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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

CI-MOR Final Report: Analysis and Validation of Critical Infrastructure Models using Model Order Reduction

This report summarizes the research and capabilities developed as part of the project “Analysis and Validation of Critical Infrastructure Models using Model Order Reduction” (CI-MOR) LDRD project. CI-MOR research enables the solution of large, complex optimization models that naturally arise in national security challenges involving critical infrastructures. Specifically, CI-MOR researchers developed methods to (1) rigorously approximate complex, nonlinear optimization formulations, (2) identify alternative near-optimal solutions, (3) accelerate optimization workflows used for complex applications, and (4) rigorously integrate domain knowledge in stochastic-process models. This report provides an overview of the research done in CI-MOR, and we describe application exemplars used to illustrate CI-MOR capabilities. Furthermore, we describe the software developed by CI-MOR that researchers can leverage to analyze new applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems

We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. Furthermore, the resulting canonical thermal state obeys an imaginary-time evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power (AGP) wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the hydrogen molecule in a minimal basis and the six-site Hubbard model.

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

Density functional based methods for light harvesting molecules

The goal of the proposal was to computationally study the photoinduced charge transfer excited states of organic molecules. The systems of interest are the large organic supramolecules that have potential for photovoltaic applications. The simulation of the charge transfer excited states in large supramolecular assemblies require quantum mechanical methods that can be applied to systems with hundreds of atoms. Through this project we have implemented a perturbative delta-self-consistent field method that can easily describe the charge transfer excited states with regular density functionals without range separation. The cost of the calculations of an excited state is similar to that of the ground state. The method also allows for calculation of the energy gradients of the excited state. The developed method was applied to study a number of different supramolecular systems containing hundreds of atoms with excellent agreement with experiment. The absorption characteristics and the influence of density functional approximations were also examined. These led to several studies on the variety of organic electron donor and acceptor molecules. Apart from these developments through this project we also improved the code capabilities by implementing new meta-GGA functionals. This was a major step since the code is purely density functional and earlier the functional capabilities were limited only to generalized gradient approximations. A total of 23 peer-reviewed publications in top chemical physics journals resulted from this grant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mapping Thermal Conductivity at the Atomic Scale: A Step toward the Thermal Design of Materials

We describe a spatial decomposition of the thermal conductivity, termed site-projected thermal conductivity, which quantifies the thermal conduction activity at each atomic site—a critical parameter for the thermal design of materials. The method is based on the Green–Kubo formula and the harmonic approximation and requires the force-constant and dynamical matrices, as well as a relaxed structural model. Throughout the study, it uses high quality models previously tested and compared to many experiments. It discusses the method and underlying approximations for amorphous silicon, carries the detailed analysis for amorphous silicon, and then examines an amorphous-crystal silicon interface and representative carbon materials. This study identifies the sites and local structures that reduce heat transport, and quantify these (estimate the spatial range) over which these “thermal defects” are effective. It identifies filamentary structures in the amorphous silicon network which impact heat transport and electronic structure (the Urbach edge) and electronic transport.

36 MATERIALS SCIENCE↗
NASA NTRS1979

Design of robust state feedback controllers via eigenvalue/eigenvector assignment

A new method of selecting a multivariable state feedback controller is presented. The resulting controller simultaneously realizes arbitrary closed-loop eigenvalues, approximates specified modal behavior and achieves low eigensystem sensitivity with respect to plant parameter variations. The method characterizes a vector space slightly larger than the null space of the closed-loop system matrix and projects a desired modal matrix onto this space. Sensitivity of eigenvalues and eigenvectors is then minimized local to the desired modal matrix using a gradient search technique. A tutorial example to illustrate the design procedure is given.

Mielke, R. R.↗
DOE OSTI2024

A hybrid Monte Carlo, discontinuous Galerkin method for linear kinetic transport equations

Here we present a hybrid method for time-dependent particle transport problems that combines Monte Carlo (MC) estimation with deterministic solutions based on discrete ordinates. For spatial discretizations, the MC algorithm computes a piecewise constant solution and the discrete ordinates use bilinear discontinuous finite elements. From the hybridization of the problem, the resulting problem solved by Monte Carlo is scattering free, resulting in a simple, efficient solution procedure. Between time steps, we use a projection approach to “relabel” collided particles as uncollided particles. In conclusion, from a series of standard 2-D Cartesian test problems we observe that our hybrid method has improved accuracy and reduction in computational complexity of approximately an order of magnitude relative to standard discrete ordinates solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

DESI mock challenge: Halo and galaxy catalogues with the bias assignment method

We present a novel approach to the construction of mock galaxy catalogues for large-scale structure analysis based on the distribution of dark matter halos obtained with effective bias models at the field level. We aim to produce mock galaxy catalogues capable of generating accurate covariance matrices for a number of cosmological probes that are expected to be measured in current and forthcoming galaxy redshift surveys (e.g. two- and three-point statistics). The construction of the catalogues shown in this paper is part of a mock-comparison project within the Dark Energy Spectroscopic Instrument (DESI) collaboration. We use the bias assignment method ( BAM ) to model the statistics of halo distribution through a learning algorithm using a few detailed N-body simulations, and approximated gravity solvers based on Lagrangian perturbation theory. We introduce cosmic-web-dependent corrections to modelling redshift-space distortions at the N-body level – both in the halo and galaxy distributions –, as well as a multi-scale approach for accurate assignment of halo properties. Using specific models of halo occupation distributions to populate halos, we generate galaxy mocks with the expected number density and central-satellite fraction of emission-line galaxies, which are a key target of the DESI experiment. BAM generates mock catalogues with per cent accuracy in a number of summary statistics, such as the abundance, the two- and three-point statistics of halo distributions, both in real and redshift space. In particular, the mock galaxy catalogues display ~3%-10% accuracy in the multipoles of the power spectrum up to scales of k ~ 0.4 h -1 Mpc. We show that covariance matrices of two- and three-point statistics obtained with BAM display a similar structure to the reference simulation. BAM offers an efficient way to produce mock halo catalogues with accurate two- and three-point statistics and is able to generate a variety of multi-tracer catalogues with precise covariance matrices of several cosmological probes. We discuss future developments of the algorithm towards mock production in DESI and other galaxy-redshift surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Comparison of some optimal control methods for the design of turbine blades

This paper attempts a comparative study of some numerical methods for the optimal control design of turbine blades whose vibration characteristics are approximated by Timoshenko beam idealizations with shear and incorporating simple boundary conditions. The blade was synthesized using the following methods: (1) conjugate gradient minimization of the system Hamiltonian in function space incorporating penalty function transformations, (2) projection operator methods in a function space which includes the frequencies of vibration and the control function, (3) epsilon-technique penalty function transformation resulting in a highly nonlinear programming problem, (4) finite difference discretization of the state equations again resulting in a nonlinear program, (5) second variation methods with complex state differential equations to include damping effects resulting in systems of inhomogeneous matrix Riccatti equations some of which are stiff, (6) quasi-linear methods based on iterative linearization of the state and adjoint equation. The paper includes a discussion of some substantial computational difficulties encountered in the implementation of these techniques together with a resume of work presently in progress using a differential dynamic programming approach.

Desilva, B. M. E.↗
DOE OSTI2024

S-OPT: A Points Selection Algorithm for Hyper-Reduction in Reduced Order Models

While projection-based reduced order models can reduce the dimension of full order solutions, the resulting reduced models may still contain terms that scale with the full order dimension. Hyper-reduction techniques are sampling-based methods that further reduce this computational complexity by approximating such terms with a much smaller dimension. The goal of this work is to introduce the points selection algorithm developed by Shin and Xiu as a hyper-reduction method. The selection algorithm was originally proposed as a stochastic collocation method for uncertainty quantification. Since the algorithm aims at maximizing a quantity $\mathcal{S}$ that measures both the column orthogonality and the determinant, we refer to the algorithm as S-OPT. Numerical examples are provided to demonstrate the performance of S-OPT and to compare its performance with a gappy proper orthogonal decomposition (POD) algorithm. Here, we found that using the S-OPT algorithm is shown to predict the full order solutions with higher accuracy than gappy POD especially when the number of sampling points is small, although we note that S-OPT shows slow asymptotic convergence with respect to the number of samples for some applications, e.g., Lagrangian hydrodynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Cosmic Growth Rate as Probe of Dark Matter and Gravity. Final Report

Some 95% of the energy content of the universe lies outside the standard model of particle physics, with approximately 70% arising from physics that accelerates cosmic expansion in opposition to normal gravity and about 25% dark matter that clusters under gravity but does not interact directly with light. This project made significant advances in developing methods to extract information on the former – dark energy or modified gravity – and latter – dark matter through their effects on the expansion history of the universe and the cosmic growth of large scale structures under the influence of gravity and dark energy. These results directly benefit experimental/observational cosmic surveys of large scale structure imaging hundreds of millions of galaxies and mapping spectroscopically the 3D positions of tens of millions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Oregon Roadway CSZ Liquefaction and Landslide Impact Screening Analysis

The roadway transportation routes and the surrounding environments in Oregon will be subject to ground acceleration and potential associated deformation due to the propagation of waves of energy during a Cascadia Subduction Zone (CSZ) earthquake. Linear features such as highways may be subject to partial or complete disruption of their function resulting from ground deformations at and along the roadway. A potential source of these disruptions associated with a CSZ event are landslides and liquefaction in the soils along and beneath the highways and local roadways. The construction of the Oregon roadway system and urban development have occurred largely along the banks of the rivers—those along the Pacific coast, and along the valleys throughout the Oregon Coast Range and Cascade Mountains. These locations also represent areas where landslides and liquefaction have occurred historically, or may potentially occur in the future, presenting a significant vulnerability for the roadway system and dependent post-CSZ earthquake emergency response and recovery effort. Many of the Oregon areas with landslide- and liquefaction-prone soils have the potential to impact roadway transportation routes after a major earthquake causing delays in establishing routes to transport emergency response personnel and resources to impacted areas and communities. This report presents methods used to project the impacts that CSZ earthquake-induced landslides and liquefaction may have on roadways across Oregon. First, this report presents an approach for estimating the risk of landslides to Oregon roadways, and determining approximate reopening times. Second, this report presents a similar approach for estimating the risk of liquefaction-induced ground displacements to roadway pavements, also resulting in approximate reopening times for roadway segments. The outcomes of these two ground failure analyses serve as inputs to a broader analysis of CSZ earthquake impacts to Oregon’s surface transportation system and its ability to support post-disaster response and recovery activities, as part of the Oregon Transportation Systems Regional Resiliency Assessment Program project (CISA 2021).

58 GEOSCIENCES↗
NASA NTRS1980

Collisional redistribution of radiation. I - The density matrix

As a first step in deriving accurate, calculable expressions for collisional redistribution of radiation, valid outside the impact regime a method for calculating an accurate binary-collision density operator for an atom in the presence of a driving field and perturbers is presented. Projection-operator techniques to establish first the precise validity of the Markoff approximation for radiative relaxation are used. Using the same techniques, it is shown how the collisional-relaxation problem may be analyzed in a practical manner outside the Markoff approximation. The effect of correlations between radiative and collisional events is included in a consistent way and the physical implications of these correlation effects are demonstrated for a simple example, the two-level atom with nondegenerate levels.

Burnett, K.↗
NASA NTRS1990

Positronium formation in e+ plus H- collisions

Cross sections for positronium formation by capture from the negative hydrogen ion are given. Orthogonalization corrections to the Coulomb (First) Born Approximation (CBA) differential and total cross sections are calculated using approximate H- wave functions of both Lowdin and Chandrasekhar. Various methods of orthogonalizing the unbound projectile to the possible bound states are considered. It is found that treating the atomic nuclei as if they were isotopic spin projections of a single type of nucleon gives cross sections that are an improvement over the CBA.

Straton, Jack C.↗
NASA NTRS1990

Krylov subspace methods - Theory, algorithms, and applications

Projection methods based on Krylov subspaces for solving various types of scientific problems are reviewed. The main idea of this class of methods when applied to a linear system Ax = b, is to generate in some manner an approximate solution to the original problem from the so-called Krylov subspace span. Thus, the original problem of size N is approximated by one of dimension m, typically much smaller than N. Krylov subspace methods have been very successful in solving linear systems and eigenvalue problems and are now becoming popular for solving nonlinear equations. The main ideas in Krylov subspace methods are shown and their use in solving linear systems, eigenvalue problems, parabolic partial differential equations, Liapunov matrix equations, and nonlinear system of equations are discussed.

Sad, Youcef↗
NASA NTRS2017

Photographic Volume Estimation of CPAS Main Parachutes

Capsule Parachute Assembly System (CPAS) flight tests regularly stage a helicopter to observe inflation of 116 ft D o ringsail Main parachutes. These side views can be used to generate 3-D models of inflating canopies to estimate enclosed volume. Assuming a surface of revolution is inadequate because reefed canopies in a cluster are elongated due to mutual aerodynamic interference. A method was developed to combine the side views with upward looking HD video to account for non-circular cross sections. Approximating the cross sections as elliptical greatly improves accuracy. But since that correction requires manually tracing projected outlines, the actual irregular shapes can be used to generate high fidelity models. Compensation is also made for apparent tilt angle. Validation was accomplished by comparing perimeter and projected area with known line lengths and/or high quality photogrammetry.

Ray, Eric S.↗
NASA NTRS1999

New approaches to virtual environment surgery

This research focused on two main problems: 1) low cost, high fidelity stereoscopic imaging of complex tissues and organs; and 2) virtual cutting of tissue. A further objective was to develop these images and virtual tissue cutting methods for use in a telemedicine project that would connect remote sites using the Next Generation Internet. For goal one we used a CT scan of a human heart, a desktop PC with an OpenGL graphics accelerator card, and LCD stereoscopic glasses. Use of multiresolution meshes ranging from approximately 1,000,000 to 20,000 polygons speeded interactive rendering rates enormously while retaining general topography of the dataset. For goal two, we used a CT scan of an infant skull with premature closure of the right coronal suture, a Silicon Graphics Onyx workstation, a Fakespace Immersive WorkBench and CrystalEyes LCD glasses. The high fidelity mesh of the skull was reduced from one million to 50,000 polygons. The cut path was automatically calculated as the shortest distance along the mesh between a small number of hand selected vertices. The region outlined by the cut path was then separated from the skull and translated/rotated to assume a new position. The results indicate that widespread high fidelity imaging in virtual environment is possible using ordinary PC capabilities if appropriate mesh reduction methods are employed. The software cutting tool is applicable to heart and other organs for surgery planning, for training surgeons in a virtual environment, and for telemedicine purposes.

NASA Discipline Neuroscience↗
NASA NTRS1986

The construction and use of divergence free vector expansions for incompressible fluid flow calculations

For incompressible fluids the law of mass conservation reduces to a constraint on the velocity vector, namely that it be divergence free. This constraint has long been a source of great difficulty to the numericist seeking to discretize the Navier-Stokes and Euler equations. A spectral method is discussed which overcomes this difficulty. Its efficacy is demonstrated on some simple problems. The velocity is approximated by a finite sum of divergence free vectors, each of which satisfies the same boundary conditions as the velocity. Projecting the governing equation onto the space of inviscid vector fields eliminates the pressure term and produces a set of ordinary differential equations that must be solved for the coefficents in the velocity. The pressure can then be recovered if it is needed.

Mhuiris, N. M. G.↗
DOE OSTI2020

An Evolve-Then-Correct Reduced Order Model for Hidden Fluid Dynamics

In this paper, we put forth an evolve-then-correct reduced order modeling approach that combines intrusive and nonintrusive models to take hidden physical processes into account. Specifically, we split the underlying dynamics into known and unknown components. In the known part, we first utilize an intrusive Galerkin method projected on a set of basis functions obtained by proper orthogonal decomposition. We then present two variants of correction formula based on the assumption that the observed data are a manifestation of all relevant processes. The first method uses a standard least-squares regression with a quadratic approximation and requires solving a rank-deficient linear system, while the second approach employs a recurrent neural network emulator to account for the correction term. We further enhance our approach by using an orthonormality conforming basis interpolation approach on a Grassmannian manifold to address off-design conditions. The proposed framework is illustrated here with the application of two-dimensional co-rotating vortex simulations under modeling uncertainty. The results demonstrate highly accurate predictions underlining the effectiveness of the evolve-then-correct approach toward real-time simulations, where the full process model is not known a priori.

long short-term memory↗