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At least 613 records · Page 34

Poster and Slide: Energy Loss: Exploring Dissipation Pathways from Ions to In-reactor

Young Researcher Association is hosting an early career poster and networking session on July 25th, 2019. The poster session is designed to provide an overview of the researcher’s experience prior to employment at INL, and their current area of research and interests. The following is a brief description of the major sections of the poster. Before starting at INL in May of this year, my research focused on exploring the effects of electronic and nuclear energy loss on the damage evolution of Ti3SiC2 MAX phase during energetic irradiations. A series of ion irradiations revealed a threshold in electronic energy loss (Se), above which the formation of a FCC-MAX structure is enhanced, accommodating point defects and alleviating lattice strain. However, systematically separating the effects reveals that increasing Se/Sn suppresses this phase formation, thus allowing the strain from point defects to increase and saturate. Presently my research supports Post Irradiation Examination (PIE) of U-Mo fuel for the USHPRR and KJRR programs. The PIE evaluation currently consists of non-destructive examination (NDE) of fuel plates irradiated in the Advanced Test Reactor (ATR), focusing on plate profilometry and fuel swelling analysis. NDE will culminate in finalizing the destructive examination (DE) test plans and execution of said DE. Additionally, I am interested in exploring the roles that different energy dissipation pathways play in the damage evolution of the U-Mo fuel, exploring the mechanisms by which the fuel remains in its meta-stable phase under irradiation at high temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The structure and properties of boron carbide ceramics modified by high-current pulsed electron-beam

The present work is devoted to numerical simulation of temperature fields and the analysis of structural and strength properties of the samples surface layer of boron carbide ceramics treated by the high-current pulsed electron-beam of the submillisecond duration. The samples made of sintered boron carbide ceramics are used in these investigations. The problem of calculating the temperature field is reduced to solving the thermal conductivity equation. The electron beam density ranges between 8…30 J/cm{sup 2}, while the pulse durations are 100…200 μs in numerical modelling. The results of modelling the temperature field allowed ascertaining the threshold parameters of the electron beam, such as energy density and pulse duration. The electron beam irradiation is accompanied by the structural modification of the surface layer of boron carbide ceramics either in the single-phase (liquid or solid) or two-phase (solid-liquid) states. The sample surface of boron carbide ceramics is treated under the two-phase state (solid-liquid) conditions of the structural modification. The surface layer is modified by the high-current pulsed electron-beam produced by SOLO installation at the Institute of High Current Electronics of the Siberian Branch of the Russian Academy of Sciences, Tomsk, Russia. The elemental composition and the defect structure of the modified surface layer are analyzed by the optical instrument, scanning electron and transmission electron microscopes. Mechanical properties of the modified layer are determined measuring its hardness and crack resistance. Research results show that the melting and subsequent rapid solidification of the surface layer lead to such phenomena as fragmentation due to a crack network, grain size reduction, formation of the sub-grained structure due to mechanical twinning, and increase of hardness and crack resistance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Achieving Balanced Crystallization Kinetics of Donor and Acceptor by Sequential-Blade Coated Double Bulk Heterojunction Organic Solar Cells

Sequential deposition has great potential to achieve high performance in organic solar cells due to the resulting well-controlled vertical phase separation. In this work, double bulk heterojunction organic solar cells are fabricated by sequential-blade cast in ambient conditions. Probed by the in situ grazing incidence X-ray diffraction and in situ UV–vis absorption measurements, the seq-blade system exhibits a different tendency from each of the binary films during the film formation process. Due to the extensive aggregation of FOIC, the binary PBDB-T:FOIC film displays a strong and large phase separation, resulting in low current density (J sc) and unsatisfactory power conversion efficiency. In the seq-blade cast system, the bottom layer PBDB-T:IT-M produces many crystal nuclei for the top layer PBDB-T:FOIC, so the PBDB-T molecules are able to crystallize easily and quickly. Balanced crystallization kinetics between polymer and small molecule and an ideal percolation network in the film are observed. In addition, the balanced crystallization kinetics are favorable toward realizing lower recombination loss through charge transport processes.

14 SOLAR ENERGY↗

THE NATIONAL CENTER FOR RADIOECOLOGY: A NETWORK OF EXCELLENCE FOR ENVIRONMENTAL AND HUMAN RADIATION RISK REDUCTION

Radioecology in the United States can be traced back to the early 1950s when small research programs were established to address the fate and effects of radionuclides released in the environment from activities at nuclear facilities. These programs focused primarily on local environmental effects, but global radioactive fallout from nuclear weapons testing and the potential for larger scale local releases of radioisotopes resulted in major concerns about the threat, not only to humans, but to other species and to ecosystems that support all life. These concerns were shared by other countries and it was quickly recognized that a multi-disciplinary approach would be required to address and understand the implications of anthropogenic radioactivity in the environment. The management, clean-up and long-term monitoring of legacy wastes at Department of Energy (DOE), Department of Defense (DOD), and Nuclear Regulatory Commission (NRC)-regulated facilities continues to be of concern as long as nuclear operations continue. Research conducted through radioecology programs provides the credible scientific data needed for decision-making purposes. The current status of radioecology programs in the United States are: fragmented with little coordination to identify national strategies and direct programs; suffering from a steadily decreasing funding base; soon to be hampered by closure of key infrastructure; hampered by aging and retiring workforce (loss of technical expertise); and in need of training of young scientists to ensure continuation of the science (no formal graduate education program in radioecology remaining in the U.S.). With these concerns in mind, the Savannah River National Laboratory (SRNL) took the lead to establish the National Center for Radioecology (NCoRE) as a network of excellence of the remaining radioecology expertise in the United States. As part of the NCoRE mission, scientists at SRNL are working with six key partner universities to re-establish a graduate education training program for radioecology. Recently, NCoRE hosted a workshop to identify the immediate needs for science-driven discoveries, tool development and the generation of scientific data to support the legislative decision-making process for remediation strategies, long-term monitoring of radiologically-contaminated sites and protection of human health and the environment. Some of the immediate strategic research needs were identified in the fields of functional genomics for determining low-dose effects, improved low-level dosimetry, and mixed (radiological and chemical) contaminant studies. Longer term strategic research and tool development areas included development of radioecology case study sites, comprehensive decision-making tools, consequence response actions, and optimized scenario based ecosystem modeling. A summary of the NCoRE workshop findings related to waste management needs and priority areas will be presented in this paper.

54 ENVIRONMENTAL SCIENCES↗

The National Center for Radioecology (NCoRE): A Network of Excellence for Environmental and Human Radiation Risk Reduction - 13365

Radioecology in the United States can be traced back to the early 1950's when small research programs were established to address the fate and effects of radionuclides released in the environment from activities at nuclear facilities. These programs focused primarily on local environmental effects, but global radioactive fallout from nuclear weapons testing and the potential for larger scale local releases of radioisotopes resulted in major concerns about the threat, not only to humans, but to other species and to ecosystems that support all life. These concerns were shared by other countries and it was quickly recognized that a multi-disciplinary approach would be required to address and understand the implications of anthropogenic radioactivity in the environment. The management, clean-up and long-term monitoring of legacy wastes at Department of Energy (DOE), Department of Defense (DOD), and Nuclear Regulatory Commission (NRC)-regulated facilities continues to be of concern as long as nuclear operations continue. Research conducted through radioecology programs provides the credible scientific data needed for decision-making purposes. The current status of radioecology programs in the United States are: fragmented with little coordination to identify national strategies and direct programs; suffering from a steadily decreasing funding base; soon to be hampered by closure of key infrastructure; hampered by aging and retiring workforce (loss of technical expertise); and in need of training of young scientists to ensure continuation of the science (no formal graduate education program in radioecology remaining in the U.S.). With these concerns in mind, the Savannah River National Laboratory (SRNL) took the lead to establish the National Center for Radioecology (NCoRE) as a network of excellence of the remaining radioecology expertise in the United States. As part of the NCoRE mission, scientists at SRNL are working with six key partner universities to re-establish a graduate education training program for radioecology. Recently, NCoRE hosted a workshop to identify the immediate needs for science-driven discoveries, tool development and the generation of scientific data to support the legislative decision-making process for remediation strategies, long-term monitoring of radiologically- contaminated sites and protection of human health and the environment. Some of the immediate strategic research needs were identified in the fields of functional genomics for determining low-dose effects, improved low-level dosimetry, and mixed (radiological and chemical) contaminant studies. Longer term strategic research and tool development areas included development of radioecology case study sites, comprehensive decision-making tools, consequence response actions, and optimized scenario based ecosystem modeling. A summary of the NCoRE workshop findings related to waste management needs and priority areas will be presented in this paper. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

An approach to nearest neighbor analysis of pigment-protein complexes using chemical cross-linking in combination with mass spectrometry

Herein, protein cross-linking is the process of chemically joining two amino acids in a protein or protein complex by a covalent bond. When combined with mass spectrometry, it becomes one of the structural mass spectrometry techniques gaining in importance for deriving valuable three-dimensional structural information on proteins and protein complexes. This platform complements existing structural methods, such as NMR spectroscopy, X-ray crystallography, and cryo-EM. Photosynthetic pigment protein complexes serve as light-energy harvesting systems and perform photochemical conversion as part of the “early events” of photosynthesis. This chapter outlines how to prepare cross-linking pigment protein complex samples for LC-MS/MS analysis, including identification of the cross-linked species, network analysis in a protein complex, and structural modeling and justification.

59 BASIC BIOLOGICAL SCIENCES↗

Adsorption of CO on Low-Energy, Low-Symmetry Pt Nanoparticles: Energy Decomposition Analysis and Prediction via Machine-Learning Models

We present a systematic analysis of CO adsorption on Pt nanoclusters in the 0.2–1.5 nm size range with the aim of unraveling size-dependent trends and developing predictive models for site-specific adsorption behavior. Using an empirical-potential-based genetic algorithm and density functional theory (DFT) modeling, we show that there exists a size window (40–70 atoms) over which Pt nanoclusters bind CO weakly, the binding energies being comparable to those on (111) or (100) facets. The size-dependent adsorption energy trends are, however, distinctly nonmonotonic and are not readily captured using traditional descriptors such as d-band energies or (generalized) coordination numbers of the Pt binding sites. Instead, by applying machine-learning algorithms, we show that multiple descriptors, broadly categorized as structural and electronic descriptors, are essential for qualitatively capturing the CO adsorption trends. Nevertheless, attaining quantitative accuracy requires further refinement, and we propose the use of an additional descriptors—the fully frozen adsorption energy—that is a computationally inexpensive probe of CO–Pt bond formation. With these three categories of descriptors, we achieve an absolute mean error in CO adsorption energy prediction of 0.12 eV, which is similar to the underlying error of DFT adsorption calculations. Our approach allows for building quantitatively predictive models of site-specific adsorbate binding on realistic, low-symmetry nanostructures, which is an important step in modeling reaction networks as well as for rational catalyst design in general.

36 MATERIALS SCIENCE↗

Local network structure of a-SiC:H and its correlation with dielectric function

The microscopic disordered structures of hydrogenated amorphous silicon carbide (a-Si{sub 1−x}C{sub x}:H) layers with different carbon contents have been determined based on the correlations between the dielectric function in the ultraviolet/visible region and the local bonding states studied by high-sensitivity infrared attenuated total reflection spectroscopy. We find that the microscopic structure of the a-Si{sub 1−x}C{sub x}:H layers fabricated by plasma-enhanced chemical vapor deposition shows a sharp structural transition at a boundary of x = 6.3 at. %. In the regime of x ≤ 6.3 at. %, (i) the amplitude of the a-SiC:H dielectric function reduces and (ii) the SiH{sub 2} content increases drastically with x, even though most of the C atoms are introduced into the tetrahedral sites without bonding with H. In the regime of x > 6.3 at. %, on the other hand, (i) the amplitude of the dielectric function reduces further and (ii) the concentration of the sp{sup 3} CH{sub n} (n = 2,3) groups increases. Moreover, we obtained the direct evidence that the sp{sup 2} C bonding state in the a-SiC matrix exists in the configuration of C = CH{sub 2} and the generation of the graphite-like C = CH{sub 2} unit suppresses the band gap widening significantly. At high C contents of x > 6.3 at. %, the a-SiC:H layers show quite porous structures due to the formation of microvoids terminated with the SiH{sub 2}/CH{sub n} groups. By taking the SiH{sub 2}/CH{sub n} microvoid generation in the network and the high-energy shift of the dielectric function by the local bonding states into account, the a-SiC:H dielectric function model has been established. From the analysis using this model, we have confirmed that the a-SiC:H optical properties in the ultraviolet/visible region are determined almost completely by the local network structures.

36 MATERIALS SCIENCE↗

Characterizing the field of Atomic Layer Deposition: Authors, topics, and collaborations

This paper describes how Atomic Layer Deposition (ALD) has evolved over time using a combination of bibliometric, social network, and text analysis. We examined the rate of knowledge production as well as changes in authors, journals, and collaborators, showing a steady growth of ALD research. The study of the collaboration network of ALD scientists over time points out that the ALD research community is becoming larger and more interconnected, with a largest connected component that spans 90% of the authors in 2015. In addition, the evolution of network centrality measures (degree and betweenness centrality) and author productivity revealed the central figures in ALD over time, including new “stars” appearing in the last decade. Finally, the study of the title words in our dataset is consistent with a shift in focus on research topics towards energy applications and nanotechnology.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Measuring the Electronic Bandgap of Carbon Nanotube Networks in Non-Ideal p-n Diodes

The measurement of the electronic bandgap and exciton binding energy in quasi-one-dimensional materials such as carbon nanotubes is challenging due to many-body effects and strong electron–electron interactions. Unlike bulk semiconductors, where the electronic bandgap is well known, the optical resonance in low-dimensional semiconductors is dominated by excitons, making their electronic bandgap more difficult to measure. In this work, we measure the electronic bandgap of networks of polymer-wrapped semiconducting single-walled carbon nanotubes (s-SWCNTs) using non-ideal p-n diodes. We show that our s-SWCNT networks have a short minority carrier lifetime due to the presence of interface trap states, making the diodes non-ideal. We use the generation and recombination leakage currents from these non-ideal diodes to measure the electronic bandgap and excitonic levels of different polymer-wrapped s-SWCNTs with varying diameters: arc discharge (~1.55 nm), (7,5) (0.83 nm), and (6,5) (0.76 nm). Our values are consistent with theoretical predictions, providing insight into the fundamental properties of networks of s-SWCNTs. The techniques outlined here demonstrate a robust strategy that can be applied to measuring the electronic bandgaps and exciton binding energies of a broad variety of nanoscale and quantum-confined semiconductors, including the most modern nanoscale transistors that rely on nanowire geometries.

36 MATERIALS SCIENCE↗

Grid-Ready Energy Analytics Training with Data (“GREAT with Data”)

GridEd is a collaborative educational initiative consisting of the Electric Power Research Institute (EPRI), 5 Partner Universities (Stony Brook University, The University of Texas at Austin, University of California – Riverside, Virginia Tech, Washington State University), and participating industry sponsors. This educational initiative focuses on developing and training the next generation of power engineers so they can help shape the electric grid of the future by anticipating and fulfilling the needs of changing electric industry requirements. GridEd is leveraging electric industry research to educate a future electric grid workforce by empowering new and continuing education students, not only to become competent and well-informed engineers, but also to participate and influence major technological, social, and policy decisions that address critical global challenges. GridEd’s activities are centered around four core pillars: Enhancement of university power systems engineering curricula; Professional development and training for a diverse electric industry workforce; Stimulating students to join the movement for the next generation of power engineers, and; Improve workforce development efforts in the electric utility industry. Major accomplishments over the course of the project were: Over 50 unique professional short courses were delivered by more than 30 instructors across the GridEd network; Over 3,600 unique learners, many who took multiple courses, received more than 27,000 professional development hours (PDH) and over 1,000 certificates of completion; Approximately 2,900 unique learners undertook a course that was offered LIVE online or in-person; Approximately 700 unique learners undertook a course that was offered as computer-based training (CBT); Over 35 unique university courses were delivered by more than 30 instructors to 1,500 university students across the GridEd network; One-hundred-and-fifty-seven (157) students were funded to completed 43 student projects in topics of power systems and data science, and; Six (6) Historically Black Colleges and Universities (HBCUs) recruited as Affiliate Universities via Utility Partners. The professional training initiative and workforce development activities launched by this project will be sustained through EPRI’s collaborative business model with industry. Stimulating students to join the power engineering workforce of the future and the enhancement of tertiary training may continue to need government support.

14 SOLAR ENERGY↗

Electrode material comprising graphene-composite materials in a graphite network

A durable electrode material suitable for use in Li ion batteries is provided. The material is comprised of a continuous network of graphite regions integrated with, and in good electrical contact with a composite comprising graphene sheets and an electrically active material, such as silicon, wherein the electrically active material is dispersed between, and supported by, the graphene sheets.

25 ENERGY STORAGE↗

Data Analysis Challenges for Multi-Messenger Astrophysics

Recent multi-messenger observations of gravitational-wave and high-energy neutrino sources together with electromagnetic signatures have opened new ways of observing the Universe. These promise a future in which physics and astronomy will be advanced by combining observations and data from across the electromagnetic spectrum with gravitational waves and neutrinos. We consider the challenges the field is facing in fully utilizing data for multi-messenger astrophysics. Such data come from heterogeneous detector networks and standards, and their analysis is often time-critical to guide further observations. In this area, science capabilities depend on the interplay among observation, theory and computational/modeling work. Advances in data science and computing present additional opportunities and considerations in analyzing such data. We invited ADASS participants to a Birds of a Feather session to engage in discussion on the challenges and opportunities in data analysis for multimessenger astrophysics.

Peter S Shawhan↗

High-Power Lasers for Science and Society

Since the first demonstration of the laser in 1960 by Theodore Maiman at Hughes Research Laboratories, the principal defining characteristic of lasers has been their ability to focus unprecedented powers of light in space, time, and frequency. High-power lasers have, over the ensuing five and a half decades, illuminated entirely new fields of scientific endeavor as well as made a profound impact on society. While the United States pioneered lasers and their early applications, we have been eclipsed in the past decade by highly effective national and international networks in both Europe and Asia, which have effectively focused their energies, efforts, and resources to achieve greater scientific and societal impact. This white paper calls for strategic investment which, by striking an appropriate balance between distributing our precious national funds and establishing centers of excellence, will ensure a broad pipeline of people and transformative ideas connecting our world-leading universities, defining flagship facilities stewarded by our national laboratories, and driving innovation across industry, to fully exploit the potential of high-power lasers.

42 ENGINEERING↗

Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog

Abstract An atomic‐level understanding of radiation‐induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. Ensembles of quantum simulations of radiation damage in a polyethylene analog are performed using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out‐gassing products are computed. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out‐gassing products, though these correlations decrease with increasing atom recoil energy. The results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. Ultimately, the work provides a computational framework for determining the coupling between nonequilibrium chemistry in polymers and potential changes to macro‐scale properties that can aid in the interpretation of future radiation damage experiments on plastic materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Crystal Structure, Magnetic and Electrical Properties of Half-Doped Chromium Manganite La{sub 0.5}Sr{sub 0.5}Mn{sub 0.5}Cr{sub 0.5}O{sub 3}

Polycrystalline sample La{sub 0.5}Sr{sub 0.5}Mn{sub 0.5}Cr{sub 0.5}O{sub 3} (LSMCO) was prepared by a conventional solid-state reaction method in the air, and its structure was determined by Rietveld refinement using consistent resolution time-of-flight X-ray diffraction. Different structural models have been used for analysis of X-ray diffraction data recorded at room temperature, but the best fits have been found using a mixture of rhombohedral and an orthorhombic structural phases (42(1)%/57(1)%). The rhombohedral, centro-symmetric space group R 3-bar c(No.167,a≈√2a{sub p},c≈2√3a{sub p},Z=6) with octahedral tilting scheme a{sup −}a{sup −}a{sup −} leading to a three identical out-of-phase tilt angle of (Mn/Cr)-O{sub 6} octahedron along three perovskite main directions: x, y, and z-axes. The orthorhombic space group Pbnm(No.62,a≈b≈√2a{sub p},c≈2a{sub p},Z=4) with octahedral tilting scheme a{sup −}a{sup −}c{sup +}, leads to an anti-phase tilts of the same magnitude about [100] and [010] directions of the elementary specimen cell and in-phase tilt of different magnitude about the [001] direction. At low temperature 10 K, Rietveld refinement of powder diffraction data revealed that the crystal structure of sample is distorted with a single orthorhombic symmetry (space group Pbnm). Magnetic measurements indicate that our investigated sample exhibits an overall anti-ferromagnetic behavior mainly attributed to the frustration induced by both competing AFM Cr{sup 3+}-O-Cr{sup 3+}, Mn{sup 4+}-O-Mn{sup 4+} networks, and the mixed one Mn{sup 4+}-O-Cr{sup 3+}exchange magnetic interactions. The temperature dependence of the resistivity measured under zero field shows a semi-conducting behavior in the whole temperature range, which probably could be described by the adiabatic small polaron hoping model with relatively high polaron activation energy.

36 MATERIALS SCIENCE↗

Structural Anomalies and Electronic Properties of an Ionic Liquid under Nanoscale Confinement

Ionic liquids (ILs) promise far greater electrochemical performance compared to aqueous systems, yet key physicochemical properties governing their assembly at interfaces within commonly used graphitic nanopores remain poorly understood. Here, we combine synchrotron X-ray scattering with first-principles molecular dynamics simulations to unravel key structural characteristics of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([TFSI] – ) ionic liquids confined in carbon slit pores. X-ray scattering reveals selective pore filling due to size exclusion, while filled pores exhibit disruption in the IL intermolecular structure, the extent of which increases for narrower slit pores. First-principles simulations corroborate this finding and quantitatively describe how perturbations in the local IL structure, particularly the hydrogen-bond network, depend strongly on the degree of confinement. Despite significant deviations in structure under confinement, electrochemical stability remains intact, which is important for energy storage based on nanoporous carbon electrodes (e.g., supercapacitors).

36 MATERIALS SCIENCE↗

Developing a simulator-based satellite dataset for using machine learning techniques to derive aerosol-cloud-precipitation interactions in models and observations in a consistent framework

Aerosol-cloud-precipitation interactions (ACPI) remain a major uncertainty in understanding the Earth’s radiation budget and water cycle (including extremes). After decades of active research, various observationally based metrics have been developed to constrain ACPI in Earth System Models (ESMs), but direct comparison of model and data estimates can confound scientific understanding because limitations and uncertainties in sampling and retrieval procedures may combine with model deficiencies in process representations of ACPI to obstruct understanding. Furthermore, conventional ACPI metrics often vary from one regime to another, and the ACPI process representation in ESMs is also typically derived based on only a limited area/regime (even though the parameterization applies globally). To bridge the gap between models and data and to correctly describe ACPI in all regimes, we propose to construct a new CALIPSO-CloudSat merged dataset that is produced by the same algorithms used in satellite simulators in ESMs, and to use machine learning techniques to derive new ACPI metrics that can be accurately estimated by satellites and can provide meaningful constraints on cloud microphysical process representations in ESMs. The dataset will include measured and retrieved variables for aerosol, cloud, and precipitation from CALIPSO and CloudSat, and environmental variables from meteorological reanalysis. The data will be used to train a neural network to construct the ACPI metrics as a function of environmental conditions. The new ACPI formula will be used to constrain the ACPI in the Energy Exascale Earth System Model (E3SM), and to augment/reformulate the ACPI process representation in the E3SM to improve the simulation of the evolution of the atmosphere under different environmental conditions.

54 ENVIRONMENTAL SCIENCES↗