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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
DOE OSTI2023

Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics

Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. Here we show that existing force fields that place all non-Coulomb forces on the Drude core and none on the shell inadvertently couple the dipole to non-Coulombic forces. This introduces errors where interactions with neutral particles can erroneously induce atomic polarization, leading to spurious polarizations in the absence of an electric field, exacerbating violations of equipartition in the employed Carr–Parinello scheme. A suitable symmetrization of the interaction potential that correctly splits the force between the Drude core and shell can correct this shortcoming, improving the stability and numerical performance of Drude oscillator-based simulations. The symmetrization procedure is straightforward and only requires the rescaling of a few force field parameters.

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

A hybrid meshfree discretization to improve the numerical performance of peridynamic models

Efficient and accurate calculation of spatial integrals is of major interest in the numerical implementation of peridynamics (PD). The standard way to perform this calculation is a particle-based approach that discretizes the strong form of the PD governing equation. This approach has rapidly been adopted by the PD community since it offers some advantages. Additionally, it is computationally cheaper than other available schemes, can conveniently handle material separation, and effectively deals with nonlinear PD models. Nevertheless, PD models are still computationally very expensive compared with those based on the classical continuum mechanics theory, particularly for large-scale problems in three dimensions. This results from the nonlocal nature of the PD theory which leads to interactions of each node of a discretized body with multiple surrounding nodes. Here, we propose a new approach to significantly boost the numerical efficiency of PD models. We propose a discretization scheme that employs a simple collocation procedure and is truly meshfree; i.e., it does not depend on any background integration cells. In contrast to the standard scheme, the proposed scheme requires a much smaller set of neighboring nodes (keeping the same physical length scale) to achieve a specific accuracy and is thus computationally more efficient. Our new scheme is applicable to the case of linear PD models and within neighborhoods where the solution can be approximated by smooth basis functions. Therefore, to fully exploit the advantages of both the standard and the proposed schemes, a hybrid discretization is presented that combines both approaches within an adaptive framework. The high performance of the developed framework is illustrated by several numerical examples, including brittle fracture and corrosion problems in two and three dimensions.

42 ENGINEERING↗
NASA NTRS1986

On the numerical performance of three-dimensional thick shell elements using a hybrid/mixed formulation

Three-dimensional thick shell elements with 8, 16, and 18 nodes are formulated by using the hybrid/mixed method. In bending applications, these elements are free from locking effect and give improved stress predictions. Finite element equations are derived from the Hellinger-Reissner variational principle in which both the displacement and stress fields are approximated by independent interpolation functions. For the assumption of stress parameters, three guidelines are followed: (1) suppression of kinematic deformation modes, (2) invariant element property, and (3) the constraint index exhibited by the element, when applied to constrained-media problems, must be greater than or equal to one. Numerical results are presented to show the element's behavior characteristics regarding sensitivity to locking, distortion effect (patch tests), mesh convergence and the accuracy of stress evaluation.

Graf, W.↗
DOE OSTI2026

Performing Numerical Analysis of Cybersecurity Options Using Dynamic Risk Analysis Tool EMRALD

Cyberattacks can have many different attack paths, durations, and goals. There are also many different mitigation options involving hardware, software, and/or humans. Considering a cyber threat should involve defense-in-depth methods and a quantitative or numerical evaluation of overall effectiveness against dynamic, time-dependent attacks to make cost and risk-informed decisions. Typical cyberattack modeling methods only provide a qualitative evaluation. The main areas of cybersecurity are confidentiality, integrity, and availability. For companies with cyber-physical systems such as advanced nuclear reactors, cyber-related safety is a requirement set by North American Electric Reliability and the U.S. Nuclear Regulatory Commission. They are also concerned about availability or reliability as a business case. As cyber threats are evolving to a business-for-hire structure, more attacks may focus on disrupting business success and reliability, causing financial and economic stability risk. Companies want to know business reliability and recovery from those threats, and that requires modeling physical behavior of the targets. Dynamic-state-based and Markov-based modeling provides a method for better cyber scenario modeling with different tools having issues such as state-base explosion. Dynamic modeling enables time and conditional features not found in other numerical evaluation methods. EMRALD (Event Modeling Risk Assessment using Lined Diagrams) is a dynamic risk analysis modeling and simulation tool and has features that reduce modeling issues. It has been used to model different time-dependent events including plant behavior and operator procedures. As a general modeling tool, EMRALD can also be used to model cyberattack scenarios with varying mitigation options and quantify effectiveness, producing numerical data for risk-informed decisions. This paper uses EMRALD to demonstrate that dynamic numerical risk analysis can be used for cyber threat modeling to provide insights for design decision-making and optimize defense strategies. Keywords: cyber modeling; cyber-physical systems; numerical cyber modeling

97 - MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Numerical performance estimates for a generic hypersonic forebody

The computation of a hypersonic flow past the forebody of a hypersonic vehicle is analyzed for two sets of flow conditions: the first represents flow conditions of an experimental test of the model in the Calspan 96-inch shock tunnel, and the second set is chosen to represent actual flight conditions. Solutions are derived for sharp- and blunt-nose versions of the geometry in order to understand the effects of the entropy layer on the forebody pressure and heat transfer rates. Some sensitivity of predicted heating rates to grid refinement is observed, but it is found to be small compared to the effects of bluntness. Real-gas effects are studied for the blunt-nose version at flight-like conditions, and these effects are found to have a significant effect on inlet-face performance measures such as mass capture and kinetic energy efficiency.

Lawrence, Scott L.↗
NASA NTRS2001

Comparison of Analytical and Numerical Performance Predictions for a Regenerative Heat Exchanger in the International Space Station Node 3 Internal Active Thermal Control System

The complexity of International Space Station (ISS) systems modeling often necessitates the concurrence of various dissimilar, parallel analysis techniques to validate modeling. This was the case with a feasibility and performance study of the ISS Node 3 Regenerative Heat Exchanger (RHX). A thermo-hydraulic network model was created and analyzed in SINDA/FLUINT. A less complex, closed form solution of the system dynamics was created using Excel. The purpose of this paper is to provide a brief description of the modeling processes utilized, the results and benefits of each to the ISS Node 3 RHX study.

Wise, Stephen A.↗
NASA NTRS2002

Comparison of Analytical and Numerical Performance Predictions for an International Space Station Node 3 Internal Active Thermal Control System Regenerative Heat Exchanger

The complexity of International Space Station (ISS) systems modeling often necessitates the concurrence of various dissimilar, parallel analysis techniques to validate modeling. This was the case with a feasibility and performance study of the ISS Node 3 Regenerative Heat Exchanger (RHX). A thermo-hydraulic network model was created and analyzed in SINDA/FLUINT. A less complex, closed form solution of the systems dynamics was created using an Excel Spreadsheet. The purpose of this paper is to provide a brief description of the modeling processes utilized, the results and benefits of each to the ISS Node 3 RHX study.

Wise, Stephen A.↗
DOE OSTI2022

Providing performance portable numerics for Intel GPUs

Summary With discrete Intel GPUs entering the high‐performance computing landscape, there is an urgent need for production‐ready software stacks for these platforms. In this article, we report how we enable the Ginkgo math library to execute on Intel GPUs by developing a kernel backed based on the DPC++ programming environment. We discuss conceptual differences between the CUDA and DPC++ programming models and describe workflows for simplified code conversion. We evaluate the performance of basic and advanced sparse linear algebra routines available in Ginkgo's DPC++ backend in the hardware‐specific performance bounds and compare against routines providing the same functionality that ship with Intel's oneMKL vendor library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Role of interaction between hydraulic and natural fractures on production

One of the main purposes of hydraulic fracturing in unconventional resources such as shale is to improve the connectivity between existing natural fractures and the production well. Since the inherent permeability of shale is extremely low, this newly formed fracture connectivity provides faster paths for the hydrocarbon stored in preexisting natural fractures. In this study, we performed numerical simulations of the free gas production at large scale fractured reservoir with different pre-existing natural fracture network intensities and with variable hydraulic fracture sizes and staging. We explored production characteristics as a function of the properties of both, natural fractures (intensity) and hydraulic fractures (size and staging). Our hypothesis is that once maximum fracture connectivity is achieved, additional stimulation does not increase production significantly. In this numerical study we use an advanced modeling tool to study fractures connectivity, Discrete Fracture Network (DFN) approach, which can represent fracture networks similar to those observed on individual reservoir sites. In our model the horizontal production well and vertical hydraulic fractures were deterministically defined and surrounded by stochastically generated natural fracture networks. The performed numerical experiments show how fracture connectivity depends on hydraulic fracture settings in fractured reservoir with different preexisting fracture densities. We numerically showed that cumulative free gas production is not affected significantly by hydraulic fractures size (25 m–150 m) or spacing (15 m–45 m) for dense natural fracture networks. However, the hydraulic fracture size is important in reservoirs with sparse natural fractures, although spacing (number of stages) does not play a significant role.

58 GEOSCIENCES↗
DOE OSTI2024

High-dimensional maximum-entropy phase space tomography using normalizing flows

Particle accelerators generate charged-particle beams with tailored distributions in six-dimensional position-momentum space (phase space). Knowledge of the phase space distribution enables model-based beam optimization and control. In the absence of direct measurements, the distribution must be tomographically reconstructed from its projections. In this paper, we highlight that such problems can be severely underdetermined and that entropy maximization is the most conservative solution strategy. We leverage —invertible generative models—to extend maximum-entropy tomography to six-dimensional phase space and perform numerical experiments to validate the model's performance. Our numerical experiments demonstrate consistency with exact two-dimensional maximum-entropy solutions and the ability to fit complicated six-dimensional distributions to large measurement sets in reasonable time. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
NASA NTRS1988

A numerical study of ENO and TVD schemes for shock capturing

The numerical performance of a second-order upwind-based total variation diminishing (TVD) scheme and that of a uniform second-order essentially non-oscillatory (ENO) scheme for shock capturing are compared. The TVD scheme used is a modified version of Liou, using the flux-difference splitting (FDS) of Roe and his superbee function as the limiter. The construction of the basic ENO scheme is based on Harten, Engquist, Osher, and Chakravarthy, and the 2-D extensions are obtained by using a Strang-type of fractional-step time-splitting method. Numerical results presented include both steady and unsteady, 1-D and 2-D calculations. All the chosen test problems have exact solutions so that numerical performance can be measured by comparing the computer results to them. For 1-D calculations, the standard shock-tube problems of Sod and Lax are chosen. A very strong shock-tube problem, with the initial density ratio of 400 to 1 and pressure ratio of 500 to 1, is also used to study the behavior of the two schemes. For 2-D calculations, the shock wave reflection problems are adopted for testing. The cases presented in this report include flows with Mach numbers of 2.9, 5.0, and 10.0.

Chang, Shih-Hung↗
NASA NTRS1995

Robust integration schemes for generalized viscoplasticity with internal-state variables. Part 1: Theoretical developments and applications

This two-part report is concerned with the development of a general framework for the implicit time-stepping integrators for the flow and evolution equations in generalized viscoplastic models. The primary goal is to present a complete theoretical formulation, and to address in detail the algorithmic and numerical analysis aspects involved in its finite element implementation, as well as to critically assess the numerical performance of the developed schemes in a comprehensive set of test cases. On the theoretical side, the general framework is developed on the basis of the unconditionally-stable, backward-Euler difference scheme as a starting point. Its mathematical structure is of sufficient generality to allow a unified treatment of different classes of viscoplastic models with internal variables. In particular, two specific models of this type, which are representative of the present start-of-art in metal viscoplasticity, are considered in applications reported here; i.e., fully associative (GVIPS) and non-associative (NAV) models. The matrix forms developed for both these models are directly applicable for both initially isotropic and anisotropic materials, in general (three-dimensional) situations as well as subspace applications (i.e., plane stress/strain, axisymmetric, generalized plane stress in shells). On the computational side, issues related to efficiency and robustness are emphasized in developing the (local) interative algorithm. In particular, closed-form expressions for residual vectors and (consistent) material tangent stiffness arrays are given explicitly for both GVIPS and NAV models, with their maximum sizes 'optimized' to depend only on the number of independent stress components (but independent of the number of viscoplastic internal state parameters). Significant robustness of the local iterative solution is provided by complementing the basic Newton-Raphson scheme with a line-search strategy for convergence. In the present first part of the report, we focus on the theoretical developments, and discussions of the results of numerical-performance studies using the integration schemes for GVIPS and NAV models.

Saleeb, Atef F.↗
DOE OSTI2020

Collaborative Research: The Evolution of Magnetic Skeletons During 3D Reconnection. Final report

We investigated how the plasmoid instability affects the evolution of topological features of a magnetic field and the process of magnetic reconnection with three sub-projects. (i) We extensively studied the criterion for plasmoid-mediated current sheet disruption and the onset of fast reconnection. Scaling relations with respect to plasma parameters have been established, using both direct numerical simulations and analytic theories, for the disruption time, the current sheet width, the instability linear growth rate, and the dominant mode wavenumber. (ii) We applied the theories of plasmoid-mediated current sheet disruption to magnetohydrodynamic turbulence and predicted a steepening of the turbulence energy spectrum. This steepening has been confirmed by direct numerical simulations. (iii) We performed numerical simulations of ultraviolet burst events in the solar atmosphere with a spine-dome magnetic topology. The plasmoid instability leads to unsteady reconnection, which is consistent with solar observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1984

Mathematical algorithms to maximize performance in numerical weather prediction

Numerical weather prediction models, which involve the solution of non-linear partial differential equations at points on an extensive three dimensional grid, are ideally suited for processing on vector machines. It was logical therefore that the new global forecast model to be implemented at the Meteorological Office should be written in vector code for the CYBER 205. In order to achieve full efficiency and to reduce storage requirements the model used 32-bit arithmetic which was found to provide high enough precision. Unfortunately, however, the trigonometrical and logarithmic functions provided by CDC could only handle 64-bit vectors and, although written in efficient scalar code, did not take advantage of the special facilities of a vector processor. It was therefore necessary to rewrite the functions in vector code to handle both 32 and 64-bit vectors. There was also no half-precision compiler available for the Cyber 205 at that time and so the functions, like the model, had to make extensive use of the special call syntax. This made the code more difficult to write but it allowed much greater flexibility in that it became possible to access the exponent of a floating-point number independently of its coefficient. A description is given of the technique and the results which were achieved are summarized.

Foreman, A.↗
NASA NTRS1973

The development of accurate and efficient methods of numerical quadrature

Some new methods for performing numerical quadrature of an integrable function over a finite interval are described. Each method provides a sequence of approximations of increasing order to the value of the integral. Each approximation makes use of all previously computed values of the integrand. The points at which new values of the integrand are computed are selected in such a way that the order of the approximation is maximized. The methods are compared with the quadrature methods of Clenshaw and Curtis, Gauss, Patterson, and Romberg using several examples.

Feagin, T.↗
DOE OSTI2023

Model Predictive Control-Based Trajectory Shaper for Safe and Efficient Adaptive Cruise Control

Recent studies show that commercially-available adaptive cruise control (ACC) systems are string-unstable, indicating that ACC-driven vehicles amplify speed fluctuations from downstream traffic and induce stop-and-go waves. Moreover, it is challenging to revise the original control algorithm of an ACC system to achieve string stability due to its internal complexity and powertrain uncertainties. To achieve desired control performance given a string-unstable ACC system and circumvent revising the original control algorithm, this study proposes a model predictive control-based trajectory shaper (MPC-TS), which only modifies the sensor-measured trajectory information (i.e., position and speed) of the preceding vehicle. The proposed MPC-TS leverages the input shaping technique to generate reference trajectory to improve string stability, while incorporating tracking errors and vehicle acceleration/deceleration magnitude in the MPC cost function and constraining fluctuations of vehicle speed and spacing to ensure desired car-following performance. Numerical experiments validate the control performance of ACC with the proposed MPC-TS in terms of string stability, safety, traffic efficiency, and comfort.

Zhou, Anye↗