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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Comparing event generator predictions and ab initio calculations of ν- 12 C neutral-current quasielastic scattering at 1 GeV

The measurement of neutrino oscillations and exotic physics searches are important parts of the physics program in the near future, with new state-of-the-art experiments planned within the next decade. Future and modern experiments in these fields will make use of nuclear targets. Event generators (EGs) are software used in the analysis of neutrino oscillation experiments. EGs are used to predict kinematic observables for a range of neutrino energies. These simulations make use of simple models of nucleon dynamics. As such, they may fail to capture features of more rigorous theoretical calculations. This work compares EG performance to nuclear theory calculations by comparing observables generated in the two frameworks. We provide a common set of definitions between theory and experiment and assess the adequacy of the implementation of two nuclear physics models in EG simulations. Neutral-current quasielastic (NCQE) scattering events for neutrinos and antineutrinos on a 12 C target are simulated with a specific EG, NEUT, used by the T2K experiment for its analysis. The simulated cross sections are compared to analytic calculations from nuclear theory within the factorization scheme. We compare the NEUT implementation of two different models on nuclear spectral functions: the relativistic Fermi gas (RFG) and the correlated basis spectral function (CBF) to analytic calculations of the same models in the factorization scheme. For both nuclear physics models, we compare the appearance of features in the distributions relevant to experimental analyses. The peak of the cross section dσ/(dΩ dω) is consistent in energy transfer, ω, for RFG and CBF simulations. Qualitatively, the shape of the simulated distribution is similar to the one obtained through theory calculations; however, there are some discrepancies between the theory calculations and the NEUT simulation. While the EG simulations and analytic calculations with the same model of nuclear dynamics show similar overall features, there are still differences between the two. These results demonstrate the importance of benchmarking EGs so their nuclear physics implementations can be improved for the analysis of future experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

1D model of tokamak scrape-off layer and divertor plasmas: Dimensionless parameters and the results of numerical simulations

Solutions of a 1D model of the scrape-off layer and a divertor plasma in a tokamak are analyzed on the basis of dimensionless parameters governing the physics of both plasma and neutral transport and atomic physics processes. Numerical simulations based on fluid plasma and Monte Carlo neutral modeling confirm earlier results obtained with simplified analytic considerations and numerical simulations performed with fluid neutral description and demonstrate bifurcation of plasma parameters. Further, these simulations also confirm that the major physical reasons for the rollover of the plasma flux to the target, which is the key feature of the phenomenon of divertor plasma detachment, are the impurity radiation loss and plasma recombination. It is suggested that simulations of the edge plasma based on dimensionless parameters provide a powerful tool for checking the consistency of the physics incorporated in existing complex 2D codes used for edge plasma modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulation of the RF system with reversed phasing

In this paper we report on the ELEGANT simulation for the Electron Storage Ring (ESR) RF system with reversed phasing using the lattice version of 5.3 at 5 GeV energy. The full beam dynamics results, including energy spread, bunch length and centroid offset as a function of bunch number in the train are presented. Some of the RF system related parameters, required as the input for particle tracking simulations, have been calculated analytically using the RF system related equations. The obtained results has been compared with the results simulated by Tianmu Xin, Michael Blaskiewicz and Gabriele Bassi using C++ and the SPACE codes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Coupled Lattice Boltzmann Modeling Framework for Pore-Scale Fluid Flow and Reactive Transport

In this paper, we propose a modeling framework for pore-scale fluid flow and reactive transport based on a coupled lattice Boltzmann model (LBM). We develop a modeling interface to integrate the LBM modeling code parallel lattice Boltzmann solver and the PHREEQC reaction solver using multiple flow and reaction cell mapping schemes. The major advantage of the proposed workflow is the high modeling flexibility obtained by coupling the geochemical model with the LBM fluid flow model. Consequently, the model is capable of executing one or more complex reactions within desired cells while preserving the high data communication efficiency between the two codes. Meanwhile, the developed mapping mechanism enables the flow, diffusion, and reactions in complex pore-scale geometries. We validate the coupled code in a series of benchmark numerical experiments, including 2D single-phase Poiseuille flow and diffusion, 2D reactive transport with calcite dissolution, as well as surface complexation reactions. The simulation results show good agreement with analytical solutions, experimental data, and multiple other simulation codes. In addition, we design an AI-based optimization workflow and implement it on the surface complexation model to enable increased capacity of the coupled modeling framework. Compared to the manual tuning results proposed in the literature, our workflow demonstrates fast and reliable model optimization results without incorporating pre-existing domain knowledge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Comparative investigations of multi-fidelity modeling on performance of electrostatically-actuated cracked micro-beams

Silicon is a commonly used material for the fabrication of beams for use in micro-electrical-mechanical systems (MEMS). Although silicon is a brittle material, it has been shown to accumulate fatigue damage at the micro-scale. Understanding the effect this has on the overall device performance is critical to the design of reliable devices. Analytical methods for modeling damage provide expedient results but are limited by broad modeling assumptions. Numerical models account for more detailed physical phenomena but can be computationally intensive. In this work, two different crack scenarios are modeled using both analytical techniques and 3D computational simulations. First, the effects of a single surface crack on the static deflection and natural frequency of an electrostatically actuated micro-beam are formulated and compared. Then, a new method for approximating damage associated with realistic distributed crack networks is formulated for use in an analytical model and numerical simulations. A method for utilizing experimentally derived crack statistics to inform the analytical and numerical distributed crack models is developed. Good agreement between the analytical and numerical models is obtained for both crack scenarios. Altogether, these models can be used to effectively simulate a variety of damage and fatigue behaviors in silicon-based MEMS devices.

42 ENGINEERING↗
DOE OSTI2026

Ion Trapping Studies and Mitigation Strategies for the EIC ERL-Based Strong Hadron Cooler

An Energy Recovery Linac based strong hadron cooler was previously considered for the Electron-Ion Collider. The required electron beam parameters for variable-energy strong hadron cooling place significant constraints on ion trapping and collective effects. This paper presents initial studies of these constraints through a combination of analytical modelling and numerical simulations of ion production, trapping behaviour, and mitigation strategies. A multi-bunch tracking framework based on ELEGANT with the ionEffects module is used to simulate machine operation over millisecond time scales, corresponding to more than 3 × 10^5 electron bunches. The simulations include modelling of ionisation processes together with transverse electron–ion dynamics, allowing the evolution and accumulation of ions to be investigated. Analytical expressions based on Gaussian beam distributions are used to estimate ion trapping conditions and benchmark the simulation results. A bi-periodic bunch spacing scheme is also investigated as a possible mitigation method by detuning the ion oscillation frequency. These studies provide an initial assessment of ion trapping in the strong hadron cooler and demonstrate possible approaches for reducing beam–ion effects.

Bi, R. [Lancaster University, Cockcroft Institute]↗
DOE OSTI2021

FEA-aided investigation of the effective thermal conductivity in a medium with embedded spheres

For multiple applications in nuclear energy, the ability to accurately represent material behavior with a simplified model is important to facilitate practical engineering-scale simulations. Here, we focus on the homogenized thermal response of a medium containing spherical inclusions, similar to a fuel form (compact or pebble) containing (TRISO) particles. A review on effective thermal conductivity (ETC) modeling is performed considering a random distribution of mono-sized spherical inclusions in a continuous matrix, with a primary focus on the analytical models. Finite element simulations are performed to evaluate each analytical model in varying material conditions. The model predictions are compared with the expected results obtained from the finite element predictions in addition to the Wiener and Hashin-Shtrikman bounds. Lastly, we included a practical discussion on the homogenization applied to a TRISO fuel pebble.

42 ENGINEERING↗
DOE OSTI2024

Gravitational waves from binary neutron star mergers with a spectral equation of state

In numerical simulations of binary neutron star systems, the equation of state of the dense neutron star matter is an important factor in determining both the physical realism and the numerical accuracy of the simulations. Some equations of state used in simulations are C 2 or smoother in the pressure/density relationship function, such as a polytropic equation of state, but may not have the flexibility to model stars or remnants of different masses while keeping their radii within known astrophysical constraints. Other equations of state, such as tabular or piece-wise polytropic, may be flexible enough to model additional physics and multiple stars' masses and radii within known constraints, but are not as smooth, resulting in additional numerical error. We will study in this paper a recently developed family of equation of state, using a spectral expansion with sufficient free parameters to allow for a larger flexibility than current polytropic equations of state, and with sufficient smoothness to reduce numerical errors compared to tabulated or piece-wise polytropic equations of state. We perform simulations at three mass ratios with a common chirp mass, using two distinct spectral equations of state, and at multiple numerical resolutions. We evaluate the gravitational waves produced from these simulations, comparing the phase error between resolutions and equations of state, as well as with respect to analytical models. From our simulations we estimate that the phase difference at merger for binaries with a dimensionless weighted tidal deformability difference greater than Δ$\tilde{Λ}$=55 can be captured by the SpEC code for these equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

On the Impact of Bus Dwelling on Macroscopic Fundamental Diagrams

Network macroscopic fundamental diagrams (MFDs) have recently been shown to exist in real-world urban traffic networks. When present, MFDs can be used to model traffic dynamics within an urban network by dividing the network into a set of spatially compact homogeneous regions and tracking the average level of congestion in each region. Existing analytical methods to estimate MFD mostly focus on the behavior of a single type of vehicle and do not capture the patterns of mixed traffic (e.g., cars and buses). The existence of buses matters since a bus will block the movements of other vehicles when it dwells at the bus stop. This paper proposes an analytical method to estimate the impact of bus dwelling on a network’s MFD based on the network’s geometric features, traffic control strategies, and bus operation parameters, and validates the performance of the proposed method using simulations based on microscopic traffic models. Comparisons of the analytical and simulation results show that the proposed analytical method can generally provide a good estimate of the lower bound and upper bound of the network’s MFD.

Xu, Guanhao↗
DOE OSTI2020

Wavelet-based local mesh refinement for rainfall–runoff simulations

A wavelet-based local mesh refinement (wLMR) strategy is designed to generate multiresolution and unstructured triangular meshes from real digital elevation model (DEM) data for efficient hydrological simulations at the catchment scale. The wLMR strategy is studied considering slope- and curvature-based refinement criteria to analyze DEM inputs: the slope-based criterion uses bed elevation data as input to the wLMR strategy, whereas the curvature-based criterion feeds the bed slope data into it. The performance of the wLMR meshes generated by these two criteria is compared for hydrological simulations; first, using three analytical tests with the systematic variation in topography types and then by reproducing laboratory- and real-scale case studies. The bed elevation on the wLMR meshes and their simulation results are compared relative to those achieved on the finest uniform mesh. Repeated analytical tests show that the slope- and curvature-based criteria are equally effective with the wLMR strategy, and that it is easier to decide which criterion to take in relation to the (regular) shape of the topography. For the realistic case studies: (i) slope analysis provides a better metric to assess the correlation of a wLMR mesh to the fine uniform mesh and (ii) both criteria predict outlet hydrographs with a close predictive accuracy to that on the uniform mesh, but the curvature-based criterion is found to slightly better capture the channeling patterns of real DEM data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Hybrid simulations of sub-cyclotron compressional and global Alfvén eigenmode stability in spherical tokamaks

A comprehensive numerical study has been conducted in order to investigate the stability of beam-driven, sub-cyclotron-frequency compressional Alfvén eigenmodes (CAEs) and global Alfvén eigenmodes (GAEs) in low-aspect-ratio plasmas for a wide range of beam parameters. The presence of CAEs and GAEs has previously been linked to anomalous electron temperature profile flattening at high beam powers in NSTX experiments, prompting a further examination of the conditions necessary for their excitation. Linear simulations have been performed with the hybrid MHD–kinetic initial value code HYM in order to capture the general Doppler-shifted cyclotron resonance that drives the modes. Additionally, three distinct types of modes were found in the simulations—co-CAEs, cntr-GAEs, and co-GAEs—with differing spectral and stability properties. The simulations revealed that unstable GAEs are more ubiquitous than unstable CAEs, which is consistent with experimental observations, as they are excited at lower beam energies and generally have larger growth rates. Local analytic theory is used to explain key features of the simulation results, including the preferential excitation of different modes based on beam injection geometry and the growth rate dependence on the beam injection velocity, critical velocity, and degree of velocity space anisotropy. The background damping rate is inferred from the simulations and analytically estimated for relevant sources absent from the simulation model, indicating that co-CAEs are closer to marginal stability than modes driven by the cyclotron resonances.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

First Annual Report on Development of Microwave Resonant Cavity Transducer for Fluid Flow Sensing: Development of Sensor Performance Model of Microwave Cavity Flow Meter for Advanced Reactor High Temperature Fluids

We are investigating a microwave cavity-based transducer for in-core high-temperature fluid flow sensing in molten salt cooled reactors (MSCR) and sodium fast reactors (SFR). This sensor is a hollow metallic cylindrical cavity, which can be fabricated from stainless steel, and as such is expected to be resilient to radiation, high temperature and corrosive environment of MSCR and SFR. The principle of sensing consists of making one wall of the cylindrical cavity flexible enough so that dynamic pressure, which is proportional to fluid velocity, will cause membrane deflection. Membrane deflection causes cavity volume change, which leads to a shift in the resonant frequency. Feasibility of the sensor was initially investigated with analytical derivations and with COMSOL RF Module computer simulations of resonant frequency spectral shift due to uniform load. We also investigated the mechanical integrity of the flowmeter’s membrane through analytical modelling and COMSOL Structural Mechanics Module computer simulations. Both the analytic model and COMSOL model showed that maximum stresses on the plate, which are at the radial boundary of the plate, are three orders of magnitude smaller than the material’s yield strength and ultimate tensile strength. This indicates that the sensor is at a low risk of mechanical failure. Using results from models, we have developed an initial design for a microwave K-band sensor. A cylindrical resonator prototype was fabricated from brass for the initial tests. The external dimensions of the cavity are matched to the flange of a standard WR-42 waveguide. Microwave field is coupled into the resonant cavity through a subwavelength-size aperture. A test article was developed consisting of a piping Tee with a bulkhead WR-42 microwave waveguide installed in a leak-proof assembly. A microwave waveguide circulator was installed in the setup to suppress the effect of reflections at the cavity entrance by increasing the isolation between the input and the output port. Preliminary spectral characterization of cavity spectral response was performed with a portable PXIe chassis microwave VNA with a custom GUI. Preliminary dry tests of the transducer response were conducted with a set of calibrated weights. Transducer frequency shift was shown to be monotonically increasing with increasing pressure. The next steps will involve investigation of the transducer performance for water flow sensing.

42 ENGINEERING↗
DOE OSTI2021

State predictive information bottleneck

We report the ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states, and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work we propose a deep learning based state predictive information bottleneck approach to learn the RC from high-dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is connected to the committor in chemical physics and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time delay or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Penetration Through Slots in Cylindrical Cavities Operating at Fundamental Cavity Modes

In this article, we examine the coupling into an electrically short azimuthal slot on a cylindrical cavity operating at fundamental cavity modal frequencies. We first develop a matched bound formulation through which we can gather information for maximum achievable levels of interior cavity fields. Actual field levels are below this matched bound; therefore, we also develop an unmatched formulation for frequencies below the slot resonance to achieve a better insight on the physics of this coupling. Good agreement is observed between the unmatched formulation, full-wave simulations, and experimental data, providing a validation of our analytical models. We then extend the unmatched formulation to treat an array of slots, found again in good agreement with full-wave simulations. These analytical models can be used to investigate ways to mitigate electromagnetic interference and electromagnetic compatibility effects within cavities.

42 ENGINEERING↗
DOE OSTI2025

Myna: Connecting powder bed fusion build data to simulation tools for digital twin applications

Additive manufacturing (AM), as a digital process, can generate a detailed digital thread linking a part’s design and manufacturing to its operational performance. As AM systems advance, an increasing amount of process data is stored in manufacturing databases. In principle, this data can be utilized by simulation-based digital twin approaches, such as real-time process control and asynchronous post-processing guidance. However, few tools currently exist for systematically integrating digital thread data with computational tools. Here, in this study, we propose a software package, called Myna, for connecting data from powder bed fusion processes to simulation tools. The utility of such a platform is demonstrated using build data from the Oak Ridge National Laboratory Manufacturing Demonstration Facility “Peregrine v2023-10” public dataset to automatically configure and run 54 semi-analytical 3DThesis melt pool simulations, 78 numerical Additive FOAM melt pool simulations, and 3 ExaCA microstructure simulations. The simulated, spatially registered microstructures are then compared directly with electron backscatter diffraction characterization of the corresponding as-built part locations. The resulting simulated microstructure showed variation as a function of process parameters, particularly stripe width; however, the experimental data had little variation between the microstructure texture and grain size resulting from different processing conditions. Analysis of the discrepancies suggest that it is possible a two-phase ferritic-austenitic solidification model is needed to accurately predict grain size and texture for certain stainless steel 316L feedstock compositions under powder bed fusion conditions, providing direction for future research. As illustrated here, due to the number and complexity of the simulations involved in AM process-structure–property predictions, automated methods to connect process data and simulations will remain necessary tools for testing hypotheses and implementing digital twin applications.

Knapp, Gerald L. [Oak Ridge National Laboratory (O↗
DOE OSTI2021

Evaluation of the Generation-2 Dechlorination Apparatus for Treating Salt Wastes

This document satisfies the requirements for two milestones, i.e., M2FT-21PN030103021 and M3FT-21PN030103026, which are described in detail below. Also, details for the work package at the Pacific Northwest National Laboratory (PNNL) are provided below. The goal of this milestone was to demonstrate the generation-2 dechlorination apparatus (G2DA) for removing Cl from chloride-based electrochemical salt simulants. The two salts chosen for this initial study were KCl to simulate a component from the eutectic salt (LiCl is harder to detect with analytical instruments) and CsCl to simulate a fission product chloride that might be present in these types of waste streams. The overall scope of this work included receiving, installing, and testing the G2DA. This new system was designed to address several shortcomings identified with the generation-1 apparatus (G1DA), which are described in detail within this document. The G2DA was designed to address all of these shortcomings. The studies presented in here show that the G2DA worked as intended and will help provide scaled-up batches for additional testing at Argonne National Laboratory.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗