A method for the numerical integration of coupled first-order differential equations with greatly different time constants.
Numerical integration of coupled first order ODE OF greatly differing time constant
DIFFERENTIAL EQUATION↗
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Application of Krylov-Bogolubov method to the solution of the stellar three body problem.
Motion in ternary stellar system consisting of central body and close and distant companions
PERTURBATION THEORY↗
A Subsonic Aircraft Design Optimization With Neural Network and Regression Approximators
The Flight-Optimization-System (FLOPS) code encountered difficulty in analyzing a subsonic aircraft. The limitation made the design optimization problematic. The deficiencies have been alleviated through use of neural network and regression approximations. The insight gained from using the approximators is discussed in this paper. The FLOPS code is reviewed. Analysis models are developed and validated for each approximator. The regression method appears to hug the data points, while the neural network approximation follows a mean path. For an analysis cycle, the approximate model required milliseconds of central processing unit (CPU) time versus seconds by the FLOPS code. Performance of the approximators was satisfactory for aircraft analysis. A design optimization capability has been created by coupling the derived analyzers to the optimization test bed CometBoards. The approximators were efficient reanalysis tools in the aircraft design optimization. Instability encountered in the FLOPS analyzer was eliminated. The convergence characteristics were improved for the design optimization. The CPU time required to calculate the optimum solution, measured in hours with the FLOPS code was reduced to minutes with the neural network approximation and to seconds with the regression method. Generation of the approximators required the manipulation of a very large quantity of data. Design sensitivity with respect to the bounds of aircraft constraints is easily generated.
Patnaik, Surya N.↗
Non-Intrusive Inference Reduced Order Model for Fluids Using Deep Multistep Neural Network
In this effort we propose a data-driven learning framework for reduced order modeling of fluid dynamics. Designing accurate and efficient reduced order models for nonlinear fluid dynamic problems is challenging for many practical engineering applications. Classical projection-based model reduction methods generate reduced systems by projecting full-order differential operators into low-dimensional subspaces. However, these techniques usually lead to severe instabilities in the presence of highly nonlinear dynamics, which dramatically deteriorates the accuracy of the reduced-order models. In contrast, our new framework exploits linear multistep networks, based on implicit Adams–Moulton schemes, to construct the reduced system. The advantage is that the method optimally approximates the full order model in the low-dimensional space with a given supervised learning task. Moreover, our approach is non-intrusive, such that it can be applied to other complex nonlinear dynamical systems with sophisticated legacy codes. We demonstrate the performance of our method through the numerical simulation of a two-dimensional flow past a circular cylinder with Reynolds number Re = 100. The results reveal that the new data-driven model is significantly more accurate than standard projection-based approaches.
97 MATHEMATICS AND COMPUTING↗
A fractional step solution method for the unsteady incompressible Navier-Stokes equations in generalized coordinate systems
The time-dependent, three-dimensional incompressible Navier-Stokes equations are presently solved in generalized coordinate systems by means of a fractional-step method whose primitive variable formulation uses as dependent variables, in place of the Cartesian components of the velocity: (1) pressure (defined at the center of the computational cell), and (2) volume fluxes across the faces of the cells. The momentum equations are solved by means of an approximate factorization method. A novel 'ZEBRA' scheme incorporating four-color ordering efficiently solves the Poisson equation. Illustrative two- and three-dimensional laminar flow test cases are computed and evaluated relative to extant numerical and experimental results, and good agreement is obtained.
Rosenfeld, Moshe↗
Learning to predict the cosmological structure formation
Matter evolved under the influence of gravity from minuscule density fluctuations. Nonperturbative structure formed hierarchically over all scales and developed non-Gaussian features in the Universe, known as the cosmic web. To fully understand the structure formation of the Universe is one of the holy grails of modern astrophysics. Astrophysicists survey large volumes of the Universe and use a large ensemble of computer simulations to compare with the observed data to extract the full information of our own Universe. However, to evolve billions of particles over billions of years, even with the simplest physics, is a daunting task. We build a deep neural network, the Deep Density Displacement Model ( D 3 M ), which learns from a set of prerun numerical simulations, to predict the nonlinear large-scale structure of the Universe with the Zel’dovich Approximation (ZA), an analytical approximation based on perturbation theory, as the input. Our extensive analysis demonstrates that D 3 M outperforms the second-order perturbation theory (2LPT), the commonly used fast-approximate simulation method, in predicting cosmic structure in the nonlinear regime. We also show that D 3 M is able to accurately extrapolate far beyond its training data and predict structure formation for significantly different cosmological parameters. Our study proves that deep learning is a practical and accurate alternative to approximate 3D simulations of the gravitational structure formation of the Universe.
79 ASTRONOMY AND ASTROPHYSICS↗
SU-G-TeP4-07: Automatic EPID-Based 2D Measurement of MLC Leaf Offset as a Quality Control Tool
Purpose: The MLC dosimetric leaf gap (DLG) and transmission are measured parameters which impact the dosimetric accuracy of IMRT and VMAT plans. This investigation aims to develop an efficient and accurate routine constancy check of the physical DLG in two dimensions. Methods: The manufacturer’s recommended DLG measurement method was modified by using 5 fields instead of 11 and by utilizing the Electronic Portal Imaging Device (EPID). Validations were accomplished using an ion chamber (IC) in solid water and a 2D IC array. EPID data was collected for 6 months on multiple TrueBeam linacs using both Millennium and HD MLCs at 5 different clinics in an international consortium. Matlab code was written to automatically analyze the images and calculate the 2D results. Sensitivity was investigated by introducing deliberate leaf position errors. MLC calibration and initialization history was recorded to allow quantification of their impact. Results were analyzed using statistical process control (SPC). Results: The EPID method took approximately 5 minutes. Due to detector response, the EPID measured DLG and transmission differed from the IC values but were reproducible and consistent with changes measured using the ICs. For the Millennium MLC, the EPID measured DLG and transmission were both consistently lower than IC results. The EPID method was implemented as leaf offset and transmission constancy tests (LOC and TC). Based on 6 months of measurements, the initial leaf-specific action thresholds for changes from baseline were set to 0.1 mm. Upper and lower control limits for variation were developed for each machine. Conclusion: Leaf offset and transmission constancy tests were implemented on Varian HD and Millennium MLCs using an EPID and found to be efficient and accurate. The test is effective for monitoring MLC performance using dynamic delivery and performing process control on the DLG in 2D, thus enhancing dosimetric accuracy. This work was supported by a grant from Varian Medical Systems.
61 RADIATION PROTECTION AND DOSIMETRY↗
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
Predicting and understanding the chemical bond is one of the major challenges of computational quantum chemistry. Kohn–Sham density functional theory (KS-DFT) is the most common method, but approximate density functionals may not be able to describe systems where multiple electronic configurations are equally important. Multiconfigurational wave functions, on the other hand, can provide a detailed understanding of the electronic structures and chemical bonds of such systems. In the complete active space self-consistent field (CASSCF) method, one performs a full configuration interaction calculation in an active space consisting of active electrons and active orbitals. However, CASSCF and its variants require the selection of these active spaces. This choice is not black box; it requires significant experience and testing by the user, and thus active space methods are not considered particularly user-friendly and are employed only by a minority of quantum chemists. Our goal is to popularize these methods by making it easier to make good active space choices. Here, we present a machine learning protocol that performs an automated selection of active spaces for chemical bond dissociation calculations of main group diatomic molecules. The protocol shows high prediction performance for a given target system as long as a properly correlated system is chosen for training. Good active spaces are correctly predicted with a considerably better success rate than random guess (larger than 80% precision for most systems studied). Our automated machine learning protocol shows that a “black-box” mode is possible for facilitating and accelerating the large-scale calculations on multireference systems where single-reference methods such as KS-DFT cannot be applied.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Prediction of high speed propeller flow fields using a three-dimensional Euler analysis
To overcome the limitations of classical propeller theory, a computer program, NASPROP-E, was developed which solves for the flow field surrounding a multibladed propeller and axisymmetric nacelle combination using a finite difference method. The governing equations are the three dimensional unsteady Euler equations written in a cylindrical coordinate system. They are marched in time until a steady state solution is obtained. The Euler equations require no special treatment to model the blade work vorticity. The equations are solved using an implicit approximate factorization method. Numerical results are presented which have greatly increased the understanding of high speed propeller flow fields. Numerical results for swirl angle downstream of the propeller and propeller power coefficient are higher than experimental results. The radial variation of coefficient are higher than experimental results. The radial variation of swirl angle, however, is in reasonable agreement with the experimental results. The predicted variation of power coefficient with blade angle agrees very well with data.
Bober, L. J.↗
Exact milestoning
A new theory and an exact computer algorithm for calculating kinetics and thermodynamic properties of a particle system are described. The algorithm avoids trapping in metastable states, which are typical challenges for Molecular Dynamics (MD) simulations on rough energy landscapes. It is based on the division of the full space into Voronoi cells. Prior knowledge or coarse sampling of space points provides the centers of the Voronoi cells. Short time trajectories are computed between the boundaries of the cells that we call milestones and are used to determine fluxes at the milestones. The flux function, an essential component of the new theory, provides a complete description of the statistical mechanics of the system at the resolution of the milestones. We illustrate the accuracy and efficiency of the exact Milestoning approach by comparing numerical results obtained on a model system using exact Milestoning with the results of long trajectories and with a solution of the corresponding Fokker-Planck equation. The theory uses an equation that resembles the approximate Milestoning method that was introduced in 2004 [A. K. Faradjian and R. Elber, J. Chem. Phys. 120(23), 10880-10889 (2004)]. However, the current formulation is exact and is still significantly more efficient than straightforward MD simulations on the system studied.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Implicit time-marching solution of the Navier-Stokes equations for thrust reversing and thrust vectoring nozzle flows
An implicit finite volume method is investigated for the solution of the compressible Navier-Stokes equations for flows within thrust reversing and thrust vectoring nozzles. Thrust reversing nozzles typically have sharp corners, and the rapid expansion and large turning angles near these corners are shown to cause unacceptable time step restrictions when conventional approximate factorization methods are used. In this investigation these limitations are overcome by using second-order upwind differencing and line Gauss-Siedel relaxation. This method is implemented with a zonal mesh so that flows through complex nozzle geometries may be efficiently calculated. Results are presented for five nozzle configurations including two with time varying geometries. Three cases are compared with available experimental data and the results are generally acceptable.
Imlay, S. T.↗
Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation
Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.
Omidvar, K.↗
Tensor Decompositions for Count Data that Leverage Stochastic and Deterministic Optimization
There is growing interest to extend low-rank matrix decompositions to multi-way arrays, or tensors. One fundamental low-rank tensor decomposition is the canonical polyadic decomposition (CPD). The challenge of fitting a low-rank, nonnegative CPD model to Poisson-distributed count data is of particular interest. Several popular algorithms use local search methods to approximate the global maximum likelihood estimator from local minima. Simultaneously, a recent trend in theoretical computer science and numerical linear algebra leverages randomization to solve very large, hard problems. The typical approach is to use randomization for a fast approximation and determinism for refinement to yield effective algorithms with theoretical guarantees. Two popular algorithms for Poisson CPD reflect that emergent dichotomy: CP Alternating Poisson Regression is a deterministic algorithm and Generalized Canonical Polyadic decomposition makes use of stochastic algorithms in several variants. This work extends recent work to develop two new methods that leverage randomized and deterministic algorithms for improved accuracy and performance.
97 MATHEMATICS AND COMPUTING↗
An application of the WKBJ technique to the on-surface radiation condition
The on-surface radiation-condition method and the WKBJ method for approximating solutions to differential equations are used to derive an analytic formula for the surface currents on a two-dimensional perfectly conducting convex target. The currents are induced by an incident TE-polarized plane wave. The case of a circular cylinder is used to demonstrate the usefulness of the combined methods. It is shown that a two-term expansion yields good results for the surface currents and excellent results for the ensuing bistatic radar cross section.
Moore, Thomas G.↗
An approximate viscous shock layer approach to calculating hypersonic flows about blunt-nosed bodies
An approximate axisymmetric method has been developed which can reliably calculate fully viscous hypersonic flows over blunt-nosed bodies. By substituting Maslen's second order pressure expression for the normal momentum equation, a simplified form of the viscous shock layer (VSL) equations is obtained. This approach can solve both the subsonic and supersonic regions of the shock layer without a starting solution for the shock shape. Since the method is fully viscous, the problems associated with coupling a boundary-layer solution with an inviscid-layer solution are avoided. This procedure is significantly faster than the parabolized Navier-Stokes (PNS) or VSL solvers and would be useful in a preliminary design environment. Problems associated with a previously developed approximate VSL technique are addressed. Surface heat transfer and pressure predictions are comparable to both VSL results and experimental data. The present technique generates its own shock shape as part of its solution, and therefore could be used to provide more accurate initial shock shapes for higher-order procedures which require starting solutions.
Cheatwood, F. MCN.↗
Analytical Modal Analysis for Thin-Film Flat Lenses
Due to strong potential applications and more demanding requirements imposed upon thin-film structures for space deployable, there has been increasing research and development activities during recent years in the field of vibration analysis of these types of structures. Moreover, interests in employing these structural components have received renewed emphasis in recent years within NASA and the Air Force. This is due to their inherent lightweight, low packaging and launch volume, and relative simplicity of deployment. Among the potential mission concepts for which these structural elements are included, one can mention solar sails, space solar power generation systems, solar thermal propulsion vehicles, large space telescopes, and inflatable communication antennas. This paper presents analytical procedures to determine vibration and physical characteristics of thin film lenses with circular and elliptical shapes membranes considered in design of a solar concentrator. In general, three methods are used to obtain approximate solutions of Helmholtz boundary value problems. One method requires that solution satisfy the differential equation exactly and the boundary condition approximately. Another method demands a solution that satisfies the boundary conditions exactly and the governing equations approximately. The third method sees a solution that satisfies both the governing equation and boundary conditions approximately. Extensive reviews of vibrations of membrane and plates are provided by Leissa and Mazumdar.
Hamid R. Hamidzadeh↗
Non-Equilibrium Turbulence Modeling for High Lift Aerodynamics
This phase is discussed in ('Non linear kappa - epsilon - upsilon(sup 2) modeling with application to high lift', Application of the kappa - epsilon -upsilon(sup 2) model to multi-component airfoils'). Further results are presented in 'Non-linear upsilon(sup 2) - f modeling with application to high-lift' The ADI solution method in the initial implementation was very slow to converge on multi-zone chimera meshes. I modified the INS implementation to use GMRES. This provided improved convergence and less need for user intervention in the solution process. There were some difficulties with implementation into the NASA compressible codes, due to their use of approximate factorization. The Helmholtz equation for f is not an evolution equation, so it is not of the form assumed by the approximate factorization method. Although The Kalitzin implementation involved a new solution algorithm ('An implementation of the upsilon(sup 2) - f model with application to transonic flows'). The algorithm involves introducing a relaxation term in the f-equation so that it can be factored. The factorization can be into a plane and a line, with GMRES used in the plane. The NASA code already evaluated coefficients in planes, so no additional memory is required except that associated the the GMRES algorithm. So the scope of this project has expanded via these interactions. . The high-lift work has dovetailed into turbine applications.
Durbin, P. A.↗
MPACT 4.4 Theory Manual
MPACT is a three-dimensional (3D) full-core neutron transport code capable of calculating subpin power distributions. Calculations are based on the Boltzmann transport equation for neutron fluxes for problems in which the detailed geometrical configuration of fuel components such as the pellet and cladding are explicitly retained. The cross-section data needed for the neutron transport calculation are obtained directly from a multigroup cross section library, which has traditionally been used by lattice physics codes to generate few-group homogenized cross sections for nodal core simulators. Hence, MPACT assumes neither a priori homogenization nor group condensation for the full core spatial solution. The 3D MPACT transport solution can be obtained using the method of characteristics (MOC), which employs discrete ray tracing within each fuel pin. However, for practical reactor applications, the direct application of MOC to 3D core configurations requires an excessive amount of memory and computing time due to the very large number of rays. For practical 3D full-core calculations, MPACT commonly uses an approximate “2D/1D” method that treats the radial (x and y) variables differently from the axial (z) variable. In particular, the radial dependence of the solution is calculated using transport theory, and the axial dependence is calculated using diffusion or P 3 theory. The 2D/1D method requires the core to be divided into a vertical stack of axial slices with a thickness of Δ z ≈ 5–10 cm. Each axial slice is divided radially into coarse spatial cells with boundaries that usually constitute the pin cell boundaries, for which Δ x = Δ y ≈ 1.5 cm. Then, each coarse radial cell (pin cell) is divided into 50–100 fine radial cells, which resolve the angular flux in the fuel, cladding, and moderator regions.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗