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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Simulation of complex three-dimensional flows

The concept of splitting is used extensively to simulate complex three dimensional flows on modern computer architectures. Used in all aspects, from initial grid generation to the determination of the final converged solution, splitting is used to enhance code vectorization, to permit solution driven grid adaption and grid enrichment, to permit the use of concurrent processing, and to enhance data flow through hierarchal memory systems. Three examples are used to illustrate these concepts to complex three dimensional flow fields: (1) interactive flow over a bump; (2) supersonic flow past a blunt based conical afterbody at incidence to a free stream and containing a centered propulsive jet; and (3) supersonic flow past a sharp leading edge delta wing at incidence to the free stream.

Diewert, G. S.↗
NASA NTRS1995

Advanced Methodology for Simulation of Complex Flows Using Structured Grid Systems

Detailed simulations of viscous flows in complicated geometries pose a significant challenge to current capabilities of Computational Fluid Dynamics (CFD). To enable routine application of CFD to this class of problems, advanced methodologies are required that employ (a) automated grid generation, (b) adaptivity, (c) accurate discretizations and efficient solvers, and (d) advanced software techniques. Each of these ingredients contributes to increased accuracy, efficiency (in terms of human effort and computer time), and/or reliability of CFD software. In the long run, methodologies employing structured grid systems will remain a viable choice for routine simulation of flows in complex geometries only if genuinely automatic grid generation techniques for structured grids can be developed and if adaptivity is employed more routinely. More research in both these areas is urgently needed.

Steinthorsson, Erlendur↗
NASA NTRS2020

SCoBi Multilayer: A Signals of Opportunity Reflectometry Model for Multilayer Dielectric Reflections

A multilayer module is incorporated into the Signals of Opportunity (SoOp) Coherent Bistatic Scattering model (SCoBi) for determining the reflections and propagation of electric fields within a series of multilayer dielectric slabs. This module can be used in conjunction with other SCoBi components to simulate complex, bistatic simulation schemes that include features such as surface roughness, vegetation, antenna effects, and multilayer soil moisture interactions on reflected signals. This paper introduces the physics underlying the multilayer module and utilizes it to perform a simulation study of the response of SoOp-R measurements with respect to subsurface soil moisture parameters. For a frequency range of 100–2400 MHz, it is seen that the SoOp-R response to a single dielectric slab is mostly frequency insensitive; however, the SoOp-R response to multilayer dielectric slabs will vary between frequencies. The relationship between SoOp-R reflectivity and the contributing depth is visualized, and the results show that SoOp-R measurements can display sensitivity to soil moisture below the penetration depth. By simulation of simple soil moisture profiles with different wetting and drying gradients, the dielectric contrast between layers is shown to be the greatest contributing factor to subsurface soil moisture sensitivity. Overall, it is observed that different frequencies can sense different areas of a soil moisture profile, and this behavior can enable subsurface soil moisture data products from SoOp-R observations.

Dylan Boyd↗
NASA NTRS2010

Error and Uncertainty Quantification in the Numerical Simulation of Complex Fluid Flows

The failure of numerical simulation to predict physical reality is often a direct consequence of the compounding effects of numerical error arising from finite-dimensional approximation and physical model uncertainty resulting from inexact knowledge and/or statistical representation. In this topical lecture, we briefly review systematic theories for quantifying numerical errors and restricted forms of model uncertainty occurring in simulations of fluid flow. A goal of this lecture is to elucidate both positive and negative aspects of applying these theories to practical fluid flow problems. Finite-element and finite-volume calculations of subsonic and hypersonic fluid flow are presented to contrast the differing roles of numerical error and model uncertainty. for these problems.

Barth, Timothy J.↗
NASA NTRS2016

Considerations for the Use of Remote Gaze Tracking to Assess Behavior in Flight Simulators

Complex user interfaces (such as those found in an aircraft cockpit) may be designed from first principles, but inevitably must be evaluated with real users. User gaze data can provide valuable information that can help to interpret other actions that change the state of the system. However, care must be taken to ensure that any conclusions drawn from gaze data are well supported. Through a combination of empirical and simulated data, we identify several considerations and potential pitfalls when measuring gaze behavior in high-fidelity simulators. We show that physical layout, behavioral differences, and noise levels can all substantially alter the quality of fit for algorithms that segment gaze measurements into individual fixations. We provide guidelines to help investigators ensure that conclusions drawn from gaze tracking data are not artifactual consequences of data quality or analysis techniques.

eye tracking↗
NASA NTRS1992

Numerical methods for the simulation of complex multi-body flows with applications for the integrated Space Shuttle vehicle

The following papers are presented: (1) numerical methods for the simulation of complex multi-body flows with applications for the Integrated Space Shuttle vehicle; (2) a generalized scheme for 3-D hyperbolic grid generation; (3) collar grids for intersecting geometric components within the Chimera overlapped grid scheme; and (4) application of the Chimera overlapped grid scheme to simulation of Space Shuttle ascent flows.

Chan, William M.↗
DOE OSTI2022

Smoothed boundary method for simulating incompressible flow in complex geometries

Simulating flow through porous media with explicit considerations of complex microstructures is very challenging using conventional sharp-interface methods because of the difficulties in generating meshes conformal to complex geometries. In this work, a diffuse interface embedded boundary method known as the Smoothed Boundary Method (SBM) is utilized to facilitate simulations of fluid dynamics involving complex geometries. In diffuse-interface methods, the geometry is described by a domain parameter. The SBM allows the straightforward reformulation of the time-dependent Navier-Stokes equations in terms of this domain parameter, using only algebraic identities. Thus, enforcing the appropriate boundary conditions at the irregular embedded boundary is greatly simplified. Adaptive mesh refinement is used to increase the accuracy of the diffuse interface method by allowing thinner interfacial thickness to be used in the domain parameter. Here, the SBM-formulated Navier-Stokes equations are solved with the Finite Difference Method on refined mesh systems. Sharp-interface Finite Element Method simulations using the commercial software COMSOL on body-conforming meshes are also provided for comparison. Favorable agreement between the two methods is observed. Since it is no longer necessary for the mesh to conform to the complex geometry, the grid system for the SBM simulations can be generated rapidly and without additional manual interventions, making the entire simulation process more expedient.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Developments and applications of dynamic models for large eddy simulation of complex flows

The dynamic modeling procedure for large eddy simulation of turbulent flows is reviewed and recent developments in the theoretical aspects and applications are described. Methods for inclusion of backscatter of energy from small to large scale motions are presented. New formulations of the dynamic procedure are proposed which are optimized based on the subgrid scale flux vector or the energy dissipation rate instead of the subgrid scale stress tensor. Recent results from application of the model to forced isotropic turbulence with an inertial subrange, flow over a backward facing step at Reynolds number of 28000, and flow over a concave curved surface are presented.

Moin, P.↗
DOE OSTI2024

Enabling the broader adoption of fusion simulation on complex geometry

This project addressed a key barrier to advanced fusion and nuclear simulation: the difficulty of performing high-fidelity Monte Carlo neutronics directly on complex, real-world CAD geometry. Traditional workflows require engineers to rebuild CAD models as simplified constructive solid geometry, a time-consuming and error-prone process that limits design iteration and broader adoption of simulation tools. The goal of this Phase I SBIR was to make CAD-based neutronics practical, accessible, and robust for industrial and research users. During the project, Coreform significantly enhanced the Direct Accelerated Geometry Monte Carlo (DAGMC) workflow and fully integrated it into Coreform Cubit as a first-class capability. Major achievements include optimized material assignment and surface meshing workflows, substantial performance improvements to geometry imprinting and preparation, native export of DAGMC models, and new visualization tools to support OpenMC source definition and lost-particle debugging. Coreform also expanded Cubit’s capabilities as a full OpenMC preprocessor, including the ability to convert OpenMC constructive solid geometry models back into CAD for visualization, multiphysics coupling, and debugging. In collaboration with Argonne National Laboratory, the project delivered comprehensive new DAGMC documentation and training materials, transforming DAGMC from a research-oriented tool into a production-ready workflow. Results were disseminated through tutorials, conference training, and multiple well-attended webinars demonstrating integrated CAD-based neutronics and multiphysics workflows. Overall, this project demonstrated that high-fidelity Monte Carlo simulations can be performed directly on complex CAD geometry, reducing setup time, improving usability, and enabling faster, more informed design decisions for fusion and nuclear energy systems.

42 ENGINEERING↗
NASA NTRS1991

Towards large eddy and direct simulation of complex turbulent flows

Recent advances in the methodology for direct numerical simulation of turbulent flows and some of the current applications are reviewed. It is argued that high-order finite difference schemes yield solutions with comparable accuracy to the spectral methods with the same number of degrees of freedom. The effects of random inflow conditions on the downstream evolution of turbulence are discussed.

Moin, Parviz↗
DOE OSTI2022

Evaluation of Turbulence and Dispersion in Multiscale Atmospheric Simulations over Complex Urban Terrain during the Joint Urban 2003 Field Campaign

Abstract This paper evaluates the representation of turbulence and its effect on transport and dispersion within multiscale and microscale-only simulations in an urban environment. These simulations, run using the Weather Research and Forecasting Model with the addition of an immersed boundary method, predict transport and mixing during a controlled tracer release from the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma. This work extends the results of a recent study through analysis of turbulence kinetic energy and turbulence spectra and their role in accurately simulating wind speed, direction, and tracer concentration. The significance and role of surface heat fluxes and use of the cell perturbation method in the numerical simulation setup are also examined. Our previous study detailed the model development necessary for our multiscale simulations, examined model skill at predicting wind speeds and tracer concentrations, and demonstrated that dynamic downscaling from mesoscale to microscale through a sequence of nested simulations can improve predictions of transport and dispersion relative to a microscale-only simulation forced by idealized meteorology. Here, predictions are compared with observations to assess qualitative agreement and statistical model skill at predicting wind speed, wind direction, tracer concentration, and turbulent kinetic energy at locations throughout the city. We also investigate the scale distribution of turbulence and the associated impact on model skill, particularly for predictions of transport and dispersion. Our results show that downscaled large-scale turbulence, which is unique to the multiscale simulations, significantly improves predictions of tracer concentrations in this complex urban environment. Significance Statement Simulations of atmospheric transport and mixing in urban environments have many applications, including pollution modeling for urban planning or informing emergency response following a hazardous release. These applications include phenomena with spatial scales spanning from millimeters to kilometers. Most simulations resolve flow only within the urban area of interest, omitting larger scales of turbulence and regional influences. This study examines a method that resolves both the small and large-scale flow features. We evaluate simulation accuracy by comparing predictions with observations from an experiment involving the release of a tracer gas in Oklahoma City, Oklahoma, with emphasis on correctly modeling turbulent fluctuations. Our results demonstrate the importance of resolving large-scale flow features when predicting transport and dispersion in urban environments.

42 ENGINEERING↗
NASA NTRS1992

Numerical methods for the simulation of complex multi-body flows with applications for the integrated Space Shuttle vehicle

This project forms part of the long term computational effort to simulate the time dependent flow over the integrated Space Shuttle vehicle (orbiter, solid rocket boosters (SRB's), external tank (ET), and attach hardware) during its ascent mode for various nominal and abort flight conditions. Due to the limitations of experimental data such as wind tunnel wall effects and the difficulty of safely obtaining valid flight data, numerical simulations are undertaken to supplement the existing data base. This data can then be used to predict the aerodynamic behavior over a wide range of flight conditions. Existing computational results show relatively good overall comparison with experiments but further refinement is required to reduce numerical errors and to obtain finer agreements over a larger parameter space. One of the important goals of this project is to obtain better comparisons between numerical simulations and experiments. In the simulations performed so far, the geometry has been simplified in various ways to reduce the complexity so that useful results can be obtained in a reasonable time frame due to limitations in computer resources. In this project, the finer details of the major components of the Space Shuttle are modeled better by including more complexity in the geometry definition. Smaller components not included in early Space Shuttle simulations will now be modeled and gridded.

Chan, William M.↗
DOE OSTI2024

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

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

A general quantum algorithm for open quantum dynamics demonstrated with the Fenna-Matthews-Olson complex

Using quantum algorithms to simulate complex physical processes and correlations in quantum matter has been a major direction of quantum computing research, towards the promise of a quantum advantage over classical approaches. In this work we develop a generalized quantum algorithm to simulate any dynamical process represented by either the operator sum representation or the Lindblad master equation. We then demonstrate the quantum algorithm by simulating the dynamics of the Fenna-Matthews-Olson (FMO) complex on the IBM QASM quantum simulator. This work represents a first demonstration of a quantum algorithm for open quantum dynamics with a moderately sophisticated dynamical process involving a realistic biological structure. We discuss the complexity of the quantum algorithm relative to the classical method for the same purpose, presenting a decisive query complexity advantage of the quantum approach based on the unique property of quantum measurement.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Atomic Simulation of Complex DNA DSBs and the Interactions with the Ku70/80 Heterodimer

DNA double strand breaks (DSBs) induced by ionizing radiation (IR) usually contain modified bases such as 8-oxo-7,8-dihydroguanine (8-oxoG) and thymine glycol, apurinic/apyrimidinic (AP) sites, 2-deoxyribonolactone, or single-strand breaks (SSBs). The presence of such lesions in close proximity to the DSB terminus makes the DNA nicks more difficult to repair and rejoin than endogenously induced simple DSBs, and as such a major determinant of the biological effects of high linear energy transfer (LET) radiation as encountered in space travel. In this study we conducted molecular dynamics simulations on a series of DNA duplexes with various complex lesions of 8-oxoG and AP sites, in an effort to investigate the effects of such lesions to the structural integrity and stability of DNA after insulted by IR. We also simulated the interaction of such complex DSBs with the Ku70/80 heterodimer, the first protein in mammalian cells to embark the non-homologous end joining (NHEJ) DNA repair pathway. The results indicate, compared to DNA with simple DSBs, the complex lesions can enhance the hydrogen bonds opening rate at the DNA terminus, and increase the mobility of the whole duplex, thus they present more deleterious effects to the genome integrity if not captured and repaired promptly in cells. Simulations also demonstrate the binding of Ku drastically reduces structural disruption and flexibility caused by the complex lesions, and the interactions of Ku with complex DSBs have a different potential energy landscape from the bound structure with simple DSB. In all complex DSBs systems, the binding of DSB terminus with Ku70 is softened while the binding of the middle duplex with Ku80 is tightened. This energy shift may help the Ku protein to secure at the DSB terminus for a longer time, so that other end processing factors or repair pathways can proceed at the lesions before NHEJ repair process starts. These atomic simulations may provide valuable new insight into the selective action of repair proteins on damaged DNA.

Hu, Shaowen↗
NASA NTRS2022

A Dynamic Nonlinear Subgrid-Scale Model for Large-Eddy Simulation of Complex Turbulent Flows

We present a new dynamic nonlinear subgrid-scale (SGS) model for large-eddy simulations (LES) and apply it to compute a flow involving pressure gradients, surface curvature and separation, for which data from a direct numerical simulation are available for comparison. The model, inspired by the triple model idea of Bardina et al. (“Improved Turbulence Models Based on Large Eddy Simulation of Homogeneous, Incompressible, Turbulent Flows,” Report No. TF-19, Thermosciences Division, Department of Mechanical Engineering, Stanford University, 1983), includes a Galilean-invariant term called the modified Leonard stress tensor, and two nonlinear terms comprised of the products of the strain-rate and rotation-rate tensors for an improved representation of the subgrid-scale dissipation, backscatter and anisotropy effects. The model does not employ any ad hoc averaging or clipping procedures, and does not require the specification of a characteristic length scale; hence, it naturally avoids the ambiguities associated with defining a proper length scale for anisotropic grids. Results from the wall-resolved LES of flow past a Gaussian bump using the new model demonstrate improved prediction of skin-friction, flow separation, mean flow profiles and turbulent quantities when compared to implicit LES as well as explicit LES using the Vreman SGS model on the same grid.

Turbulence↗
DOE OSTI2025

pdas-experiments

SAND2025-04589O pdas-experiments automates computational experiments of fluid flow simulations. It uses the pressio-demoapps-schwarz package as a basis to break down complex simulations into smaller, manageable parts. This application is an extension of the Sandia Pressio software which uses domain decomposition to work with complex simulations more efficiently. Users can test different simulation setups, while keeping a detailed record of their experiments so they can be reproduced later. The software includes a C++ program that runs individual experiments based on user-defined settings in a YAML file, as well as a Python script that can manage multiple simulations at once. 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.

Tezaur, Irina [Sandia National Lab. (SNL-CA), Live↗
NASA NTRS2012

Methods for Computationally Efficient Structured CFD Simulations of Complex Turbomachinery Flows

This research presents more efficient computational methods by which to perform multi-block structured Computational Fluid Dynamics (CFD) simulations of turbomachinery, thus facilitating higher-fidelity solutions of complicated geometries and their associated flows. This computational framework offers flexibility in allocating resources to balance process count and wall-clock computation time, while facilitating research interests of simulating axial compressor stall inception with more complete gridding of the flow passages and rotor tip clearance regions than is typically practiced with structured codes. The paradigm presented herein facilitates CFD simulation of previously impractical geometries and flows. These methods are validated and demonstrate improved computational efficiency when applied to complicated geometries and flows.

Herrick, Gregory P.↗