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Results for “Local Method”

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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Viscoplastic response of structures for intense local heating

A thermoviscoplastic finite element method employing the Bodner-Partom constitutive model is used to investigate the response of simplified thermal-structural models to intense local heating. With rapid rises of temperature, the nickel alloy structures display initially higher yield stresses due to strain rate effects. As temperatures approach elevated values, yield stress and stiffness degrade rapidly and pronounced plastic deformation occurs.

Thornton, Earl A.↗
DOE OSTI2021

Hilbert-space fragmentation, multifractality, and many-body localization

Investigating many-body localization (MBL) using exact numerical methods is limited by the exponential growth of the Hilbert space. However, localized eigenstates display multifractality and only extend over a vanishing fraction of the Hilbert space. Here, building on this remarkable property, we develop a simple yet efficient decimation scheme to discard the irrelevant parts of the Hilbert space of the random-field Heisenberg chain. This leads to a Hilbert space fragmentation in small clusters, allowing to access larger systems at strong disorder. The MBL transition is quantitatively predicted, together with a geometrical interpretation of MBL multifractality as a shattering of the Hilbert space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems

While multiconfigurational approaches have long been relegated to expert practitioners working on a case-by-case basis, recent developments have increasingly made these methods more routine and applicable to broader sets of systems. This article outlines the state-of-the-art in multiconfigurational approaches, with an emphasis on moving from delicate hand-selected pathways through configuration space toward more robust and efficient approaches to treating a host of challenging chemical systems accurately. First, we overview recent work in automated active-space selection, which has enabled increasingly large-scale applications of multireference methods to modeling vertical excitations and reactivity. Second, we highlight the increasingly efficient methods for recovering correlation energy beyond the active space, as headlined by extensions of pair-density functional theory and its role in accurate and efficient treatment of excited-state dynamics and its utilization to train machine-learned potentials. Finally, we highlight recent efforts to treat extended systems that until recently have lied beyond the traditional limits of active-space methods, giving center stage to product-form wave functions of the localized active space family of methods that allow for the computation of multiconfigurational band structures. These recent advancements point to a broader use of multireference approaches for high-impact chemical and materials science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Free and forced response of nearly periodic multi-span beams and multi-bay trusses

The influence of several effects on mode localization in free-free multispan beams is investigated. Finite-element methods are used to study localization as a function of Timoshenko beam effects, imperfection strength, coupling strength, and imperfection type. The multispan beam study is conducted with random realizations of a forty-span free-free beam. In addition, free and forced response of free-free trusses and frames is investigated. Results indicate that, for the trusses and frames considered, the dynamic behavior can be approximated by continuum modeling approaches for only the lowest few global modes. Also, for reasonable values of modal damping, localized modes play a subtle role in the overall structural response.

Lust, S. D.↗
NASA NTRS1995

Non-LTE line-blanketed model atmospheres of hot stars. 1: Hybrid complete linearization/accelerated lambda iteration method

A new munerical method for computing non-Local Thermodynamic Equilibrium (non-LTE) model stellar atmospheres is presented. The method, called the hybird complete linearization/accelerated lambda iretation (CL/ALI) method, combines advantages of both its constituents. Its rate of convergence is virtually as high as for the standard CL method, while the computer time per iteration is almost as low as for the standard ALI method. The method is formulated as the standard complete lineariation, the only difference being that the radiation intensity at selected frequency points is not explicity linearized; instead, it is treated by means of the ALI approach. The scheme offers a wide spectrum of options, ranging from the full CL to the full ALI method. We deonstrate that the method works optimally if the majority of frequency points are treated in the ALI mode, while the radiation intensity at a few (typically two to 30) frequency points is explicity linearized. We show how this method can be applied to calculate metal line-blanketed non-LTE model atmospheres, by using the idea of 'superlevels' and 'superlines' introduced originally by Anderson (1989). We calculate several illustrative models taking into accont several tens of thosands of lines of Fe III to Fe IV and show that the hybrid CL/ALI method provides a robust method for calculating non-LTE line-blanketed model atmospheres for a wide range of stellar parameters. The results for individual stellar types will be presented in subsequent papers in this series.

Hubeny, I.↗
NASA NTRS2017

Accuracy/Computation Performance of a New Trilateration Scheme for GPS-Style Localization

We recently introduced a new geometric trilateration (GT) method for GPS-style positioning. Preliminary singlepoint analysis using simplistic error assumptions indicates that the new scheme delivers almost indistinguishable localization accuracy as the traditional Newton-Raphson (NR) approach. Also, the same computation procedure can be used to perform high-accuracy relative positioning between a reference vehicle and an arbitrary number of target vehicles. This scheme has the potential to enable a) new mission concepts in collaborative science, b) in-situ navigation services for human Mars missions, and c) lower cost and faster acquisition of GPS signals for consumer-grade GPS products. The new GT scheme differs from the NR scheme as follows: 1. The new scheme is derived from Pythagoras Theorem, whereas the NR method is based on the principle of linear regression. 2. The NR method uses the absolute locations (xi, yi, zi)’s of the GPS satellites as input to each step of the localization computation. The GT method uses the Directional Cosines Ui’s from Earth’s center to the GPS satellite Si. 3. Both the NR method and the GT method iterate to converge to a localized solution. In each iteration step, multiple matrix operations are performed. The NR method constructs a different matrix in each iterative step, thus requires performing a new set of matrix operations in each step. The GT scheme uses the same matrix in each iteration, thus requiring computing the matrix operations only once for all subsequent iterations. In this paper, we perform an in-depth comparison between the GT scheme and the NR method in terms of a) GPS localization accuracy in the GPS operation environment, b) its sensitivity with respect to systematic errors and random errors, and c) computation load required to converge to a localization solution.

Lee, Charles↗
DOE OSTI2022

Interpolating between small- and large-$\mathscr{g}$ expansions using Bayesian model mixing

Bayesian model mixing (BMM) is a statistical technique that can be used to combine models that are predictive in different input domains into a composite distribution that has improved predictive power over the entire input space. We explore the application of BMM to the mixing of two expansions of a function of a coupling constant $\mathscr{g}$ that are valid at small and large values of $\mathscr{g}$ respectively. This type of problem is quite common in nuclear physics, where physical properties are straightforwardly calculable in strong and weak interaction limits or at low and high densities or momentum transfers, but difficult to calculate in between. Interpolation between these limits is often accomplished by a suitable interpolating function, e.g., Padé approximants, but it is then unclear how to quantify the uncertainty of the interpolant. We address this problem in the simple context of the partition function of zero-dimensional Φ 4 theory, for which the (asymptotic) expansion at small $\mathscr{g}$ and the (convergent) expansion at large $\mathscr{g}$ are both known. We consider three mixing methods: linear mixture BMM, localized bivariate BMM, and localized multivariate BMM with Gaussian processes. Here, we find that employing a Gaussian process in the intermediate region between the two predictive models leads to the best results of the three methods. The methods and validation strategies we present here should be generalizable to other nuclear physics settings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Nonequilibrium statistical thermodynamics of multicomponent interfaces

Nonequilibrium interfacial thermodynamics has important implications for crucial biological, physical, and industrial-scale transport processes. Here, we discuss a theory of local equilibrium for multiphase multicomponent interfaces that builds upon the “sharp” interface concept first introduced by Gibbs, allowing for a description of nonequilibrium interfacial processes such as those arising in evaporation, condensation, adsorption, etc. By requiring that the thermodynamics be insensitive to the precise location of the dividing surface, one can identify conditions for local equilibrium and develop methods for measuring the values of intensive variables at the interface. We then use extensive, high-precision nonequilibrium molecular dynamics (NEMD) simulations to verify the theory and establish the validity of the local equilibrium hypothesis. In particular, we demonstrate that equilibrium equations of state are also valid out of equilibrium, and can be used to determine interfacial temperature and chemical potential(s) that are consistent with nonequilibrium generalizations of the Clapeyron and Gibbs adsorption equations. We also show, for example, that, far from equilibrium, temperature or chemical potential differences need not be uniform across an interface and may instead exhibit pronounced discontinuities. However, even in these circumstances, we demonstrate that the local equilibrium hypothesis and its implications remain valid. These results provide a thermodynamic foundation and computational tools for studying or revisiting a wide variety of interfacial transport phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Machine-learning accelerated geometry optimization in molecular simulation

Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of thermodynamic and kinetic properties of molecular and crystal structures. This process is slow at the quantum level of theory because it involves an iterative calculation of forces using quantum chemical codes such as density functional theory (DFT), which are computationally expensive and which limit the speed of the optimization algorithms. It would be highly advantageous to accelerate this process because then one could do either the same amount of work in less time or more work in the same time. Here, we provide a neural network (NN) ensemble based active learning method to accelerate the local geometry optimization for multiple configurations simultaneously. We illustrate the acceleration on several case studies including bare metal surfaces, surfaces with adsorbates, and nudged elastic band for two reactions. In all cases, the accelerated method requires fewer DFT calculations than the standard method. In addition, we provide an Atomic Simulation Environment (ASE)-optimizer Python package to make the usage of the NN ensemble active learning for geometry optimization easier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Perturbative instability of nonergodic phases in non-Abelian quantum chains

An important challenge in the field of many-body quantum dynamics is to identify nonergodic states of matter beyond many-body localization (MBL). Strongly disordered spin chains with non-Abelian symmetry and chains of non-Abelian anyons are natural candidates, as they are incompatible with standard MBL. In such chains, real space renormalization group methods predict a partially localized, nonergodic regime known as a quantum critical glass (a critical variant of MBL). Here, this regime features a treelike hierarchy of integrals of motion and symmetric eigenstates with entanglement entropy that scales as a logarithmically enhanced area law. We argue that such tentative nonergodic states are perturbatively unstable using an analytic computation of the scaling of off-diagonal matrix elements and accessible level spacing of local perturbations. Our results indicate that strongly disordered chains with non-Abelian symmetry display either spontaneous symmetry breaking or ergodic thermal behavior at long times. We identify the relevant length and timescales for thermalization: Even if such chains eventually thermalize, they can exhibit nonergodic dynamics up to parametrically long timescales with a nonanalytic dependence on disorder strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Estimating National-Scale Wind Potential Using Spatially Explicit Turbine Layout Optimization

National renewable energy potential assessments play a broad and critical role in analysis of the clean energy transition by providing foundational estimates of developable clean resources. Common to all past wind potential assessments is an assumption that wraps the complexity of wind plant layout (arrangement of turbines) into a single metric known as capacity density, or rated power capacity per unit of land area. Quite often, a singular capacity density or rotor-diameter driven capacity density is used in wind potential assessments across broad geographies despite the complexities of local drivers. Here, we present a new wind technical potential assessment for the United States, leveraging a spatial optimization approach in lieu of the traditional uniform capacity density. The optimization approach is a spatially explicit method for determining the potential locations of individual wind turbines-taking into account the turbine configuration, plant economics and losses, wind resource, and siting considerations. Our approach accounts for the interactions between wind technology design, wind plant layout, and the vast array of regulatory, land use and infrastructure conflicts with wind development. Our results highlight the potential ability of larger turbines to enable increased wind capacity, up to a point, and increased generation when siting turbines in and around spatial constraints; moreover, they demonstrate and capture the LCOE benefit of relatively lower capacity densities and reduced wake losses when land is relatively abundant. These insights provide foundational knowledge for the wind sector as it develops and pursues future turbine models and as wind energy markets expand in zero-carbon futures. Further, when applied in capacity expansion models, supply curves developed by these methods can provide detailed local insights about where wind turbines might be deployed in and among known siting constraints for those regions where wind energy is determined to be economic, providing critical nuance to local decision-makers and stakeholders.

17 WIND ENERGY↗
NASA NTRS1972

Simplified method for measuring mean opacities and effective absorption coefficients.

Use of wide bandwidths and a number of path lengths to obtain mean opacities and effective absorption coefficients. This method is applicable if the temperatures and pressures at which these qualities are desired can be duplicated experimentally. Additional restrictions are that the gas in the experiments must be essentially isothermal, homogeneous, nonscattering, and in local thermodynamic equilibrium. The method is most advantageous in shock tube experiments and experiments utilizing a pulsed arc of cylindrical symmetry viewed axially.

Patch, R. W.↗
DOE OSTI2024

Local convergence analysis of an inexact trust-region method for nonsmooth optimization

In Baraldi, we introduced an inexact trust-region algorithm for minimizing the sum of a smooth nonconvex function and a nonsmooth convex function in Hilbert space—a class of problems that is ubiquitous in data science, learning, optimal control, and inverse problems. Furthermore, this algorithm has demonstrated excellent performance and scalability with problem size. In this paper, we enrich the convergence analysis for this algorithm, proving strong convergence of the iterates with guaranteed rates. In particular, we demonstrate that the trust-region algorithm recovers superlinear, even quadratic, convergence rates when using a second-order Taylor approximation of the smooth objective function term.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Capacity Design Method for Integrated Convective/Radiant Terminals to Guarantee Overall and Local Environment

To achieve energy efficiency in the operation of heating devices and ensure thermal comfort in indoor environments, the integrated convective/radiant terminals have become an important development direction for heating systems. This study selected a 14 m 2 bedroom hot summer and cold winter region in China as a case study. Computational Fluid Dynamics (CFD) methodology was used to investigate the design of integrated convective/radiant terminals to ensure thermal comfort for both the entire room and partial space. The results indicate that focusing on partial space during the steady-state stage can achieve energy savings of 31.1% compared to guaranteeing the entire room. Additionally, during the start-up stage, there is a significant reduction of convective unit capacity by 17.6% when the start-up time is 15 minutes. These findings provide data support for the design and engineering applications of products of integrated convective/radiant terminals. Besides, the excess convection ratios for the entire room and partial space are specified as 0.69 to 0.80 and 0.73 to 0.83, respectively.

Chi, Junjie↗
DOE OSTI2025

Local structure of zinc–indium–tin oxide films via grazing-incidence x-ray pair-distribution functions and theoretical methods

A detailed experimental and theoretical study on the local (r ≤ 4.5 Å) atomic structure of amorphous and crystalline zinc–indium–tin oxide (ZITO) thin films using grazing-incidence x-ray Pair-Distribution Functions (PDFs), ab initio Molecular Dynamics (MD), and Empirical Potential Structure Refinement (EPSR) Monte Carlo simulations is presented. High-energy synchrotron x rays, a two-dimensional detector, and different incident angles were used to probe the depth uniformity of five (ZnO) 0.15 (In 2 O 3 ) 0.70 (SnO 2 ) 0.15 films that were deposited via pulsed-laser deposition at growth temperatures (T G ) ranging from 25 to 300 °C. Films deposited at T G ≤ 150 °C were amorphous. The partially crystalline (T G = 200 °C) and fully crystalline (T G = 300 °C) films were highly textured. Both crystalline and amorphous structures were investigated using ab initio MD and EPSR Monte Carlo simulations. The density of the amorphous films determined from the experimental data agreed with MD calculations. Coordination numbers, bond lengths, and distortion for metal–oxygen and for both the edge- and corner-shared In–metal shells up to 4.5 Å obtained from PDF analysis closely agreed with MD and EPSR simulations. There is a pronounced decrease in the edge- and corner-shared In–Zn distances arising from the shorter Zn–O bond length, Zn–O tetrahedral coordination, and In–O–Zn angle in amorphous ZITO compared to its crystalline counterpart. A maximum in electrical mobility was observed for the amorphous film just before crystallization occurred. While the peak is broad, consistent with nearly unchanged overall cation–oxygen coordination in the amorphous films, ESPR results indicate that the tetrahedral coordination follows the conductivity trend.

Grazing Incidence X-ray↗
NASA NTRS2004

Local wall heat flux/temperature meter for convective flow and method of utilizing same

According to one embodiment of the invention, a method includes providing a conduit having a fluid flowing therethrough, disposing a plurality of temperature measurement devices inside a wall of the conduit, positioning at least some of the temperature measurement devices proximate an inside surface of the wall of the conduit, positioning at least some of the temperature measurement devices at different radial positions at the same circumferential location within the wall, measuring a plurality of temperatures of the wall with respective ones of the temperature measurement devices to obtain a three-dimensional temperature topology of the wall, determining the temperature dependent thermal conductivity of the conduit, and determining a multi-dimensional thermal characteristic of the inside surface of the wall of the conduit based on extrapolation of the three-dimensional temperature topology and the temperature dependent thermal conductivities.

Boyd, Ronald D.↗
DOE OSTI2020

Local Truncation Error-Informed Code Verification

The method of manufactured solutions (MMS) has become increasingly popular in conducting code verification studies on predictive codes, such as nuclear power system codes and computational fluid dynamic codes. The reason for the popularity of this approach is that it can be used when an analytical solution is not available. Using MMS, code developers are able to verify that their code is free of coding errors that impact the observed order of accuracy. While MMS is still an excellent tool for code verification, it does not identify coding errors that are of the same order as the numerical method. This paper presents a method that combines MMS with modified equation analysis (MEA), which calculates the local truncation error (LTE) to identify coding error up to and including the order of the numerical method. This method is referred to as modified equation analysis methd of manufactured solutions (MEAMMS). MEAMMS is then applied to a custom-built code, which solves the shallow water equations, to test the performance of the code verification method. MEAMMS is able to detect all coding errors that impact the implementation of the numerical scheme. To show how MEAMMS is different than MMS, they are both applied to the same first-order numerical method test problem with a first-order coding error. When there are first-order coding errors, only MEAMMS is able to identify them. Finally, this shows that MEAMMS is able to identify a larger set of coding errors while still being able to identify the coding errors MMS is able to identify.

42 ENGINEERING↗