SEARCH · Engineering Papers

Results for “multiple time stepping”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2

All sources NASA NTRS DOE OSTI

NASA NTRS2013

Simulation of Inflated Pahoehoe Lava Flows

A new stochastic model simulates late-stage pahoehoe lobes where random processes dominate emplacement. The model prescribes probabilistic rules for determining where and when parcels of lava move within the lobe. Unlike a classical Brownian motion random walk, the model allows individual parcels to remain dormant, but fluid, for multiple time steps. The randomness of parcel volume transfers within the lobe interior as well as at the margins qualitatively reflects inflation processes observed in the field. The fraction of inflated volume to total volume increases with the total volume, with greater than 75% of the lobe volume contributed through inflation for typical lobes. The influence on planform shape and topographic cross-sectional profiles of total volume, source area and shape, topographic confinement, and sequential breakouts at the lobe margins, are all explored with the stochastic model. Each of these factors influences the overall lobe thickness and width. The model provides a means for assessing the relative importance of these processes through comparisons with field data. For the first time, Gaussian and parabolic functions are quantitatively fit to field measurements of pahoehoe lobes. Both functional forms provide adequate description of the cross-sectional flow shapes. When comparing simulated lobes to field data, sequential breakouts at the lobe margins are found to be an important process controlling the final topographic distribution of observed pahoehoe lobes.

modeling↗

NASA NTRSDate not supplied

Magnetic Mapping in the Inner Magnetosphere using Kamodo

Many models require specialized access and interpolation schemes to effectively extract and interpolate their outputs. In particular, the Block-Adaptive Tree Solarwind Roe Upwind Scheme (BATSRUS) component of the Space Weather Modeling Framework (SWMF) requires Kamodo to take advantage of its block-based adaptive grid structure, and the Lyon-Fedder Mobarry magnetosphere model (or its successor GAMERA) needs a scheme that appreciates the distorted spherical arrangement of grid vertices on a non-orthogonal grid. With the flythrough layer developed by Ringuette et al. (SH42E-2337), the underlying model readers have been adapted to use multiple time steps in a single Python session to perform 4- dimensional interpolations in time and space. Kamodo now utilizes lazy interpolation that loads data only when needed. We present the successful integration of SWMF/BATSRUS magnetosphere access and interpolation into the new 4D Kamodo framework utilizing an external library of C code. Through function composition, Kamodo facilitates the calculation of derived quantities and the transformation of positions and vectors into different coordinate systems. This work is a significant step towards performing field line tracing in Kamodo with SWMF magnetosphere outputs.

Lutz Rastaetter↗

NASA NTRS1988

Spatio-temporal adaptation algorithm for two-dimensional reacting flows

A spatio-temporal adaptive algorithm for solving the unsteady Euler equations with chemical source terms is presented. Quadrilateral cells are used in two spatial dimensions which allow for embedded meshes tracking moving flow features with spatially varying time-steps which are multiples of global minimum time-steps. Blast wave interactions corresponding to a perfect gas (frozen) and a Lighthill dissociating gas (nonequilibrium) are considered for circular arc cascade and 90 degree bend duct geometries.

Pervaiz, Mehtab M.↗

DOE OSTI2022

Weighted relaxation for multigrid reduction in time

Current trends in computer architectures now mean that faster computation speed must come primarily from increased concurrency, not faster clock speeds, which are stagnating. Thus, this situation creates bottlenecks for serial algorithms, including the well-known bottleneck for sequential time-integration, where each individual time-value (i.e., time-step) is computed sequentially. One approach to alleviate this and achieve parallelism in time is with multigrid. Here, in this work, we consider multigrid-reduction-in-time (MGRIT), a multilevel method applied to the time dimension that computes multiple time-steps in parallel. Like all multigrid methods, MGRIT relies on the complementary relationship between relaxation on a fine-grid and a correction from the coarse grid to solve the problem. All current MGRIT implementations are based on unweighted-Jacobi relaxation; here we introduce the concept of weighted relaxation to MGRIT. We derive new convergence bounds for weighted relaxation, and use this analysis to guide the selection of relaxation weights. Numerical results then demonstrate that by choosing appropriate non-unitary relaxation weights, one can achieve faster convergence rates and lower iteration counts for MGRIT when compared with unweighted relaxation. In most cases, weighted relaxation yields a 10%–20% saving in iterations, which is significant when using large high-performance computers. For A-stable integration schemes, results also illustrate that under-relaxation can restore convergence in some cases where unweighted relaxation is not convergent.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package

Collective variable (CV)-based enhanced sampling techniques are widely used today for accelerating barrier-crossing events in molecular simulations. A class of these methods, which includes temperature accelerated molecular dynamics (TAMD)/driven-adiabatic free energy dynamics (d-AFED), unified free energy dynamics (UFED), and temperature accelerated sliced sampling (TASS), uses an extended variable formalism to achieve quick exploration of conformational space. These techniques are powerful, as they enhance the sampling of a large number of CVs simultaneously compared to other techniques. Extended variables are kept at a much higher temperature than the physical temperature by ensuring adiabatic separation between the extended and physical subsystems and employing rigorous thermostatting. Here, in this work, we present a computational platform to perform extended phase space enhanced sampling simulations using the open-source molecular dynamics engine OpenMM. The implementation allows users to have interoperability of sampling techniques, as well as employ state-of-the-art thermostats and multiple time-stepping. This work also presents protocols for determining the critical parameters and procedures for reconstructing high-dimensional free energy surfaces. As a demonstration, we present simulation results on the high dimensional conformational landscapes of the alanine tripeptide in vacuo, tetra-N-methylglycine (tetra-sarcosine) peptoid in implicit solvent, and the Trp-cage mini protein in explicit water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Reduction of the effects of the communication delays in scientific algorithms on message passing MIMD architectures

The efficient implementation of algorithms on multiprocessor machines requires that the effects of communication delays be minimized. The effects of these delays on the performance of a model problem on a hypercube multiprocessor architecture is investigated and methods are developed for increasing algorithm efficiency. The model problem under investigation is the solution by red-black Successive Over Relaxation YOUN71 of the heat equation; most of the techniques described here also apply equally well to the solution of elliptic partial differential equations by red-black or multicolor SOR methods. Methods for reducing communication traffic and overhead on a multiprocessor are identified and results of testing these methods on the Intel iPSC Hypercube reported. Methods for partitioning a problem's domain across processors, for reducing communication traffic during a global convergence check, for reducing the number of global convergence checks employed during an iteration, and for concurrently iterating on multiple time-steps in a time-dependent problem. Empirical results show that use of these models can markedly reduce a numewrical problem's execution time.

Saltz, J. H.↗

NASA NTRS1987

Multigrid solution of inviscid transonic flow through rotating blade passages

A fast Euler solver for three dimensional inviscid transonic flow in rotating domains is described. The time dependent Euler equations are discretized spatially with finite volumes, and are advanced temporally with a multiple stage time stepping scheme. A dramatic increase in the rate of convergence for steady solutions is achieved with a multigrid algorithm that employs the multistage scheme as its smoothing procedure. The effectiveness of the multistage scheme as a multigrid driver is enhanced by the utilization of analytically determined combinations of the governing parameters.

Smith, Wayne A.↗

NASA NTRS1984

Analysis of inviscid and viscous flows in cascades with an explicit multiple-grid algorithm

A rapid technique is used for calculating inviscid and viscous flows in turbomachinery cascades. The Euler and thin-layer Navier-Stokes equations are solved using the original explicit MacCormack algorithm. The Baldwin-Lomax eddy viscosity model is used for turbulent flows. Convergence to a steady state is accelerated by use of a variable time-step and a multiple-grid scheme. Computer time is reduced through vectorization. Details of the numerical method are presented along with computed results for two low-speed wind tunnel turning vanes, a space shuttle fuel pump turbine rotor, and a supersonic inflow compressor rotor. The method can predict subtle viscous flow phenomena in cascades and is fast enough to be used as a design tool.

Chima, R. V.↗

NASA NTRS1984

Analysis of inviscid and viscous flows in cascades with an explicit multiple-grid algorithm

Chima, R. V.↗

DOE OSTI2026

Efficient and flexible multirate temporal adaptivity

In this work we present two new families of multirate time step adaptivity controllers, that are designed to work with embedded multirate infinitesimal (MRI) time integration methods for adapting time steps when solving problems with multiple time scales. We compare these controllers against competing approaches on two benchmark problems, showing that the proposed methods offer dramatically improved performance and flexibility. The combination of embedded MRI methods and the proposed controllers enable adaptive simulations of problems with a potentially arbitrary number of time scales, achieving high accuracy while maintaining low computational cost. Additionally, we introduce a new set of embeddings for the family of explicit multirate exponential Runge–Kutta (MERK) methods of orders 2 through 5, resulting in the first-ever fifth-order embedded MRI method. Finally, we compare the performance of a wide range of embedded MRI methods on our benchmark problems to provide guidance on how to select an appropriate MRI method and multirate controller.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

A Data Parallel Multizone Navier-Stokes Code

We have developed a data parallel multizone compressible Navier-Stokes code on the Connection Machine CM-5. The code is set up for implicit time-stepping on single or multiple structured grids. For multiple grids and geometrically complex problems, we follow the "chimera" approach, where flow data on one zone is interpolated onto another in the region of overlap. We will describe our design philosophy and give some timing results for the current code. The design choices can be summarized as: 1. finite differences on structured grids; 2. implicit time-stepping with either distributed solves or data motion and local solves; 3. sequential stepping through multiple zones with interzone data transfer via a distributed data structure. We have implemented these ideas on the CM-5 using CMF (Connection Machine Fortran), a data parallel language which combines elements of Fortran 90 and certain extensions, and which bears a strong similarity to High Performance Fortran (HPF). One interesting feature is the issue of turbulence modeling, where the architecture of a parallel machine makes the use of an algebraic turbulence model awkward, whereas models based on transport equations are more natural. We will present some performance figures for the code on the CM-5, and consider the issues involved in transitioning the code to HPF for portability to other parallel platforms.

Jespersen, Dennis C.↗

DOE OSTI2021

Pulse Energy and Pulse Duration Effects in the Ionization and Fragmentation of Iodomethane by Ultraintense Hard X Rays

The interaction of intense femtosecond x-ray pulses with molecules sensitively depends on the interplay between multiple photoabsorptions, Auger decay, charge rearrangement, and nuclear motion. Here, we report on a combined experimental and theoretical study of the ionization and fragmentation of iodomethane (CH 3 I) by ultraintense (~10 19 W/cm 2 ) x-ray pulses at 8.3 keV, demonstrating how these dynamics depend on the x-ray pulse energy and duration. We show that the timing of multiple ionization steps leading to a particular reaction product and, thus, the product’s final kinetic energy, is determined by the pulse duration rather than the pulse energy or intensity. While the overall degree of ionization is mainly defined by the pulse energy, our measurement reveals that the yield of the fragments with the highest charge states is enhanced for short pulse durations, in contrast to earlier observations for atoms and small molecules in the soft x-ray domain. Finally, we attribute this effect to a decreased charge transfer efficiency at larger internuclear separations, which are reached during longer pulses.

36 MATERIALS SCIENCE↗

NASA NTRS2005

Sol-Gel Process for Making Pt-Ru Fuel-Cell Catalysts

A sol-gel process has been developed as a superior alternative to a prior process for making platinum-ruthenium alloy catalysts for electro-oxidation of methanol in fuel cells. The starting materials in the prior process are chloride salts of platinum and ruthenium. The process involves multiple steps, is time-consuming, and yields a Pt-Ru product that has relatively low specific surface area and contains some chloride residue. Low specific surface area translates to incomplete utilization of the catalytic activity that might otherwise be available, while chloride residue further reduces catalytic activity ("poisons" the catalyst). In contrast, the sol-gel process involves fewer steps and less time, does not leave chloride residue, and yields a product of greater specific area and, hence, greater catalytic activity. In this sol-gel process (see figure), the starting materials are platinum(II) acetylacetonate [Pt(C5H7O2)2, also denoted Pt-acac] and ruthenium(III) acetylacetonate [Ru(C5H7O2)3, also denoted Ru-acac]. First, Pt-acac and Ru-acac are dissolved in acetone at the desired concentrations (typically, 0.00338 moles of each salt per 100 mL of acetone) at a temperature of 50 C. A solution of 25 percent tetramethylammonium hydroxide [(CH3)4NOH, also denoted TMAH] in methanol is added to the Pt-acac/Ruacac/ acetone solution to act as a high-molecular-weight hydrolyzing agent. The addition of the TMAH counteracts the undesired tendency of Pt-acac and Ru-acac to precipitate as separate phases during the subsequent evaporation of the solvent, thereby helping to yield a desired homogeneous amorphous gel. The solution is stirred for 10 minutes, then the solvent is evaporated until the solution becomes viscous, eventually transforming into a gel. The viscous gel is dried in air at a temperature of 170 C for about 10 hours. The dried gel is crushed to make a powder that is the immediate precursor of the final catalytic product. The precursor powder is converted to the final product in a controlled-atmosphere heat treatment. Desirably, the final product is a phase-pure (Pt phase only) Pt-Ru powder with a high specific surface area. The conditions of the controlled- atmosphere heat are critical for obtaining the aforementioned desired properties. A typical heat treatment that yields best results for a catalytic alloy of equimolar amounts of Pt and Ru consists of at least two cycles of heating to a temperature of 300 C and holding at 300 C for several hours, all carried out in an atmosphere of 1 percent O2 and 99 percent N2. The resulting powder consists of crystallites with typical linear dimensions of <10 nm. Tests have shown that the powder is highly effective in catalyzing the electro-oxidation of methanol.

Narayanan, Sekharipuram↗

DOE OSTI2023

Extremely large pressure swing adsorption processes for flue gas treatment

The current disclosure provides systems and methods for multiple beds undergoing a feed step at the same time with the same feed flow rate and multiple beds undergoing a light reflux step at the same time with the same light reflux flow rate to process a gas stream in a multi-bed, multi-unit vacuum swing adsorption (VSA) process using reasonably sized beds.

Ritter, James A.↗

NASA NTRS1989

A Transient Response Method for Linear Coupled Substructures

A method is presented for determining the transient response of a discrete coordinate model of a linear structural system composed of substructures. The method is applicable to systems consisting of any number of substructures, both determinate and indeterminate interface boundaries, and any topological arrangement of the substructures. The method is simple to implement from a computational point of view because the equations of motion of each of the substructures are solved independently, and the interface boundary compatibility conditions are enforced at each integration time step by a matrix multiplication. The method is demonstrated for a structural system consisting of two beam segments and acted upon by a time dependent force. The numerical results from the demonstration problem validates the accuracy of the method. The application of this method to structural systems with changing interface boundary conditions between substructures is discussed.

Admire, J. R.↗

NASA NTRS1994

A Navier-Strokes Chimera Code on the Connection Machine CM-5: Design and Performance

We have implemented a three-dimensional compressible Navier-Stokes code on the Connection Machine CM-5. The code is set up for implicit time-stepping on single or multiple structured grids. For multiple grids and geometrically complex problems, we follow the 'chimera' approach, where flow data on one zone is interpolated onto another in the region of overlap. We will describe our design philosophy and give some timing results for the current code. A parallel machine like the CM-5 is well-suited for finite-difference methods on structured grids. The regular pattern of connections of a structured mesh maps well onto the architecture of the machine. So the first design choice, finite differences on a structured mesh, is natural. We use centered differences in space, with added artificial dissipation terms. When numerically solving the Navier-Stokes equations, there are liable to be some mesh cells near a solid body that are small in at least one direction. This mesh cell geometry can impose a very severe CFL (Courant-Friedrichs-Lewy) condition on the time step for explicit time-stepping methods. Thus, though explicit time-stepping is well-suited to the architecture of the machine, we have adopted implicit time-stepping. We have further taken the approximate factorization approach. This creates the need to solve large banded linear systems and creates the first possible barrier to an efficient algorithm. To overcome this first possible barrier we have considered two options. The first is just to solve the banded linear systems with data spread over the whole machine, using whatever fast method is available. This option is adequate for solving scalar tridiagonal systems, but for scalar pentadiagonal or block tridiagonal systems it is somewhat slower than desired. The second option is to 'transpose' the flow and geometry variables as part of the time-stepping process: Start with x-lines of data in-processor. Form explicit terms in x, then transpose so y-lines of data are in-processor. Form explicit terms in y, then transpose so z-lines are in processor. Form explicit terms in z, then solve linear systems in the z-direction. Transpose to the y-direction, then solve linear systems in the y-direction. Finally transpose to the x direction and solve linear systems in the x-direction. This strategy avoids inter-processor communication when differencing and solving linear systems, but requires a large amount of communication when doing the transposes. The transpose method is more efficient than the non-transpose strategy when dealing with scalar pentadiagonal or block tridiagonal systems. For handling geometrically complex problems the chimera strategy was adopted. For multiple zone cases we compute on each zone sequentially (using the whole parallel machine), then send the chimera interpolation data to a distributed data structure (array) laid out over the whole machine. This information transfer implies an irregular communication pattern, and is the second possible barrier to an efficient algorithm. We have implemented these ideas on the CM-5 using CMF (Connection Machine Fortran), a data parallel language which combines elements of Fortran 90 and certain extensions, and which bears a strong similarity to High Performance Fortran. We make use of the Connection Machine Scientific Software Library (CMSSL) for the linear solver and array transpose operations.

Jespersen, Dennis C.↗

DOE OSTI2023

Spatio-Temporal Surrogates for Interaction of a Jet with High Explosives: Part II - Clustering Extremely High-Dimensional Grid-Based Data

Building an accurate surrogate model for the spatio-temporal outputs of a computer simulation is a challenging task. A simple approach to improve the accuracy of the surrogate is to cluster the outputs based on similarity and build a separate surrogate model for each cluster. This clustering is relatively straightforward when the output at each time step is of moderate size. However, when the spatial domain is represented by a large number of grid points, numbering in the millions, the clustering of the data becomes more challenging. In this report, we consider output data from simulations of a jet interacting with high explosives. These data are available on spatial domains of different sizes, at grid points that vary in their spatial coordinates, and in a format that distributes the output across multiple files at each time step of the simulation. We first describe how we bring these data into a consistent format prior to clustering. Borrowing the idea of random projections from data mining, we reduce the dimension of our data by a factor of thousand, making it possible to use the iterative k-means method for clustering. We show how we can use the randomness of both the random projections, and the choice of initial centroids in k-means clustering, to determine the number of clusters in our data set. Our approach makes clustering of extremely high dimensional data tractable, generating meaningful cluster assignments for our problem, despite the approximation introduced in the random projections.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Tailoring optical response of MXene thin films

Due to their attractive optical properties, 2D MXenes have garnered interest in nanophotonic and optoelectronic applications. However, tuning their properties typically requires the iterative synthesis of MXenes with a specific set of properties, such as the absorption band position, electronic conductivity, and dielectric constant. We demonstrate how to tailor the optical properties of MXene thin films over a broad 1500-nm wavelength range by mixing different ratios of highly conductive Ti 3 C 2 T x with poorly conductive Nb 2 CT x . By changing the MXene film composition, the epsilon-near-zero (ENZ) point, where the optical properties transit from dielectric to metallic, was varied in the spectral range from 1.1 to 2.6 µm. Additionally, we observed a reduction in absorption in some compositions compared to the absorption of the pure MXene films. Compared to other methods, this approach enables simple and continual tuning of MXene optical properties without requiring multiple time-consuming synthesis steps.

2D materials↗