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DOE OSTI2014

The Detection of Reactor Antineutrinos for Reactor Core Monitoring: an Overview

There have been new developments in the field of applied neutrino physics during the last decade. The International Atomic Energy Agency (IAEA) has expressed interest in the potentialities of antineutrino detection as a new tool for reactor monitoring and has created an ad hoc Working Group in late 2010 to follow the associated research and development. Several research projects are ongoing around the world to build antineutrino detectors dedicated to reactor monitoring, to search for and develop innovative detection techniques, or to simulate and study the characteristics of the antineutrino emission of actual and innovative nuclear reactor designs. We give, in these proceedings, an overview of the relevant properties of antineutrinos, the possibilities of and limitations on their detection, and the status of the development of a variety of compact antineutrino detectors for reactor monitoring.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Development of a Reference Database for Beta-Delayed Neutron Emission

Beta-delayed neutron emission is important for nuclear structure and astrophysics as well as for reactor applications. Significant advances in nuclear experimental techniques in the past two decades have led to a wealth of new measurements that remain to be incorporated in the databases. In this work, we report on a coordinated effort to compile and evaluate all the available β-delayed neutron emission data. The different measurement techniques have been assessed and the data have been compared with semi-microscopic and microscopic-macroscopic models. The new microscopic database has been tested against aggregate total delayed neutron yields, time-dependent group parameters in 6-and 8-group re-presentation, and aggregate delayed neutron spectra. New recommendations of macroscopic delayed-neutron data for fissile materials of interest to applications are also presented. The new Reference Database for Beta-Delayed Neutron Emission Data is available online.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Hexagonal boron nitride nanosheets (h-BNNS), the isoelectronic analog to graphene, have received interest over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity, and low cost. The functional groups that terminate boron and nitrogen zigzag and/or armchair edges directly affect their chemical, physical, and electronic properties. However, an understanding of the molecular edge termination present in h-BNNS is lacking. Here, high-resolution magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy, and plane-wave density-functional theory (DFT) calculations are used to determine the molecular edge termination in exfoliated h-BNNS. 1 H → 11 B cross-polarization MAS (CPMAS) SSNMR spectra of h-BNNS revealed multiple hydroxyl/oxygen coordinated boron edge sites that were not detectable in direct excitation experiments. A dynamic nuclear polarization (DNP)-enhanced 1 H → 15 N CPMAS spectrum of h-BNNS displayed four distinct 15 N resonances while a 2D 1 H{ 14 N} dipolar-HMQC spectrum acquired with fast MAS revealed three distinct 14 N environments. Plane-wave DFT calculations were used to construct model edge structures and predict the corresponding 11 B, 14 N and 15 N SSNMR spectra. Comparison of the experimental and predicted SSNMR spectra confirms that zigzag and armchair edges with both amine and boron hydroxide/oxide termination are present. The detailed characterization of h-BNNS molecular edge termination will prove useful for many material science applications. The techniques outlined here should also be applicable to understand the molecular edge terminations in other 2D materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Enhanced Raman Scattering on In-plane Anisotropic Layered Materials

Surface-enhanced Raman scattering (SERS) on two-dimensional (2D) layered materials has provided a unique platform to study the chemical mechanism (CM) of the enhancement due to its natural separation from electromagnetic enhancement. The CM stems from the basic charge interactions between the substrate and molecules. Despite the extensive studies of the energy alignment between 2D materials and molecules, an understanding of how the electronic properties of the substrate are explicitly involved in the charge interaction is still unclear. Lately, a new group of 2D layered materials with anisotropic structure, including orthorhombic black phosphorus (BP) and triclinic rhenium disulphide (ReS2), has attracted great interest due to their unique anisotropic electrical and optical properties. Herein, we report a unique anisotropic Raman enhancement on few-layered BP and ReS2 using copper phthalocyanine (CuPc) molecules as a Raman probe, which is absent on isotropic graphene and h-BN. According to detailed Raman tensor analysis and density functional theory calculations, anisotropic charge interactions due to the anisotropic carrier mobilities of the 2D materials are responsible for the angular dependence of the Raman enhancement. Our findings not only provide new insights into the CM process in SERS, but also open up new avenues for the exploration and application of the electronic properties of anisotropic 2D layered materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

A review of defects and disorder in multinary tetrahedrally bonded semiconductors [Defects and disorder in multinary tetrahedrally bonded semiconductors studied by experiment and theory]

Defects are critical to understanding the electronic properties of semiconducting compounds, for applications such as light-emitting diodes, transistors, photovoltaics, and thermoelectrics. In this review, we describe our work investigating defects in tetrahedrally bonded, multinary semiconductors, and discuss the place of our research within the context of publications by other groups. We applied experimental and theory techniques to understand point defects, structural disorder, and extended antisite defects in one semiconductor of interest for photovoltaic applications, Cu 2 SnS 3 . We contrast our findings on Cu 2 SnS 3 with other chemically related Cu-Sn-S compounds, as well as structurally related compounds such as Cu 2 ZnSnS 4 and Cu(In,Ga)Se 2 . We find that evaluation of point defects alone is not sufficient to understand defect behavior in multinary tetrahedrally bonded semiconductors. In the case of Cu 2 SnS 3 and Cu 2 ZnSnS 4 , structural disorder and entropy-driven cation clustering can result in nanoscale compositional inhomogeneities which detrimentally impact the electronic transport. Therefore, it is not sufficient to assess only the point defect behavior of new multinary tetrahedrally bonded compounds; effects such as structural disorder and extended antisite defects must also be considered. Altogether, this review provides a framework for evaluating tetrahedrally bonded semiconducting compounds with respect to their defect behavior for photovoltaic and other applications, and suggests new materials that may not be as prone to such imperfections.

14 SOLAR ENERGY↗

DOE OSTI2022

Electronic structure, magnetic properties, and pairing tendencies of the copper-based honeycomb lattice Na 2 Cu 2 TeO 6

Spin-1/2 chains with alternating antiferromagnetic (AFM) and ferromagnetic (FM) couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density-matrix renormalization-group (DMRG) methods, we have systematically studied the dimerized chain system Na 2 Cu 2 TeO 6 with a d 9 electronic configuration. Near the Fermi level, in the nonmagnetic phase the dominant states are mainly contributed by the Cu 3d x 2 -y 2 orbitals highly hybridized with the O 2p orbitals, leading to an “effective” single-orbital low-energy model. By calculating the relevant hoping amplitudes, we explain the size and sign of the exchange interactions in Na 2 Cu 2 TeO 6 . In addition, a single-orbital Hubbard model is constructed for this dimerized chain system where the quantum fluctuations are taken into account. Both AFM and FM couplings (leading to an ↑|-|↓-|↓-↑| state) along the chain were found in our DMRG and Lanczos calculations, in agreement with density functional theory and neutron-scattering results. The hole pairing binding energy ΔE is predicted to be negative at Hubbard U~ 11eV, suggesting incipient pairing tendencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Organization of the 17th Advanced Accelerator Concepts (AAC16) Workshop by the IEEE. Final Scientific/Technical Report On AWARD NO. DE-SC0015635

The 2016 Workshop on Advanced Accelerator Concepts (AAC) was held at the Gaylord Hotel and Conference Center, National Harbor, Maryland, from July 31 through August 5, 2016. This workshop was the seventeenth in a biennial series that began at Los Alamos National Laboratory in 1982 with a workshop on laser acceleration of particles (see AIP Conf. Proc. 91). AAC16 was organized under the sponsorship of the IEEE Council on Superconductivity with financial support from the U. S. Department of Energy Office of High Energy Physics and the National Science Foundation. The scope of the AAC Workshop has grown since 1982 to encompass a broad range of topics related to advancing accelerator science and technology beyond its current scientific and technical limits and is now an internationally acknowledged forum for interdisciplinary discussions on advanced accelerator and beam physics/technology concepts covering the widest possible range of applications. The Workshop continued the trend of growing worldwide participation, attracting world wide participation. The Workshop had a total of 256 attendees comprising (including the U.S.) representatives from 11 countries representing 65 different institutions. Each day’s schedule began with plenary sessions covering broad, cross disciplinary interests or general tutorial topics as selected by the Program Committee, followed by a break out into more narrowly focused working groups. The Workshop was organized into eight Working Groups each with a published statement of topical focus, scope of discussion and goals. A summary of the Working Group activities and conclusions is included in the American Institute of Physics’ (AIP) Conference Proceedings now available as an on line open source document. It has been a long tradition of the AAC workshops to encourage strong student participation. This is accomplished in part by subsidizing student attendance, done for this work shop by using funds from the DOE and National Science Foundation to significantly reduce student registration fees. As a result the registered student participation was 75 persons, or 29% of the total attendance of 256 persons, the highest percentage student enrollment the Workshop has ever had. This is the final report for the DOE Office of Science/Office of High Energy Physics grant NO. DE-SC0015635, entitled “Organization of the17th Advanced Accelerator Concepts Workshop by the IEEE.”

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

NNSA Advanced Photon Source Sector Opportunities Workshop (Workshop Summary)

An NNSA-Argonne National Laboratory workshop to define NNSA and external partner mission needs and opportunities at the Advanced Photon Source was held February 15-17, 2022. This workshop summary provides a fresh look at NNSA’s evolving mission needs, partner agency and university interests, x-ray photon characteristics, and technical requirements to meet those needs. The workshop was organized according to four breakout groups: Coupling dynamic drivers to a synchrotron, High explosives and chemical sciences, Process-structure-performance: X-ray experiments to understand materials behaviors, and Process-structure-performance: manufacturing and aging. This summary report describes the workshop outcomes, and the preliminary conceptual design for a dedicated Defense Materials Science Sector (DMSS) at the Advanced Photon Source.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Particle-fluid interactions for flow measurements

Study has been made of the motion of single particle and of group of particles, emphasizing solid particles in gaseous fluid. Velocities of fluid and particle are compared for several conditions of physical interest. Mean velocity and velocity fluctuations are calculated for single particle, and some consideration is given to multiparticle systems.

Berman, N. S.↗

NASA NTRS2001

A Co-Investigator Proposal for the Cornell University CAPER Rocket: Cleft Accelerated Plasma Experiment Rocket

The objectives are: 1) To support the Cornell wave instruments in a study of dayside ion outflow. 2) In conjunction with the U. of Alaska ground optical data, a prime objective was to measure the topside Cusp ion spectra responsible for dayside proton aurora. If such a correlative measurement could be made, then monitoring of this cusp precipitation from the ground could be routinely achieved. The nature of Cusp ions has and will continue to provide information about dayside magnetic reconnection. 3) A third objective was to study the dayside microburst electron precipitation from the BPS/CPS population. The Scifer rocket flight showed a bursty electron population at 1000 km altitude correlated closely with pulsation ground aurora on closed field lines. The frequency of this pulsating aurora is about 1 Hz. Ground pulsation measurements have recorded dayside bursts of Pc1 waves which could very well be the source of the electrons responsible for the pulsating aurora. In support of the Caper flight, UNH provided ground induction antennas to measure the equatorial Pc1 waves that might be dumping trapped electrons from the Central Plasma Sheet population. The Caper flight was launched on the last day of the window and all the Cornell and UNH instrumentation worked perfectly. Unfortunately the rocket trajectory flew very far to the west of the ground site at Longyearbyen missing conjugacy by several hundred kilometers. This meant the intended aurora was not crossed and all the ground experiments were far from being near the foot print of the rocket ruling out correlative science. The "miss" was primarily due to a decision during the countdown by the Andoya Rocket Range to move the azimuth of the rocket to the west to avoid Norwegian fishing boats at the splash point of the first two stages, and to make matters worse, the dispersion of the fourth stage of the rocket added entirely in this direction. Although no publications have resulted from the UNH data up to this point, a joint publication with the U. of Alaska group using both the Scifer and Caper data is in preparation. The data will continue to be worked on. There is interest in the Caper data as evidence by two recent papers presented at the "Low Latitude Boundary Layer Chapman Conference" held in New Orleans, Louisiana in April 2001.

Arnoldy, Roger L.↗

NASA NTRS2003

Exploring the Solar System Activities Outline: Hands-On Planetary Science for Formal Education K-14 and Informal Settings

Activities by NASA scientists and teachers focus on integrating Planetary Science activities with existing Earth science, math, and language arts curriculum. The wealth of activities that highlight missions and research pertaining to the exploring the solar system allows educators to choose activities that fit a particular concept or theme within their curriculum. Most of the activities use simple, inexpensive techniques that help students understand the how and why of what scientists are learning about comets, asteroids, meteorites, moons and planets. With these NASA developed activities students experience recent mission information about our solar system such as Mars geology and the search for life using Mars meteorites and robotic data. The Johnson Space Center ARES Education team has compiled a variety of NASA solar system activities to produce an annotated thematic outline useful to classroom educators and informal educators as they teach space science. An important aspect of the outline annotation is that it highlights appropriate science content information and key science and math concepts so educators can easily identify activities that will enhance curriculum development. The outline contains URLs for the activities and NASA educator guides as well as links to NASA mission science and technology. In the informal setting educators can use solar system exploration activities to reinforce learning in association with thematic displays, planetarium programs, youth group gatherings, or community events. Within formal education at the primary level some of the activities are appropriately designed to excite interest and arouse curiosity. Middle school educators will find activities that enhance thematic science and encourage students to think about the scientific process of investigation. Some of the activities offered are appropriate for the upper levels of high school and early college in that they require students to use and analyze data.

Allen, J. S.↗

NASA NTRS2004

Characterization of the Distribution of Siderophile and Highly Siderophile Elements in the Milton and Eagle Station Pallasites

We examine the partitioning characteristics of several siderophile elements and HSE in the Eagle Station and Milton pallasites to determine if the D(sup Metal/Silicate) in natural systems are comparable to the range of values determined for synthetic systems. Eagle Station and Milton are particularly appropriate for this type of study because previous studies have shown that bulk samples of these meteorites have much higher abundances of siderophile elements and HSE than bulk samples of main group pallasites or mesosiderites. Thus, the expectation that initiated this study was that the abundances of at least some elements of interest present in the silicate phases may be at levels sufficiently high to be determined via in situ spot analysis using laser ablation ICP-MS.

Hillebrand, J. T.↗

NASA NTRS2012

Nucleobases and other Prebiotic Species from the Ultraviolet Irradiation of Pyrimidine in Astrophysical Ices

Nucleobases are N-heterocycles that are the informational subunits of DNA and RNA, and are divided into two families: pyrimidine bases (uracil, cytosine, and thymine) and purine bases (adenine and guanine). Nucleobases have been detected in meteorites and their extraterrestrial origin confirmed by isotope measurement. Although no Nheterocycles have ever been observed in the ISM, the positions of the 6.2-m interstellar emission features suggest a population of such molecules is likely to be present. In this work we study the formation of pyrimidine-based molecules, including nucleobases, as well as other species of prebiotic interest, from the ultraviolet (UV) irradiation of pyrimidine in combinations of H2O, NH3, CH3OH, and CH4 ices at low temperature, in order to simulate the astrophysical conditions under which prebiotic species may be formed in the interstellar medium and icy bodies of the Solar System. Experimental: Gas mixtures are prepared in a glass mixing line (background pressure approx. 10(exp -6)-10(exp -5) mbar). Relative proportions between mixture components are determined by their partial pressures. Gas mixtures are then deposited on an aluminum foil attached to a cold finger (15-20 K) and simultaneously irradiated with an H2 lamp emitting UV photons (Lyman and a continuum at approx.160 nm). After irradiation samples are warmed to room temperature, at which time the remaining residues are recovered to be analyzed with liquid and gas chromatographies. Results: These experiments showed that the UV irradiation of pyrimidine mixed in these ices at low temperature leads to the formation of several photoproducts derived from pyrimidine, including the nucleobases uracil and cytosine, as well as their precursors 4(3H)-pyrimidone and 4-aminopyrimidine (Fig. 1). Theoretical quantum calculations on the formation of 4(3H)-pyrimidone and uracil from the irradiation of pyrimidine in pure H2O ices are in agreement with their experimental formation pathways. In those residues, other species of prebiotic interest such as urea and the amino acids glycine and alanine could also be identified. However, no pyrimidine derivatives containing CH3 groups, including the third nucleobase thymine, could be identified, suggesting that the addition of methyl groups to pyrimidine is not an efficient process.

DNA and RNA↗

NASA NTRS2015

International Observe the Moon Night: An Effective Model for Public Engagement with NASA Content

International Observe the Moon Night (InOMN) is an annual world-wide public engagement event designed with the goal of inspiring the public to want to learn more about NASAs contributions to planetary science and exploration, using the Earths Moon as an entryway, and to provide connections to do so [1,2,3]. InOMN will celebrate its 6th anniversary on September 19, 2015.Registration statistics from the past five years show an average of 500 InOMN events are held in 50 countries and 45 U.S. states per year (Figure 1), with over half of the events occurring outside the U.S. Host survey data indicate that approximately 55,000 to 75,000people participate in InOMN events each year. The consistent hosting of InOMN events across the U.S. and around the world indicates an interest by hosts in sharing lunar and planetary science with their local communities, as well as connecting with a larger international group of fellow space enthusiasts on an annual basis.

K-12-Schools↗

DOE OSTI2012

MC21 analysis of the nuclear energy agency Monte Carlo performance benchmark problem

Due to the steadily decreasing cost and wider availability of large scale computing platforms, there is growing interest in the prospects for the use of Monte Carlo for reactor design calculations that are currently performed using few-group diffusion theory or other low-order methods. To facilitate the monitoring of the progress being made toward the goal of practical full-core reactor design calculations using Monte Carlo, a performance benchmark has been developed and made available through the Nuclear Energy Agency. A first analysis of this benchmark using the MC21 Monte Carlo code was reported on in 2010, and several practical difficulties were highlighted. In this paper, a newer version of MC21 that addresses some of these difficulties has been applied to the benchmark. In particular, the confidence-interval-determination method has been improved to eliminate source correlation bias, and a fission-source-weighting method has been implemented to provide a more uniform distribution of statistical uncertainties. In addition, the Forward-Weighted, Consistent-Adjoint-Driven Importance Sampling methodology has been applied to the benchmark problem. Results of several analyses using these methods are presented, as well as results from a very large calculation with statistical uncertainties that approach what is needed for design applications. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1992

X ray observations of late-type stars using the ROSAT all-sky survey

The ROSAT mission made the first x ray survey of the entire sky using an imaging detector. Although ROSAT is a joint NASA/German project and involves direct American participation during its second phase of pointed observations, the all-sky survey remains the sole property of the German investigators. NASA grant represented the first use of ROSAT data analysis funds to support direct American participation in the ROSAT all-sky survey. The project involved a collaborative agreement between the Joint Institute for Laboratory Astrophysics (JILA) and the Max-Planck-Institut fur Extraterrestrische Physik (MPE) where JILA supplied MPE with a post-doctoral research associate with experience in the field of stellar (coronal) x ray emission to work within their ROSAT group. In return, members of the cool star research group at JILA were given the opportunity to collaborate on projects involving ROSAT all-sky survey data. Both sides have benefitted (and still benefit) from this arrangement since MPE suffers from a shortage of researchers who are interested in x ray emission from 'normal' stars and white dwarfs. MPE has also drawn upon experience in optical identification of x ray sources from the Einstein Extended Medium Sensitivity Survey in planning their own identification strategies for the ROSAT all-sky survey. The JILA cool stars group has benefitted since access to all-sky survey data has expanded the scope of their already extensive research programs involving multiwavelength observations of late-type stars. ROSAT was successfully launched on 1 June 1990 and conducted the bulk of the survey from 30 July 1990 to 25 January 1991. Data gaps in the survey have subsequently been made up. At the time of this writing (February 1992), the survey data have been processed once with the Standard Analysis Software System (SASS). A second processing will soon begin with improvements made to the SASS to correct errors and bugs found while carrying out scientific projects with data from the first processing. We outline the major research activities of Dr. Fleming over the past year (detailed accounts of his activities during the first two years of this grant can be found in the first-year and second-year status reports on this grant). Regarding the three specific projects which were proposed in the original proposal, two of them (White Dwarfs and Late M Dwarfs) are near completion. The results are described in two conference proceedings which are appended.

Linsky, Jeffrey L.↗

DOE OSTI2020

Fused ring non-fullerene acceptors with benzothiophene dioxide end groups and their side chain effect investigations

The development of small molecule-based non-fullerene acceptors (NF-SMAs) greatly advanced the performances of polymer solar cells (PSCs) in recent years. As the foreseeability of commercializing this technology in the future, interest in reducing the materials cost is rising. To this end, efforts have been made in this work on exploring the usage of commercially available chemical segment of benzothiophene dioxide (BC) in constructing efficient NF-SMAs. Thus, we designed and synthesized two BC-based NF-SMAs, which showed high power conversion efficiency (PCE) of 7.59% also by device engineering and side chain engineering. Our work revealed the full potential of using BC end groups in constructing high-performance NF-SMAs and demonstrated the application of side chain engineering in tuning material properties and performances.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Hot versus cold: The dichotomy in spherical accretion of cooling flows onto supermassive black holes in elliptical galaxies, galaxy groups, and clusters

Feedback heating from active galactic nuclei (AGNs) has been commonly invoked to suppress cooling flows predicted in hot gas in elliptical galaxies, galaxy groups, and clusters. Previous studies have focused on if and how AGN feedback heats the gas but have little paid attention to its triggering mechanism. Using spherically symmetric simulations, we investigate how large-scale cooling flows are accreted by central supermassive black holes (SMBHs) in eight well-observed systems and find an interesting dichotomy. In massive clusters, the gas develops a central cooling catastrophe within about the cooling time (typically ∼100-300 Myr), resulting in cold-mode accretion onto SMBHs. However, in our four simulated systems on group and galaxy scales at a low metallicity Z = 0.3 Z {sub ☉}, the gas quickly settles into a long-term state that has a cuspy central temperature profile extending to several tens to about 100 pc. At the more realistic solar metallicity, two groups (with R {sub e} ∼ 4 kpc) still host the long-term, hot-mode accretion. Both accretion modes naturally appear in our idealized calculations where only cooling, gas inflow, and compressional heating are considered. The long-term, hot-mode accretion is maintained by the quickly established closeness between the timescales of these processes, preferably in systems with low gas densities, low gas metallicities, and importantly, compact central galaxies, which result in strong gravitational acceleration and compressional heating at the intermediate radii. Our calculations predict that central cuspy temperature profiles appear more often in smaller systems than galaxy clusters, which instead often host significant cold gas and star formation.

79 ASTRONOMY AND ASTROPHYSICS↗