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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

On equivalence of discrete-discrete and continuum-discrete design sensitivity analysis

Developments in design sensitivity analysis (DSA) method have been made using two fundamentally different approaches as shown. In the first approach, a discretized structural finite element model is used to carry out DSA. There are three different methods in the discrete DSA approach: finite difference, semi-analytical, and analytical methods. The finite difference method is a popular one due to its simplicity, but a serious shortcoming of the method is the uncertainty in the choice of a perturbation step size of design variables. In the semi-analytical method, the derivatives of stiffness matrix is computed by finite differences, whereas in the analytical method, the derivatives are obtained analytically. For the shape design variable, computation of analytical derivative of stiffness matrix is quite costly. Because of this, the semi-analytical method is a popular choice in discrete shape DSA approach. However, recently, Barthelemy and Haftka presented that the semi-analytical method can have serious accuracy problems for shape design variables in structures modeled by beam, plate, truss, frame, and solid elements. They found that accuracy problems occur even for a simple cantilever beam. In the second approach, a continuum model of the structure is used to carry out DSA.

Choi, Kyung K.↗
NASA NTRS2016

First-Principles Modeling Of Electromagnetic Scattering By Discrete and Discretely Heterogeneous Random Media

A discrete random medium is an object in the form of a finite volume of a vacuum or a homogeneous material medium filled with quasi-randomly and quasi-uniformly distributed discrete macroscopic impurities called small particles. Such objects are ubiquitous in natural and artificial environments. They are often characterized by analyzing theoretically the results of laboratory, in situ, or remote-sensing measurements of the scattering of light and other electromagnetic radiation. Electromagnetic scattering and absorption by particles can also affect the energy budget of a discrete random medium and hence various ambient physical and chemical processes. In either case electromagnetic scattering must be modeled in terms of appropriate optical observables, i.e., quadratic or bilinear forms in the field that quantify the reading of a relevant optical instrument or the electromagnetic energy budget. It is generally believed that time-harmonic Maxwell's equations can accurately describe elastic electromagnetic scattering by macroscopic particulate media that change in time much more slowly than the incident electromagnetic field. However, direct solutions of these equations for discrete random media had been impracticable until quite recently. This has led to a widespread use of various phenomenological approaches in situations when their very applicability can be questioned. Recently, however, a new branch of physical optics has emerged wherein electromagnetic scattering by discrete and discretely heterogeneous random media is modeled directly by using analytical or numerically exact computer solutions of the Maxwell equations. Therefore, the main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell- Lorentz electromagnetics and discuss its immediate analytical and numerical consequences. Starting from the microscopic Maxwell-Lorentz equations, we trace the development of the first principles formalism enabling accurate calculations of monochromatic and quasi-monochromatic scattering by static and randomly varying multiparticle groups. We illustrate how this general framework can be coupled with state-of-the-art computer solvers of the Maxwell equations and applied to direct modeling of electromagnetic scattering by representative random multi-particle groups with arbitrary packing densities. This first-principles modeling yields general physical insights unavailable with phenomenological approaches. We discuss how the first-order-scattering approximation, the radiative transfer theory, and the theory of weak localization of electromagnetic waves can be derived as immediate corollaries of the Maxwell equations for very specific and well-defined kinds of particulate medium. These recent developments confirm the mesoscopic origin of the radiative transfer, weak localization, and effective-medium regimes and help evaluate the numerical accuracy of widely used approximate modeling methodologies.

Michael I Mishchenko↗
DOE OSTI2025

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗
DOE OSTI2021

Meshless discretization of the discrete-ordinates transport equation with integration based on Voronoi cells

The time-dependent, gray, linear radiation transport equation is discretized using the meshless local Petrov-Galerkin method with reproducing kernels. The integration is performed using a Voronoi tessellation, which creates a partition of unity that only depends on the position and extent of the kernels. The resolution of the integration automatically follows the particles and requires no manual adjustment. The discretization includes streamline-upwind Petrov-Galerkin stabilization to prevent oscillations and improve numerical conditioning. The angular quadrature is selectively refineable to increase angular resolution in chosen directions. The time discretization is done using backward Euler. The transport solve for each direction and the solve for the scattering source are both done using Krylov iterative methods. The results indicate first-order convergence in time and second-order convergence in space for linear reproducing kernels.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Radiative Transfer Modeling of a Large Pool Fire by Discrete Ordinates, Discrete Transfer, Ray Tracing, Monte Carlo and Moment Methods

Five computational methods for solution of the radiative transfer equation in an absorbing-emitting and non-scattering gray medium were compared on a 2 m JP-8 pool fire. The temperature and absorption coefficient fields were taken from a synthetic fire due to the lack of a complete set of experimental data for fires of this size. These quantities were generated by a code that has been shown to agree well with the limited quantity of relevant data in the literature. Reference solutions to the governing equation were determined using the Monte Carlo method and a ray tracing scheme with high angular resolution. Solutions using the discrete transfer method, the discrete ordinate method (DOM) with both S(sub 4) and LC(sub 11) quadratures, and moment model using the M(sub 1) closure were compared to the reference solutions in both isotropic and anisotropic regions of the computational domain. DOM LC(sub 11) is shown to be the more accurate than the commonly used S(sub 4) quadrature technique, especially in anisotropic regions of the fire domain. This represents the first study where the M(sub 1) method was applied to a combustion problem occurring in a complex three-dimensional geometry. The M(sub 1) results agree well with other solution techniques, which is encouraging for future applications to similar problems since it is computationally the least expensive solution technique. Moreover, M(sub 1) results are comparable to DOM S(sub 4).

Jensen, K. A.↗
DOE OSTI2021

Assessment of a tomography-informed polyhedral discrete element modelling approach for complex-shaped granular woody biomass in stress consolidation

The design of handling equipment for granular biomass primarily requires experiments. Discrete element models (DEM) can provide designers with detailed insight into the behaviour of granular materials. However, granular biomass comprising complex-shaped particles is difficult to model with DEM. A tomography-informed DEM approach and an exhaustive assessment of the ability of the approach to predict the bulk behaviour of milled pines using experimental data is presented. Nano-CT scan was conducted to obtain 3D particle surface geometries as the basis for particle shape approximation by a polyhedral model and a sphero-polyhedral model. These models were applied in the simulation of a compressibility test. Our parametric study showed that particle Young's modulus and restitution coefficient are the two main properties influencing the simulated bulk behaviour of the DEM particles and that the level of approximating DEM particle shape for real particles is critical for accurately replicating the bulk behaviour of milled pines. The polyhedral model demonstrated better suitability than its sphero-polyhedral counterpart for modelling pine particles. The polyhedral model calibrated in a compressibility test was then applied in the simulations of a friction test without additional parameter tuning. Interlocking was dominant in the shear of bulk pine particles. Remarkably, the polyhedral model predicted the frictional behaviour of the pine particles when compared to the experimental results. The limitations of the model, as well as possible ways for enhancement, are discussed. This work provided novel insights into the suitability of complex-shaped DEM models for granular woody biomass.

Biomass flow↗
DOE OSTI2020

Three-Dimensional Evaluation of Sand Particle Fracture Using Discrete-Element Method and Synchrotron Microcomputed Tomography Images

Recent research showed that fracture of sand particles plays a significant role in determining the plastic bulk volumetric changes of granular materials under different loading conditions. One of the major tools used to better understand the influence of particle fracture on the behavior of granular materials is discrete-element modeling (DEM). This paper employed the bonded block model (BBM) to simulate the fracture behavior of sand. Each sand particle is modeled as an agglomerate of rigid blocks bonded at their contacts using the linear-parallel contact model, which can transmit both moment and force. DEM simulated particles closely matched the actual three-dimensional (3D) shape of sand particles acquired using high-resolution 3D synchrotron microcomputed tomography (SMT). Results from unconfined one-dimensional (1D) compression of a single synthetic silica cube were used to calibrate the model parameters. Particle fracture was investigated for specimens composed of three sand particles that were loaded under confined 1D compression. Breakage energy measured from DEM models matched well with that measured experimentally. The paper studied the effects of contact loading condition and particle interaction on the fracture mode of particles using BBM that can closely capture the 3D shape of real sand particles.

58 GEOSCIENCES↗
DOE OSTI2021

Discrete Empirical Interpolation Method Based Dynamic Load Model Reduction

Dynamic load models add significant complexity to bulk power system time-domain simulations. The complexity is due to the large number of ordinary differential equations (ODEs) introduced by the dynamic load components such as induction motors. It is challenging to derive reduced-order models (ROMs) for dynamic loads due to the nonlinear functions in their governing equations. This paper applies the discrete empirical interpolation method enhanced proper orthogonal decomposition (DEIM-POD) to approximate the full dynamic load model with the ROM that minimizes the projection error of the nonlinear functions in dynamic load ODEs onto their dominant modes. This approach only requires evaluation of nonlinear functions at selected observation points. The observation points selected by DEIM also provide information for screening critical load buses where dynamic load model parameters contribute the most to the accuracy of ROM across multiple contingencies. The proposed approach is validated on IEEE 9-bus, WECC 179-bus and 2384-bus Polish systems.

bulk power system↗
NASA NTRS2017

Modeling of Electromagnetic Scattering by Discrete and Discretely Heterogeneous Random Media by Using Numerically Exact Solutions of the Maxwell Equations

In this paper, we discuss some aspects of numerical modeling of electromagnetic scattering by discrete random medium by using numerically exact solutions of the macroscopic Maxwell equations. Typical examples of such media are clouds of interstellar dust, clouds of interplanetary dust in the Solar system, dusty atmospheres of comets, particulate planetary rings, clouds in planetary atmospheres, aerosol particles with numerous inclusions and so on. Our study is based on the results of extensive computations of different characteristics of electromagnetic scattering obtained by using the superposition T-matrix method which represents a direct computer solver of the macroscopic Maxwell equations for an arbitrary multisphere configuration. As a result, in particular, we clarify the range of applicability of the low-density theories of radiative transfer and coherent backscattering as well as of widely used effective-medium approximations.

Dlugach, Janna M.↗
DOE OSTI2020

Chirality Amplified: Long, Discrete Helicene Nanoribbons

Here we report the synthesis of two polyhelicene frameworks consisting, from end-to-end, of 18 and 24 fused benzene rings. The latter exhibits the largest electronic circular dichroism in the visible spectrum of any molecule. These shape-persistent helical nanoribbons incorporate multiple helicenes, a class of contorted polycyclic aromatic molecules consisting of ortho-annulated rings. These conjugated, chiral molecules have interesting chemical, biological, and chiroptical properties; however, there are very few helicenes with extraordinary chiroptical response over a broad range of the visible spectrum—a key criterion for applications such as chiral optoelectronics. In this report, we show that coupling the polyhelicene framework with multiple perylene-diimide subunits elicits a significant chiroptic response. Notably, the molar circular dichroism increases faster than the absorptivity of these molecules as their helical axis lengthens. Computational analysis reveals that the greatly amplified circular dichroism arises from exciton-like interactions between the perylene-diimide and the helicene moieties. As a result, we predict that even greater chiroptic enhancement will result from further axial elongation of these nanoribbons, which can be readily enabled via the iterative synthetic method presented herein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computer Science Research Needs for Parallel Discrete Event Simulation (PDES)

Historically, scientific computing efforts have demonstrated the clear need for, and effective use of, supercomputing with traditional time-stepped simulations. Nevertheless, there are several areas in the mission spaces of the U.S. Department of Energy and other agencies waiting to tap advanced computing research using a different, discrete event style of modeling, simulation, and analysis. These span a wide spectrum of applications including energy grid resilience, urban planning and policy, transportation science, building technologies, emergency response and planning, environmental impact analysis, computational epidemiology, Internet communications, cyber security, and cyber-physical systems, to name only a few. Even within traditional scientific applications, the role of discrete event modes of execution is increasing in the form of new event-based mathematical solvers such as quantized state integration methods and discrete-continuous hybrid system solvers. Co-design of advanced supercomputing hardware systems is another area that exploits discrete event simulation at its core for effective analyses. Complex systems, entity behaviors and interconnections play a significant role in all these applications, which are mapped to large-scale models with discrete event formulations. To make advancements in all the aforementioned scientific areas, many technical aspects need to be more thoroughly studied and deeply understood in parallel discrete event simulation (PDES). The unique dynamics inherent in a discrete event modeling approach, by their very nature, intersect and influence the entire stack of the computing system, including (a) the unique nature of the instruction sets exercised in PDES workloads without a predominance of high-precision floating point operations, (b) virtual time-constrained multi-threaded execution of many logical processes per processor, (c) extremely variable and difficult to predict network traffic characteristics, (d) interfaces and inter-dependencies with machine learning and artificial intelligence codes at higher software layers, and (e) highly challenging load balancing needs, especially in effectively accounting for accelerated/extremely heterogeneous computing in current and future high-performance computing systems. Efficient and accurate parallel execution of PDES workloads is also dominated by challenges in dealing with their asynchronous concurrency fundamentally present at the model level. Conservative synchronization, optimistic/speculative synchronization, and their hybrid schemes open new questions in fundamental computer science with respect to reversibility of computation and prediction (lookahead) of behaviors inherent within model codes. On the implementation front, there are relatively few scalable, general-purpose parallel discrete event simulators in the world, and even fewer have been studied on emerging hardware platforms. To enable scientific advances using PDES, the research needs in computer science must also be pursued and met in the intersection of the algorithmic and hardware-aware aspects of scalable PDES engines. This report is aimed at capturing a computer science-oriented view of this important area of research in PDES, presenting a sample of important applications with their inherent discrete event technology elements. Needs are outlined in core areas of parallel discrete event research as well as cross-cutting directions in computer science research that positively impact scientific advancements across several important application areas. A selection of priority research opportunities in advanced computing for PDES is identified to serve as reference for key research topics and their order of importance for scientific advancements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Discrete versus continuous: Enhancing battery optimization in capacity expansion models

This study compares two battery modeling approaches for capacity expansion models: discrete-duration and continuous-duration formulations. In the discrete approach, battery duration is fixed, and power capacity is optimized. In the continuous approach, both power and energy capacities are decision variables, allowing storage duration to be optimized endogenously. Although both discrete-duration and continuous-duration battery formulations are used in long-term power system planning models, the literature has provided limited direct, systematic comparisons of their implications within a common modeling framework. To address this gap, this study implements both approaches in the Regional Energy Deployment System (ReEDS TM ) capacity expansion model using two resource adequacy methods, across a range of future system conditions, and with varying battery cost projections. Results show continuous-duration and high-resolution discrete approaches produce similar capacity expansion outcomes. The continuous formulation achieves faster runtimes compared to discrete-duration runs with many discrete-duration options. However, the discrete-duration approach allows users to choose to have limited fidelity for storage duration options, which in some cases can outperform the continuous formulation. The continuous formulation has the lowest overall system costs, indicating its ability to fine-tune storage duration to better meet specific system needs. This study's findings provide a side-by-side evaluation of discrete and continuous battery modeling approaches and offer guidance for improving the representation of real-world systems, flexibility, and computational efficiency for representing energy storage in long-term power system planning models.

25 ENERGY STORAGE↗
NASA NTRS1975

Time bases, discretes, and interrupts

The effort performed to assure proper flight program handling of time bases, discretes, and interrupts was discussed. The following time bases are used as key mission events: guidance reference release, liftoff, S-1B low level sensors dry, S-1B outboard engines cutoff, S-IVB cutoff, and S-IVB de-orbit DCS command. The five discrete outputs in the discrete output register were verified for proper setting. Each discrete input is honored in the proper time frame by forcing each discrete in the following intervals: before the discrete is enabled, after the discrete has been detected, and after the discrete has been disabled. As an assurance that an interrupt is honored only in the proper time frames, each interrupt was forced during the following intervals: prior to the specified enable time, after the interrupt has been honored, after the interrupt has been disabled.

Source record↗