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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Advanced Rotordynamic Nonlinear Transient Simulation

Advanced rotordynamic nonlinear transient-simulation program, TRANSIM, developed to predict response of high-performance rotating machinery to variety of forcing functions. Works by modal superposition of rotor and casing subsystems. Transient response of system calculated by numerical integration of equations of motion, performed in modal coordinates. Resulting data transformed back into physical coordinates as required to determine user-requested loads and accelerations as function of time. Used to analyze Space Shuttle main engine high-pressure fuel turbopump. TRANSIM written in FORTRAN 77.

Becht, D. G.↗
NASA NTRS1986

A generic multibody simulation

Described is a dynamic simulation package which can be configured for orbital test scenarios involving multiple bodies. The rotational and translational state integration methods are selectable for each individual body and may be changed during a run if necessary. Characteristics of the bodies are determined by assigning components consisting of mass properties, forces, and moments, which are the outputs of user-defined environmental models. Generic model implementation is facilitated by a transformation processor which performs coordinate frame inversions. Transformations are defined in the initialization file as part of the simulation configuration. The simulation package includes an initialization processor, which consists of a command line preprocessor, a general purpose grammar, and a syntax scanner. These permit specifications of the bodies, their interrelationships, and their initial states in a format that is not dependent on a particular test scenario.

Hopping, K. A.↗
NASA NTRS1985

A 3-dimensional Navier-Stokes-Euler code for blunt-body flow computations

The shock-layer flowfield is obtained with or without viscous and heat-conducting dissipations from the conservative laws of fluid dynamics equations using a shock-fitting implicity finite-difference technique. The governing equations are cast in curvilinear-orthogonal coordinates and transformed to the domain between the shock and the body. Another set of equations is used for the singular coordinate axis, which, together with a cone generator away from the stagnation point, encloses the computation domain. A time-dependent alternating direction implicit factorization technique is applied to integrate the equations with local-time increment until a steady solution is reached. The shock location is updated after the flowfield computation, but the wall conditions are implemented into the implicit procedure. Innovative procedures are introduced to define the initial flowfield, to treat both perfect and equilibrium gases, to advance the solution on a coarse-to-fine grid sequence, and to start viscous flow computations from their corresponding inviscid solutions. The results are obtained from a grid no greater than 28 by 18 by 7 and converged within 300 integration steps. They are of sufficient accuracy to start parabolized Navier-Stokes or Euler calculations beyond the nose region, to compare with flight and wind-tunnel data, and to evaluate conceptual designs of reentry spacecraft.

Li, C. P.↗
NASA NTRS1990

Optical alignments of the Cosmic Background Explorer (COBE) observatory

The angular alignments and stabilities of multiple components in a single coordinate system were determined using various alignment tooling techniques. These techniques use autocollimation measurements with a first order theodolite and transformation of coordinates to determine the relative alignment between various components with respect to a common set of COBE spacecraft coordinate axes. Optical-mechanical alignment techniques were also used to integrate the flight COBE observatory attitude control system module that consists of gyros, reaction wheels, and a momentum wheel. Particular attention is given to the techniques for alignments and stabilities of the earth scanners, sun sensors, far IR absolute spectrophotometer, Diffuse Infrared Background Experiment, and differential microwave radiometer antenna horn boresights.

Sampler, Henry P.↗
NASA NTRS2013

On the Use of Quartic Force Fields in Variational Calculations

The use of quartic force fields (QFFs) has been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this paper we outline and discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine(-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can effectively describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods. Cases are referenced where variational computations coupled with transformed QFFs produce accuracies compared to experiment for fundamental frequencies on the order of 5 cm(exp −1) and often as good as 1 cm(exp −1).

quartic force field↗
DOE OSTI2024

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

This article describes a method for calculating higher order or nonadiabatic corrections in Born–Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner–Weyl correspondence to map nuclear operators into functions on the classical phase space and the Moyal star product to represent operator multiplication on those functions. These are explained in the body of the paper. The result is a power series in κ 2 , where κ = (m/M)1/4 is the usual Born–Oppenheimer parameter. The lowest order term is the usual Born–Oppenheimer approximation, while higher order terms are nonadiabatic corrections. These are needed in calculations of electronic currents, momenta, and densities. The separation of nuclear and electronic degrees of freedom takes place in the context of the exact symmetries (for an isolated molecule) of translations and rotations, and these, especially translations, are explicitly incorporated into our discussion. This article presents an independent derivation of the Moyal expansion in molecular Born–Oppenheimer theory. Here, we show how electronic currents and momenta can be calculated within the framework of Moyal perturbation theory; we derive the transformation laws of the electronic Hamiltonian, the electronic eigenstates, and the derivative couplings under translations; we discuss in detail the rectilinear motion of the molecular center of mass in the Born–Oppenheimer representation; and we show how the elimination of the translational components of the derivative couplings leads to a unitary transformation that has the effect of exactly separating the translational degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1967

Scientific programming

Scientific programming of transformations of direction fields and autonomous systems of ordinary differential equations - Optimization of electron-optical potential for star tracker

STAR TRACKER↗
DOE OSTI2023

Asymptotic vacuum solution at tokamak X-point tip

In the H-mode regime of diverted tokamaks, the presence of strong pressure gradients in the pedestal gives rise to a sizable bootstrap current, together with the Ohmic and Pfirsch–Schlueter currents, close to the separatrix. For such equilibria, the presence of finite current density close to the separatrix requires the reexamination of equilibrium properties. It is almost universally assumed that the two branches of the separatrix (the stable and unstable manifolds) are straight as they cross at the X-point. However, the opposite angles of the plasma-filled segment and vacuum one cannot be equal if the current density does not vanish at the separatrix on the plasma side. We solve this difficulty by chipping off a thin layer of plasma edge so that the sharp corner of the plasma-filled segment becomes a hyperbola. Using the conformal transformation, we found that in the assumption of a hyperbolic boundary, the X point moves beyond the plasma boundary to fall in the vacuum region. An acute angle of the plasma-filled segment leads to an obtuse opposite angle of vacuum segment and vice versa. In the case of an acute angle of the plasma-filled segment, the new X point shifts inside the X point formed by the asymptotes of a hyperbolic boundary; in the case of an obtuse angle of the plasma-filled segment, the new X point shifts outside the X point formed by the asymptotes of a hyperbolic plasma boundary. Furthermore, the results are important for understanding the X point features, which affect the tokamak edge stability and transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Generalized Grad–Shafranov equation for non-axisymmetric MHD equilibria

The structure of static MHD equilibria that admit continuous families of Euclidean symmetries is well understood. Such field configurations are governed by the classical Grad–Shafranov equation, which is a single elliptic partial differential equation in two space dimensions. By revealing a hidden symmetry, here we show that in fact all smooth solutions of the equilibrium equations with non-vanishing pressure gradients away from the magnetic axis satisfy a generalization of the Grad–Shafranov equation. In contrast to solutions of the classical Grad–Shafranov equation, solutions of the generalized equation are not automatically equilibria, but instead only satisfy force balance averaged over the one-parameter hidden symmetry. We then explain how the generalized Grad–Shafranov equation can be used to reformulate the problem of finding exact three-dimensional smooth solutions of the equilibrium equations as finding an optimal volume-preserving symmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling

In the Monte Carlo many-body perturbation (MC-MP) method, the conventional correlation-correction formula, which is a long sum of products of low-dimensional integrals, is first recast into a short sum of high-dimensional integrals over electron-pair and imaginary-time coordinates. These high-dimensional integrals are then evaluated by the Monte Carlo method with random coordinates generated by the Metropolis–Hasting algorithm according to a suitable distribution. The latter algorithm, while advantageous in its ability to sample nearly any distribution, introduces autocorrelation in sampled coordinates, which in turn increases the statistical uncertainty of the integrals and thus the computational cost. It also involves wasteful rejected moves and an initial “burn-in” step as well as displays hysteresis. Here, an algorithm is proposed that directly produces a random sequence of electron-pair coordinates for the same distribution used in the MC-MP method, which is free from autocorrelation, rejected moves, a burn-in step, or hysteresis. Furthermore, this direct-sampling algorithm is shown to accelerate second- (MC-MP2) and third-order Monte Carlo many-body perturbation (MC-MP3) calculations by up to 222% and 38%, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Geometry optimization speedup through a geodesic approach to internal coordinates

We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Overall, our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate manifold, which dramatically reduces the number of steps required to converge to a minimum. Our method can be implemented in any existing optimization code, requiring only implementation of derivatives of the Wilson B-matrix and the ability to numerically solve an ordinary differential equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence

Alchemical free energy calculations via molecular dynamics have been applied to obtain thermodynamic properties related to solid–liquid equilibrium conditions, such as melting points. In recent years, the pseudo-supercritical path (PSCP) method has proved to be an important approach to melting point prediction due to its flexibility and applicability. In the present work, we propose improvements to the PSCP alchemical cycle to make it more compact and efficient through a concerted evaluation of different potential energies. The multistate Bennett acceptance ratio (MBAR) estimator was applied at all stages of the new cycle to provide greater accuracy and uniformity, which is essential concerning uncertainty calculations. In particular, for the multistate expansion stage from solid to liquid, we employed the MBAR estimator with a reduced energy function that allows affine transformations of coordinates. Free energy and mean derivative profiles were calculated at different cycle stages for argon, triazole, propenal, and the ionic liquid 1-ethyl-3-methyl-imidazolium hexafluorophosphate. Comparisons showed a better performance of the proposed method than the original PSCP cycle for systems with higher complexity, especially the ionic liquid. Furthermore, a detailed study of the expansion stage revealed that remapping the centers of mass of the molecules or ions is preferable to remapping the coordinates of each atom, yielding better overlap between adjacent states and improving the accuracy of the methodology.

25 ENERGY STORAGE↗
DOE OSTI2025

Modeling cross-beam energy transfer with sector ray tracing

Ray-based cross-beam energy transfer (CBET) models are an essential feature of the radiation-hydrodynamic codes used to simulate inertial confinement fusion implosions, but full 3D ray-based CBET calculations can have a prohibitively high computational cost. Sector ray tracing can be used to reduce the cost by orders of magnitude in cases where the coronal plasma and laser drive can be approximated as spherically symmetric. An extension of sector ray tracing (section ray tracing) can be used to relax the assumption of a spherically symmetric drive while still retaining most of the computational savings of a sector ray trace. We discuss the foundations of sector and section ray tracing and compare them to full ray tracing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Axisymmetric hydrodynamics in numerical relativity using a multipatch method

In this paper, we describe a method of implementing the axisymmetric evolution of general-relativistic hydrodynamics and magnetohydrodynamics through modification of a multipatch grid scheme. In order to ease the computational requirements required to evolve the post-merger phase of systems involving binary compact massive objects in numerical relativity, it is often beneficial to take advantage of these system's tendency to rapidly settle into states that are nearly axisymmetric, allowing for 2D evolution of secular timescales. We implement this scheme in the spectral Einstein code and show the results of application of this method to four test systems including viscosity, magnetic fields, and neutrino radiation transport. Our results show that this method can be used to quickly allow already existing 3D infrastructure that makes use of local coordinate system transformations to be made to run in axisymmetric 2D with the flexible grid creation capabilities of multipatch methods. Our code tests include a simple model of a binary neutron star postmerger remnant, for which we confirm the formation of a massive torus which is a promising source of post-merger ejecta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Role of bath-induced many-body interactions in the dissipative phases of the Su-Schrieffer-Heeger model

The Su-Schrieffer-Heeger chain is a prototype example of a symmetry-protected topological insulator. Coupling it nonperturbatively to local thermal environments, either through the intercell or the intracell fermion tunneling elements, modifies the topological window. To understand this effect, we employ the recently developed reaction-coordinate polaron transform (RCPT) method, which allows treating system-bath interactions at arbitrary strengths. The effective system Hamiltonian, which is obtained via the RCPT, exposes the impact of the baths on the SSH chain through renormalization of tunneling elements and the generation of many-body interaction terms. By performing exact diagonalization and computing the ensemble geometric phase, a topological invariant, which is applicable even to systems at finite temperature, we distinguish the trivial band insulator (BI) from the topological insulator (TI) phases. Furthermore, through the RCPT mapping, we are able to pinpoint the main mechanism behind the extension of the parameter space for the TI or the BI phases (depending on the coupling scheme, intracell or intercell), which is the bath-induced, dimerized, many-body interaction. In conclusion, we also study the effect of on-site staggered potentials on the SSH phase diagram and discuss extensions of our method to higher dimensions.

1-dimensional systems↗
DOE OSTI2022

The Importance of a Moving Boundary Approach for Modeling the SEI Layer Growth to Predict Capacity Fade

One of the contributing factors to the aging of lithium-ion batteries is the growth of the solid-electrolyte interphase (SEI) layer. The growth of the SEI layer leads to the irreversible loss of lithium available for cycling and increases the resistance of the battery. Physics-based models in literature model the kinetically limited or solvent diffusion-limited growth. In such models, the interface resistance is a constant, and the contribution to the overpotential of the intercalation reaction from the SEI layer is considered to be ohmic. In this study, we propose a model that describes the growth of the SEI layer on the electrode surface as a moving interface. The transport of lithium ions and the solvent in the electrolyte are affected by this moving interface. The equations that govern the species transport and the potential drop across the SEI layer are derived from dilute solution theory and solved by transforming the coordinates of the moving boundary. The ion transport induces changes in the conductivity across the SEI layer, which affects the potential drop that arises due to its growth. The effects of this potential on capacity fade are studied over cycling the battery.

25 ENERGY STORAGE↗
DOE OSTI2021

Commercial Building Energy Code Field Study: Data Collection Methodology and Protocol

In support of the U.S. Department of Energy’s Commercial Buildings Energy Code Field Study, this data collection methodology and protocol provides guidance on all aspects of undertaking a compliance study, from development of a sampling plan to recruitment to code requirements and compliance checks for each energy code measure specified to be collected. The protocol also includes a data collection form that captures all key information needed for analysis of commercial energy code compliance. This methodology was developed by the Institute for Market Transformation in coordination with Pacific Northwest National Laboratory (PNNL) and the U.S. Department of Energy Building Energy Codes Program with the objective of assisting states, jurisdictions, utilities and others as they seek to measure and demonstrate compliance rates with energy codes in commercial buildings, as well as to target areas for improvement through increased energy code compliance and broader energy-efficiency programs. It is also intended to facilitate a consistent and replicable approach to research studies of this type and establish a transparent data set representing baseline construction practices across the U.S.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗