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At least 487 records · Page 27

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DOE OSTI2017

Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach

We develop a new first-principles approach to predict and understand rates of singlet fission with an ab initio Green's-function formalism based on many-body perturbation theory. Starting with singlet and triplet excitons computed from a GW plus Bethe-Salpeter equation approach, we calculate the exciton--bi-exciton coupling to lowest order in the Coulomb interaction, assuming a final state consisting of two non-interacting spin-correlated triplets with finite center-of-mass momentum. For crystalline pentacene, symmetries dictate that the only purely Coulombic fission decay from a bright singlet state requires a final state consisting of two inequivalent nearly degenerate triplets of nonzero, equal and opposite, center-of-mass momenta. For such a process, we predict a singlet lifetime of 40 to 150 fs, in very good agreement with experimental data, indicating that this process can dominate singlet fission in crystalline pentacene. As a result, our approach is general and provides a framework for predicting and understanding multiexciton interactions in solids.

36 MATERIALS SCIENCE↗

DOE OSTI2015

SU-D-204-07: Comparison of AAPM TG150 Draft Image Receptor Tests with Vendor Automated QC Tests for Five Mobile DR Units

Purpose: To determine the consistency of digital detector (DR) tests recommended by AAPM TG150 and tests provided by commercially available DirectView Total Quality Tool (TQT). Methods: The DR tests recommended by the TG150 Detector Subgroup[1] were performed on 4 new Carestream DRX-Revolution and one Carestream DRX1C retrofit of a GE AMX-4 that had been in service for three years. After detector calibration, flat-field images plus images of two bar patterns oriented parallel and perpendicular to the A-C axis, were acquired at conditions recommended by TG150. Raw images were harvested and then analyzed using a MATLAB software previously validated[2,3,4]. Data were analyzed using ROIs of two different dimensions: 1) 128 x 128 ROIs matching the detector electronics; and 2) 256 x 256 ROIs, each including 4 adjacent smaller ROIs. TG150 metrics from 128 x 128 ROIs were compared to TQT metrics, which are also obtained from 128 x 128 ROIs[5]. Results: The results show that both TG150 and TQT measurements were consistent among these detectors. Differences between TG150 and TQT values appear systematic. Compared with 128 x 128 ROIs, noise and SNR non-uniformity were lower with 256 x 256 ROIs, although signal non-uniformity was similar, indicating detectors were appropriately calibrated for gain and offset. MTF of the retrofit unit remained essentially the same between 2012 and 2015, but was inferior to the new units. The older generator focal spot is smaller (0.75mm vs. 1.2mm), and the SID for acquisition is 182cm as well, so focal spot dimensions cannot explain the difference. The difference in MTF may be secondary to differences in generator X-ray spectrum or by unannounced changes in detector architecture. Further investigation is needed. Conclusion: The study shows that both TG150 and TQT tests are consistent. The numerical value of some metrics are dependent on ROI size.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Software-defined Networking for Energy Delivery Systems (SDN4EDS): An Architectural Blueprint (Final Report)

This is the initial version of a reference for suppliers and energy companies of all sizes to deploy networks based on software-defined networking technology (SDN) to improve reliability, reduce cyber security attack surface, and facilitate mitigation of adversarial behavior. It is a living document and will progress over the life cycle of the Software-Defined Networking for Energy Delivery Systems (SDN4EDS) project. Version 2 of this report provides information on the Red Team tabletop assessment performed against the initial reference architecture. Version 3 of this report updates the reference architecture with lessons learned from the Red Team tabletop assessment, as well as provides additional details for the use cases. It also provides information on the decision process that could be used by an organization when considering deploying SDN in their environment. The final version of this report consolidates all the interim reports generated by the project into a final report. It also draws from PNNL’s experience in deploying SDN to make recommendations on how SDN could be deployed in a utility environment, and provides rationale for those decisions allowing individual utilities to make risk-based and knowledge-based decisions on how to best deploy SDN in their own environment

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Software-defined Networking for Energy Delivery Systems (SDN4EDS): An Architectural Blueprint (Final Summary Report)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Sequential Inference of Hospitalization Electronic Health Records Using Probabilistic Models

In the dynamic hospital setting, decision support can be a valuable tool for improving patient outcomes. Data-driven inference of future outcomes is challenging in this dynamic setting, where long sequences such as laboratory tests and medications are updated frequently. This is due in part to heterogeneity of data types and mixed-sequence types contained in variable length sequences. In this work we design a probabilistic unsupervised model for multiple arbitrary-length sequences contained in hospitalization Electronic Health Record (EHR) data. The model uses a latent variable structure and captures complex relationships between medications, diagnoses, laboratory tests, neurological assessments, and medications. It can be trained on original data, without requiring any lossy transformations or time binning. Inference algorithms are derived that use partial data to infer properties of the complete sequences, including their length and presence of specific values. We train this model on data from subjects receiving medical care in the Kaiser Permanente Northern California integrated healthcare delivery system. The results are evaluated against held-out data for predicting the length of sequences and presence of Intensive Care Unit (ICU) in hospitalization bed sequences. Our method outperforms a baseline approach, showing that in these experiments the trained model captures information in the sequences that is informative of their future values.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1968

Techniques for the realization of ultrareliable spaceborne computers Interim scientific report

Reliable computer structures using autonomously controlled logical reconfiguration and fault masking

Goldberg, J.↗

NASA NTRS1973

Reflectance of vegetation, soil, and water

The author has identified the following significant results. A study was conducted in a 340-acre (139 hectares) field of grain sorghum (Sorghum bicolor (L.) Moench) to determine if multispectral data from ERTS-1 could be used to detect differences in chlorophyll concentration between iron-deficient (chlorotic) and apparently normal (green) grain sorghum. Chlorotic sorghum areas 2.8 acres (1.1 hectares) or larger in size were identified on a computer printout of band 5 data which contains the chlorophyll absorption band at the 0.65 micron wavelength. ERTS resolution is sufficient for practical applications in detecting iron-deficient sorghum in otherwise uniform fields. The first classification map of the study county has been produced. Vegetation (crops), rangeland, bare soil, water, and an undefined (all other) category occupied 15.2, 45.0, 19.1, 0.02, and 20.6% of the land area, respectively.

Wiegand, C. L.↗

NASA NTRS1974

Modification of an impulse-factoring orbital transfer technique to account for orbit determination and maneuver execution errors

A method has previously been developed to satisfy terminal rendezvous and intermediate timing constraints for planetary missions involving orbital operations. The method uses impulse factoring in which a two-impulse transfer is divided into three or four impulses which add one or two intermediate orbits. The periods of the intermediate orbits and the number of revolutions in each orbit are varied to satisfy timing constraints. Techniques are developed to retarget the orbital transfer in the presence of orbit-determination and maneuver-execution errors. Sample results indicate that the nominal transfer can be retargeted with little change in either the magnitude (Delta V) or location of the individual impulses. Additonally, the total Delta V required for the retargeted transfer is little different from that required for the nominal transfer. A digital computer program developed to implement the techniques is described.

Kibler, J. F.↗

NASA NTRS1982

Subsonic aerodynamic and flutter characteristics of several wings calculated by the SOUSSA P1.1 panel method

Several applications of the steady, oscillatory, and unsteady subsonic and supersonic aerodynamics (SOUSSA) computer program to wings with steady and oscillatory motion, including flutter, are discussed. The program employs a generalized Green's function to the full, time-dependent potential-flow equation to obtain an integral equation for the velocity potential at any point in a flow, even points on a body or whole bodies in a flow. Aerodynamic calculations are provided for two rectangular wings, a clipped-tip delta wing, and two swept wings with and without a fuselage. The number and distribution of the finite element panels are varied in order to demonstrate the convergence of the results. The results are shown to be close to those of lifting-surface theory, and further applications with bodies having deformities, arbitrary shapes, motions, and deformations are indicated.

Yates, E. C., Jr.↗

NASA NTRS1986

Numerical simulation of hypersonic, axisymmetric flowfields

Flow conditions corresponding to those of three previously conducted hypersonic axisymmetric flow experiments are presently treated by numerical solutions of the axisymmetric, thin layer Navier-Stokes equations with the Chemistry and Gasdynamic Implicit computer code's Version 2. While simulation and experimental results agree for ideal gas flows, the simulation for the case of a real gas flow reveals that the particular coupling of the gasdynamics and the chemistry used in the code degrades the convergence level obtainable, by comparison with ideal gas cases. The computed stagnation point heating is 60 percent lower than for the experiment.

Green, M. J.↗

NASA NTRS2004

Microfluidic Devices for Chemical and Biochemical Analysis in Microgravity

One often touted benefit of "Lab-on-a-Chip" devices is their potential for use in remote environments. The ultimate remote environment is outer space, and NASA has multiple needs in the area of analytical sensing capability in such an environment. In particular, we are interested in integrating microfluidic devices with NASA bioreactor systems. In such an integrated system, the microfluidic device will serve as a biosensor and be used for both feedback control and for detecting various bioproducts produced by cells cultured in the NASA bioreactors. As a first step in demonstrating the ability of microfluidic devices to operate under the extreme environmental conditions found in outer space, we constructed a portable, battery operated platform for testing under reduced gravity conditions on a NASA KC-135 reduced gravity research aircraft, (AKA "the vomit comet"). The test platform consisted of a microchip, two 0-8kV high voltage power supplies, a high voltage switch, a solid-state diode-pumped green laser, a channel photomultiplier, and an inertial mass measurement unit, all under the control of a laptop computer and powered by 10 D-cell alkaline batteries. Over the course of 4 KC-135 flights, 1817 fast electrophoretic separations of 4 amino acids and/or proteins were performed in a variety of gravitational environments including zero-G, Martian-G, lunar-G, and 2-G. Results from these experiments will be presented and discussed.

Roman, Gregory T.↗

DOE OSTI2014

Spin-dependent thermoelectronic transport of a single molecule magnet Mn(dmit){sub 2}

We investigate spin-dependent thermoelectronic transport properties of a single molecule magnet Mn(dmit){sub 2} sandwiched between two Au electrodes using first-principles density functional theory combined with nonequilibrium Green's function method. By applying a temperature difference between the two Au electrodes, spin-up and spin-down currents flowing in opposite directions can be induced due to asymmetric distribution of the spin-up and spin-down transmission spectra around the Fermi level. A pure spin current and 100% spin polarization are achieved by tuning back-gate voltage to the system. The spin caloritronics of the molecule with a perpendicular conformation is also explored, where the spin-down current is blocked strongly. These results suggest that Mn(dmit){sub 2} is a promising material for spin caloritronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

ERTS-1 Virgin Islands experiment 589: Determine boundaries of ERTS and aircraft data within which useful water quality information can be obtained

The author has identified the following significant results. The boundaries of application of ERTS-1 and aircraft data are established for St. Thomas harbor within which useful water quality information can be obtained. In situ physical, chemical, and biological water quality and benthic data were collected. Moored current meters were employed. Optical measurements of solar irradiance, color test panel radiance and water absorption were taken. Procedures for correlating in situ optical, biological, and chemical data with underflight aircraft I2S data and ERTS-1 MSS scanner data are presented. Comparison of bulk and precision CCT computer printout data for this application is made, and a simple method for geometrically locating bulk data individual pixels based on land-water interface is described. ERTS spacecraft data and I2S aircraft imagery are correlated with optical in situ measurements of the harbor water, with the aircraft green photographic and ERTS-1 MSS-4 bands being the most useful. The biological pigments correlate inversely with the optical data for inshore areas and directly further seaward. Automated computer data processing facilitated analysis.

Coulbourn, W. C.↗

DOE OSTI2020

Molecular Optoelectronics (Final Technical Report)

The project developed new theoretical tools for analysis of nanodevices subjected to external optical and bias driving. Traditional theoretical techniques for molecular optoelectronics are either based on kinetic schemes or utilize quasiparticle description. The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient in (usual for molecular optical spectroscopy) many body states description of the system. We developed a new technique - the Hubbard nonequilibrium Green's functions method - which allows to avoid shortcomings of standard theoretical approaches. The Hubbard NEGF was applied to analysis of experimental measurements of photoinduced current and bias-induced electroluminescence in STM molecular junctions. We also demonstrated practical usefulness of the Hubbard NEGF within newly proposed universal theory of current-induced forces for nonadiabatic molecular dynamics which generalizes celebrated Head-Gordon and Tully expression for electronic friction. Finally, following latest trends in laser techniques we studied local responses (local fluxes and local noise spectroscopy) of biased junctions as a source of information not accessible by total responses (total fluxes and noises) of the system.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2024

A linear response framework for quantum simulation of bosonic and fermionic correlation functions

Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for obtaining response functions in linear response has no direct link to experiment. Within the context of quantum computing, and via a linear response framework, we restore this link by making the experiment an inextricable part of the quantum simulation. This method can be frequency- and momentum-selective, avoids limitations on operators that can be directly measured, and can be more efficient than competing methods. As prototypical examples of response functions, we demonstrate that both bosonic and fermionic Green’s functions can be obtained, and apply these ideas to the study of a charge-density-wave material on the ibm_auckland superconducting quantum computer. The linear response method provides a robust framework for using quantum computers to study systems in physics and chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Delocalized excitons in natural light-harvesting complexes

Natural organisms such as photosynthetic bacteria, algae, and plants employ complex molecular machinery to convert solar energy into biochemical fuel. An important common feature shared by most of these photosynthetic organisms is that they capture photons in the form of excitons typically delocalized over a few to tens of pigment molecules embedded in protein environments of light harvesting complexes (LHCs). Delocalized excitons created in such LHCs remain well protected despite being swayed by environmental fluctuations and are delivered successfully to their destinations over 100 nanometer distances in about 100 ps times. Decades of experimental and theoretical investigation have produced a large body of information offering insight into major structural, energetic, and dynamical features contributing to LHCs’ extraordinary capability to harness photons using delocalized excitons. The objective of this review is (i) to provide a comprehensive account of major theoretical, computational, and spectroscopic advances that have contributed to this body of knowledge, and (ii) to clarify the issues concerning the role of delocalized excitons in achieving efficient energy transport mechanisms. The focus of this review is on three representative systems: the Fenna-Matthews-Olson complex of green sulfur bacteria, the light harvesting 2 complex of purple bacteria, and phycobiliproteins of cryptophyte algae. Although we offer a more in-depth and detailed description of theoretical and computational aspects, major experimental results and their implications are also assessed in the context of achieving excellent light-harvesting functionality. Future theoretical and experimental challenges to be addressed in gaining a better understanding and utilization of delocalized excitons are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

SPH with dynamical smoothing length adjustment based on the local flow kinematics

Due to the Lagrangian nature of Smoothed Particle Hydrodynamics (SPH), the adaptive resolution remains a challenging task. In this work, we first analyse the influence of the simulation parameters and the smoothing length on solution accuracy, in particular in high strain regions. Based on this analysis we develop a novel approach to dynamically adjust the kernel range for each SPH particle separately, accounting for the local flow kinematics. We use the Okubo–Weiss parameter that distinguishes the strain and vorticity dominated regions in the flow domain. The proposed development is relatively simple and implies only a moderate computational overhead. We validate the modified SPH algorithm for a selection of two-dimensional test cases: the Taylor–Green flow, the vortex spin-down, the lid-driven cavity and the dam-break flow against a sharp-edged obstacle. The simulation results show good agreement with the reference data and improvement of the long-term accuracy for unsteady flows. For the lid-driven cavity case, the proposed dynamical adjustment remedies the problem of tensile instability (particle clustering).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Regional Moment Tensor Inversion Using Rotational Observations

There are benefits from the addition of rotational motions to translational displacements for moment tensor (MT) inversions. The rotational radiation pattern is orthogonal to the shear radiation pattern, thus incorporating rotations is equivalent to gaining another observation point on the focal sphere. We demonstrated this by simulating curl and displacement wavefields for a regional distance station. Thus, one 6-C station (3-Component translational + 3-Component rotational) gathers the same information on radiation pattern as two 3-C stations at 90° azimuth from one another along the focal plane axis, which is sometimes difficult to obtain when restricted to surface sensors. We added rotational Green's functions to a regional MT inversion scheme (long-period, time-domain, and linear inversion) by computing spatial gradients from f-κ reflectivity synthetics. For rotational data, we used Array Derived Rotations (ADR) from Piñon Flats Observatory Array and Golay array deployed during IRIS Community Wavefield Demonstration Experiment. The hope is to ultimately use compact and field deployable broadband rotational seismometers instead of ADRs. Rotational motions were predicted from well-constrained deviatoric MT solutions of nine earthquakes recorded by the arrays and other seismic networks. Additionally, we formed three station sparse datasets with (3-C and 6-C) and without rotational ground motions (3-C only) for eight earthquakes testing the benefits of including rotational waveforms in MT inversions when they are equally weighted with translational waveforms. Adding rotational motions improved the double-couple components and reduced compensated-linear-vector-dipole and isotropic components in full-MT solutions using sparse datasets with poor coverage.

58 GEOSCIENCES↗