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Results for “theoretical and computational techniques”

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 145 records · Page 8

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NASA NTRS2005

New Theoretical Technique for Alloy Design

During the last 2 years, there has been a breakthrough in alloy design at the NASA Lewis Research Center. A new semi-empirical theoretical technique for alloys, the BFS Theory (Bozzolo, Ferrante, and Smith), has been used to design alloys on a computer. BFS was used, along with Monte Carlo techniques, to predict the phases of ternary alloys of NiAl with Ti or Cr additions. High concentrations of each additive were used to demonstrate the resulting structures.

Ferrante, John↗

NASA NTRS1974

Liquefaction dynamics of n-octadecane in cylindrical coordinates

The study presents one method of mathematically modeling the effects of gravity-induced free convection upon the melting phenomena of a finite paraffin slab. The theoretical model is based on the numerical computer solution of the solid phase and liquid phase energy equations, coupled with an imposed ideal-viscous flow approximation. An implicit alternating-direction technique is used as the finite-difference approximation for the basic energy equations in the numerical solution. The theoretical predictions are compared to experimental data from an annular test cell, in which n-octadecane, C18H38, was used as the test material. The results show that the model is a good first approximation to the solution of solid-liquid phase change involving gravity-induced free convection.

Bain, R. L.↗

DOE OSTI2021

Real-Frequency Response Functions at Finite Temperature

Building on previous developments [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B101, 125109 (2020); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B102, 045115 (2020), B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998), J. Vičičevic and M. Ferrero, Phys. Rev. B 101, 075113 (2020)], we show that the diagrammatic Monte Carlo technique allows us to compute finite-temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting fermion problem. There are no limitations on the type and nature of the system’s action or whether partial summation and self-consistent treatment of certain diagram classes are used. In particular, by eliminating the need for numerical analytic continuation from a Matsubara representation, our scheme allows us to study spectral densities of arbitrary complexity with controlled accuracy in models with frequency-dependent effective interactions. Finally, for illustrative purposes we consider the problem of the plasmon linewidth in a homogeneous electron gas (jellium).

3-dimensional systems↗

NASA NTRS1989

Real-time neuromorphic algorithms for inverse kinematics of redundant manipulators

The paper presents an efficient neuromorphic formulation to accurately solve the inverse kinematics problem for redundant manipulators. The approach involves a dynamical learning procedure based on a novel formalism in neural network theory: the concept of 'terminal' attractors. Topographically mapped terminal attractors are used to define a neural network whose synaptic elements can rapidly encapture the inverse kinematics transformations, and, subsequently generalize to compute joint-space coordinates required to achieve arbitrary end-effector configurations. Unlike prior neuromorphic implementations, this technique can also systematically exploit redundancy to optimize kinematic criteria, e.g., torque optimization. Simulations on 3-DOF and 7-DOF redundant manipulators, are used to validate the theoretical framework and illustrate its computational efficacy.

Barhen, Jacob↗

NASA NTRS1978

Radiative cooling in shock-heated hydrogen-helium plasmas

Axial and off-axis radiative cooling of cylindrical shock-heated hydrogen-helium plasmas is investigated theoretically and experimentally. The coupled fluid dynamic-radiative transfer equations are solved by a combination of approximation techniques aimed at simplifying the computation of the flux divergence term, namely, the quasi-isothermal approximation and the exponential approximation developed for the solid angle integration. The accuracy of the approximation schemes has been assessed and found acceptable for applying the methods to the rapid computation of the radiatively coupled flow problem. Radiative cooling experiments were conducted in a 6-inch annular arc accelerator shock tube (ANAA) for an initial pressure of 1 torr and shock speeds from 35 to 45 Km/sec. The results indicate that the lateral cooling is small compared with the axial cooling, and that better agreement is achieved between the data and the theoretical results by inclusion of the lateral temperature gradient.

Poon, P. T. Y.↗

DOE OSTI2024

QC-GN 2 oMS 2 : a Graph Neural Net for High Resolution Mass Spectra Prediction

Predicting the mass spectrum of a molecular ion is often accomplished via three generalized approaches: rules-based methods for bond breaking, deep learning, or quantum chemical (QC) modeling. Rules-based approaches are often limited by the conditions for different chemical subspaces and perform poorly under chemical regimes with few defined rules. QC modeling is theoretically robust but requires significant amounts of computational time to produce a spectrum for a given target. Among deep learning techniques, graph neural networks (GNNs) have performed better than previous work with fingerprint-based neural networks in mass spectra prediction. To explore this technique further, we investigate the effects of including quantum chemically derived information as edge features in the GNN to increase predictive accuracy. The models we investigated include categorical bond order, bond force constants derived from extended tight-binding (xTB) quantum chemistry, and acyclic bond dissociation energies. Throughout this work, we evaluated these models against a control GNN with no edge features in the input graphs. Bond dissociation enthalpies yielded the best improvement with a cosine similarity score of 0.462 relative to the baseline model (0.437). In this work we also apply dynamic graph attention which improves performance on benchmark problems and supports the inclusion of edge features. Between implementations, we investigate the nature of the molecular embedding for spectra prediction and discuss the recognition of fragment topographies in distinct chemistries for further development in tandem mass spectrometry prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1977

Studies of flow separation and stalling on one- and two-element airfoils at low speeds

Research has been conducted on the nature of airfoil behavior at pre- and post-separated angles of attack. Detailed wind tunnel studies have been made of boundary layer and wake fields for the GA(W)-1 airfoil, and the airfoil with a 0.3 chord Fowler flap. Experimental data are compared with theoretical predictions from a multi-element viscous flow computer program. Theoretical predictions are reasonably accurate for unseparated flows, but have serious errors when separation is present. Some recent techniques for modeling post-separated flow behavior are discussed in light of the present experiments.

Seetharam, H. C.↗

NASA NTRS1981

A standard verification for rainfall estimation from remote platforms

Measurements of reflectivity at horizontal (Zh) and vertical (Zy) polarizations provide adequate information necessary to infer the two parameters of an exponential raindrop size distribution (No, Do) where the distribution is given by N(D) = Noexp(-3.67 D/Do). This distribution enables computation of water content or still air rainfall rates. The physical basis of the radar technique is outlined and illustrated theoretically, and experimental results, comparing radar derived rainfall rates with raingage and disdrometer measurements, are reviewed. The technique is useful for many meteorological and hydrological purposes, including ground truth measurements of rainfall rate over the ocean for comparison with satellite related observations.

Meitin, J. G., Jr.↗

NASA NTRS1985

A fast efficient implicit scheme for the gasdynamic equations using a matrix reduction technique

An efficient implicit finite-difference algorithm for the gasdynamic equations utilizing matrix reduction techniques is presented. A significant reduction in arithmetic operations is achieved without loss of the stability characteristics generality found in the Beam and Warming approximate factorization algorithm. Steady-state solutions to the conservative Euler equations in generalized coordinates are obtained for transonic flows and used to show that the method offers computational advantages over the conventional Beam and Warming scheme. Existing Beam and Warming codes can be retrofit with minimal effort. The theoretical extension of the matrix reduction technique to the full Navier-Stokes equations in Cartesian coordinates is presented in detail. Linear stability, using a Fourier stability analysis, is demonstrated and discussed for the one-dimensional Euler equations.

Barth, T. J.↗

NASA NTRS1991

A theoretical analysis of the electromagnetic environment of the AS330 super Puma helicopter external and internal coupling

Numerical techniques such as Finite Difference Time Domain (FDTD) computer programs, which were first developed to analyze the external electromagnetic environment of an aircraft during a wave illumination, a lightning event, or any kind of current injection, are now very powerful investigative tools. The program called GORFF-VE, was extended to compute the inner electromagnetic fields that are generated by the penetration of the outer fields through large apertures made in the all metallic body. Then, the internal fields can drive the electrical response of a cable network. The coupling between the inside and the outside of the helicopter is implemented using Huygen's principle. Moreover, the spectacular increase of computer resources, as calculations speed and memory capacity, allows the modellization structures as complex as these of helicopters with accuracy. This numerical model was exploited, first, to analyze the electromagnetic environment of an in-flight helicopter for several injection configurations, and second, to design a coaxial return path to simulate the lightning aircraft interaction with a strong current injection. The E field and current mappings are the result of these calculations.

Flourens, F.↗

NASA NTRS1993

Nonrecursive formulations of multibody dynamics and concurrent multiprocessing

Since the late 1980's, research in recursive formulations of multibody dynamics has flourished. Historically, much of this research can be traced to applications of low dimensionality in mechanism and vehicle dynamics. Indeed, there is little doubt that recursive order N methods are the method of choice for this class of systems. This approach has the advantage that a minimal number of coordinates are utilized, parallelism can be induced for certain system topologies, and the method is of order N computational cost for systems of N rigid bodies. Despite the fact that many authors have dismissed redundant coordinate formulations as being of order N(exp 3), and hence less attractive than recursive formulations, we present recent research that demonstrates that at least three distinct classes of redundant, nonrecursive multibody formulations consistently achieve order N computational cost for systems of rigid and/or flexible bodies. These formulations are as follows: (1) the preconditioned range space formulation; (2) penalty methods; and (3) augmented Lagrangian methods for nonlinear multibody dynamics. The first method can be traced to its foundation in equality constrained quadratic optimization, while the last two methods have been studied extensively in the context of coercive variational boundary value problems in computational mechanics. Until recently, however, they have not been investigated in the context of multibody simulation, and present theoretical questions unique to nonlinear dynamics. All of these nonrecursive methods have additional advantages with respect to recursive order N methods: (1) the formalisms retain the highly desirable order N computational cost; (2) the techniques are amenable to concurrent simulation strategies; (3) the approaches do not depend upon system topology to induce concurrency; and (4) the methods can be derived to balance the computational load automatically on concurrent multiprocessors. In addition to the presentation of the fundamental formulations, this paper presents new theoretical results regarding the rate of convergence of order N constraint stabilization schemes associated with the newly introduced class of methods.

Kurdila, Andrew J.↗

NASA NTRS1986

Optimal control of quaternion propagation errors in spacecraft navigation

Optimal control techniques are used to drive the numerical error (truncation, roundoff, commutation) in computing the quaternion vector to zero. The normalization of the quaternion is carried out by appropriate choice of a performance index, which can be optimized. The error equations are derived from Friedland's (1978) theoretical development, and a matrix Riccati equation results for the computation of the gain matrix. Simulation results show that a high precision of the order of 10 to the -12th can be obtained using this technique in meeting the q(T)q=1 constraint. The performance of the estimator in the presence of the feedback control that maintains the normalization, is studied.

Vathsal, S.↗

NASA NTRS1986

Theoretical Study of the Electric Dipole Moment Function of the CIO Molecule

The potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, Lars G. M.↗

DOE OSTI2026

Roadmap for warm dense matter physics

This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter (WDM) physics. Originating from strongly coupled plasma physics, high pressure physics and high energy density science, the WDM physics community has recently taken a giant leap forward. This is due to spectacular developments in laser technology, diagnostic capabilities, and computer simulation techniques. Only in the last decade has it become possible to perform accurate enough simulations & experiments to truly verify theoretical results as well as to reliably design experiments based on predictions. Consequently, this roadmap discusses recent developments of and contemporary challenges for theoretical methods and experimental techniques needed to describe, create and diagnose WDM. A large part of this roadmap is dedicated to specific WDM systems and applications in astrophysics, inertial confinement fusion and novel material synthesis.

dense astrophysical objects↗

DOE OSTI2025

Roadmap for warm dense matter physics

This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter physics. Originating from strongly coupled plasma physics, high pressure physics and high energy density science, the warm dense matter physics community has recently taken a giant leap forward. This is due to spectacular developments in laser technology, diagnostic capabilities, and computer simulation techniques. Only in the last decade has it become possible to perform accurate enough simulations \& experiments to truly verify theoretical results as well as to reliably design experiments based on predictions. Consequently, this roadmap discusses recent developments and contemporary challenges that are faced by theoretical methods, and experimental techniques needed to create and diagnose warm dense matter. A large part of this roadmap is dedicated to specific warm dense matter systems and applications in astrophysics, inertial confinement fusion and novel material synthesis.

FOS: Physical sciences↗

NASA NTRS1974

COMOC: Three dimensional boundary region variant, programmer's manual

The three-dimensional boundary region variant of the COMOC computer program system solves the partial differential equation system governing certain three-dimensional flows of a viscous, heat conducting, multiple-species, compressible fluid including combustion. The solution is established in physical variables, using a finite element algorithm for the boundary value portion of the problem description in combination with an explicit marching technique for the initial value character. The computational lattice may be arbitrarily nonregular, and boundary condition constraints are readily applied. The theoretical foundation of the algorithm, a detailed description on the construction and operation of the program, and instructions on utilization of the many features of the code are presented.

Orzechowski, J. A.↗

NASA NTRS1982

A semi-implicit dynamic relaxation algorithm for static nonlinear structural analysis

A semiimplicit dynamic relaxation technique for solution of the nonlinear structural equlibrium equation is presented. A previously presented basic transient response analysis algorithm is employed, permitting use of one solution method and one software module for both static and dynamic analyses. A theoretical comparison of the method with explicit dynamic relaxation techniques shows that it offers a substantially improved convergence property without additional computational overhead.

Park, K. C.↗

NASA NTRS1989

Detection of elliptical polarization and mode splitting in discrete Schumann resonance excitations

Elliptical polarization and mode splitting have been detected in the magnetic component of discrete, well defined Schumann resonance excitations. These ELF excitations, which are large electromagnetic transients of approximately 1 s duration, are called Q-bursts and typically occur every few minutes. They are believed to be the signature of the impulsive excitation of the earth-ionosphere cavity by ultra-large lightning currents. In this paper the magnetic polarization and spectral characteristics of four large Q-bursts are examined in detail using a new analysis technique. Two events display right-hand polarization and two display left-hand polarization. The theoretical polarization properties of the central and side multiplets of the Schumann resonances are used to define a local orthogonal coordinate system in the measurement frame in which these components may be separated. Maximum entropy spectrums computed separately for what are identified to be the central and side multiplets in this coordinate system show distinctly different eigenfrequencies for the lowest mode near 7.5 Hz. For the limited number of cases examined the magnitude of the line splitting detected using this technique is roughly 1.4-1.8 Hz, larger by nearly a factor of two than theoretical or observed values of the splitting previously reported. The frequencies of the side multiplets may lie either above or below the frequency of the central multiplet.

Sentman, D. D.↗