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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Distributed Macroscopic Traffic Simulation with Open Traffic Models

This paper presents OTM-MPI, an extension of the Open Traffic Models platform (OTM) for running macroscopic traffic simulations in high-performance computing environments. OTM-MPI represents the first open-source, distributed-memory, macroscopic simulation model developed for modern high performance parallel machines and large networks. Macroscopic simulations are appropriate for studying regional traffic scenarios when aggregate trends are of interest, rather than individual vehicle traces. They are also appropriate for studying the routing behavior of classes of vehicles, such as app-informed vehicles. The network partitioning was performed with METIS. Inter-process communication was done with MPI (message-passing interface). Results are provided for two networks: one realistic network which was obtained from Open Street Maps for Chattanooga, TN, and another larger synthetic grid network. The software recorded a speedups of 198x using 256 cores for Chattanooga, and 475x with 1,024 cores for the synthetic network.

macro-scopic traffic simulation↗
DOE OSTI2018

Simulated building energy demand biases resulting from the use of representative weather stations

Numerical building models are typically forced with weather data from a limited number of “representative cities” or weather stations representing different climate regions. The use of representative weather stations reduces computational costs, but often fails to capture spatial heterogeneity in weather that may be important for simulations aimed at understanding how building stocks respond to a changing climate. We quantify the potential reduction in bias from using an increasing number of weather stations over the western U.S. The approach is based on deriving temperature and load time series using incrementally more weather stations, ranging from 8 to roughly 150, to capture weather across different seasons. Using 8 stations, one from each climate zone, across the western U.S. results in an average absolute summertime temperature bias of 7.2°F with respect to a spatially-resolved gridded dataset. The mean absolute bias drops to 2.8°F using all available weather stations. Temperature biases of this magnitude could translate to absolute summertime mean simulated load biases as high as 13.8%, a significant error for capacity expansion planners who may use these types of simulations. Increasing the size of the domain over which biases are calculated reduces their magnitude as positive and negative biases may cancel out. Using 8 representative weather stations can lead to a 20-40% overestimation of peak building loads during both summer and winter. Using weather stations close to population centers reduces both mean and peak load biases. This approach could be used by others designing aggregate building simulations to understand the sensitivity to their choice of weather stations used to drive the models.

Burleyson, Casey D.↗
DOE OSTI2021

Higher-order particle representation for particle-in-cell simulations

In this paper we present an alternative approach to the representation of simulation particles for unstructured electrostatic and electromagnetic PIC simulations. In our modified PIC algorithm we represent particles as having a smooth shape function limited by some specified finite radius, r 0 . A unique feature of our approach is the representation of this shape by surrounding simulation particles with a set of virtual particles with delta shape, with fixed offsets and weights derived from Gaussian quadrature rules and the value of r 0 . As the virtual particles are purely computational, they provide the additional benefit of increasing the arithmetic intensity of traditionally memory bound particle kernels. The modified algorithm is implemented within Sandia National Laboratories' unstructured EMPIRE-PIC code, for electrostatic and electromagnetic simulations, using periodic boundary conditions. We show results for a representative set of benchmark problems, including electron orbit, a transverse electromagnetic wave propagating through a plasma, numerical heating, and a plasma slab expansion. In this work, good error reduction across all of the chosen problems is achieved as the particles are made progressively smoother, with the optimal particle radius appearing to be problem-dependent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Macrovoid resolved simulations of transport through HPRO relevant membrane geometries

Modeling the transport properties such as diffusivity and permeability of high pressure reverse osmosis (HPRO) membranes is critical for the selection and manufacture of membranes suitable for operation under high pressure. These properties can be significantly affected by the changes in heterogeneous pore structures due to compaction. Here, the modeling platform presented in this work resolves the two scale porosity in HPRO relevant membranes. A synthetic membrane geometry is constructed based on available experimental visualizations of pore structures. The simulations directly capture the flow channeling that results from a combination of material properties and geometric features of the macrovoids. A parametric study is presented to account for the transition of flow characteristics from a material governed regime to a macrovoid governed regime. Permeability of the membrane is evaluated using the simulation data and compared with an existing model that scales with the square of tortuosity over a range of material properties. The model is found to perform well under a narrow range of tortuosity while deviating from the calculated permeabilities at extreme conditions. The effective permeability of the membrane is found to vary by at least two orders of magnitude between the two flow regimes. It is also observed that tortuosity is a bounded property with its upper limit determined by the macrovoid geometry. Consequently, the tortuosity based correlations fail near a flow regime that is mainly governed by the macrovoids. The modeled permeability can be more than an order of magnitude smaller than the simulation result. A new model based on flux-weighted porosity of a membrane is introduced and its correlation with tortuosity is studied. The model agrees with the simulated data as, in addition to tortuosity, it also accounts for the flux partition within and outside the flow channels. Such correlations enable extending the existing understanding of flow characteristics to enhance predictability of porous media models.

42 ENGINEERING↗
DOE OSTI2017

Standardization of accelerator irradiation procedures for simulation of neutron induced damage in reactor structural materials

Self-ion irradiation is widely used as a method to simulate neutron damage in reactor structural materials. Accelerator-based simulation of void swelling, however, introduces a number of neutron-atypical features which require careful data extraction and in some cases introduction of innovative irradiation techniques to alleviate these issues. We briefly summarize three such atypical features: defect imbalance effects, pulsed beam effects, and carbon contamination. The latter issue has just been recently recognized as being relevant to simulation of void swelling and is discussed here in greater detail. It is shown that carbon ions are entrained in the ion beam by Coulomb force drag and accelerated toward the target surface. Beam-contaminant interactions are modeled using molecular dynamics simulation. By applying a multiple beam deflection technique, carbon and other contaminants can be effectively filtered out, as demonstrated in an irradiation of HT-9 alloy by 3.5 MeV Fe ions.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Assessment of HRA method predictions against operating crew performance: Part II: Overall simulator data, HRA method predictions, and intra-method comparisons

This is the third in a series of four papers documenting two large-scale human reliability analysis (HRA) empirical studies – the International HRA Empirical Study and the US HRA Empirical Study. Here, the goal of the two studies was to develop an empirically-based understanding of the performance, strengths, and weaknesses of HRA methods by comparing HRA method predictions against actual operator performance in simulated accident scenarios on nuclear power plant (NPP) simulators. However, since in most cases only a single HRA team applied a given method in the International study, it was often difficult to separate analyst effects from variability in results related to the methods themselves. Since at least two HRA teams used each of the HRA methods in the US Study, intra-method comparisons were performed to identify method strengths and weaknesses independent of analyst specific effects where possible. This paper first summarizes the intra-method comparison results from the U.S. Study. Then, it discusses the reasons for the observed HRA predictive differences and the underlying methodological and guidance limitations that permitted the differences to arise. In the fourth paper, this information is combined wit h the results of the comparisons of method predictions to the actual crew data, from both the International and U.S. Studies, to develop the final conclusions about overall strengths and weaknesses of HRA methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Simulating a Mesoscale Convective System Using WRF with a New Spectral Bin Microphysics: Part 1: Hail vs Graupel

A modified Fast Spectral Bin Microphysics scheme (FSBM-2) embedded into the Weather Research and Forecasting Model (WRF) is used to simulate a mesoscale deep convective system observed during the Midlatitude Continental Convective Clouds Experiment (MC3E). FSBM-2 uses modified source codes as compared to the current FSBM (FSBM-1). In contrast to FSBM-1, FSBM-2 can simulate hail of several cm in diameter and includes additional processes such as spontaneous breakup of raindrops and aerosol regeneration by drop evaporation. It is shown that allowing large hail particles of diameters exceeding about 1 cm substantially increases the agreement between the simulated and observed squall-line structures both in the convective and stratiform regions. In contrast, if graupel particles are used to represent high-density hydrometeors in convective areas, the ratio of convective-to-stratiform areas diverges from the ratio seen in observations and maximum radar reflectivities are substantially underestimated. Analysis of snow size distributions in the stratiform area shows an important link between the ice crystals formed by homogeneous freezing in the convective area to ice particle number concentration in the stratiform region. Simulated raindrop size distributions in the stratiform area below the melting level from FSBM-2 show a good agreement with observations. The regeneration of CCN by droplet evaporation and detrainment of these CCN to the stratiform region increases the concentration of CCN there up to 8-9 km altitude; the additional CCN penetrate clouds and produce new droplets, leading to some convection intensification. Key words: Mesoscale convective systems (MCS), squall lines, spectral bin microphysics, large hail, in-cloud nucleation, size distributions of hydrometeors in MCS.

Shpund, Kobby↗
DOE OSTI2018

SQERT-T: alleviating kinetic Monte Carlo (KMC)-stiffness in transient KMC simulations [SQERT-T: Alleviating KMC-stiffness in Transient Kinetic Monte Carlo Simulations]

Lattice based kinetic Monte Carlo (KMC) is often used for simulating the dynamics of systems at a supramolecular scale, based on molecular scale transitions. A common challenge in KMC simulations is rapid 'back-and-forth' reactions, which dominate the events executed during simulations and inhibit the ability for simulations to reach longer time scales. Such processes are fast frivolous processes (FFPs) and are one manifestation of a phenomenon referred to as KMC-stiffness. Here, an algorithm for staggered quasi-equilibrium rank-based throttling geared towards transient kinetics (SQERT-T) is presented. Within the SQERT-T methodology, a pace-restrictor reaction and an FFP floor are utilized along with throttling of the process transition rate constants to accelerate the KMC simulations while still retaining sufficient time resolution for sampling of the data. KMC simulations were performed for CO oxidation over RuO 2 (1 1 0) and over RuO 2 (1 1 1), and the results were compared to experimental data obtained using RuO 2 powders. The experiments and simulations were for transient conditions: the system was subjected to a temperature program which included temperatures in the range of 363 to 453 K. Furthermore, the timescales that were achieved during the KMC simulations in this study would not have been accessible without KMC acceleration, and were enabled by the use of SQERT-T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Advanced Modeling Fast Simulation Algorithms for Alternate Arm Converters

There is increasing interest in alternate arm converter (AAC) due to the fault-tolerant characteristics it could offer in high-voltage direct current (HVdc) systems. The simulation of AACs is important to assist with the design of hardware, control systems, and planning of power system expansions. However, simulation of AAC-HVdc using existing software takes a long time due to the presence of a large number of states and non-linear devices. An ultra-fast single-or multi-CPU simulation algorithm to simulate the AAC-HVdc system based on state-space models and using hybrid discretization algorithm with a relaxation technique that reduces the imposed computational burden is presented in this paper. The developed algorithm is validated with respect to reference PSCAD/EMTDC model.

Debnath, Suman↗
DOE OSTI2021

Composable Programming of Hybrid Workflows for Quantum Simulation

We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data structures and methods that enable programming of a broad variety of complex hybrid quantum simulation applications. The abstract core of our scheme is distilled from the analysis of the current quantum simulation algorithms. Subsequently, it allows a synthesis of new hybrid algorithms and workflows via the extension, specialization, and dynamic customization of the abstract core classes defined by our design. We implement our design scheme using the hardware-agnostic programming language QCOR into the QuaSiMo library. To validate our implementation, we test and show its utility on commercial quantum processors from IBM, running some prototypical quantum simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A Comparison of Classical and Aggregation-Based Algebraic Multigrid Preconditioners for High-Fidelity Simulation of Wind Turbine Incompressible Flows

This paper presents a comparison of parallel strong scaling performance of classical and aggregation algebraic multigrid (AMG) preconditioners in the context of wind turbine simulations. Fluid motion is governed by the incompressible Navier--Stokes equations, discretized in space with control-volume finite elements and in time with an inexact projection scheme using an implicit integrator. A discontinuous-Galerkin sliding-mesh algorithm captures rotor motion. The momentum equations are solved with iterative Krylov methods, preconditioned by symmetric Gauss--Seidel (SGS) in Trilinos and $\ell_1$ SGS in hypre. The mass-continuity equation is solved with GMRES preconditioned by AMG and can account for the majority of simulation time. Reducing this continuity solve time is crucial. Wind turbine simulations present two unique challenges for AMG preconditioned solvers: the computational meshes include strongly anisotropic elements, and mesh motion requires matrix reinitialization and computation of preconditioners at each time step. Detailed timing profiles are presented and analyzed, and best practices are discussed for both classical and aggregation-based AMG. Results are presented for simulations of two different wind turbines with up to 6 billion grid points on two different computer architectures. For moving mesh problems that require linear-system reinitialization, the well-established strategy of amortizing preconditioner setup costs over a large number of time steps to reduce the solve time is no longer valid. Instead, results show that faster time to solution is achieved by reducing preconditioner setup costs at the expense of linear-system solve costs. Standard smoothed aggregation with Chebyshev relaxation was found to perform poorly when compared with classical AMG in terms of solve time and robustness. However, plain aggregation was comparable to classical AMG.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Enabling Scalable VQE Simulation on Leading HPC Systems

Large-scale simulations of quantum circuits pose significant challenges, especially in the context of quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator, called NWQ-Sim, and demonstrate its capability to simulate large quantum chemistry problems on NERSC's Perlmutter supercomputer. Integrating NWQ-Sim with XACC, we have executed QPE and VQE algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources to advance quantum chemistry and other applications of near-term quantum devices.

Wang, Meng↗
DOE OSTI2017

Idealized Simulations of a Squall Line from the MC3E Field Campaign Applying Three Bin Microphysics Schemes: Dynamic and Thermodynamic Structure

The squall line event on May 20, 2011, during the Midlatitude Continental Convective Clouds (MC3E) field campaign has been simulated by three bin (spectral) microphysics schemes coupled into the Weather Research and Forecasting (WRF) model. Semi-idealized three-dimensional simulations driven by temperature and moisture profiles acquired by a radiosonde released in the pre-convection environment at 1200 UTC in Morris, Oklahoma show that each scheme produced a squall line with features broadly consistent with the observed storm characteristics. However, substantial differences in the details of the simulated dynamic and thermodynamic structure are evident. These differences are attributed to different algorithms and numerical representations of microphysical processes, assumptions of the hydrometeor processes and properties, especially ice particle mass, density, and terminal velocity relationships with size, and the resulting interactions between the microphysics, cold pool, and dynamics. This study shows that different bin microphysics schemes, designed to be conceptually more realistic and thus arguably more accurate than bulk microphysics schemes, still simulate a wide spread of microphysical, thermodynamic, and dynamic characteristics of a squall line, qualitatively similar to the spread of squall line characteristics using various bulk schemes. Future work may focus on improving the representation of ice particle properties in bin schemes to reduce this uncertainty and using the similar assumptions for all schemes to isolate the impact of physics from numerics.

Xue, Lulin↗
DOE OSTI2026

Data for Impact of Vertical and Seasonal Variation in Leaf Traits on Simulating Soybean Canopy Photosynthesis via 1D and 3D Modeling

Accurate modeling of photosynthesis is crucial for predicting crop productivity and quantifying the carbon cycle in agroecosystems. Leaf traits are essential inputs for modeling canopy photosynthesis. Yet, many existing models still use fixed plant functional type (PTF)-based values to parameterize leaf traits under a big-leaf or two-big-leaf assumption, neglecting their vertical profiles and seasonal changes. This simplification may introduce significant uncertainties in estimating gross primary productivity (GPP). In this study, we simulated soybean GPP and tested the effects of vertical and seasonal variation in three key leaf photosynthetic traits: the maximum carboxylation rate at 25 °C (Vcmax25), leaf chlorophyll content (LCC), and leaf mass per area (LMA) in the 1D-SCOPE and 3D-Helios models. Weekly field measurements were conducted during the growing season of 2024 to support the simulation. We designed ten leaf trait parameterization schemes by incorporating different combinations of vertical profiles and seasonal changes, while assuming homogeneous canopy architecture in both models. Our results revealed that Vcmax25 vertical and seasonal variation had the strongest influence on simulated GPP in both 1D and 3D models, while LCC and LMA effects were minimal. Particularly, the scheme with an empirically parameterized Vcmax25 profile achieved comparable performance to the scheme with the measured Vcmax25 profile. Both 1D-SCOPE and 3D-Helios accurately modeled GPP (SCOPE: R2 = 0.87, Bias = 0.55 µmol m⁻² s⁻¹; Helios: R2 = 0.9, Bias = 0.22 µmol m⁻² s⁻¹) under the most complex scheme, and their responses to vertical and seasonal variation in leaf traits were consistent, demonstrating the robustness of our findings. Based on our findings, we propose a scalable framework for parameterizing leaf traits to improve GPP simulations. This study contributes to improving the representation of leaf trait dynamics in canopy-level photosynthesis models, potentially enhancing our ability to predict crop productivity and understand agroecosystem carbon dynamics.

Photosynthesis↗
NASA NTRS1992

Simulation of Martian surface-atmosphere interaction in a space-simulator: Technical considerations and feasibility

The Space Simulator of the German Aerospace Research Establishment at Cologne, formerly used for testing satellites, is now, since 1987, the central unit within the research sub-program 'Comet-Simulation' (KOSI). The KOSI team has investigated physical processes relevant to comets and their surfaces. As a byproduct we gained experience in sample-handling under simulated space conditions. In broadening the scope of the research activities of the DLR Institute of Space Simulation an extension to 'Laboratory-Planetology' is planned. Following the KOSI-experiments a Mars Surface-Simulation with realistic minerals and surface soil in a suited environment (temperature, pressure, and CO2-atmosphere) is foreseen as the next step. Here, our main interest is centered on thermophysical properties of the Martian surface and energy transport (and related gas transport) through the surface. These laboratory simulation activities can be related to space missions as typical pre-mission and during-the-mission support of the experiments design and operations (simulation in parallel). Post mission experiments for confirmation and interpretation of results are of great value. The physical dimensions of the Space Simulator (cylinder of about 2.5 m diameter and 5 m length) allows for testing and qualification of experimental hardware under realistic Martian conditions.

Moehlmann, D.↗
NASA NTRS1993

Fidelity assessment of a UH-60A simulation on the NASA Ames vertical motion simulator

Helicopter handling qualities research requires that a ground-based simulation be a high-fidelity representation of the actual helicopter, especially over the frequency range of the investigation. This experiment was performed to assess the current capability to simulate the UH-60A Black Hawk helicopter on the Vertical Motion Simulator (VMS) at NASA Ames, to develop a methodology for assessing the fidelity of a simulation, and to find the causes for lack of fidelity. The approach used was to compare the simulation to the flight vehicle for a series of tasks performed in flight and in the simulator. The results show that subjective handling qualities ratings from flight to simulator overlap, and the mathematical model matches the UH-60A helicopter very well over the range of frequencies critical to handling qualities evaluation. Pilot comments, however, indicate a need for improvement in the perceptual fidelity of the simulation in the areas of motion and visual cuing. The methodology used to make the fidelity assessment proved useful in showing differences in pilot work load and strategy, but additional work is needed to refine objective methods for determining causes of lack of fidelity.

Atencio, Adolph, Jr.↗