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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 991 records · Page 55

Embedding non-collinear two-component electronic structure in a collinear quantum environment

Spin-containing materials are important for spintronic applications. In this work, we present a computational framework to embed nonrelativistic, two-component calculations in a one-component environment. In this framework, both embedding scalar potential and magnetic field can be included to describe the interaction between quantum subsystems. In this current development, a generalized Kohn-Sham density functional theory electronic structure is embedded in unrestricted Kohn-Sham density functional theory. Two test systems are studied, specifically: a Li3 on a closed-shell He lattice and a Li3 on a He lattice containing a Li atom defect. The noncollinearity of Li3 is unaffected upon embedding in a closed-shell environment through the scalar potential embedding. However, the open-shell nature of the Li atom defect introduces an effective magnetic field that couples to the magnetic components of the generalized Kohn-Sham Hamiltonian. These results show that noncollinear quantum embedding in an open-shell collinear environment may modify the spin structure of the embedded system. The formalism developed herein may serve as a useful tool in the modeling of inhomogeneous magnetic fields in two-component calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scaling and merging time-resolved pink-beam diffraction with variational inference

Time-resolved x-ray crystallography (TR-X) at synchrotrons and free electron lasers is a promising technique for recording dynamics of molecules at atomic resolution. While experimental methods for TR-X have proliferated and matured, data analysis is often difficult. Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners. Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI). However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal. In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal. We present a strategy to extract high signal-to-noise changes in electron density from these data. Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model. We expect this case study will serve as a practical example for how others may deploy VI in order to analyze their time-resolved diffraction data.

47 OTHER INSTRUMENTATION↗

Laser speckle contrast imaging of skin blood perfusion responses induced by laser coagulation

We report application of laser speckle contrast imaging (LSCI), i.e., a fast imaging technique utilising backscattered light to distinguish such moving objects as red blood cells from such stationary objects as surrounding tissue, to localise skin injury. This imaging technique provides detailed information about the acute perfusion response after a blood vessel is occluded. In this study, a mouse ear model is used and pulsed laser coagulation serves as the method of occlusion. We have found that the downstream blood vessels lacked blood flow due to occlusion at the target site immediately after injury. Relative flow changes in nearby collaterals and anastomotic vessels have been approximated based on differences in intensity in the nearby collaterals and anastomoses. We have also estimated the density of the affected downstream vessels. Laser speckle contrast imaging is shown to be used for highresolution and fast-speed imaging for the skin microvasculature. It also allows direct visualisation of the blood perfusion response to injury, which may provide novel insights to the field of cutaneous wound healing. (laser biophotonics)

60 APPLIED LIFE SCIENCES↗

Disconnecting structure and dynamics in glassy thin films

Nanometrically thin glassy films depart strikingly from the behavior of their bulk counterparts. We investigate whether the dynamical differences between a bulk and thin film polymeric glass former can be understood by differences in local microscopic structure. Machine learning methods have shown that local structure can serve as the foundation for successful, predictive models of particle rearrangement dynamics in bulk systems. By contrast, in thin glassy films, we find that particles at the center of the film and those near the surface are structurally indistinguishable despite exhibiting very different dynamics. Next, we show that structure-independent processes, already present in bulk systems and demonstrably different from simple facilitated dynamics, are crucial for understanding glassy dynamics in thin films. Our analysis suggests a picture of glassy dynamics in which two dynamical processes coexist, with relative strengths that depend on the distance from an interface. Here, one of these processes depends on local structure and is unchanged throughout most of the film, while the other is purely Arrhenius, does not depend on local structure, and is strongly enhanced near the free surface of a film.

36 MATERIALS SCIENCE↗

Axiology

Axions might play a crucial role for the solution of the strong CP problem and explanation of cold dark matter in the universe. In addition they may find applications in the formulation of inflationary models for the early universe and can serve as candidates for quintessence. We show that all these phenomena can be described within a single framework exhibiting a specific pattern of mass scales: the axionic see-saw. We also discuss the role of supersymmetry (susy) in this axionic system in two specific examples: weak scale susy in the (multi) TeV range and tele-susy with a breakdown scale coinciding with the decay constant of the QCD axion: f{sub a} ∼ 10{sup 11}–10{sup 12} GeV.

79 ASTRONOMY AND ASTROPHYSICS↗

Peculiar spectral statistics of ensembles of trees and star-like graphs

In this paper we investigate the eigenvalue statistics of exponentially weighted ensembles of full binary trees and p-branching star graphs. We show that spectral densities of corresponding adjacency matrices demonstrate peculiar ultrametric structure inherent to sparse systems. In particular, the tails of the distribution for binary trees share the \Lifshitz singularity" emerging in the onedimensional localization, while the spectral statistics of p-branching star-like graphs is less universal, being strongly dependent on p. The hierarchical structure of spectra of adjacency matrices is interpreted as sets of resonance frequencies, that emerge in ensembles of fully branched tree-like systems, known as dendrimers. However, the relaxational spectrum is not determined by the cluster topology, but has rather the number-theoretic origin, re ecting the peculiarities of the rare-event statistics typical for one-dimensional systems with a quenched structural disorder. The similarity of spectral densities of an individual dendrimer and of ensemble of linear chains with exponential distribution in lengths, demonstrates that dendrimers could be served as simple disorder-less toy models of one-dimensional systems with quenched disorder.

97 MATHEMATICS AND COMPUTING↗

Probing spin-isospin excitations in proton-rich nuclei via the C 11 ( p , n ) N 11 reaction

Tracking the evolution of nuclear properties away from stability serves as a valuable test for nuclear models. In the present work, the (p,n) charge-exchange reaction was used to test the extraction of β- Gamow-Teller transition strengths, B(GT), from proton-rich unstable isotopes, and the resulting B(GT) values were compared to shell-model and ab-initio calculations. The 11 C(p,n) 11 N reaction was measured in inverse kinematics at 95 MeV/u at the National Superconducting Cyclotron Laboratory (NSCL). The B(GT) values to the $\frac{1^-}{2}$ state at 0.73 MeV and the $\frac{3^-}{2}$ state at 2.86 MeV in 11 N were determined to be 0.18(1) stat (3) sys and 0.18(1) stat (4) sys , respectively. These results are consistent with shell-model calculations using the wbp interaction after introducing a phenomenological quenching factor and with ab initio variational Monte Carlo calculations using the NV2 + 3Ia * NN and 3N interactions without any scaling. Additionally, this result is consistent with the B(GT) values extracted from mirror 11 B(n,p) and 11 B(t, 3 He) reactions. In conclusion, this experiment demonstrates the feasibility of using the (p,n) probe in inverse kinematics to extract B(GT) from proton-rich nuclei, although improved background suppression will be important in future experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Contribution of nuclear excitation electromagnetic form factors in C 12 and O 16 to the Coulomb sum rule

We report on empirical parametrizations of longitudinal and transverse nuclear excitation electromagnetic form factors in 12 C and 16 O. We extract the contribution of nuclear excitations to the normalized inelastic Coulomb sum rule [S L (q)] as a function of momentum transfer q and find that it is significant (0.29 ± 0.030 at q = 0.22 GeV). The total contributions of nuclear excitations to S L (q) in 12 C and 16 O are found to be equal within uncertainties. Since the cross sections for nuclear excitations are significant, the radiative tails from nuclear excitations should be included in precise calculations of radiative corrections to quasielastic electron scattering at low q and deep-inelastic electron scattering at large energy transfers ν. The parametrizations also serve as a benchmark in testing theoretical modeling of cross sections for excitation of nuclear states in electron and neutrino interactions on nuclear targets at low energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO 2

This work presents the first-principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an iterative solution of the Pierels-Boltzmann transport equation. We have used the non perturbative Green’s function methodology to compute the phonon- point defect scattering rates that consider the local distortion around the point defect, including the mass difference changes, interatomic force constants, and structural relaxation near the point defects. The point defects considered in this work include the vacancy of thorium ($V$ $TH$ ) and oxygen ($V$ $O$ ), substitutions of helium ($He$ $Th$ ), krypton ($Kr$ $Th$ ), zirconium ($Zr$ $Th$ ), iodine ($I$ $Th$ ) and xenon ($Xe$ $Th$ ) in the thorium site, and the three different configurations of the Schottky defects. The results of the phonon-defect scattering rate reveal that, among all the considered intrinsic defects, the thorium vacancy and helium substitution in the thorium site scatter the phonon most due to the substantial changes in the force constant and structural distortions. The scattering of phonons due to the substitutional defects unveils that the zirconium atom scatters phonons the least, followed by xenon, iodine, krypton, and helium. This is contrary to the intuition that the scattering strength follows $He$ $Th$ > $Kr$ $Th$ > $Zr$ $Th$ > $I$ $Th$ > $Xe$ $Th$ based on the mass difference. This striking difference in the zirconium phonon scattering is due to the local chemical environment changes. Zirconium is an electropositive element with valency similar to thorium and, therefore, can bond with the oxygen atoms, thus creating less force constant variance compared to iodine, an electronegative element noble gas helium, xenon, and krypton. In conclusion, these results can serve as the benchmark for the analytical models and help the engineering-scale modeling effort for nuclear design.

36 MATERIALS SCIENCE↗

Probabilistic Power Flow Based on a Gaussian Process Emulator

In this letter, a novel Gaussian process emulator is proposed, for the first time, to conduct the probabilistic power-flow calculation. Based on Bayesian inference, a Gaussian process emulator is trained and served as a nonparametric, reduced-order model of the nonlinear power-flow model. This emulator has allowed us to evaluate the time-consuming power-flow solver at the sampled values with a negligible computational cost. The simulations reveal the excellent performance of this method.

42 ENGINEERING↗

Analytical Models of Frequency and Voltage in Large-Scale All-Inverter Power Systems

Low-order frequency response models for power systems have a decades-long history in optimization and control problems such as unit commitment, economic dispatch, and wide-area control. With a few exceptions, these models are built upon the Newtonian mechanics of synchronous generators, assuming that the frequency dynamics across a system are approximately homogeneous, and assume the dynamics of nodal voltages for most operating conditions are negligible, and thus are not directly computed at all buses. As a result, the use of system frequency models results in the systematic underestimation of frequency minimum nadir and maximum RoCoF, and provides no insight into the reactive power-voltage dynamics. This paper proposes a low-order model of both frequency and voltage response in grid-forming inverter-dominated power systems. The proposed model accounts for spatial-temporal variations in frequency and voltage behavior across a system and as a result, demonstrates the heterogeneity of frequency response in future renewable power systems. Electromagnetic transient (EMT) simulations are used to validate the utility, accuracy, and computational efficiency of these models, setting the basis for them to serve as fast, scalable alternatives to EMT simulation, especially when dealing with very large-scale systems, for both planning and operational studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Systemic structural modular generalization of the crystallography of bound water applied to study the mechanisms of processes in biosystems at the atomic and molecular level

The main reasons of the modern scientific revolution, one of the consequences of which are nanotechnologies and the development of interdisciplinary overall natural science (which can build potentially possible atomic structures and study the mechanisms of the processes occurring in them), are considered. The unifying role of crystallography in the accumulation of interdisciplinary knowledge is demonstrated. This generalization of crystallography requires the introduction of a new concept: a module which reflects the universal condition for stability of all real and potential and equilibrium and nonequilibrium structures of matter (their connectivity). A modular generalization of crystallography covers all forms of solids, including the structure of bound water (a system-forming matrix for the self-organization and morphogenesis of hierarchical biosystems which determines the metric selection of all other structural components of these systems). A dynamic model of the water surface layer, which serves as a matrix in the formation of Langmuir monolayers and plays a key role in the occurrence of life on the Earth, is developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Verification of a rapid mooring and foundation design tool

Marine renewable energy devices require mooring and foundation systems that suitable in terms of device operation and are also robust and cost effective. In the initial stages of mooring and foundation development a large number of possible configuration permutations exist. Filtering of unsuitable designs is possible using information specific to the deployment site (i.e. bathymetry, environmental conditions) and device (i.e. mooring and/or foundation system role and cable connection requirements). The identification of a final solution requires detailed analysis, which includes load cases based on extreme environmental statistics following certification guidance processes. Static and/or quasi-static modelling of the mooring and/or foundation system serves as an intermediate design filtering stage enabling dynamic time-domain analysis to be focused on a small number of potential configurations. Mooring and foundation design is therefore reliant on logical decision making throughout this stage-gate process. The open-source DTOcean (Optimal Design Tools for Ocean Energy Arrays) Tool includes a mooring and foundation module, which automates the configuration selection process for fixed and floating wave and tidal energy devices. As far as the authors are aware, this is one of the first tools to be developed for the purpose of identifying potential solutions during the initial stages of marine renewable energy design. While the mooring and foundation module does not replace a full design assessment, it provides in addition to suitable configuration solutions, assessments in terms of reliability, economics and environmental impact. This article provides insight into the solution identification approach used by the module and features the verification of both the mooring system calculations and the foundation design using commercial software. Several case studies are investigated: a floating wave energy converter and several anchoring systems. It is demonstrated that the mooring and foundation module is able to provide device and/or site developers with rapid mooring and foundation design solutions to appropriate design criteria.

42 ENGINEERING↗

1993 Salt Lake City Household Travel Diary Survey

The purpose of the Salt Lake City Household Travel Diary Survey was to gather detailed information about current travel habits in Utah, to serve as the basis for future travel modeling activities, and to inform regional and statewide transportation planning. The survey sampled residents from Weber, Davis, Salt Lake, and Utah counties only. Along with travel data, the survey collected demographic and socioeconomic characteristics for 3,082 households and 8,333 participants.

1Hz data↗

Groundwater elevation data for monitoring wells within the East and Taylor River basins, Colorado (USA)

This dataset is comprised of temporal variations in groundwater elevation data for the 24 monitoring wells located throughout the East River watershed. Seasonal to annual variations in groundwater elevations are a critical property of mountainous watersheds needed to understand both hydrological and below ground biogeochemical processes. Such data serve as a critical constraint for numerical models describing coupled groundwater-surface water behavior within the watershed. Additionally, the offset between the maximum and minimum groundwater elevations defines the extent of the bedrock weathering zone, with annual excursions in the groundwater hydrographic (i.e., the rising and falling hydrographic limbs) imposing primary controls on bedrock saturation state and redox conditions that govern biogeochemical reactions impacting nitrogen, carbon, and metals cycling. Manufacturer-specific software is used to download pressure data from each transducer, with broadly available spreadsheet software (e.g. Microsoft Excel) used to convert temporal variations in water pressure to elevations in units of meters above mean sea level. As additional monitoring wells are installed within the East River watershed and new groundwater monitoring wells are installed in the Taylor River watershed, temporal groundwater elevation data will be included as a part of this master dataset. Details regarding the metadata associated with each monitoring well location, including well depths, screened intervals, well location coordinates, and bedrock type, are included, as is a standard operating procedure for generating groundwater elevation data from water pressure values recorded by the pressure transducers. This dataset includes: (1) a zip file (East_River_Watershed_Compiled_Groundwater_Elevation_Data_Plots.zip), containing (a) PNG of groundwater hydrographs, (b) a CSV file with groundwater elevation data, and (c) CSV file containing metadata organized by location; (2) an Excel file (East_River_Watershed_Compiled_Groundwater_Elevation_Data_Plots.xlsx) with the groundwater elevation data, groundwater hydrographs, and metadata organized by location; (3) a Word file (Groundwater_elevation_data_protocols.docx) and a PDF file version (Groundwater_elevation_data_protocols.pdf) containing field protocols and methods; (4) a location metadata (locations.csv) file; (5) a file level metadata (flmd.csv); and (6) data dictionary (dd.csv) file.This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗

DAKOTA : a multilevel parallel object-oriented framework for design optimization, parameter estimation, uncertainty quantification, and sensitivity analysis.

The DAKOTA (Design Analysis Kit for Optimization and Terascale Applications) toolkit provides a flexible and extensible interface between simulation codes and iterative analysis methods. DAKOTA contains algorithms for optimization with gradient and nongradient-based methods; uncertainty quantification with sampling, reliability, and stochastic expansion methods; parameter estimation with nonlinear least squares methods; and sensitivity/variance analysis with design of experiments and parameter study methods. These capabilities may be used on their own or as components within advanced strategies such as surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty. By employing object-oriented design to implement abstractions of the key components required for iterative systems analyses, the DAKOTA toolkit provides a flexible and extensible problem-solving environment for design and performance analysis of computational models on high performance computers. This report serves as a theoretical manual for selected algorithms implemented within the DAKOTA software. It is not intended as a comprehensive theoretical treatment, since a number of existing texts cover general optimization theory, statistical analysis, and other introductory topics. Rather, this manual is intended to summarize a set of DAKOTA-related research publications in the areas of surrogate-based optimization, uncertainty quantification, and optimization under uncertainty that provide the foundation for many of DAKOTA's iterative analysis capabilities.

99 GENERAL AND MISCELLANEOUS↗

Fish Bioaccumulation Studies Associated with the Kingston Fly Ash Spill, Spring 2009 – Fall 2010

In December 2008, an ash dike at the Tennessee Valley Authority (TVA) Kingston Fossil Plant ruptured, releasing over one billion gallons of coal fly ash into the Emory and Clinch Rivers. Coal fly ash may contain several contaminants of concern, but of these selenium (Se) and arsenic (As) have been highlighted because of their toxicity and tendency to bioaccumulate in aquatic food chains. To assess the potential impact of the spilled fly ash on humans and the environment, a comprehensive biological and environmental monitoring program was established, for which resident aquatic organisms (among other sample media) are collected to determine contaminant exposure and evaluate the risk to humans and wildlife. Studies on bioaccumulation and fish health are major components of the TVA Biological Monitoring Program for the Kingston fly ash project. These studies were initiated in early Spring 2009 for the purposes of: (1) documenting the levels of fly ash-associated metals in various tissues of representative sentinel fish species in the area of the fly ash spill, (2) determining if exposure to fly ash-associated metals causes short, intermediate, or long-term health effects on these sentinel fish species, (3) assessing if there are causal relationships between exposure (to metals) and effects on fish, (4) evaluating, along with information regarding other ecological and physicochemical studies, the nature and route of contaminant transfer though food chains into higher level consumers, (5) providing important information for the Ecological Risk Assessment (ERA) for the Kingston fly ash project, and (6) serving as an important technology transfer or model study focused on how to best evaluate the environmental effects of fly ash, not only at the Kingston site, but also at sites on other aquatic systems where coal-fired generating stations are located. This report summarizes the bioaccumulation results from the first two years of study after the fly ash spill, including four seasonal collections: Spring 2009, Fall 2009, Spring 2010, and Fall 2010. Both the Spring and Fall studies have focused on 3-4 sentinel fish species that represent different feeding habits, behaviors, and home ranges. In addition to bioaccumulation studies, the Spring investigations also included evaluation of fish health and reproductive integrity on the same fish used for bioaccumulation. Two associated reports present the fish health (Adams et al 2012) and reproductive studies (Greeley et al 2012) conducted in 2009 and 2010. The fish health study conducted in conjunction with the bioaccumulation and reproductive study is critical for assessing and evaluating possible causal relationships between contaminant exposure (bioaccumulation) and the response of fish to exposure as reflected by the various measurements of fish health. This report emphasizes evaluation of arsenic and selenium bioaccumulation in fish and consists of four related studies (Sections 2-5) including, (1) bioaccumulation in liver and ovaries, (2) bioaccumulation in whole body gizzard shad (Dorosoma cepedianum), (3) bioaccumulation in muscle tissue or fillets, and (4) a reconstruction analysis which establishes the relationship between selenium in muscle tissue and that of the whole body of bluegill (Lepomis machrochirus). Metals other than arsenic and selenium are evaluated separately in Section 6. This report focuses on selenium and arsenic for the following reasons: (1) based on baseline studies conducted in early 2009 in the Emory and Clinch River, only two potentially fly-ash related metals, selenium and arsenic, appeared to be elevated above background or reference levels, (2) selenium and arsenic are two of the metals in coal ash that are known to bioaccumulate and cause toxicity in wildlife, and (3) based on bioaccumulation studies of bluegill and carp (Cyprinus carpio) in the Stilling Pond during Spring 2009, which would represent a worst case situation for metal bioaccumulation, selenium and arsenic were the only two metals consistently elevated above background levels in fish. Each of the four selenium and arsenic evaluations presented in this report include an approach section, a results section which addresses primarily spatial and temporal patterns in bioaccumulation, an interpretation and discussion section, and a synthesis section which provides the main summary points of each study. Other metals in fish from near the spill site are evaluated by comparison with reference sites and evaluation of spatial and temporal trends. Statistical approaches to data analysis will be conducted after the third year of bioaccumulation monitoring when there is a larger n size available for analysis, there has been sufficient time for food-chain driven bioaccumulation (2009 data was likely closer to pre-spill exposures), and data correction factors for selenium and mercury (because of poor analytical recoveries for some samples) have been fully codified by the study team.

01 COAL, LIGNITE, AND PEAT↗

Exploiting the Use of Social Networking to Facilitate Collaboration in the Scientific Community

The goal of this project was to exploit social networking to facilitate scientific collaboration. The project objective was to research and identify scientific collaboration styles that are best served by social networking applications and to model the most effective social networking applications to substantiate how social networking can support scientific collaboration. To achieve this goal and objective, the project was to develop an understanding of the types of collaborations conducted by scientific researchers, through classification, data analysis and identification of unique collaboration requirements. Another technical objective in support of this goal was to understand the current state of technology in collaboration tools. In order to test hypotheses about which social networking applications effectively support scientific collaboration the project was to create a prototype scientific collaboration system. The ultimate goal for testing the hypotheses and research of the project was to refine the prototype into a functional application that could effectively facilitate and grow collaboration within the U.S. Department of Energy (DOE) research community.

99 GENERAL AND MISCELLANEOUS↗