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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 775 records · Page 43

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NASA NTRS1984

Interactive computer graphic surface modeling of three-dimensional solid domains for boundary element analysis

The establishment of the boundary element method (BEM) as a valid tool for solving problems in structural mechanics and in other fields of applied physics is discussed. The development of an integrated interactive computer graphic system for the application of the BEM to three dimensional problems in elastostatics is described. The integration of interactive computer graphic techniques and the BEM takes place at the preprocessing and postprocessing stages of the analysis process, when, respectively, the data base is generated and the results are interpreted. The interactive computer graphic modeling techniques used for generating and discretizing the boundary surfaces of a solid domain are outlined.

Perucchio, R.↗

NASA NTRS1997

High-Performance Parallel Analysis of Coupled Problems for Aircraft Propulsion

Applications are described of high-performance computing methods to the numerical simulation of complete jet engines. The methodology focuses on the partitioned analysis of the interaction of the gas flow with a flexible structure and with the fluid mesh motion driven by structural displacements. The latter is treated by a ALE technique that models the fluid mesh motion as that of a fictitious mechanical network laid along the edges of near-field elements. New partitioned analysis procedures to treat this coupled three-component problem were developed. These procedures involved delayed corrections and subcycling, and have been successfully tested on several massively parallel computers, including the iPSC-860, Paragon XP/S and the IBM SP2. The NASA-sponsored ENG10 program was used for the global steady state analysis of the whole engine. This program uses a regular FV-multiblock-grid discretization in conjunction with circumferential averaging to include effects of blade forces, loss, combustor heat addition, blockage, bleeds and convective mixing. A load-balancing preprocessor for parallel versions of ENG10 was developed as well as the capability for the first full 3D aeroelastic simulation of a multirow engine stage. This capability was tested on the IBM SP2 parallel supercomputer at NASA Ames.

Felippa, C. A.↗

NASA NTRS2007

A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, increasing the size of the MD domain quickly presents intractable computational demands. A robust approach to surmount this computational limitation has been to unite continuum modeling procedures such as the finite element method (FEM) with MD analyses thereby reducing the region of atomic scale refinement. The challenging problem is to seamlessly connect the two inherently different simulation techniques at their interface. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the typical boundary value problem used to define a coupled domain. The method uses statistical averaging of the atomistic MD domain to provide displacement interface boundary conditions to the surrounding continuum FEM region, which, in return, generates interface reaction forces applied as piecewise constant traction boundary conditions to the MD domain. The two systems are computationally disconnected and communicate only through a continuous update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM) as opposed to a direct coupling method where interface atoms and FEM nodes are individually related. The methodology is inherently applicable to three-dimensional domains, avoids discretization of the continuum model down to atomic scales, and permits arbitrary temperatures to be applied.

Saether, E.↗

DOE OSTI2023

DFT (and DMFT) for DFT users

The interesting properties of f -electron systems comes from a simultaneous existence of free and discrete level electrons. The challenge we have is to describe free electrons and discrete level electrons equally well in a unified picture. The ELF index can be used to find regions in real space where discrete level physics needs to be taken into account. We have identified the HO gas as a model system that can be used to gain insight about this kind of physics. We will use the HO gas model system for creating a functional suitable for these systems via the subsystem functional scheme. With a predictive capability for the rare earths and lanthindes, we can identify new materials with new/improved properties. This is crucial for, e.g., developing material and technology substitutes for addressing the challenges associated with the use of rare earth elements and other critical materials.

36 MATERIALS SCIENCE↗

NASA NTRS1994

New Developments in the Method of Space-Time Conservation Element and Solution Element-Applications to Two-Dimensional Time-Marching Problems

A new numerical discretization method for solving conservation laws is being developed. This new approach differs substantially in both concept and methodology from the well-established methods, i.e., finite difference, finite volume, finite element, and spectral methods. It is motivated by several important physical/numerical considerations and designed to avoid several key limitations of the above traditional methods. As a result of the above considerations, a set of key principles for the design of numerical schemes was put forth in a previous report. These principles were used to construct several numerical schemes that model a 1-D time-dependent convection-diffusion equation. These schemes were then extended to solve the time-dependent Euler and Navier-Stokes equations of a perfect gas. It was shown that the above schemes compared favorably with the traditional schemes in simplicity, generality, and accuracy. In this report, the 2-D versions of the above schemes, except the Navier-Stokes solver, are constructed using the same set of design principles. Their constructions are simplified greatly by the use of a nontraditional space-time mesh. Its use results in the simplest stencil possible, i.e., a tetrahedron in a 3-D space-time with a vertex at the upper time level and other three at the lower time level. Because of the similarity in their design, each of the present 2-D solvers virtually shares with its 1-D counterpart the same fundamental characteristics. Moreover, it is shown that the present Euler solver is capable of generating highly accurate solutions for a famous 2-D shock reflection problem. Specifically, both the incident and the reflected shocks can be resolved by a single data point without the presence of numerical oscillations near the discontinuity.

Chang, Sin-Chung↗

DOE OSTI2024

A Verification Suite of Test Cases for the Barotropic Solver of Ocean Models

Abstract The development of any atmosphere or ocean model warrants a suite of test cases (TCs) to verify its spatial and temporal discretizations, order of accuracy, stability, reproducibility, portability, scalability, etc. In this paper, we present a suite of shallow water TCs designed to verify the barotropic solver of atmosphere and ocean models. These include the non‐dispersive coastal Kelvin wave; the dispersive inertia‐gravity wave; the dispersive planetary and topographic Rossby waves; the barotropic tide; and a non‐linear manufactured solution. These TCs check the implementation of the linear pressure gradient term; the linear constant or variable‐coefficient Coriolis and bathymetry terms; and the non‐linear advection terms. Simulation results are presented for a variety of time‐stepping methods as well as two spatial discretizations: a mimetic finite volume method based on the TRiSK scheme, and a high‐order discontinuous Galerkin spectral element method. The experimental procedure for conducting these numerical experiments is detailed. It underscores several key considerations that vary depending on the chosen spatial discretization method. Finally, convergence studies of every TC are conducted with refinement in both space and time, only in space, and only in time. The convergence slopes match the expected theoretical predictions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Optimal Design of Intensified Towers for CO2 Capture with Internal, Printed Heat Exchangers

Solvent-based carbon capture processes typically suffer from the temperature rise of the solvent due to the heat of absorption of CO2. This increased temperature is not thermodynamically favor-able and results in a significant reduction in performance in the absorber column. As opposed to interstage coolers, which only remove, cool, and return the solvent at discrete locations in the column, internal coolers that are integrated with the packing can cool the process inline, which can result in improved efficiency. This work presents the modeling of these internal coolers within an existing generic, equation-oriented absorber column model that can cool the process while allowing for simultaneous mass transfer. Optimization of this model is also performed, which is capable of optimally choosing the best locations to place these devices, such that heat removal and mass transfer area are balanced. Results of the optimization have shown that optimally placed cooling elements result in a significant increase in the capture efficiency of the process, compared to a similar column with no internal cooling, with a common trend being the cooling of the column in the temperature bulge region. It is observed that by optimally placing an internal cooler, the solvent flow rate can be decreased, and the CO2 lean loading can be increased while still maintaining the same efficiency. These process changes can lead to a substantial reduction in costs due to lower reboiler duty.

Summits, Stephen↗

NASA NTRS1997

Ice velocity at the ice front of the Filchner-Ronne Ice Shelf, Antarctica, as observed with ERS interferometry

ERS images of the two ends of the ice front of the Filchner-Ronne ice shelf (Antarctica) were utilized interferometrically to study the deformation rate of the ice shelf in response to viscous creep. On the western bank of Berkner Island (BI), near Hemmen Ice Rise (HIR), a time series of ERS data acquired in February 1992, in both ascending and descending mode, and with a three-day time interval, were utilized to map the ice velocity in two dimensions. Finite-element ice-shelf flow simulations are compared with the ERS interferograms to interpret the ice motion in terms of the physical constraints on ice-shelf flow. The efforts to fit artificial interferograms generated with model velocity output suggest that the flow regime is strongly influenced by three processes. First, a void-creation process responsible for rifts at coastal margins tends to uncouple the ice shelf from the ice rise and neighboring coast of BI. Secondly, sea ice within the void space appears to act as a binding agent between discrete ice-shelf fragments, allowing rigid-body rotations of these fragments. Third, strain rates appear to be enhanced in a narrow zone adjacent to HIR, implying significant strain softening along the boundary. It is believed that synthetic aperture radar (SAR) interferogram/model intercomparison represents a powerful impetus towards the development of better, more physically realistic ice-shelf flow models.

Rignot, Eric↗

NASA NTRSDate not supplied

Parallelized Quadrupole Simulations of Thermographic Responses of Composites

Thermography has been shown to be a viable technique for inspection of composites. Model inversion of the thermography data requires a fast method for performing the forward problem. Viable numerical methods for the thermal response forward problem are finite element, finite difference and the quadrupole method. Normally both the finite element and finite difference methods solve for the thermal response in the time domain which limits one’s ability to increase the speed of the simulation by parallelization. In contrast, the quadrupole method solves for the Laplace transform of the thermal response. One of the features of the Laplace transform methodology is the solution at any discrete time is independent of the solution at all other times. Therefore, it is easy to separate into a set of independent calculations with each of the times of interest being performed in parallel. Additionally, the numeric inversion of the Laplace transform typically involves numerically solving for the Laplace transform at multiple Laplace frequencies. Each of those solutions are also independent of solutions at other frequencies and can be calculated in parallel. By parallelization of this method, it is possible to perform the simulations of three-dimensional configurations in seconds. When the input stimulus for thermal response is a delta function heat flux (a reasonable approximation for flash heating), the thermal response is smooth. For this case, it is possible to accurately estimate the thermal response at any time within a given time interval from a set of simulations separated by exponentially increasing time steps. From these simulations, it is possible to accurately interpolate to find the response at intermediate times by a spline interpolation of the logarithm of time versus logarithm of temperature. The thermal response with exponential time stepping is shown to produce values for the thermal response which are within 1% of values within the time interval. The simulations are compared to finite element simulations of the same inspection configurations. The simulations are also compared to the thermographic measurements on composites where shape and depth of the delaminations are obtained from other inspection methods.

Thermography↗

NASA NTRSDate not supplied

Parallelized Quadrupole Simulations of Thermographic Responses of Composites

Thermography↗

NASA NTRS1990

Scattering of impact wave by a crack in composite plate

The surface responses due to impact load on an infinite uniaxial graphite/epoxy plate with and without delamination cracks are investigated both in time and frequency domain by using a hybrid method combining the finite element discretization of the near-field with boundary integral representation of the field outside a contour enclosing completely the crack. This combined method leads to a set of linear unsymmetric complex matrix equations which are solved to obtain the response in the frequency domain by biconjugate gradient method. The time domain response is then obtained by using an FFT. In order to capture the time-domain characteristics accurately, high order finite elements have been used. Also, both the six node singular elements and eight node transition elements are used around the crack tips to model the crack-tip singularity. It is shown that from the numerical results for surface responses both depth and length of this crack can be identified.

Ju, T. H.↗

NASA NTRS2002

Numerical Modeling of Cavitating Venturi: A Flow Control Element of Propulsion System

In a propulsion system, the propellant flow and mixture ratio could be controlled either by variable area flow control valves or by passive flow control elements such as cavitating venturies. Cavitating venturies maintain constant propellant flowrate for fixed inlet conditions (pressure and temperature) and wide range of outlet pressures, thereby maintain constant, engine thrust and mixture ratio. The flowrate through the venturi reaches a constant value and becomes independent of outlet pressure when the pressure at throat becomes equal to vapor pressure. In order to develop a numerical model of propulsion system, it is necessary to model cavitating venturies in propellant feed systems. This paper presents a finite volume model of flow network of a cavitating venturi. The venturi was discretized into a number of control volumes and mass, momentum and energy conservation equations in each control volume are simultaneously solved to calculate one-dimensional pressure, density, and flowrate and temperature distribution. The numerical model predicts cavitations at the throat when outlet pressure was gradually reduced. Once cavitation starts, with further reduction of downstream pressure, no change in flowrate is found. The numerical predictions have been compared with test data and empirical equation based on Bernoulli's equation.

Majumdar, Alok↗

NASA NTRS2016

Introduction to COFFE: The Next-Generation HPCMP CREATE-AV CFD Solver

HPCMP CREATE-AV Conservative Field Finite Element (COFFE) is a modular, extensible, robust numerical solver for the Navier-Stokes equations that invokes modularity and extensibility from its first principles. COFFE implores a flexible, class-based hierarchy that provides a modular approach consisting of discretization, physics, parallelization, and linear algebra components. These components are developed with modern software engineering principles to ensure ease of uptake from a user's or developer's perspective. The Streamwise Upwind/Petrov-Galerkin (SU/PG) method is utilized to discretize the compressible Reynolds-Averaged Navier-Stokes (RANS) equations tightly coupled with a variety of turbulence models. The mathematics and the philosophy of the methodology that makes up COFFE are presented.

Glasby, Ryan S.↗

NASA NTRS1976

New convergence criteria for the vortex-lattice models of the leading-edge separation

The convergence criterion for the vortex-lattice technique which deals with delta wings exhibiting significant leading-edge separation was studied. It was shown that one can predict pressure distributions without irregularities which agree fairly well with experimental data (which show some irregularities of their own) by replacing the system of discrete vortex lines with a single concentrated core. This core has a circulation equal to the algebraic sum of the circulations around the discrete lines and is located at the centroid of these lines. Moreover, there is a requirement that the position and strength of the core must converge as the number of elements increases. Because the calculation of the position and strength of the core is much less involved than the calculation of the loads, this approach has the additional desirable feature of requiring less computational time.

Kandil, O. A.↗

DOE OSTI2026

A robust framework for frictional fault contact in geological formations using a stabilized augmented Lagrangian approach

Numerical simulations are essential to evaluate the performance and safety of engineered subsurface systems such as geological carbon storage sites, enhanced geothermal fields, and oil and gas reservoirs. A key challenge lies in accurately modeling the frictional contact behavior along fault surfaces. This problem involves inequality constraints that arise from the physics of frictional slip, requiring specialized numerical methods to handle the resulting highly nonlinear and path-dependent behavior. Here, in this work, we address this challenge using an Augmented Lagrangian Method (ALM) implemented via the Uzawa algorithm. The formulation employs mixed finite element spaces, combining low-order piecewise linear displacements within the 3D domain cells with piecewise constant tractions defined on the fault surfaces. Furthermore, to ensure stability and satisfy the inf-sup condition, the discrete displacement space is enriched with face bubble functions on both sides of the contact interfaces. This approach offers several advantages over other stabilization techniques that rely on additional terms, and it integrates naturally in the Uzawa framework.

58 GEOSCIENCES↗

DOE OSTI2022

Learning in continuous action space for developing high dimensional potential energy models

Reinforcement learning (RL) approaches that combine a tree search with deep learning have found remarkable success in searching exorbitantly large, albeit discrete action spaces, as in chess, Shogi and Go. Many real-world materials discovery and design applications, however, involve multi-dimensional search problems and learning domains that have continuous action spaces. Exploring high-dimensional potential energy models of materials is an example. Traditionally, these searches are time consuming (often several years for a single bulk system) and driven by human intuition and/or expertise and more recently by global/local optimization searches that have issues with convergence and/or do not scale well with the search dimensionality. Here, in a departure from discrete action and other gradient-based approaches, we introduce a RL strategy based on decision trees that incorporates modified rewards for improved exploration, efficient sampling during playouts and a “window scaling scheme" for enhanced exploitation, to enable efficient and scalable search for continuous action space problems. Using high-dimensional artificial landscapes and control RL problems, we successfully benchmark our approach against popular global optimization schemes and state of the art policy gradient methods, respectively. We demonstrate its efficacy to parameterize potential models (physics based and high-dimensional neural networks) for 54 different elemental systems across the periodic table as well as alloys. We analyze error trends across different elements in the latent space and trace their origin to elemental structural diversity and the smoothness of the element energy surface. Broadly, our RL strategy will be applicable to many other physical science problems involving search over continuous action spaces.

36 MATERIALS SCIENCE↗

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↗

NASA NTRSDate not supplied

Edge Based Viscous Method for Node-Centered Formulations

This paper presents a novel, efficient, conservative, edge-based method for evaluation of mean flow viscous fluxes and turbulence-model diffusion terms of the Reynolds-averaged Navier-Stokes equations on tetrahedral grids. The new method is implemented in a practical, node-centered, finite-volume computational fluid dynamics solver. The baseline finite-volume scheme that is equivalent to a second-order accurate finite-element Galerkin approximation of viscous stresses is reformulated. The order of operations to compute the cell-based Green-Gauss gradients is changed to combine the operations by edge, which leads to an equivalent formulation on tetrahedral grids, improves efficiency, and preserves the compact discretization stencil based on the nearest neighbors. The computational results presented in this paper verify the implementation of this edge-based method by comparing its accuracy and iterative convergence with those of the well verified and validated baseline formulation. Efficiency gains for residual and Jacobian evaluations result in significant reduction of time to solution. This novel edge-based formulation on tetrahedra can be seamlessly combined with the baseline formulation on cells of other types for computing solutions on mixed-element grids.

Edge Based↗