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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Strain effects on the modulation of band gap and optical properties of direct band gap silicon

Highlights: • The ideal tensile strength and the cleave mechanism of D135-Si were studied in detail. • The strain effects on band gap were discussed. • The strain and pressure effects on the optical properties were studied. - Abstract: Based on the first-principles calculations, the strain effects on the optical properties of direct band gap silicon crystal D135-Si were systemically investigated. The stress-strain relations and phonon spectra show that the realistic peak tensile strengths in three principle symmetry crystallographic directions [100], [010] and [001] are 4.5, 9.7 and 12.1 GPa, respectively. By imposing the pressure and strain on structure, we studied the direct-indirect band gap transitions and obtained the ranges of the direct band gap, namely 0–4 GPa on pressure, −0.07–0, −0.04–0.08, and −0.01–0.03 on strain along a-, b- and c-direction, respectively. The imaginary part of the dielectric function was calculated to analyze the optical absorption property, which shows the strong adsorption coefficients in the visible range of the sunlight. The effect of pressure on the optical absorption property of structure is the smallest, and the strain effects are gradually enhanced along c-, b- and a-direction, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Linear relationships for modeling CO 2 absorption in aqueous alkanolamine solutions in a thermodynamically consistent way

A thermodynamically consistent model for the carbon dioxide (CO 2 ) absorption in aqueous alkanolamine system is of great importance in the research and development of a CO 2 capture process. To facilitate the development of thermodynamic models, linear Gibbs free energy, enthalpy, and heat capacity relationships using well-known amines as reference are used to correlate the standard reference state properties of ionic species with those of molecular species in the electrolyte system, which has been approved to provide a reliable and consistent way to estimate required parameters when there is minimal or no appropriate experimental data available. Here, the proposed relationships have been applied to the development of an electrolyte nonrandom two liquid (NRTL) activity coefficient model for CO 2 absorption in aqueous 1-amino-2-propanol (A2P) solution, as an example to demonstration the methodology. With limited vapor–liquid equilibrium data and other thermodynamic properties, the parameters in the electrolyte NRTL model are identified with good accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Separation of cirrus cloud from clear surface from AVIRIS data using the 1.38 micron water vapor band

Cirrus clouds play an important role in climate systems because of their large area coverage, persistence, and radiative effects. Thin cirrus clouds are difficult to detect in visible images and infrared images in the 10-12 micron atmospheric window region, particularly over land, because these clouds are partially transparent. Ackerman recently developed a method for detecting cirrus clouds using three narrow channels centered near 8, 11, and 12 microns, respectively, based on the analysis of IR emission spectra measured with a high spectral resolution interferometer. Barton also described a method for estimating cirrus cloud height and amount from measurements with two narrow channel radiometers of the Selective Chopper Radiometer on Nimbus 5. Both channels are located within the strong 2.7 micron water vapor band absorption region. One of the channels includes additional carbon dioxide absorption. A differential absorption technique with sets of empirical coefficients was used in the estimation of cirrus cloud heights and amounts. A technique using narrow channels in the strong 1.38 micron water vapor band absorption region for detecting cirrus clouds from spectral imaging data acquired by the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) on 5 Dec. 1991 during the FIRE (The First International Satellite Cloud Climatology Project (ISCCP) Regional Experiment) Phase 2 Field Experiment is described.

Gao, Bo-Cai↗
NASA NTRS1989

Dynamics of the middle atmosphere in winter (Dynamics). Interrelation between the different variations of turbulent diffusion and ionospheric absorption originating in the middle atmosphere

The turbulent diffusion coefficient was computed from the parameters of sporadic E layers using the wind shear theory of midlatitude sporadic E and models of the ionosphere as well as that of the neutral upper atmosphere. The turbulent diffusion coefficient obtained for the period of circulation disturbances associated with stratospheric warmings and for the intervals of the winter anomaly indicate changes similar to the ionospheric absorption of radio waves, in the former case decreased, in the latter case increased values. This may hit at the role of turbulent transport in the formation of these anomalies. On the basis of these findings, a seasonal variation of the turbulent diffusion coefficient having a minimum in summer and an increase of this parameter with increasing geomagnetic activity are anticipated.

Bencze, P.↗
DOE OSTI2016

Electro-optical equivalent calibration technology for high-energy laser energy meters

Electro-optical equivalent calibration with high calibration power and high equivalence is particularly well-suited to the calibration of high-energy laser energy meters. A large amount of energy is reserved during this process, however, which continues to radiate after power-off. This study measured the radiation efficiency of a halogen tungsten lamp during power-on and after power-off in order to calculate the total energy irradiated by a lamp until the high-energy laser energy meter reaches thermal equilibrium. A calibration system was designed based on the measurement results, and the calibration equivalence of the system was analyzed in detail. Results show that measurement precision is significantly affected by the absorption factor of the absorption chamber and by heat loss in the energy meter. Calibration precision is successfully improved by enhancing the equivalent power and reducing power-on time. The electro-optical equivalent calibration system, measurement uncertainty of which was evaluated as 2.4% (k = 2), was used to calibrate a graphite-cone-absorption-cavity absolute energy meter, yielding a calibration coefficient of 1.009 and measurement uncertainty of 3.5% (k = 2). A water-absorption-type high-energy laser energy meter with measurement uncertainty of 4.8% (k = 2) was considered the reference standard, and compared to the energy meter calibrated in this study, yielded a correction factor of 0.995 (standard deviation of 1.4%).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Understanding Relationships between Free Volume and Oxygen Absorption in Ionic Liquids

In this report understanding the factors that govern gas absorption in ionic liquids is critical to the development of high-capacity solvents for catalysis, electrochemistry, and gas separations. Here, we report experimental probes of liquid structure that provide insights into how free volume impacts the O 2 absorption properties of ionic liquids. Specifically, we establish that isothermal compressibility - measured rapidly and accurately through small-angle X-ray scattering - reports on the size distribution of transient voids within a representative series of ionic liquids and is correlated with O 2 absorption capacity. Additionally, O 2 absorption capacities are correlated with thermal expansion coefficients, reflecting the beneficial effect of weak intermolecular interactions in ionic liquids on free volume and gas absorption capacity. Molecular dynamics simulations show that the void size distribution - in particular, the probability of forming larger voids within an ionic liquid - has a greater impact on O 2 absorption than the total free volume. These results establish relationships between the ionic liquid structure and gas absorption properties that offer design strategies for ionic liquids with high gas solubilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Fine‐Tuning Alkyl Chains on Quinoxaline Nonfullerene Acceptors Enables High‐Efficiency Ternary Organic Solar Cells with Optimizing Molecular Stacking and Reducing Energy Loss

Abstract Material design of guest acceptor is always a big challenge for improving the efficiency of ternary organic solar cells (OSCs). Here, a pair of isomeric nonfullerene acceptors based on quinoxaline core, Qx–p‐C 7 H 8 O and Qx–m‐C 7 H 8 O, is designed and synthesized. By moving the alkoxy chain attached on side phenyl frommeta‐position topara‐position, both π–π stacking distance and crystallinity are enhanced simultaneously. They obtain the uplifted lowest unoccupied molecular orbital level. Compared to Qx–m‐C 7 H 8 O, Qx–p‐C 7 H 8 O exhibits wider absorption spectrum and higher extinction coefficient. Using D18‐Cl:N3 as host materials, the addition of guest acceptor Qx–p‐C 7 H 8 O significantly improves the power conversion efficiency (PCE) from 17.61% to 18.49% because of higher open‐circuit voltage (0.875 V) and short‐circuit current density (27.85 mA cm −2 ). This can be attributed to the faster exciton dissociation, more balanced carrier mobility, fine fiber morphology, and lower energy loss in the ternary devices. However, Qx–m‐C 7 H 8 O‐based ternary device achieves relatively low PCE of 17.17% because this device shows extremely low electron mobility. The results indicate that molecular stacking, film morphology, etc., can be effectively modulated by fine‐tuning the side chains of guest materials, which may be an effective design rule for further improving the PCE of OSCs.

Chemistry↗
DOE OSTI2019

Synergistic Effects of Side-Chain Engineering and Fluorination on Small Molecule Acceptors to Simultaneously Broaden Spectral Response and Minimize Voltage Loss for 13.8% Efficiency Organic Solar Cells

In this paper, three small molecule (SM)-acceptors (POIT-IC, POIT-IC2F, and POIT-IC4F) are developed by combining the side-chain engineering located on the sp 3 -hybridized carbon atoms of the fused-ring core and the fluorination of end groups. From ITIC to POIT-IC, POIT-IC2F, and then to POIT-IC4F, the SM-acceptors show gradually broadened absorption spectra, increased maximum extinction coefficient, crystallinity, and electron mobilities due to the synergistic effects of side-chain engineering and fluorination. Compared with nonfluorinated ITIC and POIT-IC, as fluorination broadens the molecular spectra, POIT-IC2F and POIT-IC4F with alkoxyphenyl side chains show less decreased LUMO levels than IT-IC2F and IT-IC4F with alkylphenyl side chains, which are conducive to both higher V oc and J sc for organic solar cells (OSCs). Combined with polymer donor PM6, the POIT-IC4F-based OSCs achieve a device efficiency of up to 13.8% with a high V oc of 0.91 V and J sc of 20.9 mA cm –2 , which are significantly higher than that of the control OSCs based on ITIC (8.9%), POIT-IC (10.1%), or IT-IC4F (12.2%). An efficiency of 13.8% is one of the highest PCEs reported for the annealing-free OSCs. Our results show that the synergistic effects of side-chain engineering and fluorination on SM-acceptor can simultaneously broaden spectral response and minimize voltage loss of OSCs and ultimately achieve high device efficiency.

14 SOLAR ENERGY↗
DOE OSTI2025

Deployment of neural-network-based neutron microscopic cross sections in the Griffin reactor physics application

The capability to utilize neural networks to predict macroscopic and microscopic cross section parametric spaces has been developed for the Griffin reactor physics application. The LibTorch interface enables Griffin's MOOSE-based materials to interact with LibTorch-trained models, allowing for the evaluation of complex macroscopic or microscopic cross section spaces, which are then used to evaluate the neutronic properties of the Griffin finite element model. This study benchmarks traditional ISOXML-formatted tabulation libraries against neural network-based models for 279 nuclides on 20,160 grid points for zero-dimensional and two-dimensional reactor models. Benchmark metrics include the fundamental mode eigenvalue, fission and absorption rates, and various temperature coefficients of reactivity (isothermal, fuel, and moderator). From the perspective of storage space, the complete set of LibTorch models uses 11 MB on disk, compared to the 10 GB for the ISOXML multigroup library that covers the same grid space. For the two-dimensional performance case considered in Griffin, the Torch model uses 97% less RAM than the reference ISOXML dataset while runtime increases by a factor of 3 when using the LibTorch model compared to the ISOXML dataset with multi-linear interpolation. The LibTorch model consistently yields errors within 0.01% for most analyzed quantities except for the temperature coefficients of reactivity where the maximum discrepancies are up to 0.3 $\frac{pcm}{K}$. Due to the neural network attempting to best predict quantities with no regard for a positive or negative bias for any given quantity, predictions may experience random fluctuations, resulting in both positive and negative errors. Future work will entail both depletion and coupled transient analysis to determine the predictive capabilities of Griffin with neural network-based cross sections.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

The investigation of the optimal conditions thermal destruction of the microcapsules containing water by laser pulses

The particular qualities of formation of the optical field in the composite spherical particles–microcapsules consisting of a polymer absorbing shell and a non-absorbing liquid core are presented. The thickness of the shell and the coefficient of its own radiation absorption determine the nature of spatial distribution and amplitude characteristics of the absorbed power which are revealed by the numerical simulation. The variation of these parameters allows changing position and peak values of the areas the effective absorption volume of the particle. Therefore the conditions conducive for the opening shells in the appropriate spatial areas in order to liberate the contents of the microcapsules are ensured.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

H I-to-H{sub 2} transitions and H I column densities in galaxy star-forming regions

We present new analytic theory and radiative transfer computations for the atomic-to-molecular (H I-to-H{sub 2}) transitions and the buildup of atomic hydrogen (H I) gas columns in optically thick interstellar clouds irradiated by far-UV (FUV) photodissociating radiation fields. We derive analytic expressions for the total H I column densities for (one-dimensional (1D)) planar slabs, for beamed or isotropic radiation fields, from the weak- to strong-field limits, for gradual or sharp atomic-to-molecular transitions, and for arbitrary metallicity. Our expressions may be used to evaluate the H I column densities as functions of the radiation field intensity and the H{sub 2}-dust-limited dissociation flux, the hydrogen gas density, and the metallicity-dependent H{sub 2} formation rate coefficient and FUV dust grain absorption cross section. We make the distinction between 'H I-dust' and 'H{sub 2}-dust' opacity, and we present computations for the 'universal H{sub 2}-dust-limited effective dissociation bandwidth'. We validate our analytic formulae with Meudon PDR code computations for the H I-to-H{sub 2} density profiles and total H I column densities. We show that our general 1D formulae predict H I columns and H{sub 2} mass fractions that are essentially identical to those found in more complicated (and approximate) spherical (shell-core) models. We apply our theory to compute H{sub 2} mass fractions and star-formation thresholds for individual clouds in self-regulated galaxy disks, for a wide range of metallicities. Our formulae for the H I columns and H{sub 2} mass fractions may be incorporated into hydrodynamics simulations for galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

AN OPEN-SOURCE NEUTRINO RADIATION HYDRODYNAMICS CODE FOR CORE-COLLAPSE SUPERNOVAE

We present an open-source update to the spherically symmetric, general-relativistic hydrodynamics, core-collapse supernova (CCSN) code GR1D. The source code is available at http://www.GR1Dcode.org. We extend its capabilities to include a general-relativistic treatment of neutrino transport based on the moment formalisms of Shibata et al. and Cardall et al. We pay special attention to implementing and testing numerical methods and approximations that lessen the computational demand of the transport scheme by removing the need to invert large matrices. This is especially important for the implementation and development of moment-like transport methods in two and three dimensions. A critical component of neutrino transport calculations is the neutrino–matter interaction coefficients that describe the production, absorption, scattering, and annihilation of neutrinos. In this article we also describe our open-source neutrino interaction library NuLib (available at http://www.nulib.org). We believe that an open-source approach to describing these interactions is one of the major steps needed to progress toward robust models of CCSNe and robust predictions of the neutrino signal. We show, via comparisons to full Boltzmann neutrino-transport simulations of CCSNe, that our neutrino transport code performs remarkably well. Furthermore, we show that the methods and approximations we employ to increase efficiency do not decrease the fidelity of our results. We also test the ability of our general-relativistic transport code to model failed CCSNe by evolving a 40-solar-mass progenitor to the onset of collapse to a black hole.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

mie_scat

This is a standalone Fortran code (mie_scat) that calculates the mie scattering cross sections, absorption cross sections, and efficiency coefficients of dust grains. It includes a separate file (miegrn) that functions as a wrapper function between PHOENIX (a proprietary radiative transfer code to model stellar atmospheres) and the mie scattering calculations. Miegrn works to determine the input parameters for mie_scat and then feeds the resultant data back into PHOENIX.

Stangl, Sarah↗
NASA NTRS1980

A clear-sky spectral solar radiation model for snow-covered mountainous terrain

A clear-sky spectral solar radiation model for direct and diffuse fluxes, combined with topographic calculations from digital terrain data, computes either incident, net, or reflected solar radiation at any point on a snow surface in mountainous terrain. The radiation may be integrated over any wavelength range from 250 to 5000 nm, or over any time step. Atmospheric attenuation parameters are ozone, water vapor, the Angstrom turbidity coefficient and exponent, and the absorptance to reflectance ratio of the atmospheric aerosols. The model derives these, from measurements which may contain both systematic and random errors, by finding the least squares solution to an overdetermined set of nonlinear equations. For calculations over a specified area, it employs table look-up procedures, so that computation speed for the spectral model approaches that for a lumped model. Thus it may be useful as part of a snow surface energy budget calculation over a drainage basin.

Dozier, J.↗
NASA NTRS1993

High-Flow, High-Molecular-Weight, Addition-Curing Polyimides

In developed series of high-flow PMR-type polyimide resins, 2, 2'-bis(trifluoromethyl)-4, 4'-diaminobiphenyl (BTDB) substituted for 1, 4-pheylenediamine in PMR-II formulation. Polyimides designated either as PMR-12F when nadic ester (NE) end caps used, or as V-CAP-12F when p-aminostyrene end caps used. High-molecular-weight, addition-curing polyimides based on BTBD and HFDE highly processable high-temperature matrix resins used to make composite materials with excellent retention of properties during long-term exposure to air at 650 degrees F or higher temperature. Furthermore, 12F addition-curing polyimides useful for electronic applications; fluorinated rigid-rod polyimides known to exhibit low thermal expansion coefficients as well as low absorption of moisture.

Chuang, Kathy C.↗
DOE OSTI2016

Property analysis and advanced manufacturing technique development for light water reactor annular composite fuel

The University of Florida (UF) has been developing a composite UO{sub 2}-Diamond Fuel design for water-cooled reactors that offers greatly increased thermal conductivity as measured at BOL. Currently, Diamond composite fuel pellets are being irradiated in the ATR to determine whether the thermal conductivity increase is maintained as a function of burnup. UF has further increased the benefits of this increased thermal conductivity of the additive UO{sub 2} fuel by implementing an annular pellet design. The central core material for our annular fuel design must have a high thermal conductivity, a high melting point, a low absorption cross section, a low coefficient of thermal expansion and a neutron thermal moderating capability, which will enhanced the reactivity and performance of the cored pellet. The chosen ZrC core material has a very high melting temperature of 3,700 Celsius degrees, a high thermal conductivity, a good moderating effect, and a low value of thermal expansion. UF has successfully manufactured UO{sub 2} annular pellets. The University of Florida (UF) team believes such an annular pellet can eliminate pellet cracking, reduce fission gas release by over 50% and reduce the maximum pellet temperature by between 300 to 600 Celsius degrees. It is believed that such a pellet design would tolerate a loss of coolant accident (LOCA). (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Charged particle transport coefficient challenges in high energy density plasmas

High energy density physics (HEDP) and inertial confinement fusion (ICF) research typically relies on computational modeling using radiation-hydrodynamics codes in order to design experiments and understand their results. These tools, in turn, rely on numerous charged particle transport and relaxation coefficients to account for laser energy absorption, viscous dissipation, mass transport, thermal conduction, electrical conduction, non-local ion (including charged fusion product) transport, non-local electron transport, magnetohydrodynamics, multi-ion-species thermalization, and electron-ion equilibration. In many situations, these coefficients couple to other physics, such as imposed or self-generated magnetic fields. Furthermore, how these coefficients combine are sensitive to plasma conditions as well as how materials are distributed within a computational cell. Uncertainties in these coefficients and how they couple to other physics could explain many of the discrepancies between simulation predictions and experimental results that persist in even the most detailed calculations. This paper reviews the challenges faced by radiation-hydrodynamics in predicting the results of HEDP and ICF experiments with regard to these and other physics models typically included in simulation codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗