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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↗

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.↗

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.↗

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.↗

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.↗

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↗

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↗

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↗

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.↗

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↗

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↗

Extracting the Pion Distribution Amplitude from Lattice QCD through Pseudo-Distributions

The Light-Cone Distribution Amplitude (LCDA) encodes the non-perturbative information of the leading Fock component of the hadron wave function, therefore required for processes including exclusive hadron production. As the Pseudo-Nambu-Goldstone boson of QCD, the nonperturbative structure of the pion is of particular interest. Progress on the Lattice QCD calculation of the pion LCDA on O(a) -improved Wilson fermion ensembles at several lattice spacings is presented. Excited-state systematics are taken into account within a Bayesian Model Averaging framework. A Renormalization-Group-Invariant (RGI) ratio of matrix elements is formed for further extraction of the pion LCDA.

Kovner, Daniel↗

Characterization and thermal behavior of PrMO{sub 3} (M = Co or Ni) ceramic materials obtained from gelatin

Graphical abstract: The micrograph in figure shows sample calcined at temperature 900 °C. The sample exhibits morphology with considerable porosity and the formation of agglomerated nanometric particles. Gelatin provides the system with a large amount of organic matter, which is then removed during calcinations, favoring the appearance of pores in the material. Highlights: ► Oxides with PrNiO{sub 3} and PrCoO{sub 3} were prepared by new method synthesis. ► The gelatin, through its carboxylate groups and amine, is an efficient director. ► The obtained materials have magnetic properties and application in catalysis. ► The decomposition kinetic study of bonding groups of gelatin with metallic ions that takes part in the synthesis of PrMO{sub 3}. -- Abstract: Metal oxides with perovskite-type structure have attracted considerable interest in recent years due to their magnetic and electrical properties, as well as their catalytic activity. In this study, oxides with PrNiO{sub 3} and PrCoO{sub 3} composition were prepared by using gelatin powder as a precursor agent for its use as a catalyst. The powders obtained were calcined at 700 °C and 900 °C and characterized using the X-ray diffraction, thermal analysis (thermogravimetry and differential thermal analysis), infrared spectroscopy, temperature programed reduction and scanning electron microscopy techniques. Thermogravimetric data using the non-isothermal kinetic models of Flynn and Wall and “Model-free Kinetics” were used to determine the activation energy to study the decomposition kinetics of the ligand groups with system's metallic ions that takes part in the synthesis of PrMO{sub 3} (M = Ni or Co).

36 MATERIALS SCIENCE↗

Results of a Geant4 benchmarking study for bio‐medical applications, performed with the G4‐Med system

Geant4, a Monte Carlo Simulation Toolkit extensively used in bio-medical physics, is in continuous evolution to include newest research findings to improve its accuracy and to respond to the evolving needs of a very diverse user community. In 2014, the G4-Med benchmarking system was born from the effort of the Geant4 Medical Simulation Benchmarking Group, to benchmark and monitor the evolution of Geant4 for medical physics applications. The G4-Med system was first described in our Medical Physics Special Report published in 2021. Results of the tests were reported for Geant4 10.5. Purpose In this work, we describe the evolution of the G4-Med benchmarking system. Methods The G4-Med benchmarking suite currently includes 23 tests, which benchmark Geant4 from the calculation of basic physical quantities to the simulation of more clinically relevant set-ups. New tests concern the benchmarking of Geant4-DNA physics and chemistry components for regression testing purposes, dosimetry for brachytherapy with a 125 I source, dosimetry for external x-ray and electron FLASH radiotherapy, experimental microdosimetry for proton therapy, and in vivo PET for carbon and oxygen beams. Regression testing has been performed between Geant4 10.5 and 11.1. Finally, a simple Geant4 simulation has been developed and used to compare Geant4 EM physics constructors and physics lists in terms of execution times. Results In summary, our EM tests show that the parameters of the multiple scattering in the Geant4 EM constructor G4EmStandardPhysics_option3 in Geant4 11.1, while improving the modeling of the electron backscattering in high atomic number targets, are not adequate for dosimetry for clinical x-ray and electron beams. Therefore, these parameters have been reverted back to those of Geant4 10.5 in Geant4 11.2.1. The x-ray radiotherapy test shows significant differences in the modeling of the bremsstrahlung process, especially between G4EmPenelopePhysics and the other constructors under study (G4EmLivermorePhysics, G4EmStandardPhysics_option3, and G4EmStandardPhysics_option4). These differences will be studied in an in-depth investigation within our Group. Improvement in Geant4 11.1 has been observed for the modeling of the proton and carbon ion Bragg peak with energies of clinical interest, thanks to the adoption of ICRU90 to calculate the low energy proton stopping powers in water and of the Linhard–Sorensen ion model, available in Geant4 since version 11.0. Nuclear fragmentation tests of interest for carbon ion therapy show differences between Geant4 10.5 and 11.1 in terms of fragment yields. In particular, a higher production of boron fragments is observed with Geant4 11.1, leading to a better agreement with reference data for this fragment. Conclusions Based on the overall results of our tests, we recommend to use G4EmStandardPhysics_option4 as EM constructor and QGSP_BIC_HP with G4EmStandardPhysics_option4, for hadrontherapy applications. The Geant4-DNA physics lists report differences in modeling electron interactions in water, however, the tests have a pure regression testing purpose so no recommendation can be formulated.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Neutron-capture Element Abundances of 491 Stars in Milky Way Dwarf Satellite Galaxies from Medium-resolution Spectra

The chemical compositions of evolved stars in Local Group dwarf spheroidal galaxies (dSphs) provide insight into the galaxy’s past star formation and nucleosynthesis. Neutron-capture element abundances are especially interesting. In particular, s-process elements can provide a third chemical clock for resolving star formation histories in addition to core-collapse and Type Ia supernovae. Likewise, the primary sites of the r-process are still areas of extensive research. Until now, the number of stars with neutron-capture element abundances in dSphs has been limited by the need for stars bright enough for high-resolution spectroscopy. We present abundance measurements of the neutron-capture elements Sr, Y, Ba, and Eu with errors <0.4 dex—as well as new measurements of Mg—in 491 stars in Sculptor, Fornax, Draco, Sextans, and Ursa Minor. The large number of stars in our sample is possible because we used medium-resolution spectra from the DEIMOS spectrograph, assembling the largest homogeneous set of neutron-capture abundances in dSphs to date. By utilizing the abundances of both s- and r-process elements, we find evidence of an s-process contribution at early times in Sculptor from our measurements of [Ba/Fe]. This is a potential signature of s-process nucleosynthesis in fast-rotating massive stars. By comparing our measurements of [Eu/Fe] with [Mg/Fe], we show the need for an r-process source that has a short delay time to enrich stars in the dSphs. Thus, neutron star mergers are likely not the sole source of r-process material in dSphs.

79 ASTRONOMY AND ASTROPHYSICS↗

Neutrino mixings and grand unification: SU(5) GUT with anomaly free U(1){sub F}

The model of supersymmetric SU(5) GUT augmented with anomaly free U(1){sub F} flavor symmetry is presented. The field content and the U(1){sub F} charge assignment is obtained by specific embedding of SU(5) Multiplication-Sign U(1){sub F} in larger non-Abelian group. We focus on a particular case which gives very economical field content with the U(1){sub F} charges fixed in such a way that for quarks and leptons appealing texture zero Yukawa couplings are generated. The model gives realistic fermion masses and mixings and predict inverted hierarchical neutrino mass scenario with interesting implications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fullerene-Based In Situ Doping of N and Fe into a 3D Cross-Like Hierarchical Carbon Composite for High-Performance Supercapacitors

Fullerene-based carbons are interesting electrode materials for supercapacitors due to their unique carbon structures and tunable architectures at the molecular level. By presenting various functional groups with many elements on the fullerene cages, diverse in situ metal/nonmetal-doped carbon materials with enhanced pseudocapacitances and/or double layer capacitances can be prepared. Here, a fullerene derivative, ferrocenylpyrrolidine C 60 , containing nitrogen and iron, is chosen as the only precursor. A unique microstructure is fabricated by a liquid-liquid interfacial precipitation process. Subsequently, a facile, one-step annealing of the microstructure at different temperatures is performed. A series of in situ N and Fe-codoped laminated 3D hierarchical carbon composites in the shape of a cross are successfully synthesized. The as-prepared N and Fe-codoped carbon material treated at 700 °C exhibits a high specific capacitance of 505.4 F g -1 at 0.1 A g -1 . To the best knowledge, this is the highest supercapacitor capacitance based on fullerene electrode materials. The use of a fullerene derivative as an in-situ doped carbon for applications in energy storage opens a new avenue for developing future synthetic strategies to extend the repertoire of electrode materials with high performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Divergent Mechanistic Routes for the Formation of gem-Dimethyl Groups in the Biosynthesis of Complex Polyketides

The gem-dimethyl groups in polyketide-derived natural products add steric bulk and, accordingly, lend increased stability to medicinal compounds, however, our ability to rationally incorporate this functional group in modified natural products is limited. In order to characterize the mechanism of gem-dimethyl group formation, with a goal toward engineering of novel compounds containing this moiety, the gem-dimethyl group producing polyketide synthase (PKS) modules of yersiniabactin and epothilone were characterized using mass spectrometry. The work demonstrated, contrary to the canonical understanding of reaction order in PKSs, that methylation can precede condensation in gem-dimethyl group producing PKS modules. Experiments showed that both PKSs are able to use dimethylmalonyl acyl carrier protein (ACP) as an extender unit. Interestingly, for epothilone module8, use of dimethylmalonyl-ACP appeared to be the sole route to form a gem-dimethylated product, while the yersiniabactin PKS could methylate before or after ketosynthase condensation.

Poust, S↗