Input consists of selected cloud fields derived from data sources such as radar, microwave and satellite, and from models involved in the GEWEX Cloud Systems Studies. Output is selected radiative quantities that characterize the large-scale properties of the fields of radiative fluxes and heating. Several example cloud fields will be used to illustrate the effects of cloud inhomogeneity and 3D radiation.

Cahalan, Robert F.↗

DOE OSTI2017

Balance on the charge generation, separation and transfer performance of different TiO{sub 2} nanostructures in quantum dot sensitized solar cells

Graphical abstract: QDSSCs with different structure: (a) J-V curves, (b) TRPL spectra. - Highlights: • Charge generation, separation and transfer performance have been balanced by different structures. • Excellent charge separation and transfer performance have been exhibited for nano-array structure. • Nanotube array structure relative better charge generation, excellent charge separation and transfer performance of QDSSCs. - Abstract: TiO{sub 2} nanoparticle and nano-array structures including nanorods, nanowires and nanotubes are prepared for the photo-electrodes of CuInS{sub 2} quantum dot sensitized solar cells, which are investigated the balance on charge generation, separation and transfer performance in solar cells. The optical absorption properties and PL spectra of different photo-electrodes are investigated, which indicates better charge generation property for nanoparticle structure and better charge separation property for nano-arrays structure. With the grain boundary of nanoparticle films and excellent charge transfer performance of nano-arrays films, higher short-circuit current density value has been performed for all the nano-array structure based solar cells. Due to the relative large surface area of three nano-arrays structure for charge generation, excellent charge separation and transfer performance, the TiO{sub 2} nanotube based CuInS{sub 2} quantum dot sensitized solar cells exhibits greater photovoltaic efficiency than other nanostructures, which can support the progress for further photovoltaic performance enhancement on quantum dot sensitized solar cells.

36 MATERIALS SCIENCE↗

NASA NTRS1978

Digital filter structures having low errors and simple hardware implementation

Sensitivity and roundoff errors can seriously limit the application of recursive digital filters in practice, particularly when the filters have poles near z = + 1. A filter structure, based on digital incremental computers is proposed, which has low sensitivity, good error characteristics, and simple hardware implementation for pole locations close to z = + 1. Expressions for the roundoff errors are derived and compared to those for conventional structures. A design procedure is suggested to implement the new filter structure given the transfer function. Simulation results are presented.

Abu-El-haija, A. I.↗

DOE OSTI2019

Nonstandard neutrino interactions at COHERENT, DUNE, T2HK and LHC

We study how nonstandard neutrino interactions (NSI) may be probed by a combination of coherent elastic neutrino-nucleus scattering, neutrino oscillation and collider data, from COHERENT, DUNE, T2HK and the high-luminosity (HL) LHC. We focus on NSI induced by a new flavored gauge boson Z' in a generic anomaly-free ultraviolet-complete model. For Z' masses above 10 GeV, the HL-LHC has the best sensitivity regardless of the flavor structure of the model. For masses between 0.01 GeV-10 GeV, current LHCb data and future COHERENT data have the best sensitivity unless the Z' couplings to the first and second generation leptons are suppressed, in which case DUNE and T2HK have the best sensitivity. For Z' masses between about 5 MeV-20 MeV, DUNE and T2HK have the best sensitivity. We also show how joint analyses of COHERENT and LHC data may constrain such models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Performance assessment of near-fault buildings subjected to physics-based simulated earthquake ground motions with fling step

The effects of the co-seismic static offset (known as fling step) and associated velocity pulses on civil structures have been difficult to study because the static offset is typically removed during the processing of earthquake ground motion records. Simulated ground motions contain fling features and require no processing; therefore, they create new opportunities for representing fling features in seismic hazard analysis and assessing their influence on the seismic demands on near-fault structures. We use physics-based fault rupture simulations to study the characteristics of ground motions with fling step and the sensitivity of the near-fault structural demands to strong fling features. We uncover that simulated ground motions with a large fling step tend to have higher spectral intensity than those without a fling step at the same rupture distance, especially at periods longer than 2 s. As a result, the structural demands on flexible buildings tend to be the most sensitive to the fling features. Statistical analysis suggests that the ground motion spectral shape (represented by spectral accelerations at multiple periods) is—in most cases—a sufficient predictor of the structural demands on near-fault low-rise and mid-rise buildings at locations that are susceptible to strong fling effects. Finally, ground motion record selection experiments reveal that representing the spectral shape features at periods that are most relevant to a given structure may be an effective strategy to reduce the bias in the estimated demands on near-fault long-period structures when the available database of records is considered deficient in fling features.

Fling step↗

NASA NTRS1979

A structure for digital notch filters

Narrow-band digital notch filters have their poles near the unit circle. As the sampling rate is increased, the poles move towards Z = +1. Implementing such filters requires long registers to overcome the sensitivity and roundoff errors. A filter structure based on digital incremental computers is proposed which has low sensitivity and round-off errors, and simple hardware implementation. The filter structure can be directly used on differentially pulse-code modulated signals. Hardware multipliers are not required as the poles approach z = +1, and excellent results can be obtained using multipliers with very short word lengths, or with small size read-only memories.

Abu-El-haija, A. I.↗

DOE OSTI2022

Cryo-FIB for TEM Investigation of Soft Matter and Beam Sensitive Energy Materials

Primarily driven by structural biology, the rapid advances in cryogenic electron microscopy techniques are now being adopted and applied by materials scientists. Samples that inherently have electron transparency can be rapidly frozen (vitrified) in amorphous ice and imaged directly on a cryogenic transmission electron microscopy (cryo-TEM), however this is not the case for many important materials systems, which can consist of layered structures, embedded architectures, or be contained within a device. Cryogenic focused ion beam (cryo-FIB) lift-out procedures have recently been developed to extract intact regions and interfaces of interest, that can then be thinned to electron transparency and transferred to the cryo-TEM for characterization. Several detailed studies have been reported demonstrating the cryo-FIB lift-out procedure, however due to its relative infancy in materials science improvements are still required to ensure the technique becomes more accessible and routinely successful. Here, we review recent results on the preparation of cryo-TEM lamellae using cryo-FIB and show that the technique is broadly applicable to a range of soft matter and beam sensitive energy materials. We then present a tutorial that can guide the materials scientist through the cryo-FIB lift-out process, highlighting recent methodological advances that address the most common failure points of the technique, such as needle attachment, lift-out and transfer, and final thinning.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cryo-FIB for TEM Investigation of Soft Matter and Beam Sensitive Energy Materials

Primarily driven by structural biology, the rapid advances in cryogenic electron microscopy techniques are now being adopted and applied by materials scientists. Samples that inherently have electron transparency can be rapidly frozen (vitrified) in amorphous ice and imaged directly on a cryogenic transmission electron microscopy (cryo-TEM), however this is not the case for many important materials systems, which can consist of layered structures, embedded architectures, or be contained within a device. Cryogenic focused ion beam (cryo-FIB) lift-out procedures have recently been developed to extract intact regions and interfaces of interest, that can then be thinned to electron transparency and transferred to the cryo-TEM for characterization. Several detailed studies have been reported demonstrating the cryo-FIB lift-out procedure, however due to its relative infancy in materials science improvements are still required to ensure the technique becomes more accessible and routinely successful. Here, we review recent results on the preparation of cryo-TEM lamellae using cryo-FIB and show that the technique is broadly applicable to a range of soft matter and beam sensitive energy materials. We then present a tutorial that can guide the materials scientist through the cryo-FIB lift-out process, highlighting recent methodological advances that address the most common failure points of the technique, such as needle attachment, lift-out and transfer, and final thinning.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Structural and dynamical description of the enzymatic reaction of a phosphohexomutase

Enzymes are known to adopt various conformations at different points along their catalytic cycles. Here, we present a comprehensive analysis of 15 isomorphous, high resolution crystal structures of the enzyme phosphoglucomutase from the bacterium Xanthomonas citri. The protein was captured in distinct states critical to function, including enzyme-substrate, enzyme-product, and enzyme-intermediate complexes. Key residues in ligand recognition and regions undergoing conformational change are identified and correlated with the various steps of the catalytic reaction. In addition, we use principal component analysis to examine various subsets of these structures with two goals: (1) identifying sites of conformational heterogeneity through a comparison of room temperature and cryogenic structures of the apo-enzyme and (2) a priori clustering of the enzyme-ligand complexes into functionally related groups, showing sensitivity of this method to structural features difficult to detect by traditional methods. This study captures, in a single system, the structural basis of diverse substrate recognition, the subtle impact of covalent modification, and the role of ligand-induced conformational change in this representative enzyme of the α-D-phosphohexomutase superfamily.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review

Determination of the atomic-scale structures of certain fine-grained minerals using single-crystal X-ray diffraction (XRD) has been challenging because they commonly occur as submicron and nanocrystals in the geological environment. Synchrotron powder diffraction and scattering techniques are useful complementary methods for studying this type of minerals. In this review, we discussed three example studies investigated by combined methods of synchrotron radiation XRD and pair distribution function (PDF) techniques: (1) low-temperature cristobalite; (2) kaolinite; and (3) vernadite. Powder XRD is useful to determine the average structure including unit-cell parameters, fractional atomic coordinates, occupancies and isotropic atomic displacement parameters. X-ray/Neutron PDF methods are sensitive to study the local structure with anisotropic atomic displacement parameters (ADP). The results and case studies suggest that the crystal structure and high-quality ADP values can be obtained using the combined methods. The method can be useful to characterize crystals and minerals that are not suitable for single-crystal XRD.

58 GEOSCIENCES↗

DOE OSTI2021

Sensitivity Calculations for Systems with Polyethylene Reflector Materials Using CLUTCH

The SCALE 6.2.4 code package contains four sequences for calculating $k_{eff}$ sensitivity coefficients. Two of these sequences use deterministic transport solvers: a one-dimensional (1D) capability based on XSDRN, and a two-dimensional (2D) capability based on NEWT. These sequences are restricted to the multigroup (MG) treatment of neutron energy. The three-dimensional (3D) sequences use the KENO V.a or KENO-VI Monte Carlo transport codes and can be used to calculate sensitivity coefficients with either MG or continuous-energy (CE) transport. The 3D sensitivities are ultimately reported in an MG structure, regardless of the method used in the transport calculations. If desired, the sensitivity coefficients can be reported with very fine energy resolution from a CE calculation, but they are calculated only in the MG library structure in the MG mode. CE TSUNAMI methods are available in SCALE starting in SCALE version 6.2. Sensitivity coefficients were generated using the 3D sequences as part of the generation of the SCALE 6.2.2 Validation Report; difficulties encountered when using the CLUTCH method for thick, fissionable-material reflectors were discussed and investigated as documented in a previous paper. This paper discusses the difficulties encountered in generating accurate sensitivity coefficients using the CLUTCH technique for polyethylene reflectors for two fast spectrum benchmarks. Direct perturbation (DP) calculations were performed to confirm the accuracy of the total sensitivity coefficient for important isotopes with large sensitivities in the system. Discrepancies were detected for CLUTCH-calculated sensitivity coefficients in the reflector of a critical experiment with a radial polyethylene reflector. A simple polyethylene-reflected plutonium sphere was then used to further investigate the discrepancy. Calculations performed using the iterated fission probability (IFP) method generated accurate sensitivity coefficients in both cases. The results of this study emphasize the need to confirm CLUTCH sensitivity results with DP calculations. IFP calculations are generally less efficient but more reliable than CLUTCH calculations. Improvements to the CLUTCH methodology that retain the greater efficiency but address identified difficulties are therefore potentially useful to analysts.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Testing CP properties of the Higgs boson coupling to τ leptons with heterogeneous graphs

In this paper we explore the possibility of utilizing Deep Learning in measuring the CP properties of the coupling of Higgs boson to τ leptons at the High Luminosity Large Hadron Collider. We employ three Deep Learning (DL) networks, Multi-Layer Perceptron (MLP), Graph Convolution Network (GCN), and Graph Transformer Network (GTN) to enhance signal-to-background separation. The angle between τ lepton decay planes at the detector level is CP-sensitive observables, and we develop Heterogeneous Graphs that integrate diverse node and edge structures to incorporate the CP-sensitive observable efficiently. Using simplified detector simulations we estimate the reconstruction accuracy of the angle between τ lepton planes at the detector level, considering hadronic τ decay modes and standard model backgrounds. With $\sqrt{s}$ = 14 TeV and $\mathcal{L}$ = 100 fb -1 , MLP excludes CP mixing angles above 20° at 68% confidence level (CL), while GCN and GTN achieve exclusions at 90% CL and 95% CL, respectively. The networks also achieve a 3σ significance in excluding a pure CP-odd state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Diffraction imaging of nanocrystalline structures in organic semiconductor molecular thin films

The properties of organic solids depend on their structure and morphology, yet direct imaging using conventional electron microscopy methods is hampered by the complex internal structure of these materials and their sensitivity to electron beams. In this work, we manage to observe the nanocrystalline structure of two organic molecular thin-film systems using transmission electron microscopy by employing a scanning nanodiffraction method that allows for full access to reciprocal space over the size of a spatially localized probe (~2 nm). The morphologies revealed by this technique vary from grains with pronounced segmentation of the structure—characterized by sharp grain boundaries and overlapping domains—to liquid-crystal structures with crystalline orientations varying smoothly over all possible rotations that contain disclinations representing singularities in the director field. Lastly, the results show how structure–property relationships can be visualized in organic systems using techniques previously only available for hard materials such as metals and ceramics.

36 MATERIALS SCIENCE↗