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NASA NTRS2012

Scattering and Absorption Properties of Polydisperse Wavelength-sized Particles Covered with Much Smaller Grains

Using the results of direct, numerically exact computer solutions of the Maxwell equations, we analyze scattering and absorption characteristics of polydisperse compound particles in the form of wavelength-sized spheres covered with a large number of much smaller spherical grains.The results pertain to the complex refractive indices1.55 + i0.0003,1.55 + i0.3, and 3 + i0.1. We show that the optical effects of dusting wavelength-sized hosts by microscopic grains can vary depending on the number and size of the grains as well as on the complex refractive index. Our computations also demonstrate the high efficiency of the new superposition T-matrix code developed for use on distributed memory computer clusters.

Dlugach, Jana M.↗

NASA NTRS1997

Constrained Multipoint Aerodynamic Shape Optimization Using an Adjoint Formulation and Parallel Computers

An aerodynamic shape optimization method that treats the design of complex aircraft configurations subject to high fidelity computational fluid dynamics (CFD), geometric constraints and multiple design points is described. The design process will be greatly accelerated through the use of both control theory and distributed memory computer architectures. Control theory is employed to derive the adjoint differential equations whose solution allows for the evaluation of design gradient information at a fraction of the computational cost required by previous design methods. The resulting problem is implemented on parallel distributed memory architectures using a domain decomposition approach, an optimized communication schedule, and the MPI (Message Passing Interface) standard for portability and efficiency. The final result achieves very rapid aerodynamic design based on a higher order CFD method. In order to facilitate the integration of these high fidelity CFD approaches into future multi-disciplinary optimization (NW) applications, new methods must be developed which are capable of simultaneously addressing complex geometries, multiple objective functions, and geometric design constraints. In our earlier studies, we coupled the adjoint based design formulations with unconstrained optimization algorithms and showed that the approach was effective for the aerodynamic design of airfoils, wings, wing-bodies, and complex aircraft configurations. In many of the results presented in these earlier works, geometric constraints were satisfied either by a projection into feasible space or by posing the design space parameterization such that it automatically satisfied constraints. Furthermore, with the exception of reference 9 where the second author initially explored the use of multipoint design in conjunction with adjoint formulations, our earlier works have focused on single point design efforts. Here we demonstrate that the same methodology may be extended to treat complete configuration designs subject to multiple design points and geometric constraints. Examples are presented for both transonic and supersonic configurations ranging from wing alone designs to complex configuration designs involving wing, fuselage, nacelles and pylons.

Reuther, James↗

NASA NTRS1992

Navier-Stokes analysis of an oxidizer turbine blade with tip clearance

The Gas Generator Oxidizer Turbine (GGOT) Blade is being analyzed by various investigators under the NASA MSFC sponsored Turbine Stage Technology Team design effort. The present work concentrates on the tip clearance region flow and associated losses; however, flow details for the passage region are also obtained in the simulations. The present calculations simulate the rotor blade row in a rotating reference frame with the appropriate coriolis and centrifugal acceleration terms included in the momentum equation. The upstream computational boundary is located about one axial chord from the blade leading edge. The boundary conditions at this location were determined by using a Euler analysis without the vanes to obtain approximately the same flow profiles at the rotor as were obtained with the Euler stage analysis including the vanes. Inflow boundary layer profiles are then constructed assuming the skin friction coefficient at both the hub and the casing. The downstream computational boundary is located about one axial chord from the blade trailing edge, and the circumferentially averaged static pressure at this location was also obtained from the Euler analysis. Results were obtained for the 3-D baseline GGOT geometry at the full scale design Reynolds number. Details of the clearance region flow behavior and blade pressure distributions were computed. The spanwise variation in blade loading distributions are shown, and circumferentially averaged spanwise distributions of total pressure, total temperature, Mach number, and flow angle are shown at several axial stations. The spanwise variation of relative total pressure loss shows a region of high loss in the region near the casing. Particle traces in the near tip region show vortical behavior of the fluid which passes through the clearance region and exits at the downstream edge of the gap.

Gibeling, Howard J.↗

DOE OSTI2022

Pele: An Exascale-Ready Suite of Combustion Codes

High fidelity simulations of realistic combustion devices are extremely demanding computationally because of the requirements to capture complex fuel chemical decomposition, its intricate interactions with turbulent, often multiphase, flows, and the wide separation of space and time scales between the thin flame and the device boundaries. Software required to carry out such computations tends to be extremely complex, particularly when designed to exploit hardware accelerators, and can be difficult to port and maintain. We present Pele, a performance portable suite of tools for the simulation of combustion systems, including codes to evolve reactive multiphase configurations in the low Mach number and compressible flow regimes, along with a set of inter-compatible post processing and in situ analysis tools. The Pele suite of tools is built on top of the AMReX framework for block-structured adaptive mesh refinement, which provides efficient data structures and algorithms that enable the development of a wide variety of efficient mesh and particle based PDE integration schemes. A hierarchical MPI+X parallelism scheme supports CPU-only and accelerated architectures, where X can be OpenMP, CUDA, and HIP based approaches for intra-node computational work distribution. The algorithms and data structures underlying the Pele simulation and analysis tools are highly scalable and performant across a wide variety of high-performance computing platforms, including DOEs newest exascale-class machines, Frontier and Aurora. The simulation and analysis tools are fully documented and freely distributed as open source via GitHub. We present key algorithmic and software challenges, solution strategies, performance and resulting set of capabilities.

AMReX↗

DOE OSTI2026

Inverse problem in the large momentum effective theory framework

One proposal to compute parton distributions from first principles is the large momentum effective theory (LaMET), which requires the Fourier transform of matrix elements computed nonperturbatively. Lattice quantum chromodynamics (QCD) provides calculations of these matrix elements over a finite range of Fourier harmonics that are often noisy or unreliable in the largest computed harmonics. It has been suggested that enforcing an exponential decay of the missing harmonics helps alleviate this issue. Using nonperturbative data, we show that the uncertainty introduced by this inverse problem in a realistic setup remains significant without very restrictive assumptions, and that the importance of the exact asymptotic behavior is minimal for values of 𝑥 where the framework is currently applicable. We show that the crux of the inverse problem lies in harmonics of the order of 𝜆 = 𝑧⁢𝑃 𝑧 ∼ 5–15, where the signal in the lattice data is often barely existent in current studies, and the asymptotic behavior is not firmly established. We stress the need for more sophisticated techniques to account for this inverse problem, whether in the LaMET or related frameworks like the short-distance factorization. We also address a misconception that, with available lattice methods, the LaMET framework allows a “direct” computation of the 𝑥-dependence, whereas the alternative short-distance factorization only gives access to moments or fits of the 𝑥-dependence.

Dutrieux, Hervé [Aix-Marseille Université, Marseil↗

DOE OSTI2021

Power Grid Reliability Estimation via Adaptive Importance Sampling

Electricity production currently generates approximately 25% of greenhouse gas emissions in the USA. Thus, increasing the amount of renewable energy is a key step to carbon neutrality. However, integrating a large amount of fluctuating renewable generation is a significant challenge for power grid operating and planning. Grid reliability, i.e., an ability to meet operational constraints under power fluctuations, is probably the most important of them. In this letter, we propose computationally efficient and accurate methods to estimate the probability of line overflow, i.e., reliability constraints violation, under a known distribution of renewable energy generation. To this end, we investigate an importance sampling approach, a flexible extension of Monte-Carlo methods, which adaptively changes the sampling distribution to generate more samples near the reliability boundary. The approach allows to estimate overload probability in real-time based only on a few dozens of random samples, compared to thousands required by the plain Monte-Carlo. Our study focuses on high voltage direct current power transmission grids with linear reliability constraints on power injections and line currents. Herein, we propose a novel theoretically justified physics-informed adaptive importance sampling algorithm and compare its performance to state-of-the-art methods on multiple IEEE power grid test cases.

power system faults↗

NASA NTRS1964

Analytical study to extend the capabilities of the aerojet-general ablation digital computer program final report

Modified computer program mathematical theory and mathematical model description for predicting rocket engine ablative liner thickness, char depth, and temperature distribution

MATHEMATICAL MODEL↗

NASA NTRS1974

Boundary-layer transition and displacement thickness effects on zero-lift drag of a series of power-law bodies at Mach 6

Wave and skin-friction drag have been numerically calculated for a series of power-law bodies at a Mach number of 6 and Reynolds numbers, based on body length, from 1.5 million to 9.5 million. Pressure distributions were computed on the nose by the inverse method and on the body by the method of characteristics. These pressure distributions and the measured locations of boundary-layer transition were used in a nonsimilar-boundary-layer program to determine viscous effects. A coupled iterative approach between the boundary-layer and pressure-distribution programs was used to account for boundary-layer displacement-thickness effects. The calculated-drag coefficients compared well with previously obtained experimental data.

Ashby, G. C., Jr.↗

NASA NTRS1979

Optimal nodal point distribution for improved accuracy in computational fluid dynamics

In applying finite-difference techniques to flow field problems, the accuracy attained for a fixed number of node points can be improved using unequally-spaced node points. The distribution of these node points is chosen here by minimizing a measure of local truncation error with respect to the parameters which define a transformation between the computational space of equally-spaced node points and the physical space of unequally-spaced node points. The problem then becomes a nonlinear programming problem. Numerical results are presented for two one-dimensional test problems: the Blasius boundary layer problem and the inviscid Burgers' equation.

Pierson, B. L.↗

NASA NTRS1986

Modeling substorm current systems using conductivity distributions inferred from DE auroral images

The first attempt to systematically use DE 1 auroral images to infer ionospheric conductivities is presented. These conductivities are then used to compute the distributions of ionospheric and field-aligned current patterns during auroral substorms. It is concluded that the western electrojet is, in general, collocated with the region of high auroral luminosity, while the region of relatively low luminosity in the evening sector is collocated with the eastward electrojet. The upward field-aligned currents exist in the brightest auroral region on the poleward side of the evening auroral oval and on the equatorward side of the morning oval. A significant amount of ionospheric currents can flow in regions where there are no bright auroral emissions.

Kamide, Y.↗

DOE OSTI2023

A Reference Implementation for a Quantum Message Passing Interface

Practical applications of quantum computing are currently limited by the number of qubits that can be set with reasonable fidelities for each system. Therefore, a distributed quantum computing system with multiple quantum computers coherently connected is highly demanding. To realize the internode communication of quantum information, the software interface, Quantum Message Passing Interface (QMPI), leveraging the framework built for classical MPI but taking advantage of quantum teleportation to communicate between different quantum nodes was proposed. In this project, we develop the QMPI with point-to-point and collective operations in Qiskit and characterize its performance by demonstrating the application implementations. Moreover, we developed a new technique for optimizing collective communication of the distributed quantum programs with Multi-Controlled Toffoli gates. This technique beats the state-of-the-art in terms of fidelity and the number of remote EPR pairs consumed in both simulations and experiments.

Shi, Yue↗

NASA NTRS2014

Numerical Uncertainty Analysis for Computational Fluid Dynamics using Student T Distribution -- Application of CFD Uncertainty Analysis Compared to Exact Analytical Solution

Computational Fluid Dynamics (CFD) is the standard numerical tool used by Fluid Dynamists to estimate solutions to many problems in academia, government, and industry. CFD is known to have errors and uncertainties and there is no universally adopted method to estimate such quantities. This paper describes an approach to estimate CFD uncertainties strictly numerically using inputs and the Student-T distribution. The approach is compared to an exact analytical solution of fully developed, laminar flow between infinite, stationary plates. It is shown that treating all CFD input parameters as oscillatory uncertainty terms coupled with the Student-T distribution can encompass the exact solution.

Groves, Curtis E.↗

DOE OSTI2021

REopt Lite User Manual

REopt Lite evaluates the economic viability of grid-connected solar photovoltaics, wind, combined heat and power, and electric and thermal storage at commercial and small industrial sites. It allows building owners to identify the system sizes and dispatch strategies that minimize the site’s life cycle cost of energy. REopt Lite also estimates the amount of time on-site generation and storage can sustain the site's critical load during a grid outage and allows the user the choice of optimizing for energy resilience. It is primarily used to inform project development decisions and to support research on the factors that drive project feasibility for market development and policy analysis. It is available through a web interface, application programing interface, and open-source code. This user manual provides an overview of the model, including its capabilities and typical applications; inputs and outputs; economic calculations; technology descriptions; and model parameters, variables, and equations. The model is highly flexible and is continually evolving to meet the needs of each analysis. Therefore, this report is not an exhaustive description of all capabilities, but rather a summary of the core components of the model.