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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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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Cometary implications of the internal energy distributions of the C2 and C3 radicals produced in the photolysis of the C2H and C3H2

The C2 and C3 radicals are prominent emission in the visible region of cometary spectra. Observational evidence exists that suggests these radicals are formed as granddaughter fragments in the photolysis of more stable molecules. Likely candidates for these parent molecules ar C2H2, C3H4 (allene), and CH3C2H (propyne). Recent laboratory studies were performed on all of these parent molecules and they indicate that they can indeed produce the observed cometary radicals. In the case of C2H2, the laboratory evidence suggest that C2 is formed via the following mechanisms: (1) C2H2 + photon(193 nm) yields C2H + H; and (2) C2H + photon(193 nm) yields C2 + H. Evidence is presented to show that the C2 radical produced in the second reaction occurs in a variety of electronic, vibrational, and rotational states. It is argued that this is a result of conical intersections in the potential energy curves and the density of states associated with these curves. Since this is a property of the C2H radical similar initial product state distributions are expected to occur in comets. This means that any models of the C2 emission may have to start off with rotationally excited C2 radicals in both the singlet and the triplet manifolds. When C3H4 (allene) and CH3C2H (propyne) were photolyzed, the C3 radical is formed. In the allene case, laboratory evidence shows that the C3 radical is formed via the following mechanism: (1) C3H4 + photon(193 nm) yields C3H2 + H2; and (2) C3H2 + photon(193 nm) yields C3 + H2. More C3 is formed in the case of allene than in the propyne case, even though the absorption cross section for propyne is a factor of 2 larger. This suggests that competing dissociation pathways are present during the photolysis of propyne that are not available to allene. The observed quantum state distributions of the C3 product were the same for both parent molecules, indicating that the same intermediate state is involved. These observations can be understood if the excited propyne formed in the initial absorption step isomerizes to excited allene before it dissociates to the same daughter compound. This postulate was tested by comparing RRKM calculations of the isomerization rate of excited propyne versus the decomposition rate to other products.

Jackson, William M.↗
NASA NTRS2013

Broad Search for Unstable Resonant Orbits in the Planar Circular Restricted Three-Body Problem

Unstable resonant orbits in the circular restricted three-body problem have increasingly been used for trajectory design using optimization and invariant manifold techniques.In this study, several methods for computing these unstable resonant orbits are explored including flyby maps, continuation from two-body models, and grid searches. Families of orbits are computed focusing on the Jupiter-Europa system, and their characteristics are explored. Different parameters such as period and stability are examined for each set of resonantor bits, and the continuation of several specific orbits is explored in more detail.

unstable resonant orbits↗
NASA NTRS1982

Pulsed radiolysis of model aromatic polymers and epoxy based matrix materials

Models of primary processes leading to deactivation of energy deposited by a pulse of high energy electrons were derived for epoxy matrix materials and polyl-vinyl naphthalene. The basic conclusion is that recombination of initially formed charged states is complete within 1 nanosecond, and subsequent degradation chemistry is controlled by the reactivity of these excited states. Excited states in both systems form complexes with ground state molecules. These excimers or exciplexes have their characteristics emissive and absorptive properties and may decay to form separated pairs of ground state molecules, cross over to the triplet manifold or emit fluorescence. ESR studies and chemical analyses subsequent to pulse radiolysis were performed in order to estimate bond cleavage probabilities and net reaction rates. The energy deactivation models which were proposed to interpret these data have led to the development of radiation stabilization criteria for these systems.

Gupta, A.↗
DOE OSTI2024

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe 2 S 2 (SCH 3 ) 4 ] 2–,3–,4– , [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S- p -tol) 4 ] 2– , and [Fe 2 S 2 (S- o -xyl) 4 ] 2– Complexes

Iron–sulfur clusters are crucial for biological electron transport and catalysis. Obtaining accurate geometries, energetics, manifolds of their excited electronic states, and reduction energies is important to understand their role in these processes. Here, using a [2Fe–2S] model complex with Fe II and Fe III oxidation states, which leads to different charges, i.e., [Fe 2 S 2 (SMe) 4 ] 2–,3–,4– , we benchmarked a variety of computational methodologies ranging from density functional theory (DFT) to post-Hartree–Fock methods, including complete active space self-consistent field (CASSCF), multireference configuration interaction, the second-order N-electron valence state perturbation theory (NEVPT2), and the linearized integrand approximation of adiabatic connection (AC0) approaches. Additionally, we studied three experimentally well-characterized complexes, [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S-o-tol) 4 ] 2– , and [Fe 2 S 2 (S-o-xyl) 4 ] 2– , via DFT methods. We conclude that the dynamic electron correlation is important for accurately predicting the geometry of these complexes. Broken symmetry (BS) DFT correctly predicts experimental geometries of low-spin multiplicity, while CASSCF does not. However, BS-DFT significantly overestimates the difference between the low- and high-spin electronic states for a given oxidation state. At the same time, CASSCF underestimates it but provides relative energies closer to the reference NEVPT2 results. Finally, AC0 provides energetics of NEVPT2 quality with the additional advantage of being able to use large CASSCF sizes. NEVPT2 gives the best estimates of the Fe III /Fe III → Fe II /Fe III (4.27 eV) and Fe II /F III → Fe II /F II (7.72 eV) reduction energies. The results provide insight into the electronic structure of these complexes and assist in the understanding of their physical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Constraints on the two-dimensional pseudospin-$\frac{1}{2}$Mott insulator description of $\mathrm{Sr_2IrO_4}$

Sr 2 IrO 4 has often been described via a simple, one-band pseudospin-$\frac{1}{2}$ model subject to electron-electron interactions on a square lattice, fostering analogies with cuprate superconductors believed to be well described by a similar model. In this work we argue - based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations - that a pseudospin-$\frac{1}{2}$ model fails to capture the full complexity of the system. We show instead that a realistic multiband Hubbard Hamiltonian, accounting for the full correlated t 2g manifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions and yields quantitative agreement with experiments. Our analysis establishes that the j 3/2 states make up a substantial percentage of the low-energy spectral weight, i.e., approximately 74% as determined from the integration of the j-resolved spectral function in the 0 to -1.64eV energy range. Therefore, the results in our work are of relevance not only to Ir-based materials but also more generally to multiorbital materials with closely spaced energy scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

On-shell correlators and color-kinematics duality in curved symmetric spacetimes

We define a perturbatively calculable quantity — the on-shell correlator — which furnishes a unified description of particle dynamics in curved spacetime. Specializing to the case of flat and anti-de Sitter space, on-shell correlators coincide precisely with on-shell scattering amplitudes and boundary correlators, respectively. Remarkably, we find that symmetric manifolds admit a generalization of on-shell kinematics in which the corresponding momenta are literally the isometry generators of the spacetime acting on the external kinematic data. These isometric momenta are intrinsically non-commutative but exhibit on-shell conditions that are identical to those of flat space, thus providing a common language for computing and representing on-shell correlators which is agnostic about the underlying geometry. Afterwards, we compute tree-level on-shell correlators for biadjoint scalar (BAS) theory and the nonlinear sigma model (NLSM) and learn that color-kinematics duality is manifested at the level of fields under a mapping of the color algebra to the algebra of gauged isometries on the spacetime manifold. Last but not least, we present a field theoretic derivation of the fundamental BCJ relations for on-shell correlators following from the existence of certain conserved currents in BAS theory and the NLSM.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Active learning of ternary alloy structures and energies

Abstract Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner. Here, we combine active learning with a dropout graph convolutional network (dGCN) as a surrogate model to explore the complex materials space of high-entropy alloys (HEAs). We train the dGCN on the formation energies of disordered binary alloy structures in the Pd-Pt-Sn ternary alloy system and improve predictions on ternary structures by performing reduced optimization of the formation free energy, the target property that determines HEA stability, over ensembles of ternary structures constructed based on two coordinate systems: (a) a physics-informed ternary composition space, and (b) data-driven coordinates discovered by the Diffusion Maps manifold learning scheme. Both reduced optimization techniques improve predictions of the formation free energy in the ternary alloy space with a significantly reduced number of DFT calculations compared to a high-fidelity model. The physics-based scheme converges to the target property in a manner akin to a depth-first strategy, whereas the data-driven scheme appears more akin to a breadth-first approach. Both sampling schemes, coupled with our acquisition function, successfully exploit a database of DFT-calculated binary alloy structures and energies, augmented with a relatively small number of ternary alloy calculations, to identify stable ternary HEA compositions and structures. This generalized framework can be extended to incorporate more complex bulk and surface structural motifs, and the results demonstrate that significant dimensionality reduction is possible in thermodynamic sampling problems when suitable active learning schemes are employed.

Chemistry↗
DOE OSTI2024

Lie-algebraic Kähler sigma models with U(1) isotropy

We discuss various questions that emerge in connection with the Lie-algebraic deformation of the sigma model in two dimensions. First, we supersymmetrize the original model endowing it with the minimal and extended supersymmetries. Then we derive the general hypercurrent anomaly in both cases. In the latter case this anomaly is one-loop but is somewhat different from the standard expressions one can find in the literature because the target manifold is nonsymmetric. We also show how to introduce the twisted masses and the term, and study the Bogomol’nyi–Prasad–Sommerfield equation for instantons, in particular the value of the topological charge. Then we demonstrate that the second loop in the function of the nonsupersymmetric Lie-algebraic sigma model is due to an infrared effect. To this end we use a supersymmetric regularization. We also conjecture that the above statement is valid for higher loops too, similar to the parallel phenomenon in four-dimensional super-Yang-Mills. In the second part of the paper we develop a special dimensional reduction—namely, starting from the two-dimensional Lie-algebraic model we arrive at a quasi-exactly solvable quantum-mechanical problem of the Lamé type.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Long way to Ricci flatness

We study two-dimensional weighted N = (2) supersymmetric CP models with the goal of exploring their infrared (IR) limit. WCP(N, N ~ ) are simplified versions of world-sheet theories on non-Abelian strings in four-dimensional N = 2 QCD. In the gauged linear sigma model (GLSM) formulation, WCP(N, N ~ ) has N charges +1 and N ~ charges –1 fields. As well-known, at N ~ = N this GLSM is conformal. Its target space is believed to be a non-compact Calabi-Yau manifold. We mostly focus on the N = 2 case, then the Calabi-Yau space is a conifold.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Preserving nonlinear constraints in variational flow filtering data assimilation

Data assimilation aims to estimate the states of a dynamical system by optimally combining sparse and noisy observations of the physical system with uncertain forecasts produced by a computational model. The states of many dynamical systems of interest obey nonlinear physical constraints, and the corresponding dynamics is confined to a certain sub-manifold of the state space. Standard data assimilation techniques applied to such systems yield posterior states lying outside the manifold, violating the physical constraints. This work focuses on particle flow filters which use stochastic differential equations to evolve state samples from a prior distribution to samples from an observation-informed posterior distribution. The variational Fokker-Planck (VFP)—a generic particle flow filtering framework—is extended to incorporate non-linear, equality state constraints in the analysis. To this end, two algorithmic approaches that modify the VFP stochastic differential equation are discussed: (i) VFPSTAB, to inexactly preserve constraints with the addition of a stabilizing drift term, and (ii) VFPDAE, to exactly preserve constraints by treating the VFP dynamics as a stochastic differential-algebraic equation (SDAE). Additionally, an implicit-explicit time integrator is developed to evolve the VFPDAE dynamics. The strength of the proposed approach for constraint preservation in data assimilation is demonstrated on three test problems: the double pendulum, Korteweg-de-Vries, and the incompressible Navier-Stokes equations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

An embedding for the big bang

A cosmological model is given that has good physical properties for the early and late universe but is a hypersurface in a flat five-dimensional manifold. The big bang can therefore be regarded as an effect of a choice of coordinates in a truncated higher-dimensional geometry. Thus the big bang is in some sense a geometrical illusion.

Wesson, Paul S.↗
NASA NTRS2006

High Fidelity Simulations of Unsteady Flow through Turbopumps and Flowliners

High fidelity computations were carried out to analyze the orbiter LH2 feedline flowliner. Computations were performed on the Columbia platform which is a 10,240-processor supercluster consisting of 20 Altix nodes with 512 processor each. Various computational models were used to characterize the unsteady flow features in the turbopump, including the orbiter Low-Pressure-Fuel-Turbopump (LPFTP) inducer, the orbiter manifold and a test article used to represent the manifold. Unsteady flow originating from the orbiter LPFTP inducer is one of the major contributors to the high frequency cyclic loading that results in high cycle fatigue damage to the gimbal flowliners just upstream of the LPFTP. The flow fields for the orbiter manifold and representative test article are computed and analyzed for similarities and differences. The incompressible Navier-Stokes flow solver INS3D, based on the artificial compressibility method, was used to compute the flow of liquid hydrogen in each test article.

Kiris, Cetin C.↗
NASA NTRS2005

High Fidelity Simulations for Unsteady Flow Through the Orbiter LH2 Feedline Flowliner

High fidelity computations were carried out to analyze the orbiter M2 feedline flowliner. Various computational models were used to characterize the unsteady flow features in the turbopump, including the orbiter Low-Pressure-Fuel-Turbopump (LPFTP) inducer, the orbiter manifold and a test article used to represent the manifold. Unsteady flow originating from the orbiter LPFTP inducer is one of the major contributors to the high frequency cyclic loading that results in high cycle fatigue damage to the gimbal flowliners just upstream of the LPFTP. The flow fields for the orbiter manifold and representative test article are computed and analyzed for similarities and differences. An incompressible Navier-Stokes flow solver INS3D, based on the artificial compressibility method, was used to compute the flow of liquid hydrogen in each test article.

Kiris, Cetin C.↗
NASA NTRS2006

Designing capture trajectories to unstable periodic orbits around Europa

The hostile environment of third body perturbations restricts a mission designer's ability to find well-behaved reproducible capture trajectories when dealing with limited control authority as is typical with low-thrust missions. The approach outlined in this paper confronts this shortcoming by utilizing dynamical systems theory and an extensive preexisting database of Restricted Three Body Problem (RTBP) periodic orbits. The stable manifolds of unstable periodic orbits are utilized to attract a spacecraft towards Europa. By selecting an appropriate periodic orbit, a mission designer can control important characteristics of the captured state including stability, minimum altitudes, characteristic inclinations, and characteristic radii among others. Several free parameters are optimized in the non-trivial mapping from the RTBP to a more realistic model. Although the ephemeris capture orbit is ballistic by design, low-thrust is used to target the state that leads to the capture orbit, control the spacecraft after arriving on the unstable quasi-periodic orbit, and begin the spiral down towards the science orbit. The approach allows a mission designer to directly target fuel efficient captures at Europa in an ephemeris model. Furthermore, it provides structure and controllability to the design of capture trajectories that reside in a chaotic environment.

low-thrust↗
DOE OSTI2021

Thermodynamically consistent semi-compressible fluids: a variational perspective

This paper presents (Lagrangian) variational formulations for single and multicomponent semi-compressible fluids with both reversible (entropy-conserving) and irreversible (entropy-generating) processes. Semi-compressible fluids are useful in describing low-Mach dynamics, since they are soundproof. These models find wide use in many areas of fluid dynamics, including both geophysical and astrophysical fluid dynamics. Specifically, the Boussinesq, anelastic and pseudoincompressible equations are developed through a unified treatment valid for arbitrary Riemannian manifolds, thermodynamic potentials and geopotentials. By design, these formulations obey the 1st and 2nd laws of thermodynamics, ensuring their thermodynamic consistency. This general approach extends and unifies existing work, and helps clarify the thermodynamics of semi-compressible fluids. To further this goal, evolution equations are presented for a wide range of thermodynamic variables: entropy density s, specific entropy η, buoyancy b, temperature T, potential temperature θ and a generic entropic variable χ; along with a general definition of buoyancy valid for all three semicompressible models and arbitrary geopotentials. Finally, the elliptic equation for the pressure perturbation (the Lagrange multiplier that enforces semi-compressibility) is developed for all three equation sets in the case of reversible dynamics, and for the Boussinesq/anelastic equations in the case of irreversible dynamics; and some discussion is given of the difficulty in formulating it for the pseudoincompressible equations with irreversible dynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Quantum complexity of time evolution with chaotic Hamiltonians

We study the quantum complexity of time evolution in large-N chaotic systems, with the SYK model as our main example. This complexity is expected to increase linearly for exponential time prior to saturating at its maximum value, and is related to the length of minimal geodesics on the manifold of unitary operators that act on Hilbert space. Using the Euler-Arnold formalism, we demonstrate that there is always a geodesic between the identity and the time evolution operator e -iHt whose length grows linearly with time. This geodesic is minimal until there is an obstruction to its minimality, after which it can fail to be a minimum either locally or globally. We identify a criterion — the Eigenstate Complexity Hypothesis (ECH) — which bounds the overlap between offdiagonal energy eigenstate projectors and the k-local operators of the theory, and use it to argue that the linear geodesic will at least be a local minimum for exponential time. We show numerically that the large-N SYK model (which is chaotic) satisfies ECH and thus has no local obstructions to linear growth of complexity for exponential time, as expected from holographic duality. In contrast, we also study the case with N = 2 fermions (which is integrable) and find short-time linear complexity growth followed by oscillations. Our analysis relates complexity to familiar properties of physical theories like their spectra and the structure of energy eigenstates and has implications for the hypothesized computational complexity class separations PSPACE * BQP/poly and PSPACE * BQSUBEXP/subexp, and the “fast-forwarding” of quantum Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

CP2 skyrmions and skyrmion crystals in realistic quantum magnets

Abstract Magnetic skyrmions are nanoscale topological textures that have been recently observed in different families of quantum magnets. These objects are called CP 1 skyrmions because they are built from dipoles—the target manifold is the 1D complex projective space, CP 1 ≅ S 2 . Here we report the emergence of magnetic CP 2 skyrmions in a realistic spin-1 model, which includes both dipole and quadrupole moments. Unlike CP 1 skyrmions, CP 2 skyrmions can also arise as metastable textures of quantum paramagnets, opening a new road to discover emergent topological solitons in non-magnetic materials. The quantum phase diagram of the spin-1 model also includes magnetic field-induced CP 2 skyrmion crystals that can be detected with regular momentum- (diffraction) and real-space (Lorentz transmission electron microscopy) experimental techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1973

NASTRAN analysis of an air storage piping system

The application of NASTRAN to a complex piping design evaluation problem is summarized. Emphasis is placed on structural modeling aspects, problems encountered in modeling and analyzing curved pipe sections, principal results, and relative merits of using NASTRAN as a pipe analysis and design tool. In addition, the piping and manifolding system was analyzed with SNAP (Structural Network Analysis Program). The parallel SNAP study provides a basis for limited comparisons between NASTRAN and SNAP as to solution agreement and computer execution time and costs.

Young, C. P., Jr.↗