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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Computational simulation of non-adiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons, to name a few. Here, we report an implementation of the fewest-switches surface hopping algorithm in the NWChem computational chemistry program. Here the surface hopping method is combined with linear-response time-dependent density functional theory calculations of adiabatic excited state potential energy surfaces. To treat quantum transitions between arbitrary electronic Born{Oppenheimer states, we have implemented both numerical and analytical differentiation schemes for derivative non-adiabatic couplings. A numerical approach for the time-derivative non-adiabatic couplings together with an analytical method for calculating non-adiabatic coupling vectors is an efficient combination for surface hopping approaches. Additionally, electronic decoherence schemes and a state reassigned unavoided crossings algorithm are also implemented to improve the accuracy of the simulated dynamics and to handle trivial unavoided crossings. We apply our code to study the ultrafast decay of photoexcited benzene, including a detailed analysis of the potential energy surface, population decay time scales, and vibrational coordinates coupled to the excitation dynamics. The development presented in this work is a baseline for future implementations of more sophisticated frameworks for simulating of non-adiabatic molecular dynamics in NWChem.

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

ALESQP: An Augmented Lagrangian Equality-Constrained SQP Method for Optimization with General Constraints

Here we present a new algorithm for infinite-dimensional optimization with general constraints, called ALESQP. In short, ALESQP is an augmented Lagrangian method that penalizes inequality constraints and solves equality-constrained nonlinear optimization subproblems at every iteration. The subproblems are solved using a matrix-free trust-region sequential quadratic programming (SQP) method that takes advantage of iterative, i.e., inexact linear solvers, and is suitable for large-scale applications. A key feature of ALESQP is a constraint decomposition strategy that allows it to exploit problem-specific variable scalings and inner products. We analyze convergence of ALESQP under different assumptions. We show that strong accumulation points are stationary. Consequently, in finite dimensions ALESQP converges to a stationary point. In infinite dimensions we establish that weak accumulation points are feasible in many practical situations. Under additional assumptions we show that weak accumulation points are stationary. We present several infinite-dimensional examples where ALESQP shows remarkable discretization-independent performance in all of its iterative components, requiring a modest number of iterations to meet constraint tolerances at the level of machine precision. Also, we demonstrate a fully matrix-free solution of an infinite-dimensional problem with nonlinear inequality constraints.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Progress on an Electron Beam Profile Monitor at the Fermilab Main Injector

The current program at Fermilab involves the construction of a new superconducting linear accelerator (LINAC) to replace the existing warm version. The new LINAC, together with other planned improvements, is in support of proton beam intensities in the Main Injector (MI) that will exceed 2 MW. Measuring the transverse profiles of these high intensity beams in a ring requires non-invasive techniques. The MI uses ionization profile monitors as its only profile system. An alternative technique involves measuring the deflection of a probe beam of electrons with a trajectory perpendicular to the proton beam. This type of device was installed in MI and initial studies of it have been previously presented. This paper will present the status and recent studies of the device utilizing different techniques.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Progress on an Electron Beam Profile Monitor at the Fermilab Main Injector

The current program at Fermilab involves the construction of a new superconducting linear accelerator (LINAC) to replace the existing warm version. The new LINAC, together with other planned improvements, is in support of proton beam intensities in the Main Injector (MI) that will exceed 2 MW. Measuring the transverse profiles of these high intensity beams in a ring requires non-invasive techniques. The MI uses ionization profile monitors as its only profile system. An alternative technique involves measuring the deflection of a probe beam of electrons with a trajectory perpendicular to the proton beam. This type of device was installed in MI and initial studies of it have been previously presented. This paper will present the status and recent studies of the device utilizing different techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1971

Modal analysis computer program package

Modal analysis computer program package for finding frequencies and mode shapes of any linear discrete system governed by generalized eigenvalue equation

Mather, D. L.↗
NASA NTRS1972

Maximum range three-dimensional lifting planetary entry

Variational equations for maximum range three-dimensional quasisteady glide are given. Nonlinear oscillatory maximum range trajectories obtained with a refined gradient program are approximated by a superposition of quasisteady glide and linearized perturbation equation results. A basic control law is found which is closely followed for maximum cross-range trajectories. The effect of a reradiative heating constraint involving velocity, altitude and angle of attack on a maximum cross-range trajectory for a space shuttle orbiter-type vehicle reentering the earth's atmosphere is investigated numerically.

Dickmanns, E. D.↗
NASA NTRS1974

Laboratory study of sonic booms and their scaling laws

This program undertook to seek a basic understanding of non-linear effects associated with caustics, through laboratory simulation experiments of sonic booms in a ballistic range and a coordinated theoretical study of scaling laws. Two cases of superbooms or enhanced sonic booms at caustics have been studied. The first case, referred to as acceleration superbooms, is related to the enhanced sonic booms generated during the acceleration maneuvers of supersonic aircrafts. The second case, referred to as refraction superbooms, involves the superbooms that are generated as a result of atmospheric refraction. Important theoretical and experimental results are briefly reported.

Toong, T. Y.↗
NASA NTRS1977

Dynamic characteristics of rotor blades with pendulum absorbers

The point transmission matrix for a vertical plane pendulum on a rotating blade undergoing combined flapwise bending, and chordwise bending and torsion is derived. The equilibrium equation of the pendulum is linearized for small oscillations about the steady state. A FORTRAN program was written for the case of a vertical plane pendulum attached to a uniform blade with flapwise bending degree of freedom for cantilever boundary conditions. The frequency has a singular value right at the uncoupled pendulum natural frequency and thus introduces two frequencies corresponding to the nearest natural frequency of the blade without pendulum. In both of these modes it was observed that the pendulum deflection is large. One frequency can be thought of as a coupled pendulum frequency and the other as a coupled bending and pendulum frequency.

Murthy, V. R.↗
NASA NTRS1979

NEWSUMT: A FORTRAN program for inequality constrained function minimization, users guide

A computer program written in FORTRAN subroutine form for the solution of linear and nonlinear constrained and unconstrained function minimization problems is presented. The algorithm is the sequence of unconstrained minimizations using the Newton's method for unconstrained function minimizations. The use of NEWSUMT and the definition of all parameters are described.

Miura, H.↗
NASA NTRS1981

Effects of static tensile load on the thermal expansion of Gr/PI composite material

The effect of static tensile load on the thermal expansion of Gr/PI composite material was measured for seven different laminate configurations. A computer program was developed which implements laminate theory in a piecewise linear fashion to predict the coupled nonlinear thermomechanical behavior. Static tensile load significantly affected the thermal expansion characteristics of the laminates tested. This effect is attributed to a fiber instability micromechanical behavior of the constituent materials. Analytical results correlated reasonably well with free thermal expansion tests (no load applied to the specimen). However, correlation was poor for tests with an applied load.

Farley, G. L.↗
NASA NTRS1987

SHARP simulation of discontinuities in highly convective steady flow

For steady multidimesional convection, the Quadratic Upstream Interpolation for Convective Kinematics (QUICK) scheme has several attractive properties. However, for highly convective simulation of step profiles, QUICK produces unphysical overshoots and a few oscillations, and this may cause serious problems in nonlinear flows. Fortunately, it is possible to modify the convective flux by writing the normalized convected control-volume face value as a function of the normalized adjacent upstream node value, developing criteria for monotonic resolution without sacrificing formal accuracy. This results in a nonlinear functional relationship between the normalized variables, whereas standard methods are all linear in this sense. The resulting Simple High Accuracy Resolution Program (SHARP) can be applied to steady multidimensional flows containing thin shear or mixing layers, shock waves, and other frontal phenomena. This represents a significant advance in modeling highly convective flows of engineering and geophysical importance. SHARP is based on an explicit, conservative, control-volume flux formation, equally applicable to one, two, or three dimensional elliptic, parabolic, hyperbolic, or mixed-flow regimes. Results are given for the bench-mark purely convective first-order results and the nonmonotonic predictions of second- and third-order upwinding.

Leonard, B. P.↗
NASA NTRS1988

Characterization of a turbomolecular-pumped magnetic sector mass spectrometer

A Perkin Elmer MGA-1200, turbomolecular-pumped, magnetic sector, multiple gas analyzer mass spectrometer with modified inlet for fast response was characterized for the analysis of hydrogen, helium, oxygen and argon in nitrogen and helium background gases. This instrument was specially modified for the Vanderberg AFB SLC-6 Hydrogen Disposal Test Program, as a part of the Hydrogen Sampling System (H2S2). Linearity, precision, drift, detection limits and accuracy among other analytical parameters for each of the background gas were studied to evaluate the performance of the instrument. The result demonstrates that H2S2 mass spectrometer is a stable instrument and can be utilized for the quantitative analytical determination of hydrogen, helium, oxygen and argon in nitrogen and helium background gases.

Mehta, Narinder K.↗
NASA NTRS1993

Overview of NASA's Adaptive Structures program

NASA's recent progress in Adaptive Structures is reviewed using results from both experimental and flight hardware test programs. Particular attention is given to testbeds, structural deployment/assembly, structural linearization, static shape/position adjustment, on-orbit system identification, and vibration suppression. It is concluded that a very rapid transition of research in Adaptive Structures to applications has occurred in the past five years. Adaptive Structures provide tools for increasing the robustness of structural design.

Venneri, S. L.↗
NASA NTRS1993

Turbine blade forced response prediction using FREPS

This paper describes a software system called FREPS (Forced REsponse Prediction System) that integrates structural dynamic, steady and unsteady aerodynamic analyses to efficiently predict the forced response dynamic stresses in axial flow turbomachinery blades due to aerodynamic and mechanical excitations. A flutter analysis capability is also incorporated into the system. The FREPS system performs aeroelastic analysis by modeling the motion of the blade in terms of its normal modes. The structural dynamic analysis is performed by a finite element code such as MSC/NASTRAN. The steady aerodynamic analysis is based on nonlinear potential theory and the unsteady aerodynamic analyses is based on the linearization of the non-uniform potential flow mean. The program description and presentation of the capabilities are reported herein. The effectiveness of the FREPS package is demonstrated on the High Pressure Oxygen Turbopump turbine of the Space Shuttle Main Engine. Both flutter and forced response analyses are performed and typical results are illustrated.

Murthy, Durbha, V.↗
NASA NTRS1994

Effect of radiance-to-reflectance transformation and atmosphere removal on maximum likelihood classification accuracy of high-dimensional remote sensing data

Many analysis algorithms for high-dimensional remote sensing data require that the remotely sensed radiance spectra be transformed to approximate reflectance to allow comparison with a library of laboratory reflectance spectra. In maximum likelihood classification, however, the remotely sensed spectra are compared to training samples, thus a transformation to reflectance may or may not be helpful. The effect of several radiance-to-reflectance transformations on maximum likelihood classification accuracy is investigated in this paper. We show that the empirical line approach, LOWTRAN7, flat-field correction, single spectrum method, and internal average reflectance are all non-singular affine transformations, and that non-singular affine transformations have no effect on discriminant analysis feature extraction and maximum likelihood classification accuracy. (An affine transformation is a linear transformation with an optional offset.) Since the Atmosphere Removal Program (ATREM) and the log residue method are not affine transformations, experiments with Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data were conducted to determine the effect of these transformations on maximum likelihood classification accuracy. The average classification accuracy of the data transformed by ATREM and the log residue method was slightly less than the accuracy of the original radiance data. Since the radiance-to-reflectance transformations allow direct comparison of remotely sensed spectra with laboratory reflectance spectra, they can be quite useful in labeling the training samples required by maximum likelihood classification, but these transformations have only a slight effect or no effect at all on discriminant analysis and maximum likelihood classification accuracy.

Hoffbeck, Joseph P.↗
NASA NTRS1960

Centrifuge Study of Pilot Tolerance to Acceleration and the Effects of Acceleration on Pilot Performance

A research program the general objective of which was to measure the effects of various sustained accelerations on the control performance of pilots, was carried out on the Aviation Medical Acceleration Laboratory centrifuge, U.S. Naval Air Development Center, Johnsville, PA. The experimental setup consisted of a flight simulator with the centrifuge in the control loop. The pilot performed his control tasks while being subjected to acceleration fields such as might be encountered by a forward-facing pilot flying an atmosphere entry vehicle. The study was divided into three phases. In one phase of the program, the pilots were subjected to a variety of sustained linear acceleration forces while controlling vehicles with several different sets of longitudinal dynamics. Here, a randomly moving target was displayed to the pilot on a cathode-ray tube. For each combination of acceleration field and vehicle dynamics, pilot tracking accuracy was measured and pilot opinion of the stability and control characteristics was recorded. Thus, information was obtained on the combined effects of complexity of control task and magnitude and direction of acceleration forces on pilot performance. These tests showed that the pilot's tracking performance deteriorated markedly at accelerations greater than about 4g when controlling a lightly damped vehicle. The tentative conclusion was also reached that regardless of the airframe dynamics involved, the pilot feels that in order to have the same level of control over the vehicle, an increase in the vehicle dynamic stability was required with increases in the magnitudes of the acceleration impressed upon the pilot. In another phase, boundaries of human tolerance of acceleration were established for acceleration fields such as might be encountered by a pilot flying an orbital vehicle. A special pilot restraint system was developed to increase human tolerance to longitudinal decelerations. The results of the tests showed that human tolerance of longitudinal deceleration forces was considerably improved through use of the special restraint system.

Creer, Brent Y.↗