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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Study of photoluminescence properties of thin films DR1

Fabrication of thin films DR1 have been carried out by the EFA-PDF (Electric Field-Assisted Physical Vapor Deposition) method to obtain films with parallel dipole arrangement. Molecular deposition process is performed by applying an electric field that is placed between the substrate ITO (Indium Tin Oxide) and copper mesh. The resulting films were characterized by using a spectrofluorometer. Analysis of the emission spectrum, indicate that DR1 molecules in the film oriented perpendicular to the substrate and arranged in parallel order (H-aggregate). As an effect, the peak of the emission spectrum appears stronger along with the increase of electric field strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Calculated vibrational states of ozone up to dissociation

A new accurate global potential energy surface for the ground electronic state of ozone [R. Dawes et al., J. Chem. Phys. 139, 201103 (2013)] was published fairly recently. The topography near dissociation differs significantly from previous surfaces, without spurious submerged reefs and corresponding van der Waals wells. This has enabled significantly improved descriptions of scattering processes, capturing the negative temperature dependence and large kinetic isotope effects in exchange reaction rates. The exchange reactivity was found to depend on the character of near-threshold resonances and their overlap with reactant and product wavefunctions, which in turn are sensitive to the potential. We present global “three-well” calculations of all bound vibrational states of three isotopic combinations of ozone ( 48 O 3 , 16 O 2 18 O, 16 O 2 17 O) for J = 0 and J = 1 with a focus on the character and density of highly excited states and discuss their impact on the ozone isotopic anomaly. The calculations were done using a parallel symmetry-adapted Lanczos method with the RV3 code. Some comparisons were made with results obtained with the improved relaxation method implemented in the Heidelberg multi-configuration time-dependent Hartree code.

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

An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices

With relevant chemical space growing larger and larger by the day, the ability to extend computational tractability over that larger space is of paramount importance in virtually all fields of science. The solution we aim to provide here for this issue is in the form of the generalized many-body expansion for building density matrices (GMBE-DM) based on the set-theoretical derivation with overlapping fragments, through which the energy can be obtained by a single Fock build. In combination with the purification scheme and the truncation at the one-body level, the DM-based GMBE(1)-DM-P approach shows both highly accurate absolute and relative energies for medium-to-large size water clusters with about an order of magnitude better than the corresponding energy-based GMBE(1) scheme. Simultaneously, GMBE(1)-DM-P is about an order of magnitude faster than the previously proposed MBE-DM scheme [F. Ballesteros and K. U. Lao, J. Chem. Theory Comput. 18, 179 (2022)] and is even faster than a supersystem calculation without significant parallelization to rescue the fragmentation method. For even more challenging systems including ion–water and ion–pair clusters, GMBE(1)-DM-P also performs about 3 and 30 times better than the energy-based GMBE(1) approach, respectively. In addition, this work provides the first overlapping fragmentation algorithm with a robust and effective binning scheme implemented internally in a popular quantum chemistry software package. Thus, GMBE(1)-DM-P opens a new door to accurately and efficiently describe noncovalent clusters using quantum mechanics.

Chemistry↗
DOE OSTI2025

Entanglement-enhanced ac magnetometry in the presence of Markovian noise

Entanglement is a resource to improve the sensitivity of quantum sensors. In an ideal case, using an entangled state as a probe to detect target fields, we can beat the standard quantum limit by which all classical sensors are bounded. However, since entanglement is fragile against decoherence, it is unclear whether entanglement-enhanced metrology is useful in a noisy environment. Its benefit is indeed limited when estimating the amplitude of dc magnetic fields under the effect of parallel Markovian decoherence, where the noise operator is parallel to the target field. In this paper, on the contrary, we show an advantage to using an entanglement over the classical strategy under the effect of parallel Markovian decoherence when we try to detect ac magnetic fields. We consider a scenario to induce a Rabi oscillation of the qubits with the target ac magnetic fields. Although we can, in principle, estimate the amplitude of the ac magnetic fields from the Rabi oscillation, the signal becomes weak if the qubit frequency is significantly detuned from the frequency of the ac magnetic field. We show that, by using the Greenberger-Horne-Zeilinger (GHZ) states, we can significantly enhance the signal of the detuned Rabi oscillation even under the effect of parallel Markovian decoherence. Further, our method is based on the fact that the interaction time between the GHZ states and ac magnetic fields scales as 1/L to mitigate the decoherence effect, where L is the number of qubits, which contributes to improving the bandwidth of the detectable frequencies of the ac magnetic fields. Our results pave the way for new applications of entanglement-enhanced ac magnetometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Time-dependent density functional theory with twist-averaged boundary conditions

Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, three-dimensional (3D) coordinate-space representation is used, and infinitedomain calculations are limited to a finite volume represented by a spatial box. For finite quantum systems (atoms, molecules, nuclei, hadrons), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. The finite-volume artifacts for finite systems can be practically cured by invoking an absorbing potential in a certain boundary region sufficiently far from the described system. However, such absorption cannot be applied in the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust), which suffer from unphysical effects stemming from a finite computational box used. Here, twist-averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent modes. We demonstrate that by using TABC, one can reduce finite-volume effects drastically without adding any additional parameters associated with absorption at large distances. Moreover, TABC are an obvious choice for time-dependent calculations for infinite systems. Furthermore, since TABC calculations for different twists can be performed independently, the method is trivially adapted to parallel computing.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Determination of deformations as a result of seismic loadings on two-dimensional reinforced concrete frame via terrestrial laser scanners

Parallel to the technological developments, methods of defining locational data are changing. Laser scanners bring new advantages to engineering measurements and geodesy. Terrestrial laser scanners, which have previously been used in map engineering, have become an alternative method of measurement, especially for terrestrial applications. A common characteristic of deformation measurements is the requirement to measure the location of sufficient reference and object points established on the monitored structure. The number of reference and object points is limited when using classical methods, but not when using a laser scanner. Due to the limitations of classical geodetic survey methods, such as difficulty of application, high costs and low production speed, the present study applied ground laser scanners to deformation monitoring. A two-dimensional (2D) deformation survey was made of a concrete frame placed on a loading wall. Cartesian coordinates, derived from survey and evaluations, were converted into a standard coordinate system using the Molodensky–Badekas 3D similarity transformation. Student’s t test has been used to determine whether it was significant with the difference of coordinates or not. The deformation amounts and directions obtained from the electronic tachymeter and ground laser scanners were found to be very similar.

42 ENGINEERING↗
DOE OSTI2016

Sci-Fri PM: Radiation Therapy, Planning, Imaging, and Special Techniques - 03: The Potential Benefit Of Esophageal Sparing During Palliative Radiotherapy For Lung Cancer

Puropose: Palliative radiotherapy is an effective technique to alleviate systems of disease burden in late-stage lung cancer patients. Previous randomized controlled studies demonstrated a survival benefit in patients with good performance status at radiation doses of 35Gy10 or greater but with an increased incidence of esophagitis. The objective of this planning study was to assess the potential impact of esophageal-sparing IMRT (ES-IMRT) compared to the current standard of care using parallel-opposed pair beams (POP). Methods: In this study, 15 patients with lung cancer treated to a dose of 30Gy in 10 fractions between August 2015 and January 2016 were identified. Radiation treatment plans were optimized using ES-IMRT by limiting the max esophagus point dose to 24Gy. Using published Lyman-Kutcher-Burman normal tissue complication probabilities (LKB-NTCP) models, both plans were evaluated for the likelihood of esophagitis (≥ grade 2) and pneumonitis (≥ grade 2). Results: Using ES-IMRT, the median esophageal and lung mean doses reduced from 16 and 8Gy to 7 and 7Gy, respectively. Using the LKB models, the theoretical probability of symptomatic esophagitis and pneumonitis reduced from 13 to 1%, and from 5 to 3%, respectively. The median NTD mean for the GTV and PTV of the clinically approved POP plans compared to the ES-IMRT plans were similar. Conclusions: Advanced radiotherapy techniques such as ES-IMRT may have clinical utility in reducing treatment-related toxicity in advanced lung cancer patients. Our data suggests that the rate of esophagitis can be reduced without compromising tumour control.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Parallel Element-based Algebraic Multigrid for H (c url ) and H (div) Problems Using the ParELAG Library

This paper presents the use of element-based algebraic multigrid (AMGe) hierarchies, implemented in the ParELAG (Parallel Element Agglomeration Algebraic Multigrid Upscaling and Solvers) library, to produce multilevel preconditioners and solvers for H (c url ) and H (div) formulations. ParELAG constructs hierarchies of compatible nested spaces, forming an exact de Rham sequence on each level. This allows the application of hybrid smoothers on all levels and AMS (Auxiliary-space Maxwell Solver) or ADS (Auxiliary-space Divergence Solver) on the coarsest levels, obtaining complete multigrid cycles. Numerical results are presented, showing the parallel performance of the proposed methods. As a part of the exposition, this paper demonstrates some of the capabilities of ParELAG and outlines some of the components and procedures within the library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

TuckerCompressMPI v. 1.0

As parallel computing trends towards the exascale, scientific data produced by high-fidelity simulations are growing increasingly massive. For instance, a simulation on a three-dimensional spatial grid with 512 points per dimension that tracks 64 variables per grid point for 128 time steps yields 8 TB of data. By viewing the data as a dense five-way tensor, we can compute a Tucker decomposition to find inherent low-dimensional multilinear structure, achieving compression ratios of up to 10000 on real-world data sets with negligible loss in accuracy. So that we can operate on such massive data, we present the first-ever distributed-memory parallel implementation for the Tucker decomposition, whose key computations correspond to parallel linear algebra operations, albeit with nonstandard data layouts. Our approach specifies a data distribution for tensors that avoids any tensor data redistribution, either locally or in parallel. This software provides a method for compressing large-scale multiway data.

Austin, Woody↗
DOE OSTI2016

FEL Simulation Using Distributed Computing

While simulation tools are available and have been used regularly for simulating light sources, the increasing availability and lower cost of GPU-based processing opens up new opportunities. This poster highlights a method of how accelerating and parallelizing code processing through the use of COTS software interfaces.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Multiscale Mathematics for Biomass Conversion to Renewable Hydrogen

Our two key accomplishments in the first three years were towards the development of, (1) a mathematically rigorous and at the same time computationally flexible framework for parallelization of Kinetic Monte Carlo methods, and its implementation on GPUs, and (2) spatial multilevel coarse-graining methods for Monte Carlo sampling and molecular simulation. A common underlying theme in both these lines of our work is the development of numerical methods which are at the same time both computationally efficient and reliable, the latter in the sense that they provide controlled-error approximations for coarse observables of the simulated molecular systems. Finally, our key accomplishment in the last year of the grant is that we started developing (3) pathwise information theory-based and goal-oriented sensitivity analysis and parameter identification methods for complex high-dimensional dynamics and in particular of nonequilibrium extended (high-dimensional) systems. We discuss these three research directions in some detail below, along with the related publications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Real-Time Boundary-Layer Profiling at the Southern Great Plains Field Campaign Report

The National Research Council (NRC 2009, 2010) has argued that the nation needs to establish a boundary-layer profiling network across the conterminous United States (CONUS). These observations would benefit a wide range of applications including short-term severe weather forecasting by providing better initial conditions for weather prediction models (Wulfmeyer et al. 2015). While active remote sensors like Raman lidars (e.g., Turner et al. 2016) and differential absorption lidars (e.g., Spuler et al. 2015) are able to provide high-temporal-and-vertical-resolution profiles of water vapor and temperature from the ground, these systems are not yet available commercially. Passive remote-sensing systems, such as multi-channel microwave radiometers and infrared spectrometers, are commercially available and can provide retrieved profiles of temperature and humidity (e.g., Löhnert et al. 2009; Blumberg et al. 2015). These passive thermodynamic profiling systems are certainly a candidate for a possible boundary-layer network. Radio acoustic sounding systems (RASS), coupled with either a radar or sodar, can provide partial profiles of virtual temperature and are another option. However, the RASS signal is audible and considered by many to be annoying, and strong winds blow the acoustic signal away from the radar and greatly hamper its maximum vertical range. Three basic ground-based remote sensing technologies are used for wind profiling. All of these are active remote sensors that take advantage of a Doppler-shifted signal along different radial directions to determine the wind speed and direction. The three approaches are sodar (which uses pulses of sonic energy), radar (pulses of microwave energy), or lidar (pulses of laser energy). All three methods use either plane-parallel-indicator (PPI; constant elevation) scans that are analyzed with a velocity-azimuth display (VAD) technique or Doppler beam-swinging observing strategies, which are then analyzed to provide the horizontal wind speed and direction profiles as a function of range.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

On ParELAG's Parallel Element-based Algebraic Multigrid and its MFEM Miniapps for H(curl) and H(div) Problems: a report including lowest and next to the lowest order numerical results

This paper presents the utilization of element-based algebraic multigrid (AMGe) hierarchies, implemented in the ParELAG (Parallel Element Agglomeration Algebraic Multigrid Upscaling and Solvers) library, to produce multilevel preconditioners and solvers for H(curl) and H(div) formulations. This involves the construction of hierarchies of compatible nested spaces, forming an exact de Rham sequence on each level. This allows the application of hybrid smoothers on all levels and AMS (Auxiliary-space Maxwell Solver) or ADS (Auxiliary-space Divergence Solver) on the coarsest levels, obtaining complete multigrid cycles. Numerical results are presented, showing the parallel performance of the proposed methods. As a part of the exposition, this paper demonstrates some of the capabilities of ParELAG and outlines some of the components and procedures within the library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Characterization of flow recirculation zones at the Perdigão site using multi-lidar measurements

Because flow recirculation can generate significant amounts of turbulence, it can impact the success of wind energy projects. This study uses unique Doppler lidar observations to quantify occurrences of flow recirculation on lee sides of ridges. An extensive dataset of observations of flow over complex terrain is available from the Perdigão 2017 field campaign over a period of 3 months. The campaign site was selected because of the unique terrain feature of two nearly parallel ridges with a valley-to-ridge-top height difference of about 200 m and a ridge-to-ridge distance of 1.4 km. Six scanning Doppler lidars probed the flow field in several vertical planes orthogonal to the ridges using range–height indicator scans. With this lidar setup, we achieved vertical scans of the recirculation zone at three positions along two parallel ridges. We construct a method to identify flow recirculation zones in the scans, as well as define characteristics of these zones. According to our data analysis, flow recirculation, with reverse flow wind speeds greater than 0.5 m s -1 , occurs over 50 % of the time when the wind direction is perpendicular to the direction of the ridges. Atmospheric conditions, such as atmospheric stability and wind speed, affect the occurrence of flow recirculation. Flow recirculation occurs more frequently during periods with wind speeds above 8 m s -1 . Recirculation within the valley affects the mean wind and turbulence fields at turbine heights on the downwind ridge in magnitudes significant for wind resource assessment.

17 WIND ENERGY↗
DOE OSTI2019

Reverse-Mode Algorithmic Differentiation of an OpenMP-Parallel Compressible Flow Solver

y Reverse-mode algorithmic differentiation (AD) is an established method for obtaining adjoint derivatives of computer simulation applications. In computational fluid dynamics (CFD), adjoint derivatives of a cost function output such as drag or lift with respect to design parameters such as surface coordinates or geometry control points are a key ingredient for shape optimization, uncertainty quantification and flow control. The computational cost of CFD applications and their derivatives makes it essential to use high-performance computing hardware efficiently, including multi- and many-core architectures. Nevertheless, OpenMP is not supported in most AD tools, and previously shown methods achieve poor scalability of the derivative code. We present the AD of an OpenMP-parallelized finite volume compressible flow solver for unstructured meshes. Our approach enables us to reuse the parallelization of the original code in the computation of adjoint derivatives. The method works by identifying code segments that can be differentiated in reverse-mode without changing their memory access pattern. The OpenMP parallelization is integrated into the derivative code during the build process in a way that is robust to modifications of the original code and independent of the OpenMP support of the differentiation tool. We show the scalability of our adjoint CFD solver on test cases ranging from thousands to millions of finite volume mesh cells on CPUs with up to 16 threads as well as on an Intel XeonPhi card with 236 threads. We demonstrate that our approach is more practical to implement for production-sized CFD codes and produces more efficient adjoint derivative code than previously shown AD methods.

Huckelheim, Jan↗
DOE OSTI2021

Data processing methods and data acquisition for samples larger than the field of view in parallel-beam tomography

Parallel-beam tomography systems at synchrotron facilities have limited field of view (FOV) determined by the available beam size and detector system coverage. Scanning the full size of samples bigger than the FOV requires various data acquisition schemes such as grid scan, 360-degree scan with offset center-of-rotation (COR), helical scan, or combinations of these schemes. Though straightforward to implement, these scanning techniques have not often been used due to the lack of software and methods to process such types of data in an easy and automated fashion. The ease of use and automation is critical at synchrotron facilities where using visual inspection in data processing steps such as image stitching, COR determination, or helical data conversion is impractical due to the large size of datasets. Here, we provide methods and their implementations in a Python package, named Algotom, for not only processing such data types but also with the highest quality possible. The efficiency and ease of use of these tools can help to extend applications of parallel-beam tomography systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Final Scientific/Technical Report

A variety of calcifying organisms produce a transient or metastable amorphous calcium carbonate (ACC) precursor phase that is assembled and subsequently transformed into a crystalline biomineral, typically calcite or aragonite. The complex shapes, hierarchical structures, and unique physical properties of the biominerals that result from this calcification pathway have stimulated interest in adapting these concepts for the design and creation of bio-inspired functional materials in the laboratory. ACC also forms as a reactive precursor in diverse inorganic systems and is likely to play a much broader role in calcium carbonate formation. Knowledge of the structure, composition, and behavior of this metastable phase is critical for establishing a structural and mechanistic framework for calcium carbonate formation and its role in biogeochemical processes, including carbon cycling. Minor additives, such as magnesium, phosphorus, and organic macromolecules, are known to play important roles in controlling ACC stability, transformation kinetics, and selection of final crystalline polymorph. Molecular water also occurs in many types of ACC and is thought to play a structural role in its stability and transformation behavior. One of the major challenges that remain unresolved is identification of the structural basis for the role of these minor additives and molecular water. The absence of long-range order in ACC, and other amorphous phases, has posed a challenge for study by techniques commonly used for crystalline solids. Preliminary studies in our group show that the combination of two techniques, synchrotron X-ray-based pair distribution function (PDF) analysis and nuclear magnetic resonance (NMR) spectroscopy can provide entirely new insight to structural properties of synthetic ACC over length scales that are most relevant for understanding its transformation properties. Building on preliminary experiments, we propose a systematic study of synthesis, structure, and transformation behavior in abiotic systems. The work will specifically address the influence of phosphate as a minor additive. PDF analysis will utilize total X-ray scattering data collected at synchrotron facilities optimized for this method and will provide direct characterization of the short- and intermediate-range structure of ACC synthesized under controlled conditions. Parallel computational work using reverse Monte Carlo methods will allow structural models to be constructed for a more complete analysis of PDF results. NMR spectroscopy, using a variety of single- and double-resonance techniques, will provide information on H and CO3 components, including dynamical properties, and their relationship to stabilizing additives. PDF and NMR results will be complemented by parallel studies using X-ray absorption and FT-IR spectroscopy to allow direct comparison to previous studies. These techniques will be used to follow the transformation of different ACC samples, with specific additives, to crystalline phases under controlled condition (e.g., relative humidity). This work will provide the structural and mechanistic basis for understanding ACC stability, its transformation behavior, and the factors that govern polymorph selection. This new insight will directly benefit researchers in diverse fields, as well as adding to the framework of knowledge for understanding and controlling calcium carbonate formation in natural and engineered systems.

58 GEOSCIENCES↗