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At least 289 records · Page 16

All sources NASA NTRS DOE OSTI

DOE OSTI2025

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

SCARE: A post-processor program to MSC/NASTRAN for the reliability analysis of structural ceramic components

A computer program was developed for calculating the statistical fast fracture reliability and failure probability of ceramic components. The program includes the two-parameter Weibull material fracture strength distribution model, using the principle of independent action for polyaxial stress states and Batdorf's shear-sensitive as well as shear-insensitive crack theories, all for volume distributed flaws in macroscopically isotropic solids. Both penny-shaped cracks and Griffith cracks are included in the Batdorf shear-sensitive crack response calculations, using Griffith's maximum tensile stress or critical coplanar strain energy release rate criteria to predict mixed mode fracture. Weibull material parameters can also be calculated from modulus of rupture bar tests, using the least squares method with known specimen geometry and fracture data. The reliability prediction analysis uses MSC/NASTRAN stress, temperature and volume output, obtained from the use of three-dimensional, quadratic, isoparametric, or axisymmetric finite elements. The statistical fast fracture theories employed, along with selected input and output formats and options, are summarized. An example problem to demonstrate various features of the program is included.

Gyekenyesi, J. P.↗

NASA NTRS1986

SCARE - A postprocessor program to MSC/NASTRAN for reliability analysis of structural ceramic components

Gyekenyesi, J. P.↗

NASA NTRS1982

The role of modern control theory in the design of controls for aircraft turbine engines

The development, applications, and current research in modern control theory (MCT) are reviewed, noting the importance for fuel-efficient operation of turbines with variable inlet guide vanes, compressor stators, and exhaust nozzle area. The evolution of multivariable propulsion control design is examined, noting a basis in a matrix formulation of the differential equations defining the process, leading to state space formulations. Reports and papers which appeared from 1970-1982 which dealt with problems in MCT applications to turbine engine control design are outlined, including works on linear quadratic regulator methods, frequency domain methods, identification, estimation, and model reduction, detection, isolation, and accommodation, and state space control, adaptive control, and optimization approaches. Finally, NASA programs in frequency domain design, sensor failure detection, computer-aided control design, and plant modeling are explored

Zeller, J.↗

NASA NTRS1987

Control-System Design Program

Control-theory design package, Optimal Regulator Algorithms for Control of Linear Systems (ORACLS), developed to aid in design of controllers and optimal filters for systems modeled by linear, time-invariant differential and difference equations. Optimal linear quadratic regulator theory, Linear-Quadratic-Gaussian (LQG) problem, most widely accepted method of determining optimal control policy. Provides for solution to time-in-variant continuous or discrete LQG problems. Attractive to control-system designer providing rigorous tool for dealing with multi-input and multi-output dynamic systems in continuous and discrete form. CDO version written in FORTRAN IV. VAX version written in FORTRAN 77.

Frisch, Harold P.↗

NASA NTRS1983

F100 Multivariable Control Synthesis Program. Computer Implementation of the F100 Multivariable Control Algorithm

As turbofan engines become more complex, the development of controls necessitate the use of multivariable control techniques. A control developed for the F100-PW-100(3) turbofan engine by using linear quadratic regulator theory and other modern multivariable control synthesis techniques is described. The assembly language implementation of this control on an SEL 810B minicomputer is described. This implementation was then evaluated by using a real-time hybrid simulation of the engine. The control software was modified to run with a real engine. These modifications, in the form of sensor and actuator failure checks and control executive sequencing, are discussed. Finally recommendations for control software implementations are presented.

Soeder, J. F.↗

NASA NTRS1989

Three-dimensional analysis of surface crack-Hertzian stress field interaction

The results are presented of a stress intensity factor analysis of semicircular surface cracks in the inner raceway of an engine bearing. The loading consists of a moving spherical Hertzian contact load and an axial stress due to rotation and shrink fit. A 3-D linear elastic Boundary Element Method code was developed to perform the stress analysis. The element library includes linear and quadratic isoparametric surface elements. Singular quarter point elements were employed to capture the square root displacement variation and the inverse square root stress singularity along the crack front. The program also possesses the capability to separate the whole domain into two subregions. This procedure enables one to solve nonsymmetric fracture mechanics problems without having to separate the crack surfaces a priori. A wide range of configuration parameters was investigated. The ratio of crack depth to bearing thickness was varied from one-sixtieth to one-fifth for several different locations of the Hertzian load. The stress intensity factors for several crack inclinations were also investigated. The results demonstrate the efficiency and accuracy of the Boundary Element Method. Moreover, the results can provide the basis for crack growth calculations and fatigue life prediction.

Ballarini, R.↗

NASA NTRS1978

Discrete-time pilot model

Pilot behavior is considered as a discrete-time process where the decision making has a sequential nature. This model differs from both the quasilinear model which follows from classical control theory and from the optimal control model which considers the human operator as a Kalman estimator-predictor. An additional factor considered is that the pilot's objective may not be adequately formulated as a quadratic cost functional to be minimized, but rather as a more fuzzy measure of the closeness with which the aircraft follows a reference trajectory. All model parameters, in the digital program simulating the pilot's behavior, were successfully compared in terms of standard-deviation and performance with those of professional pilots in IFR configuration. The first practical application of the model was in the study of its performance degradation when the aircraft model static margin decreases.

Cavalli, D.↗

NASA NTRS1991

A finite element model of conduction, convection, and phase change near a solid/melt interface

Detailed understanding of heat transfer and fluid flow is required for many aerospace thermal systems. These systems often include phase change and operate over a range of accelerations or effective gravitational fields. An approach to analyzing such systems is presented which requires the simultaneous solution of the conservation laws of energy, momentum, and mass, as well as an equation of state. The variable property form of the governing equations are developed in two-dimensional Cartesian coordinates for a Newtonian fluid. A numerical procedure for solving the governing equations is presented and implemented in a computer program. The Galerkin form of the finite element method is used to solve the spatial variation of the field variables, along with the implicit Crank-Nicolson time marching algorithm. Quadratic Langrangian elements are used for the internal energy and the two components of velocity. Linear Lagrangian elements are used for the pressure. The location of the solid/liquid interface as well as the temperatures are determined form the calculated internal energy and pressure. This approach is quite general in that it can describe heat transfer without phase change, phase change with a sharp interface, and phase change without an interface. Analytical results from this model are compared to those of other researchers studying transient conduction, convection, and phase change and are found to be in good agreement. The numerical procedure presented requires significant computer resources, but this is not unusual when compared to similar studies by other researchers. Several methods are suggested to reduce the computational times.

Viterna, Larry A.↗

NASA NTRS1973

Minitrack tracking function description, volume 2

The minitrack tracking function is described and specific operations are identified. The subjects discussed are: (1) preprocessor listing, (2) minitrack hardware, (3) system calibration, (4) quadratic listing, and (5) quadratic flow diagram. Detailed information is provided on the construction of the tracking system and its operation. The calibration procedures are supported by mathematical models to show the application of the computer programs.

Englar, T. S.↗

NASA NTRS1979

Finite dynamic element formulation for a plane triangular element

Higher order correction terms for the stiffness and inertia matrices associated with a triangular plane stress-strain finite dynamic element are developed in detail. Numerical results are presented which indicate that the adoption of these matrices along with a suitable quadratic matrix eigenproblem solver effects a significant economy in the free vibration solution of structure when compared with the analysis based on the usual finite element procedure. Finally, a FORTRAN IV computer program listing of the various relevant matrices is given.

Gupta, K. K.↗

NASA NTRS1988

Techniques for assessment of flexible space structure control performance

Several multivariable concepts are presently applied to both the open-loop and closed-loop analysis of a wrap-rib antenna space structure. After evaluating the alternative placements of sensors and actuators by means of controllability, observability, and transmission-zero concepts, the linear quadratic gaussian/loop transfer recovery method is used to synthesize a control law for suppression of the transient vibrations that are typically encountered during maneuvers. The integration of these techniques and associated computer programs into a larger spacecraft design system is also discussed.

Rowell, Lawrence F.↗

DOE OSTI2022

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

On the structure of nonlinear constitutive equations for fiber reinforced composites

The structure of constitutive equations for nonlinear multiaxial behavior of transversely isotropic fiber reinforced metal matrix composites subject to proportional loading was investigated. Results from an experimental program were combined with numerical simulations of the composite behavior for complex stress to reveal the full structure of the equations. It was found that the nonlinear response can be described by a quadratic flow-potential, based on the polynomial stress invariants, together with a hardening rule that is dominated by two different hardening mechanisms.

Jansson, Stefan↗

NASA NTRS1984

Error reduction program: A progress report

Five finite differences schemes were evaluated for minimum numerical diffusion in an effort to identify and incorporate the best error reduction scheme into a 3D combustor performance code. Based on this evaluated, two finite volume method schemes were selected for further study. Both the quadratic upstream differencing scheme (QUDS) and the bounded skew upstream differencing scheme two (BSUDS2) were coded into a two dimensional computer code and their accuracy and stability determined by running several test cases. It was found that BSUDS2 was more stable than QUDS. It was also found that the accuracy of both schemes is dependent on the angle that the streamline make with the mesh with QUDS being more accurate at smaller angles and BSUDS2 more accurate at larger angles. The BSUDS2 scheme was selected for extension into three dimensions.

Syed, S. A.↗

DOE OSTI2019

Scaling Input Distributions for Probabilistic Models - 19472

It is important to address scaling issues when building models to support risk-based decisions for radioactive waste disposal sites. Currently, probabilistic risk assessment and probabilistic performance assessment models are run for multiple realizations where each realization uses one value from each input distribution over the entire modeled time. The input distributions represent the current state of knowledge in the mean of the input variable over the spatial region of interest and over the time period of the model run. This paper focuses on the time factor in input distribution scaling because it presents more serious conceptual and distributional challenges than the spatial factor. One of the challenges in temporal scaling is the effect of non-linearity on propagation of distribution uncertainty through to uncertainty in results. Radioactive waste disposal models tend to have both linear and non-linear components in their models. Dose assessment calculations are typically represented by linear models, while contaminant transport models have linear and non-linear components. In principle, temporal scaling of input parameter distributions for a linear model is straightforward, but scaling of input distributions for non-linear models is not. This paper uses examples to investigate the effects of input distribution temporal scaling on simple linear and non-linear models. Different scaling scenarios were investigated by comparing three analysis tools: analytical mathematical representations, statistical software programming, and GoldSim Monte Carlo simulation software. R statistical software is an open source statistical programming language often used for statistical analyses and graphical representation of data. GoldSim is a robust probabilistic dynamic modeling platform used in performance assessment modeling of radioactive waste sites. A simple linear model, a quadratic model and a multiplicative model were the cases explored for each of these tools. For the three analysis tools considered and with each of the scaling cases, 1,000 realizations were implemented from distributions of the random variables of interest. This is a sufficient number of realizations for simple models to capture the model space. An annual temporal resolution of a 100-year simulation period was chosen for all models and analysis tools. The effects of temporal scaling were demonstrated by investigating two different options for time scaling. Option 1 was set up so that the input distributions represented the expected value on an annual time scale, and a new value from that distribution was chosen every year (at every time step which equaled a year) for 100 years. In Option 2, the input distributions were scaled to represent the expected mean value of the input variable over the 100 years of simulation, and one value from that distribution was chosen for the entire elapsed time. Results show agreement across the three analysis tools. As expected, the linear models have identical results for the two different scaling Options, and the non-linear models diverge in the results for different time scale implementation. The implications of this work point to the need for careful consideration of input distribution temporal scaling. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1976

Absolute measurement of the photoionization cross section of atomic hydrogen with a shock tube for the extreme ultraviolet

The paper reports an experiment which is part of a program to measure the absolute values of the atomic photoionization cross sections of astrophysically abundant elements, particularly in stars and planetary atmospheres. An aerodynamic pressure-driven shock tube constructed from stainless steel with a quadratic cross section was used to measure the photoionization cross section of H I at 19 wavelength points from 910 to 609 A with experimental uncertainties between 7 and 20%. The shock tube was used to produce fully dissociated hydrogen and neon mixtures for the photoabsorption measurements.

Palenius, H. P.↗

NASA NTRS1973

Recent advances in numerical analysis of structural eigenvalue problems

A wide range of eigenvalue problems encountered in practical structural engineering analyses is defined, in which the structures are assumed to be discretized by any suitable technique such as the finite-element method. A review of the usual numerical procedures for the solution of such eigenvalue problems is presented and is followed by an extensive account of recently developed eigenproblem solution procedures. Particular emphasis is placed on the new numerical algorithms and associated computer programs based on the Sturm sequence method. Eigenvalue algorithms developed for efficient solution of natural frequency and buckling problems of structures are presented, as well as some eigenvalue procedures formulated in connection with the solution of quadratic matrix equations associated with free vibration analysis of structures. A new algorithm is described for natural frequency analysis of damped structural systems.

Gupta, K. K.↗