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DOE OSTI2018

Tests of neutrino interaction models with the MicroBooNE detector

I measure a large set of observables in inclusive charged current muon neutrino scattering on argon with the MicroBooNE liquid argon time projection chamber operating at Fermilab. I evaluate three neutrino interaction models based on the widely used GENIE event generator using these observables. The measurement uses a data set consisting of neutrino interactions with a final state muon candidate fully contained within the MicroBooNE detector. These data were collected in 2016 with the Fermilab Booster Neutrino Beam, which has an average neutrino energy of $800$ MeV, using an exposure corresponding to $5.0\times10^{19}$ protons-on-target. The analysis employs fully automatic event selection and charged particle track reconstruction and uses a data-driven technique to separate neutrino interactions from cosmic ray background events. I find that GENIE models consistently describe the shapes of a large number of kinematic distributions for fixed observed multiplicity, but I show an indication that the observed multiplicity fractions deviate from GENIE expectations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Quasielastic lepton scattering and back-to-back nucleons in the short-time approximation

Understanding quasielastic electron- and neutrino-scattering from nuclei has taken on new urgency with current and planned neutrino oscillation experiments, and with electron scattering experiments measuring specific final states, such as those involving nucleon pairs in “back-to-back” configurations. Accurate many-body methods are available for calculating the response of light (A ≤ 12) nuclei to electromagnetic and weak probes, but they are computationally intensive and only applicable to the inclusive response. In the present work we introduce a novel approach, based on realistic models of nuclear interactions and currents, to evaluate the short-time (high-energy) inclusive and exclusive response of nuclei. The approach accounts reliably for crucial two-nucleon dynamics, including correlations and currents, and provides information on back-to-back nucleons observed in electron and neutrino scattering experiments. We demonstrate that in the quasielastic regime and at moderate momentum transfers both initial- and final-state correlations, and two-nucleon currents are important for a quantitatively successful description of the inclusive response and final state nucleons. Finally, the approach can be extended to include relativistic—kinematical and dynamical—effects, at least approximately in the two-nucleon sector, and to describe the response in the resonance-excitation region.

6 ≤ A ≤ 19↗

DOE OSTI2021

Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation-π Interaction, and Confinement

Understanding ion solvation and transport under confinement is critical for a wide range of emerging technologies, including water desalination and energy storage. While molecular dynamics (MD) simulations have been widely used to study the behavior of confined ions, considerable deviations between simulation results depending on the specific treatment of intermolecular interactions remain. In the following, we present a systematic investigation of the structure and dynamics of two representative solutions, that is, KCl and LiCl, confined in narrow carbon nanotubes (CNTs) with a diameter of 1.1 and 1.5 nm, using a combination of first-principles and classical MD simulations. Our simulations show that the inclusion of both polarization and cation-π interactions is essential for the description of ion solvation under confinement, particularly for large ions with weak hydration energies. Beyond the variation in ion solvation, we find that cation-π interactions can significantly influence the transport properties of ions in CNTs, particularly for KCl, where our simulations point to a strong correlation between ion dehydration and diffusion. Finally, our study highlights the complex interplay between nanoconfinement and specific intermolecular interactions that strongly control the solvation and transport properties of ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Using multiple data sources to investigate foraging niche partitioning in sympatric obligate avian scavengers

As carrion feeders competing for a limited and ephemeral resource, avian scavengers are ideal model organisms to study mechanisms of niche partitioning. Previous work has focused on observations of species’ interactions at carcasses, and although fruitful, the inclusion of behavior beyond that at carcasses, such as movement patterns, could yield a more comprehensive understanding of mechanisms of foraging niche partitioning. Our goal was to assess how differences in physiological, morphological, and social characteristics between sympatric black vultures ( Coragyps atratus ) and turkey vultures ( Cathartes aura ) manifest interspecific variation in movement patterns, foraging habitats, and carcass use to reduce direct competition. Both species are obligate scavengers that co-occur across much of the New World. Turkey vultures are solitary foragers with enhanced olfactory capabilities and wings optimized for energy-efficient low-altitude soaring. Black vultures are aggressive, heavier bodied, and forage socially. We assessed interspecific variation in carcass exploitation using experimental carcass trials encompassing a range of habitats, carcass sizes, and seasons, and used GPS telemetry to compare how soaring conditions influenced daily space use and diurnal patterns of movement activity for each species. Turkey vultures occurred more often at small (i.e., rabbit) carcasses, and those obscured by forest cover than black vultures, and were the first vultures recorded at 94% of carcasses visited by both species. Both species increased movement rates and daily ranges when soaring conditions were favorable; however, turkey vultures had higher travel rates regardless of soaring conditions. Our results suggest the olfactory sense of turkey vultures allows them to locate smaller and visually obscured carcasses more efficiently than black vultures, facilitated by wing morphology that allows them to forage over large areas efficiently. Socially foraging black vultures appear specialized at locating larger carcasses in open habitats, which does not require as much foraging flight as turkey vultures. Our study illustrates how inclusion of movement ecology into niche partitioning studies provides a more complete understanding of the mechanisms of coexistence in avian scavenger guilds. This approach may provide important information to guide conservation efforts, such as supplemental feeding, of imperiled vulture species.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Linear starch and hexanoic acid complexation evaluated by isothermal titration calorimetry

Linear starch form inclusion complexes with fatty acids through hydrophobic interaction. The complexation between starch and fatty acid is affected by many factors, such as starch degree of polymerization (DP), fatty acid structure, and complexation conditions. There is limited information on the use of isothermal titration calorimetry (ITC) in understanding starch‐fatty acid interactions. The effects of temperature and concentration of hexanoic acid on the complexation of debranched waxy maize starch and potato amylose were investigated using ITC. The starch samples were characterized for their molecular size distribution and iodine affinity. Potato amylose and debranched waxy maize starch displayed a major peak DP of 330 and 25, and iodine affinity of 2.9 and 13.9, respectively. The ITC titration data were fitted best to a one set of binding site model. Complexation was exothermic and spontaneous for all reactions based on changes in enthalpy of free energy (ΔG). The binding affinity ( K a ) of debranched waxy maize starch for hexanoic acid decreased with an increase in temperature from 25 to 45°C. The K a and number of binding sites ( n ) for debranched waxy maize exceeded those of potato amylose, indicating a higher complexation of debranched waxy maize for hexanoic acid. The number of binding sites ( n ) and enthalpy of binding (Δ H ) values for both starches remained independent of temperature change. The ITC results demonstrated that debranched waxy maize starch was favored over potato amylose to complex hexanoic acid.

Arijaje, Emily Oluwaseun↗

DOE OSTI2016

Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges with a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

First-principles study of electron transport in ScN

We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy. Electron-phonon scattering is assessed by explicitly computing the q-dependent electron-phonon matrix elements, with the inclusion of the long-range electrostatic interaction. The influence of free-carrier screening on the electron transport is assessed using the random phase approximation. We find a notable enhancement of electron mobility when the carrier concentration exceeds 10 20 cm -3 . We calculate the room-temperature electron mobility in ScN to be 587 cm2 /Vs at low carrier concentrations. When the carrier concentration is increased, the electron mobility starts to decrease significantly around n = 10 19 cm -3 , and drops to 240 cm 2 /Vs at n = 10 21 cm -3 . We also explore the influence of strain in (111)- and (100)-oriented ScN films. For (111) films, we find that a 1.0% compressive epitaxial strain increases the in-plane mobility by 72 cm 2 /Vs and the out-of-plane mobility by 50 cm 2 /Vs. For (100) films, a 1.0% compressive epitaxial strain increases the out-of-plane mobility by as much as 172 cm2 /Vs, but has a weak impact on the in-plane mobility. Our study sheds light on electron transport in ScN at different electron concentrations and shows how strain engineering could increase the electron mobility.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Effects of defects and dephasing on charge and spin currents in two-dimensional topological insulators

Using the nonequilibrium Keldysh Green's function formalism, we investigate the effect of defects on the electronic structure and transport properties of two-dimensional topological insulators (TI). We demonstrate how the spatial flow of charge changes between the topologically protected edge and bulk states and show that elastically and inelastically scattering defects that preserve the time-reversal symmetry of the TI lead to qualitatively different effects on the TI's local electronic structure and its transport properties. Moreover, we show that the recently predicted ability to create highly spin-polarized currents by breaking the time-reversal symmetry of the TI via magnetic defects [J. S. Van Dyke and D. K. Morr, Phys. Rev. B 93, 081401 (2016)] is robust against the inclusion of a Rashba spin-orbit interaction and the effects of dephasing, and remains unaffected by changes over a wide range of the TI's parameters. We discuss how the sign of the induced spin currents changes under symmetry operations, such as reversal of bias and gate voltages, or spatial reflections. Finally, we show that the insight into the interplay between topology and symmetry of the magnetic defects can be employed for the creation of intriguing quantum phenomena, such as highly localized magnetic fields inside the TI.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

The influence of defects on magnetic properties of fcc-Pu

The influence of vacancies and interstitial atoms on magnetism in Pu is considered in the framework of the density functional theory. The crystal structure relaxation arising due to various types of defects is calculated using the molecular dynamics method with a modified embedded atom model. The local density approximation with explicit inclusion of Coulomb and spin-orbit interactions is applied in matrix invariant form to describe correlation effects in Pu with these types of defects. The calculations show that both vacancies and interstitials give rise to local moments in the f-shell of Pu in good agreement with experimental data for aged Pu. Magnetism appears due to the destruction of a delicate balance between spin-orbit and exchange interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Electron Density Determination, Bonding and Properties of Tetragonal Ferromagnetic Intermetallics

The project developed quantitative convergent-beam electron diffraction (QCBED) methods by energy-filtered transmission electron microscopy (EFTEM) and used them in combination with density functional theory (DFT) calculations to study the electron density distribution in metallic and intermetallic phases with different cubic and non-cubic crystal structures that comprise elements with d-electron shells. The experimental methods developed here focus on the bonding charge distribution as one of the quantum mechanical characteristics central for understanding of intrinsic properties and validation of DFT calculations. Multiple structure and temperature factors have been measured simultaneously from nano-scale volumes of high-quality crystal with sufficient accuracy and precision for comparison with electron density distribution calculations by DFT. The often anisotropic temperature factors for the different atoms and atom sites in chemically ordered phases can differ significantly from those known for relevant pure element crystals due to bonding effects. Thus they have been measured from the same crystal volumes from which the structure factors have been determined. The ferromagnetic ordered intermetallic phases FePd and FePt are selected as model systems for 3d-4d and 3d-5d electron interactions, while the intermetallic phases NiAl and TiAl are used to probe 3d-3p electron interactions. Additionally, pure transition metal elements with d-electrons have been studied. FCC metals exhibit well defined delocalized bonding charge in tetrahedral sites, while less directional, more distributed bonding charge attains in BCC metals. Agreement between DFT calculated and QCBED results degrades as d-electron levels fill in the elements, and for intermetallics as d-d interactions become prominent over p-d interactions. Utilizing the LDA+U approach enabled inclusion of onsite Coulomb-repulsion effects in DFT calculations, which can afford improved agreements with QCBED results. This implies that onsite Coulomb repulsion effects become non-negligible as the d-orbitals fill. The use of now easily measured low-order structure factors as an additional experimental metric in validation of DFT calculation of electronic structures of crystals offers potential to capture better both total energy related properties and details of the interatomic bonding in system with d-electron orbital contributions. This effort advanced the state of the art in quantitative TEM experimentation, provides original experimental data uniquely suited for new validation approaches of DFT calculations of d-electron affected transition metals and intermetallics.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Modified Iterative Extended Hueckel. 1: Theory

Iterative Extended Huekel is modified by inclusion of explicit effective internuclear and electronic interactions. The one electron energies are shown to obey a variational principle because of the form of the effective electronic interactions. The modifications permit mimicking of aspects of valence bond theory with the additional feature that the energies associated with valence bond type structures are explicitly calculated. In turn, a hybrid molecular, orbital valence, bond scheme is introduced which incorporates variant total molecular electronic density distributions similar to the way that Iterative Extended Hueckel incorporates atoms.

Aronowitz, S.↗

NASA NTRS1984

Transonic cascade flow analysis using viscous/inviscid coupling concepts

Transonic two-dimensional cascade flows have been analyzed using viscous/inviscid coupling concepts. A full potential cascade code is coupled with an inverse integral boundary layer/wake method that permits calculation of separated laminar or turbulent flow. The semi-inverse coupling method of Wigton converges slowly in the case of a strong shock in the region between the shock and the trailing edge. The location of a strong shock is not well predicted by the coupling method, which indicates the need for an entropy correction in the potential code or the inclusion of a shock-boundary layer interaction module.

Olling, C. R.↗

NASA NTRS1987

Transport properties of ions

The strong long-range interactions between (among) charged species require the inclusion of higher order contributions to the transport properties (viscosity, thermal conductivity, diffusion) of ionized gases than are required for neutral gases. These higher order contributions have been rewritten so that they are given in terms of universal functions which can be tabulated. Tables which provide for the rapid calculation of some higher order contributions to the transport properties of both ions and electrons are given. Some results which are useful for calculating the higher order contributions to the transport properties of mixtures of ions are also given. These results are applied to the ionic species in air at high temperatures.

Biolsi, Louis↗

NASA NTRS1991

An Exploratory Exercise in Taguchi Analysis of Design Parameters: Application to a Shuttle-to-space Station Automated Approach Control System

The chief goals of the summer project have been twofold - first, for my host group and myself to learn as much of the working details of Taguchi analysis as possible in the time allotted, and, secondly, to apply the methodology to a design problem with the intention of establishing a preliminary set of near-optimal (in the sense of producing a desired response) design parameter values from among a large number of candidate factor combinations. The selected problem is concerned with determining design factor settings for an automated approach program which is to have the capability of guiding the Shuttle into the docking port of the Space Station under controlled conditions so as to meet and/or optimize certain target criteria. The candidate design parameters under study were glide path (i.e., approach) angle, path intercept and approach gains, and minimum impulse bit mode (a parameter which defines how Shuttle jets shall be fired). Several performance criteria were of concern: terminal relative velocity at the instant the two spacecraft are mated; docking offset; number of Shuttle jet firings in certain specified directions (of interest due to possible plume impingement on the Station's solar arrays), and total RCS (a measure of the energy expended in performing the approach/docking maneuver). In the material discussed here, we have focused on single performance criteria - total RCS. An analysis of the possibility of employing a multiobjective function composed of a weighted sum of the various individual criteria has been undertaken, but is, at this writing, incomplete. Results from the Taguchi statistical analysis indicate that only three of the original four posited factors are significant in affecting RCS response. A comparison of model simulation output (via Monte Carlo) with predictions based on estimated factor effects inferred through the Taguchi experiment array data suggested acceptable or close agreement between the two except at the predicted optimum point, where a difference outside a rule-of-thumb bound was observed. We have concluded that there is most likely an interaction effect not provided for in the original orthogonal array selected as the basis for our experimental design. However, we feel that the data indicates that this interaction is a mild one and that inclusion of its effect will not alter the location of the optimum.

Deal, Don E.↗

NASA NTRS2010

Integration of Apollo Lunar Sample Data into Google Moon

The Google Moon Apollo Lunar Sample Data Integration project is a continuation of the Apollo 15 Google Moon Add-On project, which provides a scientific and educational tool for the study of the Moon and its geologic features. The main goal of this project is to provide a user-friendly interface for an interactive and educational outreach and learning tool for the Apollo missions. Specifically, this project?s focus is the dissemination of information about the lunar samples collected during the Apollo missions by providing any additional information needed to enhance the Apollo mission data on Google Moon. Apollo missions 15 and 16 were chosen to be completed first due to the availability of digitized lunar sample photographs and the amount of media associated with these missions. The user will be able to learn about the lunar samples collected in these Apollo missions, as well as see videos, pictures, and 360 degree panoramas of the lunar surface depicting the lunar samples in their natural state, following collection and during processing at NASA. Once completed, these interactive data layers will be submitted for inclusion into the Apollo 15 and 16 missions on Google Moon.

Dawson, Melissa D.↗

DOE OSTI2018

Proceedings of the Future Markets Workshop

The inaugural Future Markets Workshop on Flexibility, held on July 26, 2017 in Washington DC, addressed questions on how power markets must transform when energy flexibility becomes increasingly valuable relative to energy production. Researchers were asked to submit their original analyses that explored concepts for how to specify, obtain, and compensate flexibility in electricity power systems. After broad marketing of the call for abstracts, presentations were selected based by a panel of experts in their respective fields. Presenters were invited to make a presentation at the Workshop and to write a full paper for this publication. Specific topics included quantifying flexibility, market design consumer interactions, financial mechanisms, and policy and regulation. Inclusion of a presentation or paper in this document does not imply endorsement of those ideas by either the US Department of Energy or the Siebel Energy Institute. Rather, their selection reflects the review panel’s judgement that these ideas have the potential to materially improve the operation of the power grid. This proceedings documents includes the full presentations that were given at the National Press Club on July 26, 2017 as well as the optional papers that were submitted by September 30, 2017.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Evaporation Sub-model Development for Volume of Fluid (eVOF) Method Applicable to Spray-Wall Interaction Including Film Characteristics with Validation at High Pressure and Temperature Conditions (Final Report)

Internal combustion engines have seen a great evolution over the last several decades through application of high pressure direct injection, multiple injections, and other technologies to reduced fuel consumption, NOx, and PM. Although combustion systems with advanced injection strategies have been studied extensively, there exists a significant fundamental knowledge gap on the fuel-spray interactions with the piston surface and chamber walls. Advanced computational codes validated with experimental techniques have to be developed for accurate representation of the drop impingement, fuel film formation, and vaporization. Current engine CFD spray models utilize a Lagrangian framework for modeling which lacks critical considerations of the physics pertaining to these interactions and thus requiring extensive parameterization, tuning and validation. The team from Michigan Technological University, University of Massachusetts Dartmouth, and Argonne National Laboratory is composed of experts in sprays, combustion, engines and CFD with a wide spectrum of knowledge including specific expertise in the area under consideration. In the proposed work, a VOF modeling approach has been adopted for the spray-wall interaction, film formation and spreading, and vaporization. With the inclusion of a vaporization submodel, a more predictive and accurate simulation of the spray-film was performed without extensive need of parameterization and tuning. Extensive experimentation of the spray-wall interaction under the range of conditions matching the thermodynamic and surface temperatures that occur in diesel and gasoline engines were conducted to validate the SWI submodels and for development of the evaporation sub-model, which has been implemented in the Converge software.

42 ENGINEERING↗

DOE OSTI2020

Evaporation Submodel Development for Volume of Fluid (eVOF) Method Applicable to Spray-Wall Interaction Including Film Characteristics with Validation at High Pressure and Temperature Conditions

Internal combustion engines have seen a great evolution over the last several decades through application of high pressure direct injection, multiple injections, and other technologies to reduced fuel consumption, NOx, and PM. Although combustion systems with advanced injection strategies have been studied extensively, there exists a significant fundamental knowledge gap on the fuel-spray interactions with the piston surface and chamber walls. Advanced computational codes validated with experimental techniques have to be developed for accurate representation of the drop impingement, fuel film formation, and vaporization. Current engine CFD (Computational Fluid Dynamics) spray models utilize a Lagrangian framework for modeling which lacks critical considerations of the physics pertaining to these interactions and thus requiring extensive parameterization, tuning and validation. The team from Michigan Technological University, University of Massachusetts Dartmouth, and Argonne National Laboratory is composed of experts in sprays, combustion, engines and CFD with a wide spectrum of knowledge including specific expertise in the area under consideration. In the proposed work, a VOF (Volume of Fluid) modeling approach has been adopted for the spray-wall interaction, film formation and spreading, and vaporization. With the inclusion of a vaporization submodel, a more predictive and accurate simulation of the spray-film was performed without extensive need of parameterization and tuning. Extensive experimentation of the spray-wall interaction under the range of conditions matching the thermodynamic and surface temperatures that occur in diesel and gasoline engines were conducted to validate the SWI submodels and for development of the evaporation submodel, which has been implemented in the flow solver.

42 ENGINEERING↗