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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

PRISMS-PF: A general framework for phase-field modeling with a matrix-free finite element method

Abstract A new phase-field modeling framework with an emphasis on performance, flexibility, and ease of use is presented. Foremost among the strategies employed to fulfill these objectives are the use of a matrix-free finite element method and a modular, application-centric code structure. This approach is implemented in the new open-source PRISMS-PF framework. Its performance is enabled by the combination of a matrix-free variant of the finite element method with adaptive mesh refinement, explicit time integration, and multilevel parallelism. Benchmark testing with a particle growth problem shows PRISMS-PF with adaptive mesh refinement and higher-order elements to be up to 12 times faster than a finite difference code employing a second-order-accurate spatial discretization and first-order-accurate explicit time integration. Furthermore, for a two-dimensional solidification benchmark problem, the performance of PRISMS-PF meets or exceeds that of phase-field frameworks that focus on implicit/semi-implicit time stepping, even though the benchmark problem’s small computational size reduces the scalability advantage of explicit time-integration schemes. PRISMS-PF supports an arbitrary number of coupled governing equations. The code structure simplifies the modification of these governing equations by separating their definition from the implementation of the numerical methods used to solve them. As part of its modular design, the framework includes functionality for nucleation and polycrystalline systems available in any application to further broaden the phenomena that can be used to study. The versatility of this approach is demonstrated with examples from several common types of phase-field simulations, including coarsening subsequent to spinodal decomposition, solidification, precipitation, grain growth, and corrosion.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A multi-state trajectory method for non-adiabatic dynamics simulations

A multi-state trajectory approach is proposed to describe nuclear-electron coupled dynamics in nonadiabatic simulations. In this approach, each electronic state is associated with an individual trajectory, among which electronic transition occurs. The set of these individual trajectories constitutes a multi-state trajectory, and nuclear dynamics is described by one of these individual trajectories as the system is on the corresponding state. The total nuclear-electron coupled dynamics is obtained from the ensemble average of the multi-state trajectories. A variety of benchmark systems such as the spin-boson system have been tested and the results generated using the quasi-classical version of the method show reasonably good agreement with the exact quantum calculations. Featured in a clear multi-state picture, high efficiency, and excellent numerical stability, the proposed method may have advantages in being implemented to realistic complex molecular systems, and it could be straightforwardly applied to general nonadiabatic dynamics involving multiple states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Aeroassist flight experiment aerodynamics and aerothermodynamics

The problem is to determine the transitional flow aerodynamics and aerothermodynamics, including the base flow characteristics, of the Aeroassist Flight Experiment (AFE). The justification for the computational fluid dynamic (CFD) Application stems from MSFC's system integration responsibility for the AFE. To insure that the AFE objectives are met, MSFC must understand the limitations and uncertainties of the design data. Perhaps the only method capable of handling the complex physics of the rarefied high energy AFE trajectory is Bird's Direct Simulation Monte Carlo (DSMC) technique. The 3-D code used in this analysis is applicable only to the AFE geometry. It uses the Variable Hard Sphere (VHS) collision model and five specie chemistry model available from Langley Research Center. The code is benchmarked against the AFE flight data and used as an Aeroassisted Space Transfer Vehicle (ASTV) design tool. The code is being used to understand the AFE flow field and verify or modify existing design data. Continued application to lower altitudes is testing the capability of the Numerical Aerodynamic Simulation Facility (NASF) to handle 3-D DSMC and its practicality as an ASTV/AFE design tool.

Brewer, Edwin B.↗
DOE OSTI2024

Benchmarking Correlation-Consistent Basis Sets for Frequency-Dependent Polarizabilities with Multiresolution Analysis

This paper presents the first converged frequency-dependent HF polarizability results for general molecules, on a set of 89 closed-shell atoms and molecules. The solver employs multiresolution analysis (MRA) in a multiwavelet basis to compute both ground and response states to a guaranteed precision, which are validated against independent numerical grid calculations on atoms and linear molecules. The MRA ground-state energies and response properties are used to evaluate results in correlation-consistent basis sets up to 5Z augmented with either single or double diffuse functions and core-polarization functions. Systematic trends are revealed through consideration of chemical composition as well as the use of machine learning to cluster convergence trends, the latter suggesting the possibility of learning and correcting basis-set error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study

We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and FT coupled cluster theory, we find that ph-FT-AFQMC is sufficiently accurate at high to intermediate electronic densities. We show, both analytically and numerically, that the phaseless constraint at FT is fundamentally different from its zero-temperature counterpart (i.e., ph-ZT-AFQMC), and generally, one should not expect ph-FT-AFQMC to agree with ph-ZT-AFQMC in the low-temperature limit. With an efficient implementation, we are able to compare exchange-correlation energies to the existing results in the thermodynamic limit and find that the existing parameterizations are highly accurate. In particular, we found that ph-FT-AFQMC exchange-correlation energies are in better agreement with a known parameterization than is restricted path-integral MC in the regime of Θ ≤ 0.5 and rs ≤ 2, which highlights the strength of ph-FT-AFQMC.

Lee, Joonho (ORCID:0000000296671081)↗
DOE OSTI2014

Construction of energy-stable projection-based reduced order models

Our paper aims to unify and extend several approaches for building stable projection-based reduced order models (ROMs) using the energy method and the concept of “energy-stability”. Attention is focused on linear time-invariant (LTI) systems. First, an approach for building energy stable Galerkin ROMs for linear hyperbolic or incompletely parabolic systems of partial differential equations (PDEs) using continuous projection is proposed. The key idea is to apply to the system a transformation induced by the Lyapunov function for the system, and to build the ROM in the transformed variables. The result of this procedure will be a ROM that is energy-stable for any choice of reduced basis. It is shown that, for many PDE systems, the desired transformation is induced by a special inner product, termed the “symmetry inner product”. Next, attention is turned to building energy-stable ROMs via discrete projection. A discrete counterpart of the continuous symmetry inner product, termed the “Lyapunov inner product”, is derived. Moreover, it is shown that the Lyapunov inner product can be computed in a black-box fashion for a stable LTI system ari sing from the discretization of a system of PDEs in space. Projection in this inner product guarantees a ROM that is energy-stable, again for any choice of reduced basis. Connections between the Lyapunov inner product and the inner product induced by the balanced truncation algorithm are made. We also made comparisons between the symmetry inner product and the Lyapunov inner product. Performance of ROMs constructed using these inner products is evaluated on several benchmark test cases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Summary Report of the FY24 DOE Contributions to the GIF VHTR CMVB

The Generation-IV Forum (GIF) Very-High-Temperature Reactor-Computational Methods Validation and Benchmark (VHTR-CMVB) initiative, involving organizations from Korea Atomic Energy Research Institute (KAERI) (South Korea), Institute of Nuclear and New Energy Technology of Tsinghua University (INET) (China), U.S. Department of Energy (DOE) (U.S.), Joint Research Centre (JRC) (Europe), and Japan Atomic Energy Agency (JAEA) (Japan), is dedicated to the verification and validation of tools for High-Temperature Gas-Cooled Reactors (HTGRs) analysis, using data shared by Computational Methods Validation and Benchmark (CMVB) signatories. For FY24, the US DOE CMVB has committed to several critical activities. Under WP1, led by the US, the integration of the High Temperature Gas Cooled Reactor - Pebble-Bed Module (HTR-PM) Phenomena Identification and Ranking Table (PIRT) into the comparative PIRT is progressing, with a new draft of the comparison tables issued earlier this year and currently being utilized by INET for their contribution. Neutronic validation efforts under WP3 include the preparation of the burnup analysis benchmark, preliminary calculations, and the development of reference models and results. In WP2, a validation exercise for hot gas mixing in the lower plenum of HTR-PM is in progress, using experimental data from INET (China) to validate modeling approaches. A model of the experimental facility has been developed using StarCCM+, with initial calculations slated for presentation at the GIF CMVB meeting this fall. Another WP2 activity focuses on validating numerical models for air-cooled Reactor Cavity Cooling System (RCCS) with experimental data from the Wisconsin Madison RCCS facility. A high-fidelity model, developed using NEK-RS, is currently being validated with available data from a low power forced convection test. These efforts are aimed at enhancing and confirming the accuracy of HTGR analysis tools, ensuring their alignment with experimental data and regulatory requirements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Reactive transport codes for subsurface environmental simulation

A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that consider continuum representations of flow, transport, and reactions in porous media. These formulations are applicable to most of the subsurface environmental benchmark problems included in this special issue. The list of codes described briefly here includes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN. The descriptions include a high-level list of capabilities for each of the codes, along with a selective list of applications that highlight their capabilities and historical development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

NISQ Benchmarking

Test suite of quantum algorithms for Noisy Intermediate Scale Quantum (NISQ) computers. The test suite includes benchmark-style code for quantum volume circuits (QV), fairness sampling circuits, quantum telecloning circuits, and other NISQ benchmark style algorithms on small problems (i.e., up to 100 qubits), such as Variational Quantum Eigensolver (VQE), Hamiltonian Simulation, and Grover unstructured search example circuits. These benchmark-style applications are implemented in quantum software packages, mostly IBM's QISKIT, but may include vendor-specific frameworks, such as PyQuil (for Rigetti) or Q\# for Microsoft, or CirQ (for Google) as the test suite grows with the vendor sample. The test suite also includes numerical simulation code for Quantum Alternating Operator Ansatz (QAOA) algorithms, VQE, Hamiltonian Simulation and search examples. Numerical simulation code simulates quantum computers on classical computers, which is only possible for small problem instances; the implementation framework of choice is typically within Python, using the numpy/scipy libraries as well as extensions to the Julia language.

Pelofske, Elijah↗
NASA NTRS1986

Aerothermal modeling program, phase 2. Element B: Flow interaction experiment

The design process was improved and the efficiency, life, and maintenance costs of the turbine engine hot section was enhanced. Recently, there has been much emphasis on the need for improved numerical codes for the design of efficient combustors. For the development of improved computational codes, there is a need for an experimentally obtained data base to be used at test cases for the accuracy of the computations. The purpose of Element-B is to establish a benchmark quality velocity and scalar measurements of the flow interaction of circular jets with swirling flow typical of that in the dome region of annular combustor. In addition to the detailed experimental effort, extensive computations of the swirling flows are to be compared with the measurements for the purpose of assessing the accuracy of current and advanced turbulence and scalar transport models.

Nikjooy, M.↗
NASA NTRS2003

Field Effects of Buoyancy on a Premixed Turbulent Flame Studied by Particle Image Velocimetry

Typical laboratory flames for the scientific investigation of flame/turbulence interactions are prone to buoyancy effects. Buoyancy acts on these open flame systems and provides upstream feedbacks that control the global flame properties as well as local turbulence/flame interactions. Consequently the flame structures, stabilization limits, and turbulent reaction rates are directly or indirectly coupled with buoyancy. The objective of this study is to characterize the differences between premixed turbulent flames pointing upwards (1g), pointing downwards (-1g), and in microgravity (mg). The configuration is an inverted conical flame stabilized by a small cone-shaped bluff body that we call CLEAN Flames (Cone-Stabilized Lean Flames). We use two laser diagnostics to capture the velocity and scalar fields. Particle image velocimetry (PIV) measures the mean and root mean square velocities and planar imaging by the flame fronts method outlines the flame wrinkle topology. The results were obtained under typical conditions of small domestic heating systems such as water heaters, ovens, and furnaces. Significant differences between the 1g and -1g flames point to the need for including buoyancy contributions in theoretical and numerical calculations. In Earth gravity, there is a complex coupling of buoyancy with the turbulent flow and heat release in the flame. An investigation of buoyancy-free flames in microgravity will provide the key to discern gravity contributions. Data obtained in microgravity flames will provide the benchmark for interpreting and analyzing 1g and -1g flame results.

Cheng, Robert K.↗
DOE OSTI2011

Strategic Plan for Nuclear Energy -- Knowledge Base for Advanced Modeling and Simulation (NE-KAMS)

The Nuclear Energy Computational Fluid Dynamics Advanced Modeling and Simulation (NE-CAMS) system is being developed at the Idaho National Laboratory (INL) in collaboration with Bettis Laboratory, Sandia National Laboratory (SNL), Argonne National Laboratory (ANL), Utah State University (USU), and other interested parties with the objective of developing and implementing a comprehensive and readily accessible data and information management system for computational fluid dynamics (CFD) verification and validation (V&V) in support of nuclear energy systems design and safety analysis. The two key objectives of the NE-CAMS effort are to identify, collect, assess, store and maintain high resolution and high quality experimental data and related expert knowledge (metadata) for use in CFD V&V assessments specific to the nuclear energy field and to establish a working relationship with the U.S. Nuclear Regulatory Commission (NRC) to develop a CFD V&V database, including benchmark cases, that addresses and supports the associated NRC regulations and policies on the use of CFD analysis. In particular, the NE-CAMS system will support the Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, which aims to develop and deploy advanced modeling and simulation methods and computational tools for reliable numerical simulation of nuclear reactor systems for design and safety analysis. Primary NE-CAMS Elements There are four primary elements of the NE-CAMS knowledge base designed to support computer modeling and simulation in the nuclear energy arena as listed below. Element 1. The database will contain experimental data that can be used for CFD validation that is relevant to nuclear reactor and plant processes, particularly those important to the nuclear industry and the NRC. Element 2. Qualification standards for data evaluation and classification will be incorporated and applied such that validation data sets will result in well-defined, well-characterized data. Element 3. Standards will be established for the design and operation of experiments for the generation of new validation data sets that are to be submitted to NE-CAMS that addresses the completeness and characterization of the dataset. Element 4. Standards will be developed for performing verification and validation (V&V) to establish confidence levels in CFD analyses of nuclear reactor processes; such processes will be acceptable and recognized by both CFD experts and the NRC.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1995

Lattice gas methods for computational aeroacoustics

This paper presents the lattice gas solution to the category 1 problems of the ICASE/LaRC Workshop on Benchmark Problems in Computational Aeroacoustics. The first and second problems were solved for Delta t = Delta x = 1, and additionally the second problem was solved for Delta t = 1/4 and Delta x = 1/2. The results are striking: even for these large time and space grids the lattice gas numerical solutions are almost indistinguishable from the analytical solutions. A simple bug in the Mathematica code was found in the solutions submitted for comparison, and the comparison plots shown at the end of this volume show the bug. An Appendix to the present paper shows an example lattice gas solution with and without the bug.

Sparrow, Victor W.↗
DOE OSTI2023

Modeling of standing wave RF cavities for tracking through multi-pass energy recovery linac

Short bunches, high current and multiple linac pass are all characteristics of Energy Recovery Linacs (ERLs), which may result in collective effects. They in turn, may affect the beam, degrading its quality, or even yield to instabilities causing a beam loss. To study and mitigate these effects one needs a numerical simulation code, that can take into account both the collective effects, as well as, particular ERL features, such as a multi-turn design that does not reach a steady state or the multiple passages of the beam through Radio-Frequency (RF) cavities at different energies. CODAL [1], a code developed by SOLEIL in collaboration with IJCLab, enables such studies. It is a 6 dimensional (6D) tracking code applying 'kicks' based on the integration of the local Hamiltonian for each element of the lattice. It is also capable of simulating space charge, wakefields and coherent synchrotron radiation. However, to correctly take into account the ERL dynamics, an upgrade had to be made to include the effect of a standing wave RF cavity in 6D. In this paper, we will concentrate on the implementation and benchmarking (with DESY’s tracking code ASTRA [2]) of both the longitudinal and the transverse models (by J.B. Rosenzweig and L. Serafini [3]), which we use to carry out tracking of fully analytical 6D RF cavity.

Bogacz, A.↗
DOE OSTI2012

DYNAMICAL EVOLUTION AND SPIN-ORBIT RESONANCES OF POTENTIALLY HABITABLE EXOPLANETS: THE CASE OF GJ 581d

GJ 581d is a potentially habitable super-Earth in the multiple system of exoplanets orbiting a nearby M dwarf. We investigate this planet's long-term dynamics with an emphasis on its probable final rotation states acquired via tidal interaction with the host. The published radial velocities for the star are re-analyzed with a benchmark planet detection algorithm to confirm that there is no evidence for the recently proposed two additional planets (f and g). Limiting the scope to the four originally detected planets, we assess the dynamical stability of the system and find bounded chaos in the orbital motion. For the planet d, the characteristic Lyapunov time is 38 yr. Long-term numerical integration reveals that the system of four planets is stable, with the eccentricity of the planet d changing quasi-periodically in a tight range around 0.27, and with its semimajor axis varying only a little. The spin-orbit interaction of GJ 581d with its host star is dominated by the tides exerted by the star on the planet. We model this interaction, assuming a terrestrial composition of the mantle. Besides the triaxiality-caused torque and the secular part of the tidal torque, which are conventionally included in the equation of motion, we also include the tidal torques' oscillating components. It turns out that, depending on the mantle temperature, the planet gets trapped into the 2:1 or an even higher spin-orbit resonance. It is very improbable that the planet could have reached the 1:1 resonance. This improves the possibility of the planet being suitable for sustained life.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

On the role of Battery Energy Storage Systems in the day-ahead Contingency-Constrained Unit Commitment problem under renewable penetration

The integration of variable Renewable Energy Sources (vRES) to alleviate greenhouse gas emissions has introduced significant challenges for power systems operations. These challenges include high levels of uncertainty due to the intermittence associated with vRES and therefore impose the need to devise a reliable and cost-effective day-ahead unit commitment and power and reserves scheduling for real-time operations. Also, this increasing penetration of vRES requires higher ramping capabilities from units originally designed for other purposes (e.g., base-load generation), which might be exacerbated during contingency states. Hence, in this work, we propose a methodology to address the day-ahead Contingency-Constrained Unit Commitment (CCUC) problem that leverages the participation of Battery Energy Storage Systems (BESSs) to address load-following and post-contingency management, therefore alleviating the ramping burden on conventional thermal generators. To do so, we formulate a three-level optimization problem that represents the decision-making process of obtaining the least-cost commitment, generation and reserves scheduling, while restricting the Conditional Value-at-Risk (CVaR) of the system imbalance at real-time operations to user-defined tolerance levels. In addition, we devise a computationally efficient solution approach for the proposed problem based on the Column-and Constraint Generation (CCG) algorithmic framework. Two numerical experiments are conducted to empirically illustrate the benefits of the proposed methodology. Key results indicate a reduction in real-time ramping needs and a better usage of the system resources, with a reduction in the overall system commitment levels and reserve scheduling costs when compared to a benchmark case in which storage is not available.

Moreira, Alexandre↗
DOE OSTI2018

Exposing Key Vibrational Contributions to Properties of Organic Molecular Solids with High Signal, Low Frequency Neutron Spectroscopy and Ab Initio Simulations

Stability and response of supramolecular forms is important to many areas in materials science, and contributions from vibrations can be crucial. In this study, we have collected the first spectra of organic molecular crystals and polymorphic cocrystals using the next-generation, high-signal VISION spectrometer in the far-infrared (FIR) and mid-infrared (MIR) range. Unambiguously different spectral signatures were found for carbamazepine and two polymorphs of the carbamazepine-saccharin cocrystal, including numerous modes undetectable with optical methods. For FIR-range frequencies, in addition to correct calculation of peak positions, accurate line-shape features were reproducible by simulation using ab initio vibrational calculations. Finally, high confidence spectral assignments and thermochemical information for this region are thus expected, and a benchmark for vibrational ab initio calculations is provided, creating a significant addition to methods used in investigation and design of organic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Modeled Performance of the Hathaway Solar Patriot house - Washington D.C

This Dataset contains field research raw data, analysis spreadsheet, photos, and final report from the Hathaway Solar Patriot House Building America Case Study project. This dataset details the monitored and modeled performance of a solar home outside of Washington, D.C. We modeled the home energy performance using DOE 2.2, performed numerous short-terms tests on the home, and monitored its occupied performance for 29 months. The home used modular construction, solar water heating, a ground-coupled heat pump, efficient appliances, and compact fluorescent lighting to reduce its energy consumption by 35% compared to the Building America research benchmark home. The addition of 6kW of photovoltaics (PV) increased the savings to 67% compared to the Building America research benchmark. A more efficient shell to reduce space conditioning loads would have brought the home closer to its zero energy goals. However, even with efficient lighting and appliances, the lights, appliance and plug loads were a significant energy consumer. About 4 kW of PV was required to meet the needs of these loads alone. To achieve the zero energy goal with no further efficiency increases, the Hathaway house would need about 2.6 kW of PV in addition to the 6.0 kW it now has. Applying advanced efficiency measures available or being developed, such as heat-recovery ventilation, superinsulation, and electrochromic windows, could reduce the heating, cooling, and domestic hot water (DHW) energy use to less than 1700 kWh per year, an 88% reduction in these loads from the Building America Benchmark. At this efficiency level, the appliance and plug loads come to dominate energy consumption and account for nearly 70% of the total energy use. This analysis points out that even with highly effective energy-savings technologies (pushed beyond levels currently practical), whole-house energy use reduction by efficiency measures is only about 60% without also reducing the energy use of appliances and plug loads largely considered outside the designers jurisdiction.

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