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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Zero CTE Glass in the Hubble Space Telescope

Orbiting high above the turbulence of the Earth's atmosphere, the Hubble Space Telescope (HST) has provided breathtaking views of astronomical objects never before seen in such detail. The steady diffraction-limited images allow this medium-size telescope to reach faint galaxies fainter than 30th stellar magnitude. Some of these galaxies are seen as early as 2 billion years after the Big Bang in a 13.7 billion year old universe. Up until recently, astronomers assumed that all of the laws of physics and astronomy applied back then as they do today. Now, using the discovery that certain supernovae are "standard candles," astronomers have found that the universe is expanding faster today than it was back then: the universe is accelerating in its expansion. The Hubble Space Telescope is a two-mirror Ritchey-Chretien telescope of 2.4m aperture in low earth orbit. The mirrors are made of Ultra Low Expansion (ULE) glass by Corning Glass Works. This material allows rapid figuring and outstanding performance in space astronomy applications. The paper describes how the primary mirror was mis-figured in manufacturing and later corrected in orbit. Outstanding astronomical images taken over the last 17 years show how the application of this new technology has advanced our knowledge of the universe. Not only has the acceleration of the expansion been discovered, the excellent imaging capability of HST has allowed gravitational lensing to become a tool to study the distribution of dark matter and dark energy in distant clusters of galaxies. The HST has touched practically every field of astronomy enabling astronomers to solve many long-standing puzzles. It will be a long time until the end of the universe when the density is near zero and all of the stars have long since evaporated. It is remarkable that humankind has found the technology and developed the ability to interpret the measurements in order to understand this dramatic age we live in.

Wood, H. John↗
DOE OSTI2022

Machine learning magnetism classifiers from atomic coordinates

The determination of magnetic structure poses a long-standing challenge in condensed matter physics and materials science. Experimental techniques such as neutron diffraction are resource-limited and require complex structure refinement protocols, while computational approaches such as first-principles density functional theory (DFT) need additional semi-empirical correction, and reliable prediction is still largely limited to collinear magnetism. Here, we present a machine learning model that aims to classify the magnetic structure by inputting atomic coordinates containing transition metal and rare earth elements. By building a Euclidean equivariant neural network that preserves the crystallographic symmetry, the magnetic structure (ferromagnetic, antiferromagnetic, and nonmagnetic) and magnetic propagation vector (zero or non-zero) can be predicted with an average accuracy of 77.8% and 73.6%. In particular, a 91% accuracy is reached when predicting no magnetic ordering even if the structure contains magneticelement(s). Ourworkrepresents onestepforwardtosolvingthegrand challenge of full magnetic structure determination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

On the flow-stress model of Preston, Tonks, and Wallace - Observations, parameter constraints, and implementations (Rev. 1)

A detailed discussion about the PTW flow-stress model has been presented, including theoretical considerations, model calibrations to experimental data, and model implementations in LANL ASC hydro-codes. The main findings are: In order to reproduce the intended behavior of the PTW model at high strain rates, the following conditions on the model parameters need to be valid: y 1 ≥ s 0 and y 2 ≥ β ; When the conditions above are not satisfied, PTW and PTW_Mod1 have slightly different behavior in the phonon-drag regime, and should be treated as different models. PTW exhibits a discontinuity above the critical strain rate. PTW_Mod1 does not show such a discontinuity but implies a different strain-rate dependence at high strain rates. Examples of this behavior include older calibrations for stainless steel and depleted uranium; In the thermal-activation regime, some flexibility was introduced in the original PTW model to allow for different rate-dependent behaviors at intermediate strain rates. Example: copper. However, many material calibrations do not require this extra flexibility, and the complexity and ambiguity of the intended behavior can be partially blamed for the inconsistent model implementations across ASC codes; The limit for the material constant p going to zero is well defined and leads to a simplified flow-stress equation, discontinuity free; Modern calibrations of the PTW parameters are done using Impala. Constraints on the PTW parameters are enforced; Implementation of the PTW model in LANL ASC hydro-codes suffered of several shortcom ings. At the time of writing, FLAG and xRAGE contain consistent and correct implemen tations of the PTW and PTW_Mod1 models. Corresponding changes to Pagosa have been suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Residual symmetries and scalar multiplet vacuum alignment in non-Abelian flavour models

We demonstrate that, upon minimizing a renormalizable, single-scalar potential invariant under a non-Abelian symmetry, special orientations in the associated vacuum alignment of the scalar multiplet correspond to the preservation of a discrete residual flavour symmetry in the broken phase of the theory. Conversely, we show that these special scalar alignments are perturbed when additional Lagrangian operators (e.g. renormalizable, multi-flavon operators and/or effective, higher-dimensional operators) are present that break said residual symmetry, leading to a vacuum reorientation and phenomenological consequences. We therefore construct a one-to-one correspondence principle between broken residual symmetries and vacuum alignment corrections, providing a mechanism to identify (and correct) a subtle but persistent form of phenomenologically relevant fine-tuning embedded in — but often ignored by — most successful non-Abelian flavour models. We first establish this correspondence in a set of toy models based on the S4 permutation symmetry, and then apply the lessons learned to the more realistic A4 Altarelli-Feruglio and ∆(27) Universal Texture Zero models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1985

Analysis of the new polarimeter for the Marshall Space Flight Center vector magnetograph

The magnetograph was upgraded in both electronic control of the magnetograph hardware and in the polarization optics. The problems associated with the orignal polarimeter were: (1) field of view errors associated with the natural birefringence of the KD*P crystals; (2.) KD*P electrode failure due to the halfwave dc voltage required in one of the operational sequences; and (3) breakdown of the retardation properties of some KD*Ps when exposed to a zero to halfwave modulation (DC) scheme. The new polarimeter gives up the flexibility provided by two variable waveplates to adjust the retardances of the optics for a particular polarization measurement, but solves the problems associated with the original polarimeter. With the addition of the quartz quarterwave plates, a new optical alignment was developed to allow the remaining KD*P to correct for errors in the waveplates. The new optical alignment of the polarimeter is prescribed. The various sources of error, and how those errors are minimized so that the magnetograph can look at the transverse field in real time are discussed.

West, E. A.↗
NASA NTRS1991

One-way nesting for a primitive equation ocean model

Prognostic numerical models for atmospheric and oceanic circulations require initial fields, boundary conditions, and forcing functions in addition to a consistent set of partial differential equations, including a state relation and equations expressing conservation of mass, momentum, and energy. Depending on the horizontal domain to be modeled, the horizontal boundary conditions are either physically obvious or extremely difficult to specify consistently. If the entire atmosphere is modeled, periodic horizontal boundary conditions are appropriate. On the other hand, the physical horizontal boundaries on the entire ocean are solid walls. Obviously, the normal velocity at a solid wall is zero while the specification of the tangential velocity depends on the mathematical treatment of the horizontal viscous terms. Limitations imposed by computer capacity and cost, as well as research interests, have led to the use of limited area models to study flows in the atmosphere and ocean. The limited area models do not have physical horizontal boundaries, merely numerical ones. Correctly determining these open boundary conditions for limited-area numerical models has both intrigued and frustrated numerical modelers for decades. One common approach is to use the closed or solid wall boundary conditions for a limited-area model. The argument given for this approach is that the boundary conditions affect flow near the walls but that none of these effects are propagated into the interior. Therefore, one chooses a big enough domain that the central region of interest is not corrupted by the boundary flow. Research in progress to model the North Atlantic circulation vividly illustrates the pitfalls of this approach. Two model runs are compared: (1) the southern boundary at 20S between latitudes 0 and 40W is artificially closed; and (2) the same boundary is specified as open with an inward transport of 15 Sv (determined from a global model with the same physics) uniformly spread across the boundary. A comparison of both runs is presented.

Blake, D. W.↗
NASA NTRS1992

Nonlinear development and secondary instability of large-amplitude Goertler vortices in hypersonic boundary layers

The weakly nonlinear development of large-amplitude Goertler vortices in a small neighborhood of the neutral stability position given by the linear theory is considered. It is shown that if the basic state and the wall curvature satisfy a certain condition, the Goertler vortices will grow until they become so large as to drive a mean flow correction as large as the basic state. Attention is then given to the further downstream evolution of these large-amplitude vortices, and it is shown that the vortices have a triple layer structure which consists of a region of vortex activity bounded by two transition layers over which the amplitude of the harmonic part of the vortex decays to zero exponentially. The positions of the two transition layers are found to be governed by a free boundary problem, which is solved for a number of curvature distribution cases. The secondary instability of the two transition layers is investigated with respect to traveling waves which are pi/2 out of phase in the spanwise direction with the steady Goertler vortices.

Fu, Y.↗
DOE OSTI2023

Charged-Particle Bound States in Periodic Boxes

We consider the binding energy of a two-body system with a repulsive Coulomb interaction in a finite periodic volume. We define the finite-volume Coulomb potential as the usual Coulomb potential, except that the distance is defined the shortest separation between the two bodies in the periodic volume. We investigate this problem in one and three-dimensional periodic boxes and derive the asymptotic behavior of the volume dependence for bound states with zero angular momentum in terms of Whittaker functions. We benchmark our results against numerical calculations and show how the method can be used to extract asymptotic normalization coefficients for charged-particle bound states. Furthermore, the results we derive here have immediate applications for calculations of atomic nuclei in finite periodic volumes for the case where the leading finite-volume correction is associated with two charged clusters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites

In constructing finite models of enzyme active sites for quantum-chemical calculations, atoms at the periphery of the model must be constrained to stop unphysical rearrangements during geometry relaxation. A simple fixed-atom or “coordinate-lock” approach is commonly employed but leads to undesirable artifacts in the form of small imaginary frequencies. These preclude evaluation of finite-temperature free-energy corrections, limiting thermochemical calculations to enthalpies only. Full-dimensional vibrational frequency calculations are possible by replacing the fixed-atom constraints with harmonic confining potentials. Here, we compare that approach to an alternative strategy in which fixed-atom contributions to the Hessian are simply omitted. While the latter strategy does eliminate imaginary frequencies, it tends to underestimate both the zero-point energy and the vibrational entropy while introducing artificial rigidity. Harmonic confining potentials eliminate imaginary frequencies and provide a flexible means to construct active-site models that can be used in unconstrained geometry relaxations, affording better convergence of reaction energies and barrier heights with respect to the model size, as compared to models with fixed-atom constraints.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Computational simulation of corotational vortex merger using 0, 1, and 2 equation turbulence models

A computational study has been conducted to gain a better understanding of the role of turbulence in the merger of corotating vortices and in the decay of a single vortex. The flow field is simulated by using an inviscid flow model and zero-, one-, and two-equation turbulent-flow models. An implicit finite-difference procedure is employed to integrate the unsteady, two-dimensional, incompressible flow equations in a cross-plane. In the zero- and one-equation models, a spatially varying mixing-length model that simulates the streamline curvature effect is used to define an eddy viscosity. The computational merging distance criterion is in good agreement with the experimental one. In the case of the two-equation model, the turbulent kinetic energy and a modified rate of dissipation equation incorporating a curvature correction term are solved. A comparative study of the computational results corresponding to the various flow models and the available experimental data is presented.

Raj, P.↗
NASA NTRS1988

Risk analysis of earth return options for the Mars rover/sample return mission

Four options for return of a Mars surface sample to Earth were studied to estimate the risk of mission failure and the risk of a sample container breach that might result in the release of Martian life forms, should such exist, in the Earth's biosphere. The probabilities calculated refer only to the time period from the last midcourse correction burn to possession of the sample on Earth. Two extreme views characterize this subject. In one view, there is no life on Mars, therefore there is no significant risk and no serious effort is required to deal with back contamination. In the other view, public safety overrides any desire to return Martian samples, and any risk of damaging contamination greater than zero is unacceptable. Zero risk requires great expense to achieve and may prevent the mission as currently envisioned from taking place. The major conclusion is that risk of sample container breach can be reduced to a very low number within the framework of the mission as now envisioned, but significant expense and effort, above that currently planned is needed. There are benefits to the public that warrant some risk. Martian life, if it exists, will be a major discovery. If it does not, there is no risk.

Source record↗
NASA NTRS1996

Steering of Frequency Standards by the Use of Linear Quadratic Gaussian Control Theory

Linear quadratic Gaussian control is a technique that uses Kalman filtering to estimate a state vector used for input into a control calculation. A control correction is calculated by minimizing a quadratic cost function that is dependent on both the state vector and the control amount. Different penalties, chosen by the designer, are assessed by the controller as the state vector and control amount vary from given optimal values. With this feature controllers can be designed to force the phase and frequency differences between two standards to zero either more or less aggressively depending on the application. Data will be used to show how using different parameters in the cost function analysis affects the steering and the stability of the frequency standards.

Koppang, Paul↗
NASA NTRS2000

Inertial Effects in Suspension Dynamics

The present work analyses the dynamics of a suspension of heavy particles in shear flow. The magnitude of the particle inertia is given by the Stokes number St = m(gamma/6(pi)a, which is the ratio of the viscous relaxation time of a particle tau(sub p) = m=6pi(eta)a to the flow time gamma(sup -1). Here, m is the mass of the particle, a is its size, eta is the viscosity of the suspending fluid and gamma is the shear rate. The ratio of the Stokes number to the Reynolds number, Re = (rho)f(gamma)a(exp 2)/eta, is the density ratio rho(sub p)/rho(sub f). Of interest is to understand the separate roles of particle (St) and fluid (Re) inertia in the dynamics of suspensions. In this study we focus on heavy particles, rho(sub p)/rho(sub f) much greater than 1, for which the Stokes number is finite, but the Reynolds number is sufficiently small for inertial forces in the fluid to be neglected; thus, the fluid motion is governed by the Stokes equations. On the other hand, the probability density governing the statistics of the suspended particles satisfies a Fokker-Planck equation that accounts for both configuration and momentum coordinates, the latter being essential for finite St. The solution of the Fokker-Planck equation is obtained to O(St) via a Chapman-Enskog type-procedure, and the conditional velocity distribution so obtained is used to derive a configuration-space Smoluchowski equation with inertial corrections. The inertial effects are responsible for asymmetry in the relative trajectories of two spheres in shear flow, in contrast to the well known symmetric structure in the absence of inertia. Finite St open trajectories in the plane of shear suffer a downward lateral displacement resulting from the inability of a particle of finite mass to follow the curvature of the zero-Stokes-number pathlines. In addition to the induced asymmetry, the O(St) inertial perturbation dramatically alters the nature of the near-field trajectories. The stable closed orbits (for St = 0) in the plane of shear now spiral in, approaching particle-particle contact in the limit. All trajectories starting from an initial offset of O(St(sup 1/2) or less (which remain open for St = 0) also spiral in. The asymmetry of the trajectories leads to a non-Newtonian rheology and diffusive behavior. The latter because a given particle (moving along a finite St open trajectory) suffers a net displacement in the transverse direction after a single interaction. A sequence of such uncorrelated displacements leads to the particle executing a random walk. The inertial diffusivity tensor is anisotropic on account of differing strengths of interaction in the gradient and vorticity directions. Since the entire region (constituting an in finite area) of closed orbits in the plane of shear spirals onto contact for #finite St, the latter represents a singular surface for the pair-distribution function. The exact form of the pair-distribution function at contact is still, however, indeterminate in the absence of non-hydrodynamic effects. It should also be noted that finite St non-rectilinear flows do not support a spatially uniform number density owing to the cross-streamline inertial migration of particles.

J. F. Brady↗
DOE OSTI2021

Theoretical kinetics predictions for NH 2 + HO 2

Recent modeling studies of NH 3 oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies between existing literature mechanisms. In this study high level theoretical kinetics predictions have been obtained for the reaction of NH 2 with HO 2 , which has previously been highlighted as an important reaction with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations including large basis sets and high-level corrections to yield high accuracy (~0.2 kcal/mol) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature and pressure dependent kinetics. For the radical-radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constant as well as the branching to the NH 3 + O 2 , H 2 NO + OH, and HNO + H 2 O channels. Rate constants are also reported for the H 2 NO + OH reaction as they arise naturally from the analysis. The rate constant and branching fraction determined in this work for the NH 2 + HO 2 reaction deviate significantly from values used in most previous modeling studies. The fact that the main product channel is chain terminating, rather than propagating, has strong implications for modeling NH 3 ignition and oxidation, in particular at intermediate temperatures and elevated pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Collective coordinate fix in the path integral

Collective coordinates are frequently employed in path integrals to manage divergences caused by fluctuations around saddle points that align with classical symmetries. These coordinates parametrize a manifold of zero modes and more broadly provide judicious coordinates on the space of fields. However, changing from local coordinates around a saddle point to more global collective coordinates is remarkably subtle. The main complication is that the mapping from local coordinates to collective coordinates is generically multivalued. Consequently one is forced to either restrict the domain of path integral in a delicate way, or otherwise correct for the multivaluedness by dividing the path integral by certain intersection numbers. We provide a careful treatment of how to fix collective coordinates while accounting for these intersection numbers, and then demonstrate the importance of the fix for free theories. We also provide a detailed study of the fix for interacting theories and show that the contributions of higher intersections to the path integral can be nonperturbatively suppressed. Using a variety of examples ranging from single-particle quantum mechanics to quantum field theory, we explain and resolve various pitfalls in the implementation of collective coordinates. Published by the American Physical Society 2024

Bhattacharya, Arindam (ORCID:0000000244578926)↗
NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density- gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Quantum simulations are focused on MIT 25, 50 and 90 nm "well- tempered" MOSFETs and compared to classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are quantitatively consistent with I D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and sub-threshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

Svizhenko, Alexei↗
NASA NTRS2009

Fault Diagnostics and Prognostics for Large Segmented SRMs

We report progress in development of the fault diagnostic and prognostic (FD&P) system for large segmented solid rocket motors (SRMs). The model includes the following main components: (i) 1D dynamical model of internal ballistics of SRMs; (ii) surface regression model for the propellant taking into account erosive burning; (iii) model of the propellant geometry; (iv) model of the nozzle ablation; (v) model of a hole burning through in the SRM steel case. The model is verified by comparison of the spatially resolved time traces of the flow parameters obtained in simulations with the results of the simulations obtained using high-fidelity 2D FLUENT model (developed by the third party). To develop FD&P system of a case breach fault for a large segmented rocket we notice [1] that the stationary zero-dimensional approximation for the nozzle stagnation pressure is surprisingly accurate even when stagnation pressure varies significantly in time during burning tail-off. This was also found to be true for the case breach fault [2]. These results allow us to use the FD&P developed in our earlier research [3]-[6] by substituting head stagnation pressure with nozzle stagnation pressure. The axial corrections to the value of the side thrust due to the mass addition are taken into account by solving a system of ODEs in spatial dimension.

Luchinsky, Dmitry↗
DOE OSTI2021

Leading order corrections to the quantum extremal surface prescription

We show that a naïve application of the quantum extremal surface (QES) prescription can lead to paradoxical results and must be corrected at leading order. The corrections arise when there is a second QES (with strictly larger generalized entropy at leading order than the minimal QES), together with a large amount of highly incompressible bulk entropy between the two surfaces. We trace the source of the corrections to a failure of the assumptions used in the replica trick derivation of the QES prescription, and show that a more careful derivation correctly computes the corrections. Using tools from one-shot quantum Shannon theory (smooth min- and max-entropies), we generalize these results to a set of refined conditions that determine whether the QES prescription holds. We find similar refinements to the conditions needed for entanglement wedge reconstruction (EWR), and show how EWR can be reinterpreted as the task of one-shot quantum state merging (using zero-bits rather than classical bits), a task gravity is able to achieve optimally efficiently.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗