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All sources NASA NTRS DOE OSTI

DOE OSTI2014

A combined kick-out and dissociative diffusion mechanism of grown-in Be in InGaAs and InGaAsP. A new finite difference-Bairstow method for solution of the diffusion equations

Experimental results on the diffusion of grown-in beryllium (Be) in indium gallium arsenide (In{sub 0.53}Ga{sub 0.47}As) and indium gallium arsenide phosphide (In{sub 0.73}Ga{sub 0.27}As{sub 0.58}P{sub 0.42}) gas source molecular beam epitaxy alloys lattice-matched to indium phosphide (InP) can be successfully explained in terms of a combined kick-out and dissociative diffusion mechanism, involving neutral Be interstitials (Be{sub i}{sup 0}), singly positively charged gallium (Ga), indium (In) self-interstitials (I{sub III}{sup +}) and singly positively charged Ga, In vacancies (V{sub III}{sup +}). A new numerical method of solution to the system of diffusion equations, based on the finite difference approximations and Bairstow's method, is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Out-of-time-order correlators and Lyapunov exponents in sparse SYK

We use a combination of analytical and numerical methods to study out-of-time order correlators (OTOCs) in the sparse Sachdev-Ye-Kitaev (SYK) model. We find that at a given order of N, the standard result for the q-local, all-to-all SYK, obtained through the sum over ladder diagrams, is corrected by a series in the sparsity parameter, k. We present an algorithm to sum the diagrams at any given order of 1/(kq) n . We also study OTOCs numerically as a function of the sparsity parameter and determine the Lyapunov exponent. We find that numerical stability when extracting the Lyapunov exponent requires averaging over a massive number of realizations. This trade-off between the efficiency of the sparse model and consistent behavior at finite N becomes more significant for larger values of N.

2D gravity↗

NASA NTRS1991

The coupling of radiative transfer to quasi 1-D flows with thermochemical nonequilibrium

Quasi-one-dimensional nonequilibrium nozzle flows with coupled radiative transfer are considered. The strongly coupled formulation of radiation and flowfield leads to a governing set of integro-differential equations. A fully implicit numerical method using the full matrix inversion or block iteration methods is presented to solve these equations. The nonequilibrium gas model consists of two chemical species, molecular and atomic nitrogen. The thermodynamic state of the gas is described by two temperatures, translational-rotational and vibrational, and the thermal radiation is assumed to be governed by the vibrational temperature. In radiative transfer, gases are assumed to be absorbing and emitting, and a detailed spectral dependency of the absorption coefficient is prescribed for a non-gray gas. The numerical solutions of strongly radiating nonequilibrium flows are presented for both gray and non-gray gases.

Gokcen, Tahir↗

DOE OSTI2022

Data-Centric Approach to Capture Non-Polynomial Nonlinear Dynamics

We propose an analytical construction of observable functions in the extended dynamic mode decomposition (EDMD) algorithm. EDMD is a numerical method for approximating the spectral properties of the Koopman operator. The choice of observable functions is fundamental for applying EDMD to nonlinear problems arising in systems and control. Existing methods either start from a set of dictionary functions and look for the subset that best fits the underlying nonlinear dynamics or rely on machine learning algorithms to “learn” observable functions. Conversely, in this paper, we start from the dynamical system model and lift it through the Lie derivatives, rendering it into a polynomial form. This proposed transformation into a polynomial form is exact and provides an adequate set of observable functions. The strength of the proposed approach is its applicability to a broader class of nonlinear dynamical systems, particularly those with nonpolynomial functions and compositions thereof. Moreover, it retains the physical interpretability of the underlying dynamical system and can be readily integrated into existing numerical libraries. We demonstrate the proposed approach with an application to electric power systems. The modeled system consists of a single generator connected to an infinite bus, where nonlinear terms include sine and cosine functions. The results demonstrate the effectiveness of the proposed procedure in off-attractor nonlinear dynamics for estimation and prediction; the observable functions obtained from the proposed construction outperform methods that use dictionary functions comprising monomials or radial basis functions.

extended dynamic mode decomposition↗

DOE OSTI2017

Discontinuous Galerkin algorithms for fully kinetic plasmas

Here, we present a new algorithm for the discretization of the non-relativistic Vlasov–Maxwell system of equations for the study of plasmas in the kinetic regime. Using the discontinuous Galerkin finite element method for the spatial discretization, we obtain a high order accurate solution for the plasma's distribution function. Time stepping for the distribution function is done explicitly with a third order strong-stability preserving Runge–Kutta method. Since the Vlasov equation in the Vlasov–Maxwell system is a high dimensional transport equation, up to six dimensions plus time, we take special care to note various features we have implemented to reduce the cost while maintaining the integrity of the solution, including the use of a reduced high-order basis set. A series of benchmarks, from simple wave and shock calculations, to a five dimensional turbulence simulation, are presented to verify the efficacy of our set of numerical methods, as well as demonstrate the power of the implemented features.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1983

Combustion hot section technology

The overall objective of the Turbine Engine Hot Section Technology Combustion Project is to develop and verify improved and more accurate analysis methods for increasing the ability to design with confidence the combustion system for advanced aircraft turbine engines. The analysis methods developed will be generically applicable to combustion systems and not restricted to one specific engine or manufacturer. This project's approach was to first assess and evaluate existing combustor aerothermal analysis models by means of a contracted effort initiated during FY 1982. This evaluation effort has assessed and quantified known models' strengths and deficiencies. During FY 1984 the Aerothermal Modeling Program, Phase 2 will be initiated, which is expected to have contracted model development efforts in the areas of improved numerical methods for turbulent viscous flows, flow interactions, and fuel spray flow foekd interactions. A Phase 3 effort is planned to address remaining model deficiencies. The primary inhouse effort in this area will be the determination of high pressure flame radiation characteristics in a full annular combustor. This experiment will be conducted in the NASA LeRC High Pressure Facility with the results compiled into a comprehensive flame radiation and liner heat flux model.

Ercegovic, D. B.↗

NASA NTRS1987

Guidance and control strategies for aerospace vehicles

A simplified method of matched asymptotic expansions was developed where the common part in composite solution is generated as a polynomial in stretched variable instead of actually evaluating the same from the outer solution. This methodology was applied to the solution of the exact equations for three dimensional atmospheric entry problems. Compared to previous works, the present simplified methodology yields explicit analytical expressions for various components of the composite solution without resorting to any type of transcendental equations to be solved only by numerical methods. The optimal control problem arising in the noncoplanar orbital transfer employing aeroassist was also addressed.

Hibey, Joseph L.↗

NASA NTRS1996

Development of the Tensoral Computer Language

The research scientist or engineer wishing to perform large scale simulations or to extract useful information from existing databases is required to have expertise in the details of the particular database, the numerical methods and the computer architecture to be used. This poses a significant practical barrier to the use of simulation data. The goal of this research was to develop a high-level computer language called Tensoral, designed to remove this barrier. The Tensoral language provides a framework in which efficient generic data manipulations can be easily coded and implemented. First of all, Tensoral is general. The fundamental objects in Tensoral represent tensor fields and the operators that act on them. The numerical implementation of these tensors and operators is completely and flexibly programmable. New mathematical constructs and operators can be easily added to the Tensoral system. Tensoral is compatible with existing languages. Tensoral tensor operations co-exist in a natural way with a host language, which may be any sufficiently powerful computer language such as Fortran, C, or Vectoral. Tensoral is very-high-level. Tensor operations in Tensoral typically act on entire databases (i.e., arrays) at one time and may, therefore, correspond to many lines of code in a conventional language. Tensoral is efficient. Tensoral is a compiled language. Database manipulations are simplified optimized and scheduled by the compiler eventually resulting in efficient machine code to implement them.

Ferziger, Joel↗

NASA NTRS2004

Computational Challenges of Viscous Incompressible Flows

Over the past thirty years, numerical methods and simulation tools for incompressible flows have been advanced as a subset of the computational fluid dynamics (CFD) discipline. Although incompressible flows are encountered in many areas of engineering, simulation of compressible flow has been the major driver for developing computational algorithms and tools. This is probably due to the rather stringent requirements for predicting aerodynamic performance characteristics of flight vehicles, while flow devices involving low-speed or incompressible flow could be reasonably well designed without resorting to accurate numerical simulations. As flow devices are required to be more sophisticated and highly efficient CFD took become increasingly important in fluid engineering for incompressible and low-speed flow. This paper reviews some of the successes made possible by advances in computational technologies during the same period, and discusses some of the current challenges faced in computing incompressible flows.

Kwak, Dochan↗

NASA NTRS1976

Simplified solution for point contact deformation between two elastic solids

A linear-regression by the method of least squares is made on the geometric variables that occur in the equation for point contact deformation. The ellipticity and the complete eliptic integrals of the first and second kind are expressed as a function of the x, y-plane principal radii. The ellipticity was varied from 1 (circular contact) to 10 (a configuration approaching line contact). These simplified equations enable one to calculate easily the point-contact deformation to within 3 percent without resorting to charts or numerical methods.

Brewe, D. E.↗

DOE OSTI2021

Quasinormal modes and shadow of a Schwarzschild black hole with GUP

Highlights: • The physics of quantum corrected Schwarzschild Black Hole via GUP is investigated. • Quasinormal Modes (QNM) are obtained via WKB and numeric methods. • The relationship between shadow and QNM in the eikonal limit is established. • The quadratic and linear GUP parameters affect the results in a clear way. We consider quantum corrections for the Schwarzschild black hole metric by using the generalized uncertainty principle (GUP) to investigate quasinormal modes, shadow and their relationship in the eikonal limit. We calculate the quasinormal frequencies of the quantum-corrected Schwarzschild black hole by using the sixth-order Wentzel–Kramers–Brillouin (WKB) approximation, and also perform a numerical analysis that confirms the results obtained from this approach. We also find that the shadow radius is nonzero even at very small mass limit for finite GUP parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1980

Numerical calculation of transonic axial turbomachinery flows

A numerical method and the results of a computer program are presented for solving an exact, three dimensional, full potential equation that models rotating and nonrotating inviscid, absolutely irrotational, homentropic flows. Besides calculating the flows through an arbitrarily shaped rotor or stator blade row mounted on an axisymmetric hub and confined in an axisymmetric duct, the computer program is also capable of analyzing flow fields about arbitrarily shaped wing body combinations, propellers, helicopter rotors in hover, and wind turbine rotors. The governing equation is solved numerically in a fully conservative form by using an artificial time concept, a finite volume technique, rotated type dependent differencing, successive line overrelaxation, and sequential boundary conforming grid refinement. An artificial viscosity is added in fully conservative form, and an initial guess for the potential field is applied, as determined by a two dimensional cascade analysis.

Dulikravich, D. S.↗

NASA NTRS1982

Combustion hot section technology

The Turbine Engine Hot Section Technology Combustion Program is briefly described. The overall objective of the project is to develop and verify improved and more accurate analysis methods for increasing the ability to design with confidence the combustion system for advanced aircraft turbine engines. The approach is to first assess and evaluate existing combustor aerothermal analysis models by means of a contracted effort initiated during FY-82. The program also includes both analytical and experimental research efforts in the areas of aerothermal modeling and liner cyclic life. It is expected that the combustor model development effort will generate improved understanding in the areas of high pressure flame radiation characteristics, model numerical methods and solution schemes, complex geometrical boundary conditions, fuel spray - flow field interactions, combustion kinetics, flow and mixing of dilution jets, turbulence and heat transfer, and soot and carbon formation.

Ercegovic, D. B.↗

DOE OSTI2019

Exact and efficient hybrid Monte Carlo algorithm for accelerated Bayesian inference of gene expression models from snapshots of single-cell transcripts

Single cells exhibit a significant amount of variability in transcript levels, which arises from slow, stochastic transitions between gene expression states. Elucidating the nature of these states and understanding how transition rates are affected by different regulatory mechanisms require state-of-the-art methods to infer underlying models of gene expression from single cell data. A Bayesian approach to statistical inference is the most suitable method for model selection and uncertainty quantification of kinetic parameters using small data sets. However, this approach is impractical because current algorithms are too slow to handle typical models of gene expression. To solve this problem, we first show that time-dependent mRNA distributions of discrete-state models of gene expression are dynamic Poisson mixtures, whose mixing kernels are characterized by a piecewise deterministic Markov process. Here, we combined this analytical result with a kinetic Monte Carlo algorithm to create a hybrid numerical method that accelerates the calculation of time-dependent mRNA distributions by 1000-fold compared to current methods. We then integrated the hybrid algorithm into an existing Monte Carlo sampler to estimate the Bayesian posterior distribution of many different, competing models in a reasonable amount of time. We demonstrate that kinetic parameters can be reasonably constrained for modestly sampled data sets if the model is known a priori. If there are many competing models, Bayesian evidence can rigorously quantify the likelihood of a model relative to other models from the data. We demonstrate that Bayesian evidence selects the true model and outperforms approximate metrics typically used for model selection.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1980

Numerical calculation of transonic axial turbomachinery flows

This paper presents a numerical method and the results of a computer program for solving an exact, three-dimensional, full-potential equation that models rotating and nonrotating inviscid, absolutely irrotational, homentropic flows. Besides calculating the flows through an arbitrarily shaped rotor or stator blade row mounted on an axisymmetric hub and confined in an axisymmetric duct, the computer program is also capable of analysing flow fields about arbitrarily shaped wing-body combinations, propellers, helicopter rotors in hover, and wind turbine rotors. The governing equation is solved numerically in a fully conservative form by using an artificial time concept, a finite volume technique, rotated type-dependent differencing, successive line overrelaxation, and sequential boundary-conforming grid refinement. An artificial viscosity is added in fully conservative form; and an initial guess for the potential field is applied, as determined by a two-dimensional cascade analysis.

Dulikravich, D. S.↗

NASA NTRS1983

A new explicit method for the numerical solution of parabolic differential equations

A new method is derived for solving parabolic partial differential equations arising in transient heat conduction or in boundary-layer flows. The method is based on a combination of the modified differential quadrature (MDQ) method with the rational Runge-Kutta time-integration scheme. It is fully explicit, requires no matrix inversion, and is stable for any time-step for the heat equations. Burgers equation and the one- and two-dimensional heat equations are solved to demonstrate the accuracy and efficiency of the proposed algorithm. The present method is found to be very accurate and efficient when results are compared with analytic solutions.

Satofuka, N.↗

NASA NTRS1983

Wave scattering and guidance by dielectric waveguides with periodic surfaces

The extended-boundary-condition method is used to solve the wave scattering and guidance by a stratified medium with a periodic surface. First, the transition matrix for two sets of Flocquet waves incident from above and below a periodic surface separating the two media is derived. The results are applied to the diffraction of an incident plane wave by a multilayered medium having a periodic surface. The theoretical results can easily be applied to the guidance problem for which the complex guiding constant of the periodic structure is obtained. Numerical results for both the scattering and the guidance problems are obtained. The theory is compared with experiment for metallic gratings with surface-plasmon excitations. The calculated guiding constants of a thin film with a periodic sinusoidal surface are also compared with other numerical methods.

Chuang, S. L.↗

NASA NTRS1986

A computer code for three-dimensional incompressible flows using nonorthogonal body-fitted coordinate systems

In this report, a numerical method for solving the equations of motion of three-dimensional incompressible flows in nonorthogonal body-fitted coordinate (BFC) systems has been developed. The equations of motion are transformed to a generalized curvilinear coordinate system from which the transformed equations are discretized using finite difference approximations in the transformed domain. The hybrid scheme is used to approximate the convection terms in the governing equations. Solutions of the finite difference equations are obtained iteratively by using a pressure-velocity correction algorithm (SIMPLE-C). Numerical examples of two- and three-dimensional, laminar and turbulent flow problems are employed to evaluate the accuracy and efficiency of the present computer code. The user's guide and computer program listing of the present code are also included.

Chen, Y. S.↗