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At least 163 records · Page 9

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DOE OSTI2022

Non-Boussinesq subgrid-scale model with dynamic tensorial coefficients

A major drawback of Boussinesq-type subgrid-scale stress models used in large-eddy simulations is the inherent assumption of alignment between large-scale strain rates and filtered subgrid-stresses. A priori analyses using direct numerical simulation (DNS) data have shown that this assumption is invalid locally as subgrid-scale stresses are poorly correlated with the large-scale strain rates [J. Bardina, J. Ferziger, and W. Reynolds, Improved subgrid-scale models for large-eddy simulation, in Proceedings of the 13th Fluid and Plasmadynamics Conference, AIAA (1980); C. Meneveau and K. Katz, Scale-invariance and turbulence models for large-eddy simulation, Ann. Rev. Fluid Mech. 32, 1 (2000)]. In the present work, a new, non-Boussinesq subgrid-scale model is presented where the model coefficients are computed dynamically. Some previous non-Boussinesq models have observed issues in providing adequate dissipation of turbulent kinetic energy [e.g., Bardina et al., Proceedings of the 13th Fluid and Plasmadynamics Conference (1980); R. A. Clark, J. Ferziger, and W.C. Reynolds. Evaluation of subgrid-scale models using an accurately simulated turbulent flow, J. Fluid Mech. 91, 1 (1979); S. Stolz and N. A. Adams, An approximate deconvolution procedure for large-eddy simulation, Phys. Fluids 11, 1699 (1999)]; however, the present model is shown to provide sufficient dissipation using dynamic coefficients. Modeled subgrid-scale Reynolds stresses satisfy the consistency requirements of the governing equations for large-eddy simulation (LES), vanish in laminar flow and at solid boundaries, and have the correct asymptotic behavior in the near-wall region of a turbulent boundary layer. The new model, referred to as the dynamic tensor-coefficient Smagorinsky model (DTCSM), has been tested in simulations of canonical flows: decaying and forced homogeneous isotropic turbulence, and wall-modeled turbulent channel flow at high Reynolds numbers. The results show favorable agreement with DNS data. It has been shown that DTCSM offers similar predictive capabilities as the dynamic Smagorinsky model for canonical flows. In order to assess the performance of DTCSM in more complex flows, wall-modeled simulations of high Reynolds number flow over a Gaussian bump (Boeing speed bump) exhibiting smooth-body flow separation are performed. Predictions of surface pressure and skin friction, compared against DNS and experimental data, show improved accuracy from DTCSM in comparison to existing static coefficient (Vreman) and dynamic Smagorinsky model. The computational cost of performing LES with this model is up to 15% higher than the dynamic Smagorinsky model.

42 ENGINEERING↗

DOE OSTI2025

Modified 316H constitutive model updated with high temperature stress relaxation test data

This report describes the calibration of a new high temperature constitutive model for 316H stainless steel, suitable for use with the ASME Boiler & Pressure Vessel Section III, Division 5, Class A rules for design by inelastic analysis. The model retains the same mathematical form used by the reference model included in Nonmandatory Appendix Z of the Code, but refits the model to an expanded dataset including all the data used to fit the original model plus seven new stress relaxation tests. The addition of these high temperature stress relaxation tests improves the model's accuracy in predicting relaxation at temperatures greater than 700 ⁰C, without compromising the accuracy of the model versus the original calibration data.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Color-magnitude relations within globular cluster systems of giant elliptical galaxies: The effects of globular cluster mass loss and the stellar initial mass function

Several recent studies have provided evidence for a 'bottom-heavy' stellar initial mass function (IMF) in massive elliptical galaxies. Here we investigate the influence of the IMF shape on the recently discovered color-magnitude relation (CMR) among globular clusters (GCs) in such galaxies. To this end we use calculations of GC mass loss due to stellar and dynamical evolution to evaluate (1) the shapes of stellar mass functions in GCs after 12 Gyr of evolution as a function of current GC mass along with their effects on integrated-light colors and mass-to-light ratios, and (2) their impact on the effects of GC self-enrichment using the 2009 'reference' model of Bailin and Harris. As to the class of metal-poor GCs, we find the observed shape of the CMR (often referred to as the 'blue tilt') to be very well reproduced by Bailin and Harris's reference self-enrichment model once 12 Gyr of GC mass loss is taken into account. The influence of the IMF on this result is found to be insignificant. However, we find that the observed CMR among the class of metal-rich GCs (the 'red tilt') can only be adequately reproduced if the IMF was bottom-heavy (–3.0 ≲ α ≲ –2.3 in dN/dM∝M{sup α}), which causes the stellar mass function at subsolar masses to depend relatively strongly on GC mass. This constitutes additional evidence that the metal-rich stellar populations in giant elliptical galaxies were formed with a bottom-heavy IMF.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Jobs and Economic Development Impact (JEDI) Model Geothermal User Reference Guide

The Geothermal Jobs and Economic Development Impact (JEDI) model, developed through the National Renewable Energy Laboratory (NREL), is an Excel-based user-friendly tools that estimates the economic impacts of constructing and operating hydrothermal and Enhanced Geothermal System (EGS) power generation projects at the local level for a range of conventional and renewable energy technologies. The JEDI Model Geothermal User Reference Guide was developed to assist users in using and understanding the model. This guide provides information on the model's underlying methodology, as well as the parameters and references used to develop the cost data utilized in the model. This guide also provides basic instruction on model add-in features, operation of the model, and a discussion of how the results should be interpreted.

15 GEOTHERMAL ENERGY↗

DOE OSTI2017

Experimental and numerical analysis of the performance and wake of a scale–model horizontal axis marine hydrokinetic turbine

Here, this paper presents an experimental and numerical study of a scale-model Horizontal Axis Hydrokinetic Turbine (HAHT). The model turbine is based on the U.S. Department of Energy Reference Model 1 (RM1), with the blade geometry modified to reproduce the design C p –TSR performance curve of the RM1 at the flume scale Reynolds numbers (5 × 10 4 –10 × 10 5 ). The performance and wake structure of a 45:1 scale turbine were measured using a load cell (torque applied on shaft) and a magnetic angular encoder (rotor rpm), and by planar particle image velocimetry, respectively. The details of the rotor flow field and three-dimensional wake evolution are analyzed from the numerical solution of the RANS equations solved around a computational model of the turbine. The comparison of experimental and numerical results highlights the strengths and limitations of the experimental and numerical analyses in the characterization of HAHT. Useful guidelines for developing experimental flume scale data and using them for validating numerical tools, as well as for performing a similar type of analysis and design validation of full scale devices as pilot projects start to go in the water in the United States, are provided.

13 HYDRO ENERGY↗

DOE OSTI2014

Interstellar simulations using a unified microscopic-macroscopic Monte Carlo model with a full gas-grain network including bulk diffusion in ice mantles

We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach that includes photon penetration and bulk diffusion. To determine the significance of these two processes, we simulate the chemistry with three different models. In Model 1, we use an exponential treatment to follow how photons penetrate and photodissociate ice species throughout the grain mantle. Moreover, the products of photodissociation are allowed to diffuse via bulk diffusion and react within the ice mantle. Model 2 is similar to Model 1 but with a slower bulk diffusion rate. A reference Model 0, which only allows photodissociation reactions to occur on the top two layers, is also simulated. Photodesorption is assumed to occur from the top two layers in all three models. We found that the abundances of major stable species in grain mantles do not differ much among these three models, and the results of our simulation for the abundances of these species agree well with observations. Likewise, the abundances of gas-phase species in the three models do not vary. However, the abundances of radicals in grain mantles can differ by up to two orders of magnitude depending upon the degree of photon penetration and the bulk diffusion of photodissociation products. We also found that complex molecules can be formed at temperatures as low as 10 K in all three models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

diffReplication - An Energy-Aware Fault Tolerance Model for Silent Error Detection and Mitigation in Heterogeneous Extreme-scale Computing Environment

At extreme scale, the frequency of silent errors – a class of errors that remain undetected by low-level error detection mechanisms – increases significantly with the computational complexity of the application and the scale of the computing infrastructure. As hardware and software advances are made to usher in the next scientific era of computing, developing new approaches to mitigate the impact of silent errors remains a challenging problem. In this work, we propose an energy-aware fault-tolerance model, referred to diffReplication to overcome silent errors. In the proposed model, the main process is associated with one replica that executes at the same rate as the main process, and one diffReplica that is executed at a fraction of the main process' execution rate. If the main and its replica reach consensus at the end of a computation phase, the state of the diffReplica is updated and computation is resumed. If the synchronization attempt results in a disagreement, however, the diffReplica increases its execution speed to complete the computation and quickly reach the synchronization barrier. Assuming a single error over any given synchronization interval, a majority voting is used to reach consensus and tolerate silent errors. To further enhance its performance, diffReplication is augmented with speculative execution, whereby the main or its fast replica is selected to continue execution without waiting for the diffReplica. The selection process is based on the previous behaviour of the main and its replica. A performance analysis study is carried out to assess the performance of diffReplication, in terms of the energy saving and time-to-completion reduction achieved by the diffReplication scheme. The experiment shows that speculative execution reduces the time to completion with additional energy, and dynamic decision-making balances the energy consumption and time to completion.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Inelastic analysis procedure based on the Grade 91 unified viscoplastic constitutive model for ASME implementation

This report describes a design by inelastic analysis procedure for Grade 91 to be proposed for incorporation in the ASME Boiler and Pressure Vessel Code. The package of proposed additions includes guidance on inelastic modeling and a reference constitutive model for Grade 91 to be used with the existing Section III, Division 5, Subsection HB, Subpart B rules for design by inelastic analysis. The current Code specifies acceptance criteria for design by inelastic analysis but does not provide an acceptable constitutive model for Grade 91 or any of the other Class A materials. The proposed Nonmandatory Appendix would provide such a reference model, greatly easing the use of design by inelastic analysis. As the inelastic methods produce significantly less overconservative designs than the design by elastic analysis rules this proposed Code change could reduce the design and fabrication cost of future high temperature reactors.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom’s local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the S{sub N}2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

SAM Enhancements and Model Developments for Molten-Salt-Fueled Reactors

To support the development and utilization of the SAM code for molten-salt-fueled reactor (MSR) safety analysis and licensing, an effort was devoted to enhancing code capabilities and developing reference models for the MSR primary loop. A reference standard problem of a prototypical reactor design is foundational to NRC to verify the adequacy of computer codes and evaluation models for a specific reactor type. A thermo-fluid model of the Molten Salt Reactor Experiment (MSRE) has been developed. The MSRE primary loop model consists of a 2-D core region and external core components in 1-D or 0-D. Both the steady-state and a transient scenario are simulated. The porous medium model is utilized for both the molten salt fluid channels and the moderator matrix in the MSRE core. The use of the porous medium model for the MSRE core is verified with the higher-fidelity simulation results using 1-D representations of the fluid channels and 3-D modeling of core structures. To further enhance SAM multi-scale simulation capabilities for MSRs, a mass transport model is developed and implemented in SAM multi-dimension flow module for modeling of species transport such as delayed neutron precursors in MSRs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

The shallow water equations as a hybrid flow model for the numerical and experimental analysis of hydro power stations

The numerical analysis of hydro power stations is an important method of the hydraulic design and is used for the development and optimisation of hydro power stations in addition to the experiments with the physical submodel of a full model in the hydraulic laboratory. For the numerical analysis, 2D and 3D models are appropriate and commonly used.The 2D models refer mainly to the shallow water equations (SWE), since for this flow model a large experience on a wide field of applications for the flow analysis of numerous problems in hydraulic engineering already exists. Often, the flow model is verified by in situ measurements. In order to consider 3D flow phenomena close to singularities like weirs, hydro power stations etc. the development of a hybrid fluid model is advantageous to improve the quality and significance of the global model. Here, an extended hybrid flow model based on the principle of the SWE is presented. The hybrid flow model directly links the numerical model with the experimental data, which may originate from physical full models, physical submodels and in-situ measurements. Hence a wide field of application of the hybrid model emerges including the improvement of numerical models and the strong coupling of numerical and experimental analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Oscillating water column structural model

An oscillating water column (OWC) wave energy converter is a structure with an opening to the ocean below the free surface, i.e. a structure with a moonpool. Two structural models for a non-axisymmetric terminator design OWC, the Backward Bent Duct Buoy (BBDB) are discussed in this report. The results of this structural model design study are intended to inform experiments and modeling underway in support of the U.S. Department of Energy (DOE) initiated Reference Model Project (RMP). A detailed design developed by Re Vision Consulting used stiffeners and girders to stabilize the structure against the hydrostatic loads experienced by a BBDB device. Additional support plates were added to this structure to account for loads arising from the mooring line attachment points. A simplified structure was designed in a modular fashion. This simplified design allows easy alterations to the buoyancy chambers and uncomplicated analysis of resulting changes in buoyancy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2019

Documented Kokkos API: WBS STPR 04 Milestone 13

This report documents the completion of milestone STPRO4-13 "Documented Kokkos API", which is part of the Exascale Computing Project (ECP). The goal of this Milestone was to generate documentation for the Kokkos programming model accessible to the open HPC community, beyond what was available via the tutorials. The total documentation for Kokkos now contains the equivalent of about 250 pages in text book format. About a third of it is contained in a more text book like style like the Kokkos Programming Guide, while most of the rest is an API reference modelled after popular C++ reference webpages. On the order of 175 pages was generated new as part of the work for this milestone.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Hierarchical Model Reduction Driven by Machine Learning for Parametric Advection-Diffusion-Reaction Problems in the Presence of Noisy Data

Abstract We propose a new approach to generate a reliable reduced model for a parametric elliptic problem, in the presence of noisy data. The reference model reduction procedure is the directional HiPOD method, which combines Hierarchical Model reduction with a standard Proper Orthogonal Decomposition, according to an offline/online paradigm. In this paper we show that directional HiPOD looses in terms of accuracy when problem data are affected by noise. This is due to the interpolation driving the online phase, since it replicates, by definition, the noise trend. To overcome this limit, we replace interpolation with Machine Learning fitting models which better discriminate relevant physical features in the data from irrelevant unstructured noise. The numerical assessment, although preliminary, confirms the potentialities of the new approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Alchemy: A Model-Based Approach for 2D to 3D Autonomous Nuclear System Design

Engineering design of nuclear power plant (NPP) piping and equipment systems frequently bypasses crucial 2D system planning, instead moving straight to 3D modeling. This often leads to designs that exceed building envelope constraints, forcing expensive and time-consuming redesigns. When 2D modeling is employed, it typically involves labor-intensive manual workflows that convert 2D drawings into 3D models, resulting in inefficiencies and errors across design iterations. These workflows further suffer from poor software interoperability and dependence on proprietary software ecosystems, thereby contributing to schedule delays and cost overruns. This paper presents Alchemy, an autonomous framework that transforms 2D system definitions into Industry Foundation Classes (IFC)-compliant 3D building information models (BIMs) for expediting nuclear facility design at the conceptual preliminary phase. Using a model-based approach, the framework treats the 2D system diagram as the central reference model employed to automatically generate all subsequent outputs, ensuring consistency between the system definition and the resulting physical design. A web-based interface enables engineers to define hierarchical system topologies including associated equipment, geometric properties, and connectivity requirements. A two-phase equipment layout optimization algorithm automatically computes collision-free spatial configurations within predefined building envelopes. An artificial intelligence (AI)-assisted pipe routing module then generates orthogonal, collision-free routing paths, allowing the user to select either an A* search-based method or an Ant Colony Optimization (ACO)-based method. All outputs are authored natively in IFC format, relying on open-source technologies and standardized formats in order to ensure extensibility and eliminate proprietary software dependencies. The proposed framework is validated on two representative pressurized-water reactor (PWR)-based case studies, for which it autonomously generates IFC-compliant 3D models in minutes, drastically reducing workflows that typically require hours of manual effort. The generated model demonstrates topologically correct equipment placement, physically plausible spatial relationships, and collision-free pipe routing consistent with known PWR loop configurations. This work represents a foundational step toward digital engineering for nuclear facility preliminary design, with future ongoing development targeting design code compliance and expanded system complexity.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Preliminary Verification and Validation of WEC-Sim, an Open-Source Wave Energy Converter Design Tool: Preprint

To promote and support the wave energy industry, a wave energy converter (WEC) design tool, WEC-Sim, is being developed by Sandia National Laboratories and the National Renewable Energy Laboratory. In this paper, the WEC-Sim code is used to model a point absorber WEC designed by the U.S. Department of Energy's reference model project. Preliminary verification was performed by comparing results of the WEC-Sim simulation through a code-to-code comparison, utilizing the commercial codes ANSYS-AQWA, WaveDyn, and OrcaFlex. A preliminary validation of the code was also performed by comparing WEC-Sim simulation results to experimental wave tank tests.

16 TIDAL AND WAVE POWER↗

DOE OSTI2020

Using Residential and Office Building Archetypes for Energy Efficiency Building Solutions in an Urban Scale: A China Case Study

Building energy consumption accounts for 36% of the overall energy end use worldwide and is growing rapidly as developing countries continue to urbanize. Understanding the energy use at urban scale will lay the foundation for identification of energy efficiency opportunities to be deployed at speed. China has almost half of global new constructions and plays an important role in building suitability. However, an open source national building energy consumption database is not available in China. To provide data support for building energy consumptions, this paper used a simulation method to develop an urban building energy consumption database for a pilot city in Wuhan, China. First, residential, small, and large office building archetype energy models were created in EnergyPlus to represent typical building energy consumption in Wuhan. The baseline reference model simulation results were further validated using survey data from the literature. Second, stochastic simulations were conducted to consider different design parameters and occupants’ energy usage intensity scenarios, such as thermal properties of the building envelope, lighting power density, equipment power density, HVAC (heating, ventilation and air conditioning) schedule, etc. A building energy consumption database was generated for typical building archetypes. Third, data-driven regression analysis was conducted to support quick building energy consumption prediction using key high- level building information inputs. Finally, a web-based urban energy platform and an interface were developed to support further third-party application development. The research is expected to provide fast energy efficiency building design solutions for urban planning, new constructions as well as building retrofits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Providing Experimental Infrastructure for Accelerating Advanced Reactor Demonstrations through the National Reactor Innovation Center

A suite of experimental infrastructure projects has been developed by the National Reactor Innovation Center to accelerate advanced reactor demonstrations and facilitate their development, addressing crucial gaps in data, materials characterization, and modeling. First, the Molten Salt Thermophysical Examination Capability (MSTEC) provides a specialized platform for post-irradiation characterization of molten salt reactor fuel, coolant salts, and structural materials, essential for supporting the design and operation of advanced reactors and future commercial molten salt reactor development and licensing. The Virtual Test Bed (VTB) complements these efforts by leveraging advanced modeling and simulation tools to evaluate reactor performance and safety. Serving as a library of reference models, the VTB offers a database of multiphysics reactor models, facilitating rapid safety evaluations and includes continuous software quality assurance, crucial for accelerating deployment while maintaining reliability. Additionally, the Helium Component Test Facility (HeCTF) addresses the need for high-temperature helium-cooled reactor component testing. As the first-of-its-kind facility in the United States, HeCTF emulates high-temperature gas reactor conditions, reducing time and cost associated with component validation, thereby accelerating reactor development. Finally, In-cell Thermal Creep Frames provide a unique solution for obtaining thermal creep data from irradiated materials, critical for materials qualification and licensing. Developed by the National Reactor Innovation Center, these compact frames enable the examination of previously irradiated materials, overcoming traditional limitations and enhancing the understanding of mechanical properties crucial for reactor development. Collectively, these experimental infrastructure projects form a comprehensive framework aimed at expediting advanced reactor demonstrations, fostering innovation, and ensuring the viability of next-generation nuclear energy solutions.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗