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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

A collision-selection rule for a particle simulation method suited to vector computers

A theory is developed for a selection rule governing collisions in a particle simulation of rarefied gas-dynamic flows. The selection rule leads to an algorithmic form highly compatible with fine grain parallel decomposition, allowing for efficient utilization of supercomputers having vector or massively parallel single instruction multiple data architectures. A comparison of shock-wave profiles obtained using both the selection rule and Bird's direct simulation Monte Carlo (DSMC) method show excellent agreement. The equation on which the selection rule is based is shown to be directly related to the time-counter procedure in the DSMC method. The results of several example simulations of representative rarefied flows are presented, for which the number of particles used ranged from 10 to the 6th to 10 to the 7th demonstrating the greatly improved computational efficiency of the method.

Baganoff, D.↗
NASA NTRS1993

Models of thermal relaxation mechanics for particle simulation methods

A comparative study is conducted of the simulation of molecular vibrational relaxation in rarefied flows by means of existing models and a novel phenomenological microscopic model. This improved technique iterates between translation-rotation and rotation-vibration exchanges; equilibrium is in this way promoted if the model for the latter process is compatible with quantized oscillators. The iteration-equipartition model retains computational simplicity and promotes thermal equilibrium, even in the case of nondegenerate anharmonic quantized oscillators and multispecies gas mixtures.

Haas, Brian L.↗
DOE OSTI2018

A simulation method for the phase diagram of complex fluid mixtures

We present that the phase behavior of complex fluid mixtures is of continuing interest, but obtaining the phase diagram from computer simulations can be challenging. In the Gibbs ensemble method, for example, each of the coexisting phases is simulated in a different cell, and ensuring the equality of chemical potentials of all components requires the transfer of molecules from one cell to the other. For complex fluids such as polymers, successful insertions are rare. An alternative method is to simulate both coexisting phases in a single simulation cell, with an interface between them. The challenge here is that the interface position moves during the simulation, making it difficult to determine the concentration profile and coexisting concentrations. In this work, we propose a new method for single cell simulations that uses a spatial concentration autocorrelation function to (spatially) align instantaneous concentration profiles from different snapshots. This allows one to obtain average concentration profiles and hence the coexisting concentrations. We test the method by calculating the phase diagrams of two systems: the Widom-Rowlinson model and the symmetric blends of freely jointed polymer molecules for which phase diagrams from conventional methods are available. Excellent agreement is found, except in the neighborhood of the critical point where the interface is broad and finite size effects are important. Finally, the method is easy to implement and readily applied to any mixture of complex fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Dynamic induced softening in frictional granular materials investigated by discrete-element-method simulation

A granular system composed of frictional glass beads is simulated here using the discrete element method. The intergrain forces are based on the Hertz contact law in the normal direction with frictional tangential force. The damping due to collision is also accounted for. Systems are loaded at various stresses and their quasistatic elastic moduli are characterized. Each system is subjected to an extensive dynamic testing protocol by measuring the resonant response to a broad range of ac drive amplitudes and frequencies via a set of diagnostic strains. The system, linear at small ac drive amplitudes, has resonance frequencies that shift downward (i.e., modulus softening) with increased ac drive amplitude. Detailed testing shows that the slipping contact ratio does not contribute significantly to this dynamic modulus softening, but the coordination number is strongly correlated to this reduction. This suggests that the softening arises from the extended structural change via break and remake of contacts during the rearrangement of bead positions driven by the ac amplitude.

58 GEOSCIENCES↗
DOE OSTI2017

Multiscale models and stochastic simulation methods for computing rare but key binding events in cell biology

The main difficulty in simulating diffusion processes at a molecular level in cell microdomains is due to the multiple scales involving nano- to micrometers. Few to many particles have to be simulated and simultaneously tracked while there are exploring a large portion of the space for binding small targets, such as buffers or active sites. Bridging the small and large spatial scales is achieved by rare events representing Brownian particles finding small targets and characterized by long-time distribution. These rare events are the bottleneck of numerical simulations. A naive stochastic simulation requires running many Brownian particles together, which is computationally greedy and inefficient. Solving the associated partial differential equations is also difficult due to the time dependent boundary conditions, narrow passages and mixed boundary conditions at small windows. We present here two reduced modeling approaches for a fast computation of diffusing fluxes in microdomains. The first approach is based on a Markov mass-action law equations coupled to a Markov chain. The second is a Gillespie's method based on the narrow escape theory for coarse-graining the geometry of the domain into Poissonian rates. The main application concerns diffusion in cellular biology, where we compute as an example the distribution of arrival times of calcium ions to small hidden targets to trigger vesicular release.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Viscous simulation method for unsteady flows past multicomponent configurations

The present algorithm for the numerical simulation of flows about complex configurations (whose multiple and nonsimilar components have arbitraty geometries) employs a hybridization of the domain decomposition techniques for grid generation as well as to reduce computer-memory requirements. A fully vectorized, finite-volume, upwind-biased, approximately factored multigrid method is used to solve 3D Reynolds-averaged unsteady and compressible Navier-Stokes equations simulating supersonic flows past an ogive-nose-cylinder near or within a cavity. The time-averaged surface pressures obtained compare favorably with the wind tunnel data.

Fouladi, Kamran↗
DOE OSTI2024

Orbital-Free Quantum Simulation Methods for Application to Warm Dense Matter (Final Technical Report)

Predictive simulations for prediction of condensed system behavior in state conditions far from ambient is increasingly crucial to DOE priorities. Warm dense matter (WDM) is the paradigm: temperature T > 1-15 eV, pressures P to 1 Mbar or greater. Experiments under such state conditions are difficult and costly. We summarize work driven by the need and opportunity to make free-energy density functional theory (DFT) as powerful a tool for ab initio simulation of matter under such extreme conditions as ground state DFT is for ordinary matter Advancing orbital-free DFT (OF-DFT) to eliminate the Kohn-Sham (KS) scaling bottleneck in such simulations is the other priority. The concurrent challenge for both goals is the intrinsic complexity of WDM. We summarize 15 years of successes and major progress on (1) free energy exchange-correlation functionals; (2) non-interacting free energy functionals (counterpart to T=0 Kohn-Sham kinetic energy density functionals); (3) rigorous results and constraints for free-energy DFT; (4) software for free energy DFT calculations in both conventional Kohn-Sham and OF-DFT form; (5) de-orbitalization of advanced orbital-dependent ground state functionals for use in OF-DFT; (6) demonstration calculations; (7) ancillary achievements (e.g. major review articles, secondary explorations motivated by primary goals).

36 MATERIALS SCIENCE↗
NASA NTRS1991

Analysis of digital matched filtering schemes for digital receiver applications using simulation methods

The next generation of digital receivers for NASA's Deep Space Network is composed of in-phase and quadrature-phase channels. The authors have modeled and simulated a quadrature-phase baseband channel that includes a low-pass filter and a digital matched filter. The simulation is used to study the performance of the three schemes of digital matched filtering that use digital weighted integrate-and-dump filters. Using three methods for calculating the near-optimum matched filter weight coefficients, the simulation results are analyzed for the NRZ and Manchester data formats. The performances of the digital matched filters are studied in the presence of a timing error between the demodulated symbols and the integrate-and-dump filters.

Gevargiz, J. M.↗
DOE OSTI2022

Modeling Dust Production, Growth, and Destruction in Reionization-era Galaxies with the CROC Simulations: Methods and Parameter Exploration

We introduce a model for the explicit evolution of interstellar dust in a cosmological galaxy formation simulation. We post-process a simulation from the Cosmic Reionization on Computers project, integrating an ordinary differential equation for the evolution of the dust-to-gas ratio along pathlines in the simulation sampled with a tracer particle technique. This model incorporates the effects of dust grain production in asymptotic giant branch star winds and supernovae, grain growth due to the accretion of heavy elements from the gas phase of the interstellar medium, and grain destruction due to thermal sputtering in the high-temperature gas of supernova remnants due to thermal sputtering. A main conclusion of our analysis is the importance of a carefully chosen dust destruction model, for which different reasonable parameterizations can predict very different values at the ∼100 pc resolution of the interstellar medium (ISM) in our simulations. We run this dust model on the single most massive galaxy in a 10 h$^{−1}$ comoving megaparsec box, which attains a stellar mass of ∼2 × 10$^{9}$ M $_{⊙}$ by z = 5. We find that the model is capable of reproducing dust masses and dust-sensitive observable quantities broadly consistent with existing data from high-redshift galaxies. The total dust mass in the simulated galaxy is somewhat sensitive to parameter choices for the dust model, especially the timescale for grain growth due to accretion in the ISM. Consequently, observable quantity observations that can constrain galaxy dust masses at these epochs are potentially useful for placing constraints on dust physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Hybrid method simulations of a soft x-ray beamline

A wavefront propagation analysis of a soft X-ray beamline using the HYBRID method is reported. All elements of the beamline: the energy dependence of the insertion device emission, the beamline mirrors and their measured figure errors, the variable-line-spacing grating and its measured figure error, and several exit slit settings, are included in the simulations. The analysis of the propagated undulator radiation through the beamline at two slightly different deflection parameter values demonstrates that, within the beamline angular acceptance and when the monochromator is tuned to the same energy, the flux is higher when the undulator is tuned to slightly higher energy than that of the monochromator. The energy resolution determined from the FWHM of the energy bandwidth transmitted through the exit slit is narrower when the undulator is tuned to higher energy than the monochromator. This is not the case when the resolution is based on the standard deviation of the transmitted energy band. The diffraction effects due to the exit slit size and their consequence on the spot size at the sample position are investigated for a few photon energies.

beamline↗
DOE OSTI2018

Atomistic simulation methods for long-time dynamics in materials for nuclear energy systems

Many important processes in materials systems are intrinsically atomistic in nature but involve time scales that span many orders of magnitude, thus exceeding what can be directly simulated using molecular dynamics. This is especially true for materials in nuclear energy applications, in which defects created by collision cascades on the femtosecond-picosecond time scale cause microstructural changes that continue to evolve for years, in many cases leading to failure of the material. In this chapter, we review atomistic methods for reaching long time scales in systems like these. These accelerated molecular dynamics and adaptive kinetic Monte Carlo methods exploit the infrequent-event nature of the diffusive events that comprise this long-time evolution. In favorable cases, these methods can predict state-to-state evolution that approximates what would result from an extremely long molecular dynamics simulation, and the most accurate of the methods can do this to arbitrary accuracy. We present some examples of applications of these methods to problems relevant to nuclear energy materials, the subject of this volume. We then discuss situations that are difficult for the methods, causing them to be less efficient, and we conclude with a short list of the most pressing issues in the further development of these approaches to make them as powerful and predictive as possible for realistic problems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hierarchical Phenomena in Multicomponent Liquids: Simulation Methods, Analysis, Chemistry

Complex, multicomponent, solutions have often been studied solely through the lens of specific applications of interest. Yet advances to both simulation methodologies (enhanced sampling, etc.) and analysis techniques (network analysis algorithms and others), are creating a trove of data that reveal transcending characteristics across vast compositional phase space. This perspective discusses technical considerations of the reliable and accurate simulations of complex solutions, followed by the advances to analysis algorithms that elucidate coupling of different length and timescale behavior (hierarchical phenomena). The different manifestations of hierarchical phenomena are presented across an array of solution environments, emphasizing fundamental and ongoing science questions. With a more advanced molecular understanding in hand, a quintessential application (solvent extraction) is discussed, where significant opportunities exist to re-imagine the technical scope of an established technology.

Servis, Michael J.↗
NASA NTRSDate not supplied

Wall-Modeled Large Eddy Simulation Method for Unstructured-Grid Navier-Stokes Solvers

This paper reports on the implementation and assessment of a Wall-Modeled Large-Eddy Simulation (WMLES) methodology in an unstructured-grid, node-centered flow solver, FUN3D that is developed and supported at the NASA Langley Research Center. Finite-volume (FV) and finite-element (FE) discretization schemes considered in the study provide formal second-order spatial accuracy. Large-Eddy Simulations (LES) resolve large-scale turbulent-flow features and filter out small-scale effects using the Vreman subgrid-scale model. At solid-wall boundaries, a shear-stress model is employed to provide a proper boundary-flux closure. The nonlinear equations are integrated in time using either an optimized backward difference formula or an implicit multistage Runge-Kutta temporal scheme. The implicit equations at each time step are solved by strong nonlinear iteration schemes. WMLES demonstrations are shown for two high-lift configurations, namely, the McDonnell Douglas 30P30N multielement airfoil and a NASA High-Lift Common Research Model. Results show that the WMLES approaches implemented in the FV and FE discretization methods produce consistent solutions and are capable of capturing key aerodynamic characteristics and flow structures for high-lift configurations at a wide range of angles of attack including maximum-lift conditions. In the 30P30N example, correct trends in the variations of integrated aerodynamic forces and moments, surface pressure distributions, and boundary-layer profiles are captured as the Reynolds number is increased.

CFD; turbulence modeling; High-Lift flow simulatio↗
DOE OSTI2023

Revisiting Power Systems Time-Domain Simulation Methods and Models

The changing nature of power systems dynamics is challenging present practices related to modeling and study of system-level dynamic behavior. While developing new techniques and models to handle the new modeling requirements, it is also critical to review some of the terminology used to describe existing simulation approaches and the embedded assumptions. This article provides a first-principles review of the simplifications and transformations commonly used in the formulation of time-domain simulation models. It introduces a taxonomy and classification of time-domain simulation models depending on their frequency bandwidth, network representation, and software availability. Furthermore, it focuses on the fundamental aspects of averaging techniques, and model reduction approaches that result in modeling choices, and discusses the associated challenges and opportunities of applying these methods in systems with large shares of Inverter Based Resources (IBRs). The article concludes with an illustrative simulation that compares the trajectories of an IBR-dominated system.

behavioral sciences↗
DOE OSTI2017

Comprehensive Evaluation of Fast-Response, Reynolds-Averaged Navier–Stokes, and Large-Eddy Simulation Methods Against High-Spatial-Resolution Wind-Tunnel Data in Step-Down Street Canyons

Three computational fluid dynamics (CFD) methods with different levels of flow-physics modelling are comprehensively evaluated against high-spatial-resolution wind-tunnel velocity data from step-down street canyons (i.e., a short building downwind of a tall building). The first method is a semi-empirical fast-response approach using the Quick Urban Industrial Complex (QUIC-URB) model. The second method solves the Reynolds-averaged Navier–Stokes (RANS) equations, and the third one utilizes a fully-coupled fluid-structure interaction large-eddy simulation (LES) model with a grid-turbulence inflow generator. Unlike typical point-by-point evaluation comparisons, here the entire two-dimensional wind-tunnel dataset is used to evaluate the dynamics of dominant flow topological features in the street canyon. Each CFD method is scrutinized for several geometric configurations by varying the downwind-to-upwind building-height ratio (H d /H u ) and street canyon-width to building-width aspect ratio (S / W) for inflow winds perpendicular to the upwind building front face. Disparities between the numerical results and experimental data are quantified in terms of their ability to capture flow topological features for different geometric configurations. Ultimately, all three methods qualitatively predict the primary flow topological features, including a saddle point and a primary vortex. But, the secondary flow topological features, namely an in-canyon separation point and secondary vortices, are only well represented by the LES method despite its failure for taller downwind building cases. Misrepresentation of flow-regime transitions, exaggeration of the coherence of recirculation zones and wake fields, and overestimation of downwards vertical velocity into the canyon are the main defects in QUIC-URB, RANS and LES results, respectively. All three methods underestimate the updrafts and, surprisingly, QUIC-URB outperforms RANS for the streamwise velocity component, while RANS is superior to QUIC-URB for the vertical velocity component in the street canyon.

58 GEOSCIENCES↗
DOE OSTI2018

SELF-LIMITING TRANSIENT PULSE SIMULATION METHOD EXHIBITING TIME LAG PHENOMENON USING MAMMOTH

Coupling of multi-physics and multi-scale allows the exploration of phenomenon not previously studied with high fidelity. The heat diffusion time lag in TREAT-like fuel requires both multi-physics and multi-scale coupling to model the full transient behavior. The reactor physics code MAMMOTH, which has the ability to couple the heat conduction equation and the neutron diffusion equation, simulated a self-limiting transient pulse meeting these requirements. The MOOSE MultiApp system allowed the coupling of many micro-scale simulations with a single macro-scale simulation. The micro-scale geometry was a 0.0044 cm diameter UO2 fuel grain surrounded by a graphite moderator. The macro-scale geometry was a homogeneous fuel with the same isotope ratio of the micro-scale material surrounded by a graphite reflector. Two temperature-dependent two energy group cross-section libraries were computed using Serpent 2 for use in MAMMOTH. Both the homogeneous unit cell and heterogeneous unit cell cross-section library had infinite reactor boundary conditions. The macro-scale simulation had finite boundary conditions. By varying the feedback temperature, macro or micro, given to the cross-sections, the effect of the time lag was explored using a Picard coupling method. The time lag increases the peak power density by 9 % to 10 % and the energy deposited by 8 % to 9 %. The effect of differing grain and moderator temperature at the micro-scale was also explored showing differences in time lag behavior. Future research will improve the fidelity of the method through representative macro-scale geometries, temperature-dependent cross-sections, and greater energy group resolution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗