Advances in a multiscale generalized FEM for large-scale simulations.
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We present an open-source framework, SynopFrame, that allows DNA nanotechnology (DNA-nano) experts to analyze and understand molecular dynamics simulation trajectories of their designs. We use a multiscale multi-dimensional abstraction space, connect the representations to a projected conformational space plot of the structure’s temporal sequence, and thus enable experts to analyze the dynamics of their structural designs and, specifically, failure cases of the assembly. In addition, our time-dependent abstraction representation allows the biologists, for the first time in a smooth and structurally clear way, to identify and observe temporal transitions of a DNA-nano design from one configuration to another, and to highlight important periods of the simulation for further analysis. We realize SynopFrame as a dashboard of the different synchronized 3D spatial and 2D schematic visual representations, with a color overlay to show essential properties such as the status of hydrogen bonds. The linking of the spatial, schematic, and abstract views ensures that users can effectively analyze the high-frequency motion. We also categorize the status of the hydrogen bonds into a new format to allow us to color-encode it and overlay it on the representations. To demonstrate the utility of SynopFrame, we describe example usage scenarios and report user feedback.
Approximating the dynamics of atomic nuclei with classical equations of motion in molecular dynamics (MD) simulations causes an overprediction of the specific heat and omits zero-point energy which can have a crucial effect on predictions of the response of materials under dynamical loading. We use quantum and classical thermostats in reactive MD simulations to characterize the effect of energy distribution on the initiation and decomposition of the explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under shock and thermal loading. Shock simulations using the multiscale shock technique (MSST) show that nuclear quantum effects not only increase the temperature rise during dynamical loading but also lower the shock temperature corresponding to the threshold for initiation of chemical reactions. The lower specific heat and presence of zero point energy contribute approximately equally to these effects. Thermal decomposition simulations show that nuclear quantum effects lower the activation barrier associated with reaction compared to classical simulations. Here, comparing quantum and classical simulations as a function of average kinetic energy shows that classical baths result in faster kinetics as compared with quantum ones; we explore the molecular origins of this observation.
High resolution observations of dense plasma impulsive structures moving through an ambient background magnetospheric flows were captured by the Magnetospheric Multiscale mission. The observations show particle heating and acceleration, shock-like wave formation, and whistler wave excitation inside the interface between the dense impulsive plasma structures and the ambient plasma. A multiscale hybrid kinetic simulation provides an explanation of the observed wave-particle interactions with the assumption that the dense plasma structures may be represented by plasma clouds which are formed at the magnetopause layer due to reconnection processes. Plain Language Summary: Dense, impulsive plasma structures moving through a background plasma were captured by the NASA Magnetospheric Multiscale mission. The observations show that the dense structures can generate strong perturbations in the electromagnetic field and shock-like waves. Interactions between these electromagnetic waves and the particles results in particle acceleration. 3-D hybrid kinetic modeling (particle description for ions and fluid description for electrons) was used to investigate the plasma physics of the observed structures. It was assumed that the plasma clouds were formed by magnetic field reconnection inside the magnetopause, which is the interface between the solar wind particles and the cold low-density magnetospheric plasma. The work helps us understand the plasma environment at the interface between the Earth and solar wind, near planetary moons, within astrophysical explosions, and possibly at the interface between the solar wind and local interstellar medium.
A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.
The Virtual Test Bed (VTB) repository hosts a wide range of challenge problems to showcase modeling and simulation capabilities to support advanced reactor demonstration. A coupled multiphysics model of the Mk1 pebble-bed fluoride-salt-cooled high-temperature reactor (PB-FHR) is presented here. The analysis leverages NEAMS tools (Griffin), SAM, Pronghorn, and the MOOSE heat conduction module) for core neutronics, thermal hydraulics of the core and the primary loop, and multiscale fuel performance simulations. The analysis was entirely created by coupling standalone simulations of the reactor previously available on the VTB. All input files and documentation developed for this example are available on the VTB website: \url{mooseframework.inl.gov/virtual_test_bed/}}. This model was featured in the NRIC Tech Talk presented in December 2021.
To support advanced reactor demonstrations, the Virtual Test Bed (VTB) [1] repository hosts a wide range of challenge problems for showcasing modeling and simulation capabil- ities in support of advanced reactor demonstrations. This document presents a coupled multiphysics model of the Mark 1 pebble-bed fluoride-salt-cooled high-temperature reactor (PB-FHR). The analysis leverages NEAMS tools (Griffin [2], SAM [3], Pronghorn [4], and the MOOSE [5] heat con- duction module) for core neutronics, thermal hydraulics of the core and primary loop, and multiscale fuel performance simulations. The analysis was entirely created by coupling standalone simulations of the reactor that were previously available on the VTB. All input files and documentation de- veloped for this example are available on the VTB website: mooseframework.inl.gov/ virtual_test_bed/ . This model was featured in the National Reactor Innovation Cen- ter Tech Talk presented in December 2021.
This report summarizes the lower-length-scale effort during FY 2017 in developing simulation capabilities for the mesoscale: models for microstructure evolution and plasticity in reactor pressure vessel steels. During operation, reactor pressure vessels undergo hardening and embrittlement caused by irradiation induced defect accumulation and irradiation enhanced solute precipitation. Both defect production and solute precipitation initiate on the atomic scale and manifest their eventual effects as degradation in the engineering scale properties. To predict the engineering scale property degradation, multiscale modeling and simulation capabilities are needed to better understand the microstructure evolution and to connect the microstructure feature evolution to the engineering scale material properties. In this report the development of coupling across different length scale models to understand the multi-physics property dedgration problem is discussed. The development of coupling a lattice kinetic Monte Carlo code to cluster dynamics to capture irradiation enhanced diffusion in the formation of defects is summarized. The implementation of a cluster dynamics model with Grizzly to predict Cu percipitate formation is discussed. A summary of the coupling of crystal plasticity and cluster dynamics to predict the effect on reactor pressure steel hardening is given.
Since the events at the Fukushima-Daiichi nuclear power plant in March 2011 significant research has unfolded at national laboratories, universities and other institutions into alternative materials that have potential enhanced accident tolerance when compared to traditional \uo~fuel zircaloy clad fuel rods. One of the potential replacement fuels is uranium silicide (\usi) for its higher thermal conductivity and uranium density. The lower melting temperature is of potential concern during postulated accident conditions. Another disadvantage for \usi~ is the lack of experimental data under power reactor conditions. Due to the aggressive development schedule for inserting some of the potential materials into lead test assemblies or rods by 2022~\cite{bragg-sitton_2014} multiscale multiphysics modeling approaches have been used to provide insight into these materials. \\ \noindent The purpose of this letter report is to highlight the multiscale modeling effort for \usi~fuel as part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Accident Tolerant Fuel (ATF) High Impact Problem (HIP). This fiscal year two new models for \usi~fuel have been incorporated into the BISON fuel performance code~\cite{Williamson2012} based upon lower length scale simulations using the GRASS-SST rate theory code. The models are briefly described in the following sections.
Scientific Machine Learning (SciML) and Artificial Intelligence (AI) will have broad use and transformative effects across the Department of Energy. Accordingly, the January 2018 Basic Research Needs workshop identified six Priority Research Directions (PRDs). The first three PRDs describe foundational research themes that correspond to the need for domain-awareness (PRD #1), interpretability (PRD #2), and robustness (PRD #3). The other three PRDs describe capability research themes and correspond to the three major use cases for massive scientific data analysis (PRD #4), machine learning-enhanced modeling and simulation (PRD #5), and intelligent automation and decision-support for complex systems (PRD #6). The Priority Research Directions provide a sound basis for a coherent, long-term research and development strategy in SciML and AI. Over the last decade, DOE investments in applied mathematics have laid the groundwork for the type of basic research that will underpin key advances in the six PRDs. Such advances will build on the work from leading researchers in optimization, linear algebra, high-performance solvers and algorithms, multiscale modeling and simulation, complex systems research, uncertainty quantification, and the new basic research areas that will emerge from the pursuit of transformative technologies.
Scientific Machine Learning (SciML) and Artificial Intelligence (AI) will have broad use and transformative effects across the Department of Energy. Accordingly, the January 2018 Basic Research Needs workshop identified six Priority Research Directions (PRDs). The first three PRDs describe foundational research themes that correspond to the need for domain-awareness (PRD #1), interpretability (PRD #2), and robustness (PRD #3). The other three PRDs describe capability research themes and correspond to the three major use cases for massive scientific data analysis (PRD #4), machine learning-enhanced modeling and simulation (PRD #5), and intelligent automation and decision-support for complex systems (PRD #6). The Priority Research Directions provide a sound basis for a coherent, long-term research and development strategy in SciML and AI. Over the last decade, DOE investments in applied mathematics have laid the groundwork for the type of basic research that will underpin key advances in the six PRDs. Such advances will build on the work from leading researchers in optimization, linear algebra, high-performance solvers and algorithms, multiscale modeling and simulation, complex systems research, uncertainty quantification, and the new basic research areas that will emerge from the pursuit of transformative technologies.
A coupled ferromagnetic–thermal solver is developed for the multiphysics and multiscale modeling and simulation of nonlinear magnetic materials in the time domain. By adopting a temperature-dependent dynamic hysteresis model, the power loss is characterized and calculated from the solution of Maxwell's equations, which serves as the heat source for the thermal problem. By solving the thermal problem, the temperature change is obtained, and its effect on the magnetic material property can be quantified, which is then coupled back to Maxwell's equations. Due to different temporal characteristics of the electromagnetic fields and the thermal response, the resulting coupled ferromagnetic–thermal system has two significantly different time scales. Such a temporal multiscale issue is addressed with a proposed multiscale time integration method to account for the multiscale coupling between the two physics. With the proposed multiphysics and multiscale modeling method, both the electromagnetic fields and the thermal responses can be captured accurately in a dynamic operation.
A robust and accurate multiphysics engineering simulator is being developed to model the core behavior and system response of pressurized water reactors. This simulator relies on the NESTLE and CTF computer codes to model the neutronics and thermal hydraulics (TH), respectively, inside the core on a nodal scale and on the Reactor Excursion and Leak Analysis Program—Three Dimensional (RELAP5-3D) to model the entire nuclear steam supply system. The RELAP5-3D model includes highly detailed nodalization and multidimensional flow modeling throughout the vessel. Previously, pin-resolved data generated via the Virtual Environment for Reactor Analysis core simulator were used to improve the accuracy of the NESTLE core predictions. The engineering simulator being developed as part of this work uses the 3KEYMASTER platform to couple the enhanced NESTLE model to a nodal-fidelity CTF model to balance run time with accuracy; NESTLE provides node-dependent powers to CTF, and CTF provides node-dependent coolant densities and fuel temperatures to NESTLE.An overlapping domain approach is used for the core TH in which RELAP5-3D provides core boundary conditions based on the system response and CTF provides a node-dependent coolant heating rate to the RELAP5-3D core solution. In the preliminary TH demonstration discussed in this paper, CTF and RELAP5-3D provided similar steady-state core predictions, indicating the hydraulic compatibility between the codes, as well as reasonable and expected behavior under hypothetical transient conditions. This provides an initial step in ongoing efforts toward a robust, multiscale TH/neutronics engineering simulator capability.
This paper reports on the development of reduced models for electron temperature gradient (ETG) driven transport in the pedestal. Model development is enabled by a set of 61 nonlinear gyrokinetic simulations with input parameters taken from pedestals in a broad range of experimental scenarios. The simulation data have been consolidated in a new database for gyrokinetic simulation data, the multiscale gyrokinetic database (MGKDB), facilitating the analysis. The modeling approach may be considered a generalization of the standard quasilinear mixing length procedure. The parameter η, the ratio of the density to temperature gradient scale length, emerges as the key parameter for formulating an effective saturation rule. With a single order-unity fitting coefficient, the model achieves an error of 15%. A similar model for ETG particle flux is also described. We also present simple algebraic expressions for the transport informed by an algorithm for symbolic regression.
Here, we present a data-driven nonlinear uncertainty quantification and propagation framework to study the microstructure-induced stochastic performance of unidirectional (UD) carbon fiber reinforced polymer (CFRP) composites. The proposed approach integrates (1) microscopic image characterization, (2) stochastic microstructure reconstruction, and (3) efficient multiscale finite element simulations enabled by self-consistent clustering (SCA) analysis. To model the complex microstructural variability, the proposed UQ methods take the non-Gaussian uncertainty sources into account through a distribution-free sampling approach leveraging nonparametric and asymptotic statistical tools. A hierarchical conditional sampling strategy enables the simultaneous sampling of multiple sources of uncertainties. Our approach provides insights into the impact of microstructural variabilities, which are shown to have an increasing impact on the nonlinear responses of UD CFRP parts under progressive compression loading and ultimately on the failure rate over time. We discover that before CFRP parts start to fail, a characteristic time period emerges with distinctive uncertainty distributions specific to the microstructure variability and the probability of failure. Identifying the failure time period is crucial to the reliability prediction, which is an essential component of CFRP design.
The Advanced Fuels Campaign (AFC) Execution Plan outlines the strategy, mission, scope, near-term and long-term goals, structure, and organization associated with nuclear fuels and materials research, development, and demonstration activities within the Department of Energy’s (DOE) Nuclear Fuel Cycle and Supply Chain (NFCSC) program. NFCSC has been given responsibility to identify and mature advanced fuel technologies for the DOE using a science-based approach, focused on developing a fundamental understanding of nuclear fuels and materials to drive development of integrated nuclear fuel and materials technology. This science-based approach combines theory, experiments, and multiscale modeling and simulation to achieve a predictive understanding of relevant behaviors ranging from fuel fabrication processes (and their resulting fuel microstructures) through fuel/cladding performance under irradiation (in contrast to more empirical, observation-based approaches frequently used in fuel performance modeling and fuel qualification). The traditional scope of AFC includes the evaluation and development of multiple fuel forms to support two fuel cycle options: once-through and full recycle. The word “fuel” is used generically to include conventional fuels, transmutation targets, and any associated cladding or duct materials. The once-through fuel cycle addresses advanced light water reactor fuels with enhanced performance, extended burnup, and reduced waste generation. In fiscal year (FY) 2012, AFC’s scope expanded to include research, development, and demonstration (RD&D) for light water reactor (LWR) fuels with enhanced accident tolerance. Fuel fabrication activities include the development of innovative methods to enhance process efficiencies, reduce waste, and improve control over as-fabricated fuel microstructural properties to achieve desired in-reactor performance. Using modern modeling and simulation approaches, the objective is to predict fresh fuel properties given the feedstock characteristics and fabrication process parameters. The performance-related activities include small-scale, in-reactor, and out-of-reactor phenomenological testing (distinct from, but synergistic with, integral prototypic testing) and extensive, quantitative characterization (focusing on characterization of fuel and cladding materials at the scale of microstructure) both before and after testing. Larger-scale, prototypic experiments are conducted in concert with phenomenological testing to drive a Fuel Development and Qualification program, incorporating a fundamental understanding of fuel behavior performance characteristics. Then, using the tools developed under the productive science-based approach, fuels will be optimized to meet specific performance requirements, thereby minimizing the need to repeatedly perform large-scale, integral experiments over a wide parametric range as a means of experimental exploration. Two significant initiatives are underway within AFC. First, a gap analysis completed in early FY 2019 identified critical irradiation testing needs that are lacking within the national light water reactor (LWR) fuels testbed since the shutdown of the Halden Reactor in 2018. The identified gaps are for instrumented, prototypic testing of LWR fuels, especially under boiling water reactor conditions, ramp conditions, and conditions leading to fuel failure; these needs exist for supporting current LWR fuels and their possible extension to higher burnups, but are especially urgent relative to near-term development and qualification of accident-tolerant fuels. Recommendations that resulted from the Halden Gap Analysis focused on enhancements at Advanced Test Reactor (ATR) and Transient Reactor Test Facility (TREAT) to fill gaps in testing capabilities relative to these needs. Second, a concerted effort to develop and demonstrate a systematic approach to accelerating the development, testing, and qualification of new fuel systems has been initiated. This is highlighted by a test strategy that combines the considerable advances in multiscale, mechanistic fuel modeling of recent years with a MiniFuel separate effects test program in the High Flux Isotope Reactor (HFIR) and a Fission Accelerated Steady-state Testing (FAST) semi-integral accelerated test program in ATR. This approach is being tested/demonstrated using the metallic fuel system, but if successful it is expected to be extensible to multiple fuel types and diverse applications. This document includes an overview of the NFCSC program, a definition of science-based development of nuclear fuels, near-term goals for Advanced LWR fuels (ALFs), and longer-term goals for Advanced Reactor Fuels (ARFs) RD&D. This includes the activities that will be conducted to achieve success toward the grand challenge, as well as the goals and milestones to be achieved over the next few decades of research and development. Long-term goals are based on the DOE Office of Nuclear Energ
The Advanced Fuels Campaign (AFC) Execution Plan outlines the strategy, mission, scope, near-term and long-term goals, structure, and organization associated with nuclear fuels and materials research, development, and demonstration activities within the Department of Energy’s (DOE) Nuclear Fuel Cycle and Supply Chain (NFCSC) program. NFCSC has been given responsibility to identify and mature advanced fuel technologies for the DOE using a science-based approach, focused on developing a fundamental understanding of nuclear fuels and materials to drive development of integrated nuclear fuel and materials technology. This science-based approach combines theory, experiments, and multiscale modeling and simulation to achieve a predictive understanding of relevant behaviors ranging from fuel fabrication processes (and their resulting fuel microstructures) through fuel/cladding performance under irradiation (in contrast to more empirical, observation-based approaches frequently used in fuel performance modeling and fuel qualification). The traditional scope of AFC includes the evaluation and development of multiple fuel forms to support two fuel cycle options: once-through and full recycle. The word “fuel” is used generically to include conventional fuels, transmutation targets, and any associated cladding or duct materials. The once-through fuel cycle addresses advanced light water reactor fuels with enhanced performance, extended burnup, and reduced waste generation. In fiscal year (FY) 2012, AFC’s scope expanded to include research, development, and demonstration (RD&D) for light water reactor (LWR) fuels with enhanced accident tolerance. Fuel fabrication activities include the development of innovative methods to enhance process efficiencies, reduce waste, and improve control over as-fabricated fuel microstructural properties to achieve desired in-reactor performance. Using modern modeling and simulation approaches, the objective is to predict fresh fuel properties given the feedstock characteristics and fabrication process parameters. The performance-related activities include small-scale, in-reactor, and out-of-reactor phenomenological testing (distinct from, but synergistic with, integral prototypic testing) and extensive, quantitative characterization (focusing on characterization of fuel and cladding materials at the scale of microstructure) both before and after testing. Larger-scale, prototypic experiments are conducted in concert with phenomenological testing to drive a Fuel Development and Qualification program, incorporating a fundamental understanding of fuel behavior performance characteristics. Then, using the tools developed under the productive science-based approach, fuels will be optimized to meet specific performance requirements, thereby minimizing the need to repeatedly perform large-scale, integral experiments over a wide parametric range as a means of experimental exploration. Two significant initiatives are underway within AFC. First, a gap analysis completed in early FY 2019 identified critical irradiation testing needs that are lacking within the national light water reactor (LWR) fuels testbed since the shutdown of the Halden Reactor in 2018. The identified gaps are for instrumented, prototypic testing of LWR fuels, especially under boiling water reactor conditions, ramp conditions, and conditions leading to fuel failure; these needs exist for supporting current LWR fuels and their possible extension to higher burnups, but are especially urgent relative to near-term development and qualification of accident-tolerant fuels. Recommendations that resulted from the Halden Gap Analysis focused on enhancements at Advanced Test Reactor (ATR) and Transient Reactor Test Facility (TREAT) to fill gaps in testing capabilities relative to these needs. Second, a concerted effort to develop and demonstrate a systematic approach to accelerating the development, testing, and qualification of new fuel systems has been initiated. This is highlighted by a test strategy that combines the considerable advances in multiscale, mechanistic fuel modeling of recent years with a MiniFuel separate effects test program in the High Flux Isotope Reactor (HFIR) and a Fission Accelerated Steady-state Testing (FAST) semi-integral accelerated test program in ATR. This approach is being tested/demonstrated using the metallic fuel system, but if successful it is expected to be extensible to multiple fuel types and diverse applications. This document includes an overview of the NFCSC program, a definition of science-based development of nuclear fuels, near-term goals for Advanced LWR fuels (ALFs), and longer-term goals for Advanced Reactor Fuels (ARFs) RD&D. This includes the activities that will be conducted to achieve success toward the grand challenge, as well as the goals and milestones to be achieved over the next few decades of research and development. Long-term goals are based on the DOE Office of Nuclear Energ
Abstract Spin waves in magnetic materials are promising information carriers for future computing technologies due to their ultra‐low energy dissipation and long coherence length. Antiferromagnets are strong candidate materials due, in part, to their stability to external fields and larger group velocities. Multiferroic antiferromagnets, such as BiFeO 3 (BFO), have an additional degree of freedom stemming from magnetoelectric coupling, allowing for control of the magnetic structure, and thus spin waves, with the electric field. Unfortunately, spin‐wave propagation in BFO is not well understood due to the complexity of the magnetic structure. In this work, long‐range spin transport is explored within an epitaxially engineered, electrically tunable, 1D magnonic crystal. A striking anisotropy is discovered in the spin transport parallel and perpendicular to the 1D crystal axis. Multiscale theory and simulation suggest that this preferential magnon conduction emerges from a combination of a population imbalance in its dispersion, as well as anisotropic structural scattering. This work provides a pathway to electrically reconfigurable magnonic crystals in antiferromagnets.