SEQUIN: A Network Science and Physics-based Approach to Identify Sequential N-k Attacks in Electric Power Grids
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29 ENERGY PLANNING, POLICY, AND ECONOMY↗
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Results for “ENERGY SCIENCES NETWORK”
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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Geologic stress modulates fluid mixing at fracture intersections
Fracture intersections are critical links that enable flow and transport in subsurface fracture networks, and their behavior strongly influences fluid mixing in a network. Although all subsurface fractures are subjected to geological stress, we lack a fundamental understanding of how fracture intersection geometry evolves under stress and how these changes influence fluid mixing. Here, we combine 3D printing, 3D X-ray tomographic imaging, and 3D pore-scale numerical simulations to reveal stress-induced changes in intersection geometry and their impact on mixing. Mixing is found to be strongly affected by partial closure of an intersection under stress. As an intersection closes, the void area for fluid flow and diffusion decreases leading to substantial deviations between conventional mixing models and full pore-scale modeling. To address this, we propose a modified mixing model that accounts for intersection deformation, which is essential for accurate modeling of solute transport and mixing through fracture networks.
15 GEOTHERMAL ENERGY↗
Effect of Ligand Structural Isomerism in Formation of Calcium Coordination Networks
Using different structural isomers (2,5-; 2,4-; 2;6-; 3,4-; 3,5-) of pyridinedicarboxylic acid, nine calcium-based coordination networks were synthesized under hydro-/solvothermal conditions and/or were produced via solvent recrystallization of previously synthesized compounds. The coordination networks reported were characterized using single crystal X-ray diffraction and thermal methods. They show diverse structural topologies, depending on the ligand geometry and coordinated solvent molecules, with inorganic connectivity motifs ranging from isolated octahedra to infinite chains, layer and a three-dimensional dense framework. The as-synthesized and desolvated networks further show structural transformation to hydrated phases through dissolution/reformation pathways. The process is likely driven by the high hydration energy of the calcium metal center.
36 MATERIALS SCIENCE↗
Electron conductivity in GeTe and GeSe upon ion implantation of Bi
This paper presents results on ion implantation of bismuth in GeTe and GeSe films. The conductivity and the thermopower of amorphous chalcogenide films are investigated. Electron conductivity in the films is attained at the Bi implantation doses higher than (1.5–2) × 10{sup 16} cm{sup −2}. In conjunction with the structural modification in the films as revealed Raman spectroscopy, the results suggest the structural re-arrangement of the amorphous network occurs via weakening the bonds of a lower energy. The onset of electron conductivity is hindered by a stronger bond in an alloy. In GeTe, this is the Ge-Ge bond.
36 MATERIALS SCIENCE↗
CoDA 2014 special issue: Exploring data-focused research across the department of energy: Editorial
Here, this collection of papers, written by researchers at the national labs, in academia, and in industry present real problems, massive and complex datasets, and novel statistical approaches motivated by the challenges presented by experimental and computational science. You'll find explorations of the trajectories of aircraft and of the light curves of supernovae, of computer network intrusions and of nuclear forensics, of photovoltaics and overhead imagery.
97 MATHEMATICS AND COMPUTING↗
State of practice and emerging application of analytical techniques of nuclear forensic analysis: highlights from the 4th Collaborative Materials Exercise of the Nuclear Forensics International Technical Working Group (ITWG)
Founded in 1996 upon the initiative of the “Group of 8” governments (G8), the Nuclear Forensics International Technical Working Group (ITWG) is an ad hoc organization of official nuclear forensics practitioners (scientists, law enforcement, and regulators) that can be called upon to provide technical assistance to the global community in the event of a seizure of nuclear or radiological materials. The ITWG is supported by and is affiliated with roughly 40 countries and international partner organizations including the International Atomic Energy Agency (IAEA), EURATOM, INTERPOL, EUROPOL, and the United Nations Interregional Crime and Justice Research Institute (UNICRI). Besides providing a network of nuclear forensics laboratories that are able to assist law enforcement during a nuclear smuggling event, the ITWG is also committed to the advancement of the science of nuclear forensic analysis, largely through participation in periodic table top and Collaborative Materials Exercises (CMXs). Exercise scenarios use “real world” samples with realistic forensics investigation time constraints and reporting requirements. These exercises are designed to promote best practices in the field and test, evaluate, and improve new technical capabilities, methods and techniques in order to advance the science of nuclear forensics. The ITWG recently completed its fourth CMX in the 20 year history of the organization. This was also the largest materials exercise to date, with participating laboratories from 16 countries or organizations. Three samples of low enriched uranium were shipped to these laboratories as part of an illicit trafficking scenario, for which each laboratory was asked to conduct nuclear forensic analyses in support of a fictitious criminal investigation. An objective review of the State Of Practice and Art of international nuclear forensic analysis based upon the outcome of this most recent exercise is provided.
ITWG CMX-4↗
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
Deep learning is revolutionizing many areas of science and technology, especially image, text, and speech recognition. In this paper, we demonstrate how a deep neural network (NN) trained on quantum mechanical (QM) DFT calculations can learn an accurate and transferable potential for organic molecules. We introduce ANAKIN-ME (Accurate NeurAl networK engINe for Molecular Energies) or ANI for short. ANI is a new method designed with the intent of developing transferable neural network potentials that utilize a highly-modified version of the Behler and Parrinello symmetry functions to build single-atom atomic environment vectors (AEV) as a molecular representation. AEVs provide the ability to train neural networks to data that spans both configurational and conformational space, a feat not previously accomplished on this scale. We utilized ANI to build a potential called ANI-1, which was trained on a subset of the GDB databases with up to 8 heavy atoms in order to predict total energies for organic molecules containing four atom types: H, C, N, and O. To obtain an accelerated but physically relevant sampling of molecular potential surfaces, we also proposed a Normal Mode Sampling (NMS) method for generating molecular conformations. Through a series of case studies, we show that ANI-1 is chemically accurate compared to reference DFT calculations on much larger molecular systems (up to 54 atoms) than those included in the training data set.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Tritium Transport Modeling at the Pore Scale in Ceramic Breeder Materials Using TMAP8
Fusion reactors depend on the blanket material to breed and release tritium at the same rate or faster than it is consumed by the fusion reaction. Cellular ceramic breeders (CCBs) are dense materials that can maintain a high tritium breeding ratio while promoting tritium release because of highly connected pores. Assessing the tritium breeding capabilities of these materials requires a combination of extensive experimental and modeling efforts. In this work, we develop and calibrate a multiphysics model of tritium transport. This novel model accounts for ceramic and pore diffusion, trapping and detrapping, and several surface reactions at the pore surface. We perform a sensitivity analysis and calibrate the model by comparing its predictions against experimental measurements of deuterium absorption. The calibrated model is then used to model tritium absorption in samples with different pore microstructures to investigate the effect of pore interconnectivity on tritium absorption. The model is part of the development of the multiscale, multiphysics framework for tritium transport [i.e., the Tritium Migration Analysis Program (TMAP8)], which is itself built on top of the finite-element multiphysics framework multiphysics object-oriented simulation environment (MOOSE). This study demonstrates some of TMAP8’s capabilities and is the first step toward assessing the tritium breeding capabilities of ceramic breeder material designs.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Virtual Energetic Particle Observatory for the Heliospheric Data Environment
The heliosphere is pervaded by interplanetary energetic particles, traditionally also called cosmic rays, from solar, internal heliospheric, and galactic sources. The particles species of interest to heliophysics extend from plasma energies to the GeV energies of galactic cosmic rays still measurably affected by heliospheric modulation and the still higher energies contributing to atmospheric ionization. The NASA and international Heliospheric Network of operational and legacy spacecraft measures interplanetary fluxes of these particles. Spatial coverage extends from the inner heliosphere and geospace to the heliosheath boundary region now being traversed by Voyager 1 and soon by Voyager 2. Science objectives include investigation of solar flare and coronal mass ejection events, acceleration and transport of interplanetary particles within the inner heliosphere, cosmic ray interactions with planetary surfaces and atmospheres, sources of suprathermal and anomalous cosmic ray ions in the outer heliosphere, and solar cycle modulation of galactic cosmic rays. The Virtual Energetic Particle Observatory (VEPO) will improve access and usability of selected spacecraft and sub-orbital NASA heliospheric energetic particle data sets as a newly approved effort within the evolving heliophysics virtual observatory environment. In this presentation, we will describe current VEPO science requirements, our initial priorities and an overview of our strategy to implement VEPO rapidly and at minimal cost by working within the high-level framework of the Virtual Heliospheric Observatory (VHO). VEPO will also leverage existing data services of NASA's Space Physics Data Facility and other existing capabilities of the U.S. and international heliospheric research communities.
Cooper, J. F.↗
Recognition of a Key Anchor Residue by a Conserved Hydrophobic Pocket Ensures Subunit Interface Integrity in DNA Clamps
Sliding clamp proteins encircle duplex DNA and are involved in processive DNA replication and the DNA damage response. Clamp proteins are ring-shaped oligomers (dimers or trimers) and are loaded onto DNA by an ATP-dependent clamp loader complex that ruptures the interface between two adjacent subunits. Here we measured the solution dynamics of the human clamp protein, proliferating cell nuclear antigen, by monitoring the change in the fluorescence of a site-specifically labeled. To unravel the origins of clamp subunit interface stability, we carried out comprehensive comparative analysis of the interfaces of seven sliding clamps. Here, we used computational modeling (molecular dynamic simulations and MM/GBSA binding energy decomposition analyses) to identify conserved networks of hydrophobic residues critical for clamp stability and ring-opening dynamics. The hydrophobic network is shared among clamp proteins and exhibits a “key in a keyhole” pattern where a bulky aromatic residue from one clamp subunit is anchored into a hydrophobic pocket of the opposing subunit. Bioinformatics and dynamic network analyses showed that this oligomeric latch is conserved across DNA sliding clamps from all domains of life and dictates the dynamics of clamp opening and closing.
59 BASIC BIOLOGICAL SCIENCES↗
Enhanced performance of P3HT/(PCBM:ZnO:TiO{sub 2}) blend based hybrid organic solar cells
Highlights: • We fabricated hybrid bulk heterojunction organic solar cells. • TiO{sub 2} and ZnO nanoparticles replace PCBM with fixed amount of P3HT in active layer • PCE was significantly improved by the introduction of TiO{sub 2} and ZnO. • A possible route toward low-cost OPV. • To the best of my knowledge, this work is the first time going to report. - Abstract: Quaternary blend hybrid organic solar cells enjoy both an increased light absorption range and an easy method to fabricate because of the simple structure. In this study effects of mixing inorganic metal oxides (ZnO and TiO{sub 2}) nanoparticles to the active layer of organic photovoltaics devices were investigated. The active layer primarily consists of various ratios of electron donor poly (3-hexylthiophene) (P3HT) and an electron acceptor [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) together with nanostructured ZnO and TiO{sub 2} dispersed in chlorobenzene (CB) and 1,2-dichlorobenzene (DCB). The ratio of PCBM to nanoparticles was varied keeping the ratio of P3HT to acceptor material constant. Mixing of nanoparticle plays a significant role in the resulting power conversion efficiency (PCE) of the devices. An increased PCE for ZnO/TiO{sub 2} doped devices can be attributed to increased absorption in the visible region and enhanced charge collection due to the percolation networks formed by metal oxides nanoparticles.
36 MATERIALS SCIENCE↗
Defect Properties, Anion Ordering, and Photochromic Mechanism in Yttrium Oxyhydride
Yttrium oxyhydride (YHO) undergoes a reversible photochromic transition when exposed to ultraviolet light. However, the mechanism for this transformation is not fully understood, and the structure and precise chemical composition of YHO remain under debate. Here, we use first-principles density functional theory calculations with a hybrid functional to study the structure, chemical stability, and point defect properties of YHO. As experiments have shown, we find that YHO prefers a cubic structure, with H and O anions present in equal concentrations and located on tetrahedral sites. Stoichiometric and ordered YHO is chemically stable, but it has a wide band gap of 5.01 eV, considerably larger than that measured in experiments (2.4–3.8 eV). On the other hand, Y4H10O has a smaller band gap of 2.97 eV and also has a region of chemical stability; thus, the actual material may include some fraction of this H-rich structure. The defect chemistry of YHO is dominated by anionic antisite species (H O and O H ), with hydrogen interstitials (H i ) and vacancies (V H ) also present in reasonably high concentrations. We show that antisite disorder lowers the band gap relative to the perfectly ordered structure, bringing the magnitude of the gap into closer agreement with experiment. Based on our calculations of defect migration and the positions of defect states relative to the band edges, we link the onset of photochromic behavior to the reaction H O – → V O 0 + H i – , which follows photoexcitation of a H O + defect. H i – can subsequently migrate away and be trapped by additional H O + defects, contributing to the persistence of the reaction, while the resultant oxygen vacancy, V O 0 , introduces an occupied defect state that leads to optical absorption at visible wavelengths. Our results can explain reported discrepancies between experimental and computational results for YHO, and they allow us to propose specific atomic-scale processes that can lead to photochromism. In conclusion, understanding these mechanisms is key for unlocking YHO’s application in devices ranging from smart windows and optoelectronics to electrochemical synapses for neural networks.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Imaging supermoiré relaxation in helical trilayer graphene
In twisted van der Waals materials, local atomic relaxation can alter the underlying electronic structure. Characterizing lattice reconstruction and its susceptibility to strain is essential for understanding emergent electronic states, especially in multilayers in which interference between moiré lattices yields larger supermoiré patterns whose energy is highly sensitive to local stacking. Here, in this study, we image spatial modulations in the electronic character of helical trilayer graphene, which indicate relaxation into a superstructure of large domains with uniform moiré periodicity. We show that the supermoiré domain size is increased by strain and can be altered in the same device while preserving the local properties within each domain. Finally, we observe a higher conductance at the domain boundaries, consistent with predictions that they host counterpropagating edge modes. Our work provides a real-space visualization of moiré-periodic domains, reveals two independently tunable length scales and demonstrates strain engineering as a route towards designing correlated topological networks at the supermoiré scale.
36 MATERIALS SCIENCE↗
Electron and hole drift mobility measurements on methylammonium lead iodide perovskite solar cells
We report nanosecond domain time-of-flight measurements of electron and hole photocarriers in methylammonium lead iodide perovskite solar cells. The mobilities ranged from 0.06 to 1.4 cm{sup 2}/Vs at room temperature, but there is little systematic difference between the two carriers. We also find that the drift mobilities are dispersive (time-dependent). The dispersion parameters are in the range of 0.4–0.7, and they imply that terahertz domain mobilities will be much larger than nanosecond domain mobilities. The temperature-dependences of the dispersion parameters are consistent with confinement of electron and hole transport to fractal-like spatial networks within nanoseconds of their photogeneration.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Characterization of large-volume Frisch grid detector fabricated from as-grown CdZnTeSe
CdZnTe (CZT) has been under continuous development as a room-temperature radiation detector for the past 2-3 decades. Due to its intrinsic defects, such as a high concentration sub-grain boundary network, it has been very challenging to consistently produce high-quality CZT detectors with high yield, particularly for detector volumes exceeding a few cm 3 . In this paper, we report characterization of a relatively large-volume Frisch-grid detector (dimensions: 11x10.8x19.4 mm 3 ) fabricated from a new material Cd 0.9 Zn 0.1 Te 0.985 Se 0.015 . Furthermore, the detector was fabricated from an as-grown ingot with a two-inch diameter grown by the Traveling Heater Method (THM). The detector sample was evaluated by infrared (IR) transmission microscopy to study the presence of Te inclusions. X-ray topography using a synchrotron light source was deployed to measure the presence of sub-grain boundaries and their networks. Finally, the detector performance was measured for an optimized Frisch-grid length to extract the best energy resolution at room temperature.
36 MATERIALS SCIENCE↗
Flexibility in the Energy Balancing Network of Photosynthesis Enables Safe Operation under Changing Environmental Conditions
Given their ability to harness chemical energy from the sun and generate the organic compounds necessary for life, photosynthetic organisms have the unique capacity to act simultaneously as their own power and manufacturing plant. This dual capacity presents many unique challenges, chiefly that energy supply must be perfectly balanced with energy demand to prevent photodamage and allow for optimal growth. From this perspective, we discuss the energy balancing network using recent studies and a quantitative framework for calculating metabolic ATP and NAD(P)H demand using measured leaf gas exchange and assumptions of metabolic demand. We focus on exploring how the energy balancing network itself is structured to allow safe and flexible energy supply. We discuss when the energy balancing network appears to operate optimally and when it favors high capacity instead. We also present the hypothesis that the energy balancing network itself can adapt over longer time scales to a given metabolic demand and how metabolism itself may participate in this energy balancing.
59 BASIC BIOLOGICAL SCIENCES↗
High-Throughput Optical Mapping for Accelerated Stress Testing of PV Module Materials
The study will provide guidance towards the design and application of larger and/or outdoor-use intended instruments. Measurement capability will be benchmarked against existing specimens, examined in a round-robin study using conventional spectrophotometer instruments. Data acquisition and storage will be integrated into the DuraMAT DataHub network along with data visualization tool, facilitating sharing of information.
14 SOLAR ENERGY↗
In Search of Energy Landscape for Network Glasses
Quick scanning extended x-ray absorption fine-structure spectroscopy is used to obtain in situ structural information on the real-time response of network glasses at the nanoscale level of atomic organization to the temperature ramp through the glass transition range. The results testify nonlinear, real-time temperature response indicative of nanoscale dynamic heterogeneity in disordered systems with intermediate fragility, related to the intermetabasin transitions within potential energy/enthalpy landscape.
36 MATERIALS SCIENCE↗