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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Development of a high-fidelity multi-physics coupling between MCNP6.2 and CTF4.0 for VVER applications

Ensuring system safety in the design, licensing, and operation phases is a priority in the nuclear industry. Performing extensive, full-scale reactor safety experiments is often prohibitive due to the large associated costs. Computational simulations offer an alternative safety analysis method, typically with significant cost reductions. Recent high-level developments in technology and increased availability of computational resources have allowed the development of high-fidelity, high-resolution multi-physics coupled codes. Such developments may be used to generate reference models for deterministic core calculations. Under this framework, the high-fidelity continuous energy Monte Carlo-based neutron transport code MCNP6.2 was coupled externally with the state-of-the-art thermal-hydraulics subchannel code, CTF4.0 for VVER (Water-Water Energetic Reactor) applications. A VVER-1000 fuel assembly model was used to demonstrate the capability of the coupled code. The converged coupled solution is compared to initial results, consisting of the first MCNP evaluation and first CTF evaluation after initialization. The VVER-1000 type assembly results are compared to other evaluations of the same assembly model. The findings indicate good agreement with expectations and reference cases, where available. The initial results of the coupled MCNP6.2/CTF4.0 calculations at the assembly level for steady-state calculations are presented in this study, which may support future work toward high-fidelity coupled full-core modeling capabilities. The multi-physics model may be further improved, enhanced, and expanded for both cycle depletion and transient applications. Such a multi-physics system will also be applicable to the VVER-1200 and other triangular lattice designs and support their deployment and operation safely and economically. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Simulation and Reynolds-averaged Navier-Stokes modeling of a three-component Rayleigh-Taylor mixing problem with thermonuclear burn

Rayleigh-Taylor mixing in the presence of a third component with intermediate density is investigated through three-dimensional large-eddy simulation (LES) with a high-order compact finite-difference code. Two configurations are considered: (1) a symmetric configuration in which the Atwood number between the heavy and intermediate components matches the Atwood number between the intermediate and light components and (2) an asymmetric configuration in which the Atwood number between the heavy and intermediate components is an order of magnitude greater than the Atwood number between the intermediate and light components. Mass fraction covariances are extracted, and proposed Reynolds-averaged Navier-Stokes (RANS) closures for density-specific-volume and density-mass-fraction covariances are evaluated in an a priori fashion. Additionally, a multicomponent extension of the k - Φ - L - a - V RANS model [Morgan, Phys. Rev. E 104, 015107 (2021)] is presented which includes model equations for the upper-triangular elements of the mass fraction covariance matrix. This model, referred to as the k - Φ - L - a - C model, is compared against results from LES and against other RANS models. Profiles of average mass fraction, mass-fraction covariance, and density-specific-volume covariance obtained with the k - Φ - L - a - C model are found to agree well with LES data. Finally, the impact of three-component turbulent mixing on average reaction rate is investigated in both premixed and nonpremixed cases by heating the mixing layer and allowing it to undergo thermonuclear (TN) burn. A closure model for average reaction rate is proposed for use with the k - Φ - L - a - C model, and when this model is applied, improved agreement is obtained between LES and RANS in total TN neutron production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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 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 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 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 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↗
DOE OSTI2024

Constraining models for the origin of ultra-high-energy cosmic rays with a novel combined analysis of arrival directions, spectrum, and composition data measured at the Pierre Auger Observatory

The combined fit of the measured energy spectrum and shower maximum depth distributions of ultra-high-energy cosmic rays is known to constrain the parameters of astrophysical models with homogeneous source distributions. Studies of the distribution of the cosmic-ray arrival directions show a better agreement with models in which a fraction of the flux is non-isotropic and associated with the nearby radio galaxy Centaurus A or with catalogs such as that of starburst galaxies. Here, we present a novel combination of both analyses by a simultaneous fit of arrival directions, energy spectrum, and composition data measured at the Pierre Auger Observatory. The model takes into account a rigidity-dependent magnetic field blurring and an energy-dependent evolution of the catalog contribution shaped by interactions during propagation. We find that a model containing a flux contribution from the starburst galaxy catalog of around 20% at 40 EeV with a magnetic field blurring of around 20° for a rigidity of 10 EV provides a fair simultaneous description of all three observables. The starburst galaxy model is favored with a significance of 4.5σ (considering experimental systematic effects) compared to a reference model with only homogeneously distributed background sources. By investigating a scenario with Centaurus A as a single source in combination with the homogeneous background, we confirm that this region of the sky provides the dominant contribution to the observed anisotropy signal. Models containing a catalog of jetted active galactic nuclei whose flux scales with the γ-ray emission are, however, disfavored as they cannot adequately describe the measured arrival directions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

1CPN: A coarse-grained multi-scale model of chromatin

A central question in epigenetics is how histone modifications influence the 3D structure of eukaryotic genomes and, ultimately, how this 3D structure is manifested in gene expression. The wide range of length scales that influence the 3D genome structure presents important challenges; epigenetic modifications to histones occur on scales of angstroms, yet the resulting effects of these modifications on genome structure can span micrometers. There is a scarcity of computational tools capable of providing a mechanistic picture of how molecular information from individual histones is propagated up to large regions of the genome. In this work, a new molecular model of chromatin is presented that provides such a picture. This new model, referred to as 1CPN, is structured around a rigorous multiscale approach, whereby free energies from an established and extensively validated model of the nucleosome are mapped onto a reduced coarse-grained topology. As such, 1CPN incorporates detailed physics from the nucleosome, such as histone modifications and DNA sequence, while maintaining the computational efficiency that is required to permit kilobase-scale simulations of genomic DNA. The 1CPN model reproduces the free energies and dynamics of both single nucleosomes and short chromatin fibers, and it is shown to be compatible with recently developed models of the linker histone. It is applied here to examine the effects of the linker DNA on the free energies of chromatin assembly and to demonstrate that these free energies are strongly dependent on the linker DNA length, pitch, and even DNA sequence. In conclusion, the 1CPN model is implemented in the LAMMPS simulation package and is distributed freely for public use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Recent Code Developments/Improvements to SAM Multi-dimensional Flow Model

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. In addition to its conventional one-dimensional flow network module, the multi-dimensional flow model of SAM offers significant benefits to its end-users, including the U.S. NRC, who uses it to develop reference models for advanced reactor concepts. This report provides a summary of the recent progress achieved under DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program in the continuous code development and improvements of the SAM code, specifically its multi-dimensional flow model. The improvements include enhancements to the physical model, code usability, addressing user feedback, and compliance with the SQA program standards that aim to enhance and maintain the quality of the software.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Sensitivity study of PWR upper vessel flow and phenomena using RELAP5-3D

During normal pressurized water reactor (PWR) operation, water enters the reactor pressure vessel (RPV) from the cold leg and exits through the hot leg. While most of this water flows through the downcomer and reactor core, a number of other flow paths exist, including the core baffle/bypass and the upper plenum spray. The upper plenum sprays normally account for a small fraction (less than 10%) of the total inlet flow, and provide cooling to the upper vessel dome and instrumentation/control rod channels. In the event of a loss-of-coolant accident (LOCA), especially one with core blockage, this alternative flow path may play a key role in maintaining core coolability. Because of the possible safety implications of the upper vessel flow, it is important to ensure the models used to simulate this region of the vessel are accurate. In this study, the model was altered to better reflect the internal flow path of the upper head and this was compared to the reference model. The simulation of interest is a hot leg double-ended guillotine (HL DEG) break followed later by a full blockage of the core and core bypass. In this scenario, the coolant can only reach the core through the upper spray bypass, so its impact on core coolability can be clearly seen. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗