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NASA NTRS1986

Solar modulation of galactic cosmic rays: Contemporary observations and theories

The flux of galactic cosmic rays inside the solar system is modulated by the action of the complex magnetic fields carried from the Sun by the solar wind. This is apparent from the recurrent decrease of about 20% in the intensity of relativistic cosmic rays during sunspot maximum compared to sunspot minimum, from transient decreases due to solar flares and many other more subtle effects observed by ground stations for the last 50 years. Spacecraft observations of the spatial and temporal variations of cosmic ray flux during the last ten years have shown that the solar wind and cosmic-ray modulation extend to at least 30 astronomical units in the ecliptic plane. Present best guesses are that it goes out to 100 or 200 AU, perhaps less over the poles. Theories describing the mechanism of solar modulation are outlined and the importance of having a firm understanding of this mechanism to the study of other astrophysical phenomena is discussed.

Forman, M. A.↗

DOE OSTI2015

DIRECT DETECTION OF COMPLEX ORGANIC PRODUCTS IN ULTRAVIOLET (Lyα) AND ELECTRON-IRRADIATED ASTROPHYSICAL AND COMETARY ICE ANALOGS USING TWO-STEP LASER ABLATION AND IONIZATION MASS SPECTROMETRY

As discovery of complex molecules and ions in our solar system and the interstellar medium has proliferated, several groups have turned to laboratory experiments in an effort to simulate and understand these chemical processes. So far only infrared (IR) and ultraviolet (UV) spectroscopy has been able to directly probe these reactions in ices in their native, low-temperature states. Here we report for the first time results using a complementary technique that harnesses two-step two-color laser ablation and ionization to measure mass spectra of energetically processed astrophysical and cometary ice analogs directly without warming the ices—a method for hands-off in situ ice analysis. Electron bombardment and UV irradiation of H{sub 2}O, CH{sub 3}OH, and NH{sub 3} ices at 5 K and 70 K led to complex irradiation products, including HCO, CH{sub 3}CO, formamide, acetamide, methyl formate, and HCN. Many of these species, whose assignment was also strengthened by isotope labeling studies and correlate with IR-based spectroscopic studies of similar irradiated ices, are important ingredients for the building blocks of life. Some of them have been detected previously via astronomical observations in the interstellar medium and in cometary comae. Other species such as CH{sub 3}CO (acetyl) are yet to be detected in astrophysical ices or interstellar medium. Our studies suggest that electron and UV photon processing of astrophysical ice analogs leads to extensive chemistry even in the coldest reaches of space, and lend support to the theory of comet-impact-induced delivery of complex organics to the inner solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Actinyl–Actinyl interactions (AAIs) occur in pentavalent actinide systems, particularly for neptunium (Np), and lead to complex vibrational signals that are challenging to analyze and interpret. Previous studies have focused on neptunyl–neptunyl dimeric species, but trimers and tetramers have been identified as the primary motif for extended topologies observed in solid-state materials. Our hypothesis is that trimeric and tetrameric AAIs lead to the additional signals in the vibrational spectra, but this has yet to be explored systematically. Herein, we investigate three different neptunyl–neptunyl subunits (dimeric, trimeric, tetrameric) and determine the vibrational frequencies of the O=Np=O stretches using both computational and experimental approaches. Density Functional Theory (DFT) was used to identify distinct vibrational motions related to specific neptunyl oligomers and compared to previous literature precedent from Np(V) in HClO 4 and HCl systems. The vibrational behavior of Np(V) in HNO 3 was then evaluated via Raman spectroscopy. As the solution evaporated signals were linked to trimeric and tetrameric models. Solid phases produced in the evaporation include (NpO 2 ) 2 (NO 3 ) 2 (H 2 O) 5 and newly identified crystalline phase, Na(NpO 2 )(NO 3 ) 2 ·4H 2 O (NpNa). Furthermore, the combined computational studies and vibrational analysis provide evidence for unique observable vibrational bands for each polymerized subunit, allowing us to assign spectral features to trimeric and tetrameric models within three different simple anionic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Situating the Vector Density Approach Among Contemporary Continuum Theories of Dislocation Dynamics

Abstract For the past century, dislocations have been understood to be the carriers of plastic deformation in crystalline solids. However, their collective behavior is still poorly understood. Progress in understanding the collective behavior of dislocations has primarily come in one of two modes: the simulation of systems of interacting discrete dislocations and the treatment of density measures of varying complexity that are considered as continuum fields. A summary of contemporary models of continuum dislocation dynamics is presented. These include, in order of complexity, the two-dimensional statistical theory of dislocations, the field dislocation mechanics treating the total Kröner–Nye tensor, vector density approaches that treat geometrically necessary dislocations on each slip system of a crystal, and high-order theories that examine the effect of dislocation curvature and distribution over orientation. Each of theories contain common themes, including statistical closure of the kinetic dislocation transport equations and treatment of dislocation reactions such as junction formation. An emphasis is placed on how these common themes rely on closure relations obtained by analysis of discrete dislocation dynamics experiments. The outlook of these various continuum theories of dislocation motion is then discussed.

Engineering↗

DOE OSTI2022

Electron dynamics in extended systems within real-time time-dependent density-functional theory

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. Here we extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.

2D materials↗

DOE OSTI2022

Microscopic Theory of Nuclear Fission

Nuclear fission represents the ultimate test for microscopic theories of nuclear structure and reactions. Fission is a large-amplitude, time-dependent phenomenon taking place in a self-bound, strongly interacting many-body system. It should, at least in principle, emerge from the complex interactions of nucleons within the nucleus. The goal of microscopic theories is to build a consistent and predictive theory of nuclear fission by using as only ingredients protons and neutrons, nuclear forces, and quantum many-body methods. Thanks to a constant increase in computing power, such a goal has never seemed more within reach. This chapter gives an overview both of the set of techniques used in microscopic theories to describe the fission process and of some recent successes achieved by this class of methods.

Nuclear physics and radiation physics↗

DOE OSTI2024

Binding of Sulfates and Water to Monovalent Cations

The binding of the sulfate ligand group to monovalent cations in the presence of water is important for many systems. To understand the structure and energetics of sulfate complexes, we use density functional theory to study ethyl sulfate binding to the monovalent cations Li + , Na + , and K + , and to water. The free energies of binding and optimal structures are calculated for a range of the number of ethyl sulfates and waters. Without water, the most optimal structure for all the cations is bidentate binding by two ethyl sulfates, yielding a 4-fold coordination. With water, the lowest free energy structures also have two ethyl sulfates, but the coordination varies with cations. For complexes with water, the four oxygen atoms in the sulfate group enable multiple binding geometries for the cations and for hydrogen bonding with water. Many of these geometries differ in free energy by only a small amount (1–2 kcal/mol), meaning there will be multiple binding configurations in bulk solution. In comparison to the optimal structures for binding to the carboxylate group, there is more variation for binding to the sulfate group as a function of cation type and the number of waters. Further, the polarization of the atoms is significant and varies among the sulfate oxygen atoms. The water oxygen charge is often larger than that of sulfate oxygen, which plays a role in the preference for monodentate ligand binding to cations in the presence of water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Dynamical analysis of an orbiting three-rigid-body system

The development of multi-joint-spacecraft mission concepts calls for a deeper understanding of their nonlinear dynamics to inform and enhance system design. This paper presents a study of a three-finite-shape rigid-body system under the action of an ideal central gravitational field. The aim of this paper is to gain an insight into the natural dynamics of this system. The Hamiltonian dynamics is derived and used to identify relative attitude equilibria of the system with respect to the orbital reference frame. Then a numerical investigation of the behaviour far from the equilibria is provided using tools from modern dynamical systems theory such as energy methods, phase portraits and Poincarè maps. Results reveal a complex structure of the dynamics as well as the existence of connections between some of the equilibria. Stable equilibrium configurations appear to be surrounded by very narrow regions of regular and quasi-regular motions. Trajectories evolve on chaotic motions in the rest of the domain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Out of time order correlation of the Hubbard model with random local disorder

The out-of-time-order correlator (OTOC) serves as a powerful tool for investigating quantum information spreading and chaos in complex systems. We present a method employing non-equilibrium dynamical mean-field theory and coherent potential approximation combined with diagrammatic perturbation on the Schwinger–Keldysh contour to calculate the OTOC for correlated fermionic systems subjected to both random disorder and electron interaction. Furthermore, our key finding is that random disorder enhances the OTOC decay in the Hubbard model for the metallic phase in the weakly interacting limit. However, the current limitation of our perturbative solver restricts the applicability to weak interaction regimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Nearly Quantum-Limited Josephson-Junction Frequency-Comb Synthesizer

While coherently driven Kerr microcavities have rapidly matured as a platform for frequency-comb formation, such microresonators generally possess weak Kerr coefficients; consequently, triggering comb generation requires millions of photons to be circulating inside the cavity. This suppresses the role of quantum fluctuations in the dynamics of the comb. In this paper, we realize a minimal version of coherently driven Kerr-mediated microwave-frequency combs in the circuit quantum electrodynamics (cQED) architecture, where the fluctuations of the quantum vacuum are the primary limitation on comb coherence. We achieve a comb phase coherence of up to 35 μs, approaching the theoretical device quantum limit of 55 μs and vastly longer than the inherent lifetimes of the modes, of 13 ns. The ability within cQED to engineer stronger nonlinearities than optical microresonators, together with operation at cryogenic temperatures, and the excellent agreement of comb dynamics with quantum theory indicates a promising platform for the study of complex dynamics of quantum nonlinear systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Topological Band Theory for Non-Hermitian Hamiltonians

We develop the topological band theory for systems described by non-Hermitian Hamiltonians, whose energy spectra are generally complex. After generalizing the notion of gapped band structures to the non-Hermitian case, we classify “gapped” bands in one and two dimensions by explicitly finding their topological invariants. We find nontrivial generalizations of the Chern number in two dimensions, and a new classification in one dimension, whose topology is determined by the energy dispersion rather than the energy eigenstates. We then study the bulk-edge correspondence and the topological phase transition in two dimensions. Different from the Hermitian case, the transition generically involves an extended intermediate phase with complex-energy band degeneracies at isolated “exceptional points” in momentum space. Lastly, we also systematically classify all types of band degeneracies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Interference effects during the reradiation of ultrashort electromagnetic pulses by polyatomic systems

A theory of the reradiation of ultrashort electromagnetic pulses by arbitrary polyatomic systems of isolated complex atoms has been developed. The technique used allows the spatial inhomogeneity of the field of an ultrashort pulse and photon momenta in reradiation processes to be accurately taken into account. The angular distributions of the reradiation spectra have been obtained for an arbitrary number of atoms in the system. The processes of interference between the photon emission amplitudes are shown to give rise to characteristic “diffraction” maxima. We consider one-dimensional, two-dimensional, and three-dimensional rectangular lattices as examples as well as planar and cylindrical structures as models of planar nanosystems and nanotubes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1988

Three-Dimensional Complex Variables

Report presents new theory of analytic functions of three-dimensional complex variables. While three-dimensional system subject to more limitations and more difficult to use than the two-dimensional system, useful in analysis of three-dimensional fluid flows, electrostatic potentials, and other phenomena involving harmonic functions.

Martin, E. Dale↗

NASA NTRSDate not supplied

Experimental Testing of Advanced Generalized Predictive Control for Stability Augmentation and Vibration Reduction of Tiltrotor Aircraft

Generalized Predictive Control (GPC) is an advanced form of an adaptive control algorithm that uses experimentally acquired data to determine the input-output relationship of complex systems through a process called system identification (system ID). GPC has historically been applied to wind tunnel tests of dynamically-scaled tiltrotor aircraft for stability augmentation and vibration reduction since the complex nature of these dynamic systems does not lend itself well to traditional control theory. Advanced GPC (AGPC) improves upon traditional GPC by enabling self-adaptation as conditions change from those used to acquire the system ID and controller performance would normally erode. The present research expands upon previous analytical development and demonstration of AGPC with experimental demonstration. To support AGPC, this present work also identifies and describes figures of merit that define a good working controller and quantifies the uniqueness of the control inputs and quality of the system ID parameters. The present research demonstrates that AGPC consistently performs better than traditional GPC and can successfully adapt to changing conditions.

Active Controls↗

NASA NTRSDate not supplied

Experimental Testing of Advanced Generalized Predictive Control for Stability Augmentation and Vibration Reduction of Tiltrotor Aircraft

Active Controls↗

DOE OSTI2025

Fundamental Path Optimization Strategies for Extrusion-based Additive Manufacturing

Extrusion-based additive manufacturing processes begin with a software program, called a slicer, that generates layer geometry and fits toolpaths to each layer to define where material is to be extruded or deposited. Before the toolpaths are output as g-code for the additive manufacturing system to execute, the toolpaths should be optimized. Many complex optimization approaches using graph theory, Chinese postman problem, and other complex mathematical models exist, but these approaches are rarely used in daily printing operations and are not available through common slicing programs such as Cura and PrusaSlicer. Instead, path planning and optimization typically revolves around simpler, fully automated approaches such as inside out and next closest. This paper will explore the fundamental optimization strategies for toolpath planning and document a new implementation, available via open-source slicing software, that allows for greater control of the path planning process.

Roschli, Alex [ORNL] (ORCID:0000000213084632)↗

DOE OSTI2017

Method for assessing coal-floor water-inrush risk based on the variable-weight model and unascertained measure theory

Water inrush from coal-seam floors greatly threatens mining safety in North China and is a complex process controlled by multiple factors. This study presents a mathematical assessment system for coal-floor water-inrush risk based on the variable-weight model (VWM) and unascertained measure theory (UMT). In contrast to the traditional constant-weight model (CWM), which assigns a fixed weight to each factor, the VWM varies with the factor-state value. The UMT employs the confidence principle, which is more effective in ordered partition problems than the maximum membership principle adopted in the former mathematical theory. The method is applied to the Datang Tashan Coal Mine in North China. First, eight main controlling factors are selected to construct the comprehensive evaluation index system. Subsequently, an incentive-penalty variable-weight model is built to calculate the variable weights of each factor. Then, the VWM-UMT model is established using the quantitative risk-grade divide of each factor according to the UMT. On this basis, the risk of coal-floor water inrush in Tashan Mine No. 8 is divided into five grades. For comparison, the CWM is also adopted for the risk assessment, and a differences distribution map is obtained between the two methods. Finally, the verification of water-inrush points indicates that the VWM-UMT model is powerful and more feasible and reasonable. The model has great potential and practical significance in future engineering applications.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Rescuing a black hole in the large- q coupled SYK model

In this paper, we develop a general effective theory for two copies of the Sachdev-Ye-Kitaev (SYK) model with a time-dependent bilinear coupling. For a quantum quench problem with an initial state of the thermofield double state, we show how the evolution of the system is described by a complex reparametrization field with a classical Hamiltonian. We study correlation functions in this system and compare the large-q theory with the bulk low energy effective theory. In particular, we study the special case of a “rescued black hole”, which describes how a time-evolved thermofield double state can evolve to the ground state of a coupled SYK model by a carefully tuned time-dependent coupling. In the low energy region, there is a holographic dual interpretation, which is a geometry that crosses over from an eternal black hole to a global AdS2 vacuum. This family of geometries allow us to access the bulk region that would be the black hole interior without the rescue process. By comparing the large-q and low energy theory, we find that even in the low energy region the deviation from the low energy theory cannot be neglected if the rescue process starts late. This provides evidence that the low energy effective theory of the bulk fails near the inner horizon of the black hole. We note the possibility of a connection to a two-dimensional analog of the higher-dimensional black hole singularity.

2D Gravity↗