Analytic power-series solution of the Schroedinger equation for the helium atom.
Analytic power series solution of nonrelativistic Schroedinger equation for two-electron atom, assuming fixed nucleus and singlet and triplet S states
POWER SERIES↗
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Results for “State functions”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Ultrathin films as photomechanical transducers
In order to investigate the photomechanical effect in ultrathin films, several commercially available polymers of various structure and properties have been studied experimentally below the glass transition temperature. In the experiments using an Instron test machine equipped with a 200-g load cell and a microscope stage illuminator as the light source, the load at the fixed strain was recorded as a function of time. Plots of the steady-state change in stress as a function of the intensity of the incident radiation are presented for several of the materials studied. The response is found to be linear; the greater the intensity of the incident radiation, the greater is the change in stress.
Sarbolouki, M. N.↗
Reflection Modeling of the Black Hole Binary 4U 1630–47: The Disk Density and Returning Radiation
We present the analysis of X-ray observations of the black hole binary 4U 1630−47 using relativistic reflection spectroscopy. We use archival data from the Rossi X-ray Timing Explorer, Neil Gehrels Swift Observatory, and Nuclear Spectroscopic Telescope Array observatories, taken during different outbursts of the source between 1998 and 2015. Our modeling includes two relatively new advances in modern reflection codes: high-density disks, and returning thermal disk radiation. Accretion disks around stellar-mass black holes are expected to have densities well above the standard value assumed in traditional reflection models (i.e., n(e) ∼ 10^(15) per cu. cm). New high-density reflection models have important implications in the determination of disk truncation (i.e., the disk inner radius). This is because one must retain self-consistency in the irradiating flux and corresponding disk ionization state, which is a function of disk density and system geometry. We find that the disk density is n(e) ≥ 10^(20) per cu. cm across all spectral states. This density, combined with our constraints on the ionization state of the material, implies an irradiating flux impinging on the disk that is consistent with the expected theoretical estimates. Returning thermal disk radiation—the fraction of disk photons that bend back to the disk producing additional reflection components—is expected predominantly in the soft state. We show that returning radiation models indeed provide a better fit to the soft-state data, reinforcing previous results that show that in the soft state, the irradiating continuum may be blackbody emission from the disk itself.
Riley M. T. Connors↗
Phase-stabilized 2D/3D hetero-bilayers via lattice matching for efficient and stable inverted solar cells
2D-on-3D (2D/3D) perovskite heterostructures with engineered energy landscapes offer the potential to realize efficient and stable inverted solar cells. However, managing the energy landscape using 2D perovskites with thicker inorganic layers n > 1 necessitates the usage of the chemically unstable methylammonium MA + . Here, we synthesized formamidinium (FA)-rich and pure-FA n = 3 Ruddlesden-Popper (RPP) and Dion-Jacobson perovskite (DJP) single crystals by identifying ligands with suitably lattice-matched organic and inorganic components of the 2D lattice. These crystals were translated onto 3D perovskites as capping layers, forming 2D/3D hetero-bilayers (HBs). Degradation studies revealed that HBs with butylammonium-based RPPs as capping layers rapidly phase segregate into non-perovskites under combined extrinsic stressors, compromising the underlying 3D layer, whereas FA-rich DJPs based on 3-aminomethylpiperidine retain their phase stability. The DJP HBs also possess a favorable energy landscape and electron transport at the 2D/3D interface, enabling inverted solar cells with a champion PCE of 25.33% and remarkable stability.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Equation of state for Hf, Ta, W, Re, Os, Ir, Pt, and Au to multi-terapascal pressures from density-functional theory
We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Measurement of the muon neutrino charged-current mesonless cross section in the NOvA near detector
NOvA is a long-baseline accelerator neutrino experiment at Fermilab. Its physics goals include precision neutrino oscillation measurements, neutrino interaction cross-section measurements and beyond Standard Model explorations. We present a measurement of muon neutrino charged-current cross section with zero mesons in the final state at the NOvA near detector. This measurement is performed as a function of the kinematics of the final state muon. Our chosen interaction channel is especially sensitive to quasielastic and meson exchange current interactions and it provides handles for constraining the cross section systematic uncertainties in oscillation analyses in present and future experiments. For particle identification, we use a convolutional neural network (CNN) trained on individual particles simulated in the NOvA Near detector. This allows us to select the desired signal while reducing the potential bias from neutrino interaction modeling. We study strategies for constraining the remaining charged-pion background via Michel electron information in a template fitting approach. The main experimental result is a two-dimensional differential cross section as a function of final-state muon kinetic energy and polar angle. The parameters of this measurement, including binning and unfolding, were optimized to reduce the expected systematic uncertainty in the total cross section. The final result shows good agreement with the main GENIE-based simulation framework that was independently fine-tuned in NOvA. We finally propose improvements and subsequent steps that build on this analysis and further dissect the final states of neutrino interactions. This work has been supported by US DOE grant DE-SC0015684.
Sánchez Falero, Sebastián Jesús [Iowa State U.]↗
First principles reactive simulation for equation of state prediction
The high cost of density functional theory (DFT) has hitherto limited the ab initio prediction of the equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science strategies to provide an unprecedented ab initio performance analysis of the high explosive pentaerythritol tetranitrate (PETN). Comparison to both experiment and thermochemical predictions reveals important quantitative limitations of DFT for EOS prediction and thus the assessment of high explosives. In particular, we find that DFT predicts the energy of PETN detonation products to be systematically too high relative to the unreacted neat crystalline material, resulting in an underprediction of the detonation velocity, pressure, and temperature at the Chapman–Jouguet state. The energetic bias can be partially accounted for by high-level electronic structure calculations of the product molecules. Furthermore we demonstrate a modeling strategy for mapping chemical composition across a wide parameter space with limited numerical data, the results of which suggest additional molecular species to consider in thermochemical modeling.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal-Organic Frameworks
Abstract not provided
Mian, Mohammad Rasel↗
Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition
Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic length scales. Our results provide direct evidence that ultrafast excitation of LaTe 3 leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.
Orenstein, Gal [SLAC National Accelerator Laborato↗
Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition
Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic lengthscales. Our results provide direct evidence that ultrafast excitation of LaTe$_3$ leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.
FOS: Physical sciences↗
STEP and STEPSPL: Computer programs for aerodynamic model structure determination and parameter estimation
The successful parametric modeling of the aerodynamics for an airplane operating at high angles of attack or sideslip is performed in two phases. First the aerodynamic model structure must be determined and second the associated aerodynamic parameters (stability and control derivatives) must be estimated for that model. The purpose of this paper is to document two versions of a stepwise regression computer program which were developed for the determination of airplane aerodynamic model structure and to provide two examples of their use on computer generated data. References are provided for the application of the programs to real flight data. The two computer programs that are the subject of this report, STEP and STEPSPL, are written in FORTRAN IV (ANSI l966) compatible with a CDC FTN4 compiler. Both programs are adaptations of a standard forward stepwise regression algorithm. The purpose of the adaptation is to facilitate the selection of a adequate mathematical model of the aerodynamic force and moment coefficients of an airplane from flight test data. The major difference between STEP and STEPSPL is in the basis for the model. The basis for the model in STEP is the standard polynomial Taylor's series expansion of the aerodynamic function about some steady-state trim condition. Program STEPSPL utilizes a set of spline basis functions.
Batterson, J. G.↗
Linear canonical transformations of coherent and squeezed states in the Wigner phase space
It is shown that classical linear canonical transformations are possible in the Wigner phase space. Coherent and squeezed states are shown to be linear canonical transforms of the ground-state harmonic oscillator. It is therefore possible to evaluate the Wigner functions for coherent and squeezed states from that for the harmonic oscillator. Since the group of linear canonical transformations has a subgroup whose algebraic property is the same as that of the (2+1)-dimensional Lorentz group, it may be possible to test certain properties of the Lorentz group using optical devices. A possible experiment to measure the Wigner rotation angle is discussed.
Han, D.↗
Assessment of the Gaussian Covariance Approximation over an Earth-Asteroid Encounter Period
In assessing the risk an asteroid may pose to the Earth, the asteroids state is often predicted for many years, often decades. Only by accounting for the asteroids initial state uncertainty can a measure of the risk be calculated. With the asteroids state uncertainty growing as a function of the initial velocity uncertainty, orbit velocity at the last state update, and the time from the last update to the epoch of interest, the asteroids position uncertainties can grow to many times the size of the Earth when propagated to the encounter risk corridor. This paper examines the merits of propagating the asteroids state covariance as an analytical matrix. The results of this study help to bound the efficacy of applying different metrics for assessing the risk an asteroid poses to the Earth. Additionally, this work identifies a criterion for when different covariance propagation methods are needed to continue predictions after an Earth-encounter period.
planetary defense↗
Assessment of the Gaussian Covariance Approximation over an Earth-Asteroid Encounter Period
In assessing the risk an asteroid may pose to the Earth, the asteroids state is often predicted for many years, often decades. Only by accounting for the asteroids initial state uncertainty can a measure of the risk be calculated. With the asteroids state uncertainty growing as a function of the initial velocity uncertainty, orbit velocity at the last state update, and the time from the last update to the epoch of interest, the asteroids position uncertainties can grow to many times the size of the Earth when propagated to the encounter risk corridor. This paper examines the merits of propagating the asteroids state covariance as an analytical matrix. The results of this study help to bound the efficacy of applying different metrics for assessing the risk an asteroid poses to the Earth. Additionally, this work identifies a criterion for when different covariance propagation methods are needed to continue predictions after an Earth-encounter period.
uncertainty characterization↗
Random harmonic analysis program, L221 (TEV156). Volume 2: Supplemental system design and maintenenace document
Volume 2 of a two volume document is presented. A computer program, L222 (TEV 156), available for execution on the CDC 6600 computer is described. The program is capable of calculating steady-state solutions for linear second-order differential equations due to sinusoidal forcing functions. From this, steady-state solutions, generalized coordinates, and load frequency responses may be determined. Statistical characteristics of loads for the forcing function spectral shape may also be calculated using random harmonic analysis techniques. The particular field of application of the program is the analysis of airplane response and loads due to continuous random air turbulence.
Graham, M. L.↗
Plasma-Enhanced Atomic Layer Deposition Synthesis of Nanolayered Molybdenum Diselenide (MoSe 2 ) Thin Films for Nanoelectronics
Nanolayered molybdenum diselenide (MoSe 2 ) thin films were synthesized by plasma-enhanced atomic layer deposition (PE-ALD) using molybdenum pentachloride (MoCl 5 ) and diethyldiselenide (C 4 H 10 Se 2 ) precursors. Scanning and transmission electron microscopy revealed horizontally stacked nanolayers near the substrate and vertically oriented nanosheets at the surface of the film. X-ray diffraction confirmed the (002), (100), and (110) reflections of crystalline MoSe 2 , while X-ray photoelectron spectroscopy showed relative atomic concentrations of 33.5% Mo and 66.5% Se, consistent with stoichiometric MoSe 2 . Raman spectra exhibited characteristic E 1g , A 1g , and E$^1_{2g}$ vibrational modes. Field-effect transistors incorporating PE-ALD-grown MoSe 2 as the channel material displayed p-type behavior, demonstrating the potential of nanolayered MoSe 2 for nanoelectronic applications. This work demonstrates the feasibility of low-temperature, stoichiometric growth of nanolayered MoSe 2 by PE-ALD and its direct integration into transistor architectures.
36 MATERIALS SCIENCE↗
Simulating and Optimizing Quantum State Transport
The goal of this project was to produce an accurate simulator of the “pitch and catch” process of sending quantum states between SRF cavities, and to find a method for optimizing the control pumps. We developed a program in C++ to integrate the equations of motion with high speed and precision, and used this as a basis for finding an optimal control function to maximize the state transfer efficiency. To demonstrate this we have shown an example of an optimal drive function and the resulting system dynamics, as well as a heat map of the cost function for a range of drive amplitudes.
Weston, Jacob↗
Apollo flight crew vestibular assessment
Vestibular function in the weightless state of space flight is examined. Due to the lack of a systematic program to assess quantitatively the effects of space flight on crew vestibular function the analysis is based on qualitative information derived from motion sickness histories and subjective reporting by individual astronauts on the type and magnitude of vestibular disturbances experienced during and following their missions. It is concluded that the increased mobility afforded by the larger volume of the Apollo CM/LM resulted in a higher incidence of vestibular disturbances in the Apollo Program and that it is difficult to predict the likelihood of inflight vestibular problems. Quantitative examination of the effects of weightlessness on the vestibular function is recommended.
J.L. Homick↗