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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Introduction of the Adding and Doubling Method for Solving Bateman Equations for Nuclear Fuel Depletion

This paper introduces and evaluates the Adding and Doubling Method (ADM) for solving the Bateman equations for depletion systems with varying numbers of nuclides and compares it to the Chebyshev Rational Approximation Method (CRAM), both implemented in the reactor physics analysis application Griffin. ADM, when applied to the Crank-Nicolson Finite Difference method, can produce results comparable in accuracy and precision to CRAM with comparable run times for systems with 35 or 297 nuclides. For systems with more than 300 nuclides, the matrix-matrix operations required by ADM are significantly more costly than the matrix-vector operations required by CRAM, making CRAM the more efficient method for systems with large numbers of nuclides. ADM is an accurate method that maintains other advantages over CRAM in that it does not depend on pre-generated coefficients or require complex number operations. ADM also manages to outperform CRAM by a factor of more than 250 in terms of run time for depletion systems that require multiple Bateman solves while the depletion matrix and time step size remain constant over all depletion intervals.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

A first implementation of analytic gradients for spinor-based relativistic equation-of-motion coupled-cluster singles and doubles method using an exact two-component Hamiltonian augmented with atomic mean-field spin–orbit integrals is reported. To demonstrate its applicability, we present calculations of equilibrium structures and harmonic vibrational frequencies for the electronic ground and excited states of the radium mono-amide molecule (RaNH 2 ) and the radium mono-methoxide molecule (RaOCH 3 ). Spin–orbit coupling is shown to quench Jahn–Teller effects in the first excited state of RaOCH 3 , resulting in a C 3v equilibrium structure. Furthermore, the calculations also show that the radium atoms in these molecules serve as efficient optical cycling centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Relativistic core–valence-separated equation-of-motion coupled-cluster singles and doubles method: Efficient implementation and benchmark calculations

An efficient implementation for the relativistic exact two-component core–valence-separated equation-of-motion coupled-cluster singles and doubles (X2C-CVS-EOM-CCSD) method is reported. The explicit exclusion of pure valence excitations in the EOM-CCSD excited-state eigenvalue equations significantly improves the efficiency for calculations of core-excited states. Benchmark relativistic CVS-EOM-CC calculations with systematic inclusion of relativistic, correlation, and basis-set effects are shown to provide highly accurate results for core ionized and excited states involving heavy atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Fracture Toughness of Thin Plates by the Double-Torsion Test Method

Double torsion testing can produce fracture toughness values without crack length measurement that are comparable to those measured via standardized techniques such as the chevron-notch, surface-crack-in-flexure and precracked beam if the appropriate geometry is employed, and the material does not exhibit increasing crack growth resistance. Results to date indicate that 8 < W/d < 80 and L/W > 2 are required if crack length is not considered in stress intensity calculations. At L/W = 2, the normalized crack length should be 0.35 < a/L < 0.65; whereas for L/W = 3, 0.2 < a/L < 0.75 is acceptable. In addition, the load-points need to roll to reduce friction. For an alumina exhibiting increasing crack growth resistance, values corresponding to the plateau of the R-curve were measured. For very thin plates (W/d > 80) nonlinear effects were encountered.

Salem, Jonathan A.↗
NASA NTRS1978

Study report on a double isotope method of calcium absorption

Some of the pros and cons of three methods to study gastrointestinal calcium absorption are briefly discussed. The methods are: (1) a balance study; (2) a single isotope method; and (3) a double isotope method. A procedure for the double isotope method is also included.

Source record↗
DOE OSTI2020

Low Temperature Aggregation Transitions in N3 and Y6 Acceptors Enable Double‐Annealing Method That Yields Hierarchical Morphology and Superior Efficiency in Nonfullerene Organic Solar Cells

Abstract Thermal transition of organic solar cells (OSCs) constituent materials are often insufficiently researched, resulting in trial‐and‐error rather than rational approaches to annealing strategies to improve domain purity to enhance the power conversion efficiency. Despite the potential utility, little is known about the thermal transitions of the modern high‐performance acceptors Y6 and N3. Here, by using an optical method, it is discovered that the acceptor N3 has a clear solid‐state aggregation transition at 82 °C. This unusually low transition not only explains prior optimization protocols, but the transition informs and enables a double‐annealing method that can fine‐tune aggregation and the device morphology. Compared with 16.6% efficiency for PM6:N3:PC 71 BM control devices, higher efficiency of 17.6% is obtained through the improved protocol. Morphology characterization with x‐ray scattering methods reveals the formation of a multilength scale morphology. Moreover, the double‐annealing method is illustrated and easily transferred and validated with Y6‐based devices, using the transition of Y6 at 102 °C. As a result, the PCE improved from 16.0% to 16.8%. Design of high‐performance acceptors with yet lower aggregation transitions might be required for OSCs to successfully transition to low thermal budget industrial processing methods where annealing temperatures on plastic substrates have to be kept low.

Qin, Yunpeng↗
DOE OSTI2021

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2 p and 3 p 1 h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Two datasets are better than one: method of double moments for 3D reconstruction in cryo-EM

Cryo-electron microscopy is a powerful imaging technique for reconstructing three-dimensional molecular structures from noisy tomographic projection images of randomly oriented particles. We introduce a new data fusion framework, termed the method of double moments, which reconstructs molecular structures from two instances of the second-order moment of projection images obtained under distinct orientation distributions: one uniform, the other non-uniform and unknown. We prove that these moments generically uniquely determine the underlying structure, up to a global rotation and reflection, and we develop a convex-relaxation-based algorithm that achieves accurate recovery using only second-order statistics. Our results demonstrate the advantage of collecting and modeling multiple datasets under different experimental conditions, illustrating that leveraging dataset diversity can substantially enhance reconstruction quality in computational imaging tasks.

Kam’s method↗
NASA NTRS2018

Terra and Aqua MODIS Intercomparison Using LEO-GEO Double Difference Method

The Moderate Resolution Imaging Spectroradiometer (MODIS) onboard the Terra and Aqua satellites havesuccessfully operated since their launch in 1999 and in 2002, providing more than 18 and 16 years ofcontinuous global observations, respectively. The inter-comparison between the two MODIS instruments can bevery supportive for the instrument calibration and uncertainty assessment. Aqua and Terra MODIS have almostidentical relative spectral response, spatial resolution, and dynamic range for each band. Therefore, a sitedependent correction for a sensor spectral band pair is not necessary for their comparison. However, Terra is inthe morning orbit with an equator crossing time of 10:30 am, and Aqua is in the afternoon orbit with equatorcrossing time of 1:30 pm. Consequently, there is a dearth of simultaneous nadir overpasses (SNOs)between the two satellites. Major challenges in cross-sensor comparison of instruments on different satellitesinclude differences in observation time, solar angle, and view angle over selected pseudo-invariant sites.In this work, the inter-comparisons of thermal emissive bands are performed over a pseudo-invariant target,using the observations from a sensor onboard a geostationary satellite as a bridge. Himawari8 was launched onOctober 7, 2014. The Advanced Himawari Imager (AHI) onboard Himawari8 can be used as a reference tobridge the comparison between Terra and Aqua MODIS. AHI has 16 channels; with spatial resolutions from 0.5km to 2 km at nadir and produces a full disk observations every 10 minutes. The band spectral coveragematchup, comparable spatial resolution and near-simultaneous observation between MODIS and AHI providefeasibility to implement a double difference method. This comparison method minimizes the impact of thedifference in observation time and solar angle. The comparison results will be used as an assessment for MODISinstrument calibration and will be helpful for future enhancement of the L1B product.

Himawari8↗
NASA NTRS1999

Semi-monolithic cavity for external resonant frequency doubling and method of performing the same

The fabrication of an optical cavity for use in a laser, in a frequency doubling external cavity, or any other type of nonlinear optical device, can be simplified by providing the nonlinear crystal in combination with a surrounding glass having an index of refraction substantially equal to that of the nonlinear crystal. The closed optical path in this cavity is formed in the surrounding glass and through the nonlinear crystal which lies in one of the optical segments of the light path. The light is transmitted through interfaces between the surrounding glass in the nonlinear crystal through interfaces which are formed at the Brewster-angle to minimize or eliminate reflection.

Hemmati, Hamid↗
NASA NTRS1988

An empirical model for polarized and cross-polarized scattering from a vegetation layer

An empirical model for scattering from a vegetation layer above an irregular ground surface is developed in terms of the first-order solution for like-polarized scattering and the second-order solution for cross-polarized scattering. The effects of multiple scattering within the layer and at the surface-volume boundary are compensated by using a correction factor based on the matrix doubling method. The major feature of this model is that all parameters in the model are physical parameters of the vegetation medium. There are no regression parameters. Comparisons of this empirical model with theoretical matrix-doubling method and radar measurements indicate good agreements in polarization, angular trends, and k sub a up to 4, where k is the wave number and a is the disk radius. The computational time is shortened by a factor of 8, relative to the theoretical model calculation.

Liu, H. L.↗
NASA NTRS1972

Solar system applications of Mie theory and of radiative transfer of polarized light

A theory of the multiple scattering of polarized light is discussed using the doubling method of van de Hulst. The concept of the Stokes parameters is derived and used to develop the form of the scattering phase matrix of a single particle. The diffuse reflection and transmission matrices of a single scattering plane parallel atmosphere are expressed as a function of the phase matrix, and the symmetry properties of these matrices are examined. Four matrices are required to describe scattering and transmission. The scattering matrix that results from the addition of two identical layers is derived. Using the doubling method, the scattering and transmission matrices of layers of arbitrary optical thickness can be derived. The doubling equations are then rewritten in terms of their Fourier components. Computation time is reduced since each Fourier component doubles independently. Computation time is also reduced through the use of symmetry properties.

Whitehill, L. P.↗
NASA NTRS2022

SNPP and N20 VIIRS Thermal Emissive Bands Calibration Comparison Using the GEO-LEO Double Difference Method

The VIIRS instruments onboard the SNPP and NOAA-20 satellites have identical spatial resolutions and the same spectral bands. Similar prelaunch tests and identical on-orbit calibration algorithms established the foundation for their consistent Earth measurements. Calibration assessment and consistency comparisons are useful to maintain their performance and measurement accuracy. Simultaneous nadir overpasses (SNO) between two satellites are commonly used for a direct calibration comparison between sensors. However, there are no SNO between SNPP and NOAA20. Hence, a reference sensor or Earth measurements are normally used to bridge the comparison. As a reference, we focus on the Advanced Baseline Imager (ABI) onboard the GOES-R series spacecraft and its application to the SNPP and NOAA-20 VIIRS comparison. GOES16 and GOES17are the first two satellites of the GOES-R series and were launched on November 19, 2016, and March 12, 2018, respectively. Their operational positions are on the equator with longitudes of 75.2° West over land and 137.2° West over ocean, respectively. The ABI is the primary imaging instrument of these spacecrafts for the Earth’s weather, oceans, and environment, with observations (every 10 minutes) that provide vast data for GEO-Low Earth orbit (LEO)and LEO-LEO comparisons utilizing it as an intermediate reference sensor. VIIRS and ABI have spectrally matched bands and can have simultaneous measurements over any selected site every day. The simultaneous measurements over the same site also have various scan angles. These features provide advantages for a VIIRS-to-ABI comparison. The spectral response function difference between instruments, sites selected, and view angles will have effects on the instrument measurements. Their impacts on the calibration comparison, including the use of double differences, will be discussed. By collecting VIIRS measurements over a large range of view angles, the view angle effect will also be investigated. The collection of an ample amount of data provides an advantage for statistical analyses and potential big data applications to sensor calibration assessments. This method can also be applied to other sensor calibration comparison and performance assessments, such as GOES16 and GOES17 ABI, and Terra and Aqua MODIS.

Tiejun Chang↗