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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 379 records · Page 21

Using data with models - Ill-posed problems

An attempt is made to show that the combination of data with models leads to a sequence of conventionally ill-posed problems which can be treated in a systematic and practical way by control-theory techniques. The illustrative approach is to exploit the very great mathematical simplifications which result when the methods of finite dimensional vector spaces are used, thus reducing a lot of difficult mathematics to classical least squares. The immediate motivation for this study comes from ocean acoustic tomography.

Wunsch, C.↗

Maximum likelihood identification for large space structures

This paper examines the use of on-orbit identification based on Maximum Likelihood Estimation (MLE) to provide these high-order, high-accuracy control design models for large space structures (LSS's). First, it outlines a general MLE identification algorithm, together with a covariance-analysis procedure to assess algorithm performance in terms of systematic and stochastic errors. Next, it examines various simplifications appropriate for the LSS identification application. Simplified analytical performance results are presented, as are numerical results to support these analyses. Finally, a graphical interpretation of these results is given.

Barrett, Michael F.↗

Independent pixel and Monte Carlo estimates of stratocumulus albedo

Monte Carlo radiative transfer methods are employed here to estimate the plane-parallel albedo bias for marine stratocumulus clouds. This is the bias in estimates of the mesoscale-average albedo, which arises from the assumption that cloud liquid water is uniformly distributed. The authors compare such estimates with those based on a more realistic distribution generated from a fractal model of marine stratocumulus clouds belonging to the class of 'bounded cascade' models. In this model the cloud top and base are fixed, so that all variations in cloud shape are ignored. The model generates random variations in liquid water along a single horizontal direction, forming fractal cloud streets while conserving the total liquid water in the cloud field. The model reproduces the mean, variance, and skewness of the vertically integrated cloud liquid water, as well as its observed wavenumber spectrum, which is approximately a power law. The Monte Carlo method keeps track of the three-dimensional paths solar photons take through the cloud field, using a vectorized implementation of a direct technique. The simplifications in the cloud field studied here allow the computations to be accelerated. The Monte Carlo results are compared to those of the independent pixel approximation, which neglects net horizontal photon transport. Differences between the Monte Carlo and independent pixel estimates of the mesoscale-average albedo are on the order of 1% for conservative scattering, while the plane-parallel bias itself is an order of magnitude larger. As cloud absorption increases, the independent pixel approximation agrees even more closely with the Monte Carlo estimates. This result holds for a wide range of sun angles and aspect ratios. Thus, horizontal photon transport can be safely neglected in estimates of the area-average flux for such cloud models. This result relies on the rapid falloff of the wavenumber spectrum of stratocumulus, which ensures that the smaller-scale variability, where the radiative transfer is more three-dimensional, contributes less to the plane-parallel albedo bias than the larger scales, which are more variable. The lack of significant three-dimensional effects also relies on the assumption of a relatively simple geometry. Even with these assumptions, the independent pixel approximation is accurate only for fluxes averaged over large horizontal areas, many photon mean free paths in diameter, and not for local radiance values, which depend strongly on the interaction between neighboring cloud elements.

Cahalan, Robert F.↗

Model Assessment Wizard (MAW)

SAND2026-18710O The Model Assessment Wizard (MAW) is a tool for evaluating ontologies and provides users with a comprehensive workbench for analysis. MAW features sub-modules for visualization, alignment, Shapes Constraint Language (SHACL) and Web Ontology Language (OWL) constraints, and simplification. Users can upload data, identify missing information, visualize ontologies, and update constraints. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Murdock, Jaimie [Sandia National Lab. (SNL-CA), Li↗

The G2(B3LYP/MP2/CC) Approach: A Modification of the G2(MP2) Approach and a Comparison with B3LYP Results

The quadratic configuration interaction calculation in the G2(MP2) approach is replaced by a coupled-cluster singles and doubles calculation including a perturbational estimate of the triples excitations. In addition, the SCF and MP2 geometry optimizations and SCF frequency calculation in the G2(MP2) approach are replaced by a B3LYP geometry optimization and frequency calculation in the proposed G2(B3LYP/MP2/CC) approach. This simplification does not affect the average absolute deviation from experiment, but decreases the maximum error compared with the G2(MP2) approach. The G2(B3LYP/MP2/CC) results are compared with those obtained using the B3LYP approach, and the G2(B3LYP/MP2/CC) model is found to be more reliable, even if the B3LYP calculations are performed using a large basis set.

Bauschlicher, Charles W., Jr.↗

A parallel particle-in-cell model for the massively parallel processor

The availability of the nearest-neighbor communication-incorporating Massively Parallel Processor has prompted the development of a two-dimensional, particle-in-cell algorithm which loads particles in a cell randomly onto a row of processors, filling only half of them with particles. Due to the simplification of communications among processors achieved in a row by the vacant processors and the random-particle sequence, the algorithm efficiently sorts particles and performs gather/scatter procedures for collecting charge density according to their cells. The algorithm calculates electric fields at the cells by FFT.

Lin, C. S.↗

Modeling of shallow and inefficient convection in the outer layers of the Sun using realistic physics

In an attempt to understand the properties of convective energy transport in the solar convective zone, a numerical model has been constructed for turbulent flows in a compressible, radiation-coupled, nonmagnetic, gravitationally stratified medium using a realistic equation of state and realistic opacities. The time-dependent, three-dimensional hydrodynamic equations are solved with minimal simplifications. The statistical information obtained from the present simulation provides an improved undserstanding of solar photospheric convection. The characteristics of solar convection in shallow regions is parameterized and compared with the results of Chan & Sofia's (1989) simulations of deep and efficient convection. We assess the importance of the zones of partial ionization in the simulation and confirm that the radiative energy transfer is negliglble throughout the region except in the uppermost scale heights of the convection zone, a region of very high superadiabaticity. When the effects of partial ionization are included, the dynamics of flows are altered significantly. However, we confirm the Chan & Sofia result that kinetic energy flux is nonnegligible and can have a negative value in the convection zone.

Kim, Yong-Cheol↗

Velocity autocorrelation functions in model liquid metals

Starting from interatomic potentials and static radial distribution functions, a self-consistent iteration scheme has been used to calculate velocity autocorrelation functions in liquid metals. The interatomic forces are treated directly. The calculation bypasses the details of the many-body dynamics and it is not necessary to introduce any additional parameters. Several simplifications may be used without introducing appreciable deviations. The results are in good agreement with computer experiments on liquid sodium at 383 K, suggesting that the velocity autocorrelation function may be a simpler quantity than previously supposed.

Tsang, T.↗

Linear response of molecular polaritons

In this article, we show that the collective light–matter strong coupling regime where N molecular emitters couple to the photon mode of an optical cavity can be mapped to a quantum impurity model where the photon is the impurity that is coupled to a bath of anharmonic transitions. In the thermodynamic limit where N ≫ 1, we argue that the bath can be replaced with an effective harmonic bath, leading to a dramatic simplification of the problem into one of the coupled harmonic oscillators. We derive simple analytical expressions for linear optical spectra (transmission, reflection, and absorption) where the only molecular input required is the molecular linear susceptibility. This formalism is applied to a series of illustrative examples, showing the role of temperature, disorder, vibronic coupling, and optical saturation of the molecular ensemble, explaining that it is useful even when describing an important class of nonlinear optical experiments. For completeness, we provide Appendixes A–C that include a self-contained derivation of the relevant spectroscopic observables for arbitrary anharmonic systems (for both large and small N) within the rotating-wave approximation. While some of the presented results herein have already been reported in the literature, we provide a unified presentation of the results as well as new interpretations that connect powerful concepts in open quantum systems and linear response theory with molecular polaritonics.

Chemistry↗

The representation of manipulable solid objects in a relational database

This project is concerned with the interface between database management and solid geometric modeling. The desirability of integrating computer-aided design, manufacture, testing, and management into a coherent system is by now well recognized. One proposed configuration for such a system uses a relational database management system as the central focus; the various other functions are linked through their use of a common data repesentation in the data manager, rather than communicating pairwise to integrate a geometric modeling capability with a generic relational data managemet system in such a way that well-formed questions can be posed and answered about the performance of the system as a whole. One necessary feature of any such system is simplification for purposes of anaysis; this and system performance considerations meant that a paramount goal therefore was that of unity and simplicity of the data structures used.

Bahler, D.↗

Control and Simulation of Space-Station Vibrations

Adaptive control system reduces effects of model uncertainties. Report outlines method for finite-element dynamic analysis of space station. Purpose is to determine periods and modes of oscillation of structure and to analyze effect of proposed adaptive control system to damp out unwanted vibrations. With simplifications proposed, finite-element simulations performed during dynamic event, like docking of Space Shuttle, and used to control vibration-damping actuators.

Ih, Che-Hang Charles↗

Direct simulation of reentry flows with ionization

The Direct Simulation Monte Carlo (DSMC) method is applied in this paper to the study of rarefied hypersonic reentry flows. The assumptions and simplifications involved with the treatment of ionization, free electrons and the electric field are investigated. A new method is presented for the calculation of the electric field and handling of charged particles with DSMC. In addition, a two-step model for electron impact ionization is implemented. The flowfield representing a 10 km/sec shock at an altitude of 65 km is calculated. The effects of the new modeling techniques on the calculation results are presented and discussed.

Carlson, Ann B.↗

Direct Simulation of Reentry Flows with Ionization

The Direct Simulation Monte Carlo (DSMC) method is applied in this paper to the study of rarefied, hypersonic, reentry flows. The assumptions and simplifications involved with the treatment of ionization, free electrons and the electric field are investigated. A new method is presented for the calculation of the electric field and handling of charged particles with DSMC. In addition, a two-step model for electron impact ionization is implemented. The flow field representing a 10 km/sec shock at an altitude of 65 km is calculated. The effects of the new modeling techniques on the calculation results are presented and discussed.

Carlson, Ann B.↗

Circles and triangles, the NLSM and Tr(Φ 3 )

A surprising connection has recently been made between the amplitudes for Tr(Φ 3 ) theory and the non-linear sigma model (NLSM). A simple shift of kinematic variables naturally suggested by the associahedron/stringy representation of Tr(Φ 3 ) theory yields pion amplitudes at all loops. In this note we provide an elementary motivation and proof for this link going in the opposite direction, starting from the non-linear sigma model and discovering its formulation as a sum over triangulations of surfaces with simple numerator factors. This uses an ancient connection between “circles” and “triangles”, interpreting the equation y = $\sqrt{1 – x^2}$ both as parametrizing points a circle as well as generating the number of triangulations of polygons. A further simplification of the numerator factors exposes them as arising from the kinematically shifted Tr(Φ3) theory, and gives rise to novel tropical representations of NLSM amplitudes. The connection to Tr(Φ 3 ) theory defines a natural notion of “surface-soft limit” intrinsic to curves on surfaces. Remarkably, with this definition, the soft limit of pion amplitudes vanishes directly at the level of the integrand, via obvious pairwise cancellations. We also give simple, explicit expressions for the multi-soft factors for tree and loop-level integrands in the limit as any number of pions are taken “surface-soft”.

Scattering Amplitudes↗

Excited-State Densities from Time-Dependent Density Functional Response Theory

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting densities in real space obtained with different exchange-correlation functional approximations or how nonadiabatic approximations developed for energies of states of double-excitation character perform for their densities. Here we derive an expression directly in real space for the excited-state density, which includes the case of nonadiabatic kernels and consequently is able, for the first time, to yield densities of states of double-excitation character. Under some well-defined simplifications, we compare the performance of the local-density approximation and exact-exchange approximation, which are in a sense at the opposite extremes of the fundamental functional approximations, on local and charge-transfer excitations in one-dimensional model systems and show that the dressed Time-Dependent Density Functional Theory (TDDFT) approach gives good densities of double excitations.

approximation↗

High-speed compressible flow and other advection-dominated problems of fluid dynamics

Finite element methods are described for modeling high speed compressible flows with strong advection, problems important to aerodynamics. The situations are characterized by high pressure and temperature gradients, transients and the appearance of discontinuities, factors which require mesh refinement during computations. Techniques are developed for temporal and spatial discretization of a model problem. Several observations are made regarding the explicit and implicit features of the calculations, the use of the Lax-Wendroff scheme to produce a mass-matrix for obtaining accurate results for transients, methods of performing stability analyses, and simplification techniques. Examples are provided of solving the nonlinear shallow-water equations and describing compressible flows, particularly transonic flows. Domain splitting is defined for improving the calculations at each time step and in different parts of the flow regime while simultaneously advancing the calculations towards a solution.

Zienkiewicz, O. C.↗

Analysis and Test of a Proton Exchange Membrane Fuel Cell Power System for Space Power Applications

An effort is underway to develop a prototype Proton Exchange Membrane (PEM) Fuel Cell breadboard system for fuhlre space applications. This prototype will be used to develop a comprehensive design basis for a space-rated PEM fuel cell powerplant. The prototype system includes reactant pressure regulators, ejector-based reactant pumps, a 4-kW fuel cell stack and cooling system, and a passive, membranebased oxygen / water separator. A computer model is being developed concurrently to analytically predict fluid flow in the oxidant reactant system. Fuel cells have historically played an important role in human-rated spacecraft. The Gemini and Apollo spacecraft used fuel cells for vehicle electrical power. The Space Shuttle currently uses three Alkaline Fuel Cell Powerplants (AFCP) to generate all of the vehicle's 15-20kW electrical power. Engineers at the Johnson Space Center have leveraged off the development effort ongoing in the commercial arena to develop PEM fuel cel ls for terrestrial uses. The prototype design originated from efforts to develop a PEM fuel cell replacement for the current Space Shuttle AFCP' s. In order to improve on the life and an already excellent hi storical record of reliability and safety, three subsystems were focused on. These were the fuel cell stack itself, the reactant circulation devices, and reactant / product water separator. PEM fuel cell stack performance is already demonstrating the potential for greater than four times the useful life of the current Shuttle's AFCP. Reactant pumping for product water removal has historically been accomplished with mechanical pumps. Ejectors offer an effective means of reactant pumping as well as the potential for weight reduction, control simplification, and long life. Centrifugal water separation is used on the current AFCP. A passive, membrane-based water separator offers compatibility with the micro-gravity environment of space, and the potential for control simplification, elimination of moving parts in an oxygen environment, and long life. The prototype system has been assembled from components that have previously been tested and evaluated at the component level. Preliminary data obtained from tests performed with the prototype system, as well as other published data, has been used to validate the analytical component models. These components have been incorporated into an integrated oxidant fluid system model. Results obtained from both the performance tests and the analytical model are presented.

Vasquez, Arturo↗

Recent advances and challenges in optimization models for expansion planning of power systems and reliability optimization

Optimization models for expansion planning of power systems aim to determine capacities, investment timing, and location of power systems to satisfy the power demands while minimizing the total cost. The models have become complex in recent years to reflect both regulations on conventional energy sources and the increasing penetration of renewable energy sources (RES). This paper reviews the basic concepts and optimization models for expansion planning of power systems. We first explain the definition and features of generation expansion planning (GEP), transmission expansion planning (TEP), and generation and transmission expansion planning (GTEP). To address the computational challenges of large-scale expansion planning problems, we review several simplifications including temporal and spatial aggregation, and decomposition methods. This paper also addresses power system reliability defined as the probability of satisfying the load demand while withstanding failures of components. Finally, the goal of this paper is to provide a research overview, discuss trends in expansion planning of power systems, and suggest directions for future research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗