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At least 1,135 records · Page 63

Dust survival rates in clumps passing through the Cas A reverse shock – I. Results for a range of clump densities

ABSTRACT The reverse shock in the ejecta of core-collapse supernovae is potentially able to destroy newly formed dust material. In order to determine dust survival rates, we have performed a set of hydrodynamic simulations using the grid-based code astrobear in order to model a shock wave interacting with clumpy supernova ejecta. Dust motions and destruction rates were computed using our newly developed external, post-processing code paperboats, which includes gas drag, grain charging, sputtering, and grain–grain collisions. We have determined dust destruction rates for the oxygen-rich supernova remnant Cassiopeia A as a function of initial grain sizes and clump gas density. We found that up to $30\,\mathrm{{{\ \rm per\ cent}}}$ of the carbon dust mass is able to survive the passage of the reverse shock if the initial grain size distribution is narrow with radii around ∼10–50 nm for high gas densities, or with radii around $\sim 0.5\!-\!1.5\,\mathrm{\mu m}$ for low and medium gas densities. Silicate grains with initial radii around 10–30 nm show survival rates of up to $40\,\mathrm{{{\ \rm per\ cent}}}$ for medium- and high-density contrasts, while silicate material with micron-sized distributions is mostly destroyed. For both materials, the surviving dust mass is rearranged into a new size distribution that can be approximated by two components: a power-law distribution of small grains and a lognormal distribution of grains having the same size range as the initial distribution. Our results show that grain–grain collisions and sputtering are synergistic and that grain–grain collisions can play a crucial role in determining the surviving dust budget in supernova remnants.

79 ASTRONOMY AND ASTROPHYSICS↗

Parallel-in-Time Simulation Algorithm for Power Electronics: MMC-HVdc System

The complexity in simulating power electronics like modular multilevel converters (MMCs) requires simulation algorithms to speed-up the process. Existing simulation algorithms exploit spatial parallelism to speed-up simulation. With rise in complexity of power electronics and presence of increased number of states within them, there are limits in the speed-up using spatial parallelism. In this paper, a temporal parallelism algorithm based on parallel-in-time methods is developed for simulation of power-electronics-systems. The temporal parallelism algorithm is based on computation of power-electronics-states on coarse and fine time-steps using different models. The models of power-electronics-systems used in coarse and fine time-steps are average-value and detailed models, respectively. The updates to states on coarse time-step are computed serially and are used to initialize the states on fine time-step. The updates on fine time-step are computed in parallel. A translation method is proposed in this paper to update the states on fine time-step from the simulations in the coarse time-step, and vice-versa. The proposed algorithm is applied to simulate MMCs and is validated with respect to a detailed reference MMC model. The proposed algorithm recorded a speed-up of up to 3.47× with 5 cores.

42 ENGINEERING↗

Temperature Field Reconstruction of Surfaces Heated Through Radiative Heat Transfer Using Convolutional Neural Networks

Microreactors could play a crucial role in decarbonizing our energy portfolio. However, their development and implementation come with specific challenges, particularly regarding cost. Due to their compact size and the harsh operational environment, collecting real-time data on reactor operation can be challenging. Many probe designs are unable to withstand extreme conditions (e.g., temperature, radiation) in the reactor. In this context, using convolutional neural networks (CNNs) can pave the way for developing a nonintrusive approach that relies solely on ex-core sensors. A well-trained physics-informed CNN can reconstruct the distribution of a given physical quantity over a domain using only a few sensors, allowing us to reconstruct the desired field distribution even in a limited space or complex geometries where a large array of sensors is impractical. In this work, we present the initial steps toward developing a real-time tool for monitoring the thermal behavior of nuclear reactor pressure vessels. Based on an experimental setup, a computational model using the Multiphysics Object-Oriented Simulation Environment (moose) framework was built, where the Ray Tracing and Heat Conduction modules were used to evaluate the temperature distribution over a convex metal surface heated through radiative heat transfer. This metal surface represents a section of a heated nuclear reactor vessel wall. The model also accounts for solid mechanics physics through the moose Solid Mechanics module. In situ experimental data, acquired from a Texas A&M facility, were used to validate the computational model. Part of the data generated by the moose model was used to train the convolutional neural network to reconstruct the vessel wall's outer surface temperature. The CNN generalization was then compared against the experimental and computational data.

Aldeia Machado, Luiz Carlos↗

Development of a leading simulator/trailing simulator methodology as part of an integrated safety-security analysis for nuclear power plants

Nuclear power plant (NPP) risk assessment is broadly separated into disciplines of nuclear safety, security, and safeguards. Different analysis methods and computer models have been constructed to analyze each of these as separate disciplines. However, due to the complexity of NPP systems, there are risks that can span all these disciplines and require consideration of safety-security (2S) interactions which allows a more complete understanding of the relationship among these risks. In this work, a novel leading simulator/trailing simulator (LS/TS) method is introduced to integrate multiple generic safety and security computer models into a single, holistic 2S analysis. A case study is performed using this novel method to determine its effectiveness. The case study shows that the LS/TS method avoided introducing errors in simulation, compared to the same scenario performed without the LS/TS method. A second case study is then used to illustrate an integrated 2S analysis which shows that different levels of damage to vital equipment from sabotage at a NPP can affect accident evolution by several hours.

42 ENGINEERING↗

Material Protection, Accounting, and Control Technologies (MPACT) Advanced Integration Roadmap

The development of sustainable advanced nuclear fuel cycles is a long-term goal of the Office of Nuclear Energy’s (DOE-NE) Fuel Cycle Technologies program. The Material Protection, Accounting, and Control Technologies (MPACT) campaign is supporting research and development (R&D) of advanced instrumentation, analysis tools, and integration methodologies to meet this goal (Miller, 2015). This advanced R&D is intended to facilitate safeguards and security by design of fuel cycle facilities. The lab-scale demonstration of a virtual facility, distributed test bed, that connects the individual tools being developed at National Laboratories and university research establishments, is a key program milestone for 2020. These tools will consist of instrumentation and devices as well as computer software for modeling, simulation and integration.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Material Protection, Accounting, and Control Technologies (MPACT) Advanced Integration Roadmap

The development of sustainable advanced nuclear fuel cycles is a long-term goal of the Office of Nuclear Energy’s (DOE-NE) Fuel Cycle Technologies program. The Material Protection, Accounting, and Control Technologies (MPACT) campaign is supporting research and development (R&D) of advanced instrumentation, analysis tools, and integration methodologies to meet this goal (Miller, 2015). This advanced R&D is intended to facilitate safeguards and security by design of fuel cycle facilities. The lab-scale demonstration of a virtual facility, distributed test bed, that connects the individual tools being developed at National Laboratories and university research establishments, is a key program milestone for 2020. These tools will consist of instrumentation and devices as well as computer software for modeling, simulation and integration.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Final Report - PyVERAIn: An Open Source, Python-based CASL Preprocessing Platform for Reactor Geometry, Code Discretizations, and Parallel Domain Decompositions

The introduction of advanced modeling and simulation practices over the last several decades has proven to produce better products, more quickly, and at the reduced cost. This computational experimentation has enabled the design and development of a variety of innovative products by reducing the need to build expensive prototypes, and by allowing rapid, comprehensive design studies across a wide range of products. Despite these successes, there are significant barriers to widespread adoption of these tools. This project aims to address several of these barriers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Modeling of Liquid Hydrogen Tank Cooled with Para-Orthohydrogen Conversion

With the accelerating development of liquid-hydrogen storage facilities, the problem of boil-off hydrogen losses becomes very important. A promising method to reduce these losses is to utilize the endothermic para-orthohydrogen conversion of vented hydrogen, which can effectively decrease heat loads on a hydrogen tank. To model such a process, a hybrid computational model has been developed, based on the application of computational fluid dynamics for an ullage space, where knowledge of thermal stratification is important, and reduced-order models for other system elements. The simulation results for a spheroidal tank in selected conditions indicated a 10–25% reduction of boil-off losses due to cooling produced by vented hydrogen undergoing para-ortho-conversion.

08 HYDROGEN↗

Impact of Variable Gas Mixtures on Bubble Size Distribution and Mass Transfer in Gas Fermentation Reactors

Gas fermentation has emerged as a promising new technology for the generation of fuels and chemicals from mixtures of greenhouse and energy rich gas streams (CO2/CH4/H2/CO) via microbial bioreaction. Example pathways include biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Effective Gas-liquid mass-transfer is an important physical phenomenon that determines the design and scale-up of these systems. There is currently a knowledge-gap regarding bubble-size distributions when using a mixture of gases with vastly different properties, which can have a significant impact on overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a detailed multiphase computational-fluid-dynamics (CFD) model to study the impact of gas-mixtures on overall mass-transfer in bubble column and air-lift reactors. The CFD tool previously developed by the authors (1) for simulating aerobic fermentation reactors at scale is used in this study. The Reynolds-averaged mass, momentum, energy, and species transport equations are solved for interpenetrating gas and liquid phase in this model. We use a population balance-based bubble-size-distribution model that is validated against small-scale experiments in our solver. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient is analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors.

BIOMASS FUELS,MATHEMATICS AND COMPUTING↗

Dakota Uncertainty Quantification Methods Applied to the CFD code Nek5000

Predictive modeling and simulation of the performance of a nuclear reactor and its fuel is a challenging task because of the large number of coupled physical phenomena that must be addressed. In addition to this intrinsic complexity, model uncertainty must be accounted for in any analysis if the model will be used to facilitate design or operational decisions which may impact safety and performance. Rigorous, structured uncertainty analyses are performed by first characterizing the model's input uncertainties and, by propagating the uncertainty through the model in order to estimate the output's uncertainty. This paper presents the state of advancement of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) project to characterize the uncertainty of the CFD code Nek5000 using the Dakota package. Nek5000 is a high order spectral element computational fluid dynamics (CFD) code developed at Argonne National Laboratory for high resolution spectral-filtered large eddy simulations (LESs) and unsteady Reynolds averaged Navier-Stokes (RANS) simulations. The Dakota package developed at Sandia National Laboratory can be integrated with many scientific and engineering codes to facilitate efficient, effective uncertainty quantification (UQ) and sensitivity analyses. Dakota is designed to interface with external packages/codes such as Nek5000 through a script-driven interface called fork. Such interface provides maximum flexibility to the users for pre- and post-processing tasks preceding and following each function evaluation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

CFD Simulation of the Dosing Behavior within the Atomic Layer Deposition Feeding System

The effective operation of atomic layer deposition (ALD) feeding system is the premise of realizing specific ALD processes. In the present work, a detailed computational fluid dynamics (CFD) model of the feeding system has been developed and validated, which accounts for the roles of ALD valves and manifolds. A numerical simulation of the compressible fluid flow and heat/mass transfer within the feeding system was conducted. The dosing amounts and the spatiotemporal distributions of the precursors can be accurately predicted using the CFD model, as validated by experimental results. Different precursors, operating conditions, and structures of the feeding system were simulated and analyzed to examine the operating flexibility of the feeding system. The simulation results can be adopted as the upstream boundary conditions for simulations of the ALD process in the reaction chamber. The substrate-scale simulation indicates that the effect of the feeding system on the film deposition is highly related to the surface kinetics of ALD. The present work can serve as a guide for the development and optimization of different ALD-based processes via proper operation and even the design of the feeding system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Wind farm structural response and wake dynamics for an evolving stable boundary layer: computational and experimental comparisons

Abstract. The wind turbine design process requires performing thousands of simulations for a wide range of inflow and control conditions, which necessitates computationally efficient yet time-accurate models, especially when considering wind farm settings. To this end, FAST.Farm is a dynamic-wake-meandering-based mid-fidelity engineering tool developed by the National Renewable Energy Laboratory targeted at accurately and efficiently predicting wind turbine power production and structural loading in wind farm settings, including wake interactions between turbines. This work is an extension of a study that addressed constructing a diurnal cycle evolution based on experimental data (Quon, 2024). Here, this inflow is used to validate the turbine structural and wake-meandering response between experimental data, FAST.Farm simulation results, and high-fidelity large-eddy simulation results from the coupled Simulator fOr Wind Farm Applications (SOWFA)–OpenFAST tool. The validation occurs within the nocturnal stable boundary layer when corresponding meteorological and turbine data are available. To this end, we compared the load results from FAST.Farm and SOWFA–OpenFAST to multi-turbine measurements from a subset of a full-scale wind farm. Computational predictions of blade-root and tower-base bending loads are compared to 10 min statistics of strain gauge measurements during 3.5 h of the evolving stable boundary layer, generally with good agreement. This time period coincided with an active wake-steering campaign of an upstream turbine, resulting in time-varying yaw positions of all turbines. Wake meandering was also compared between the computational solutions, generally with excellent agreement. Simulations were based on a high-fidelity precursor constructed from inflow measurements and using state-of-the-art mesoscale-to-microscale coupling.

17 WIND ENERGY↗

MULTIDIMENSIONAL NUMERICAL SIMULATIONS OF REACTING FLOW IN A NON-PREMIXED ROTATING DETONATION ENGINE

Over the last two decades, detonation based propulsion has received a great deal of attention as a potential means to achieve significant improvement in the performance of air-breathing and rocket engines. Detonative combustion mode is particularly interesting due to the resulting pressure gain from reactants to products, faster heat release, decreased entropy generation, more available work and higher thrust compared to conventional deflagrative combustion. Rotating detonation engine (RDE) is one such novel combustor concept. Realistic RDE configurations utilize separate fuel and air injection schemes, hence are not perfectly premixed. Moreover, RDE performance is governed by a large number of design parameters and operating conditions. In this context, computational fluid dynamics (CFD) has the potential to enhance the understanding of RDE combustion and aid future development/optimization of this technology. In the present work, a CFD model was developed to simulate a representative non-premixed RDE combustor. Unsteady Reynolds-Averaged Navier-Stokes (RANS) simulations were performed for the full combustor geometry (including the separate fuel and air injection ports), with hydrogen as fuel and air as the oxidizer. Adaptive mesh refinement (AMR) was incorporated to achieve a trade-off between model accuracy and computational expense. A finite-rate chemistry model along with a 10-species detailed kinetic mechanism was employed to describe the H2-Air combustion chemistry. Two operating conditions were simulated, corresponding to the same global equivalence ratio of unity but different fuel and air mass flow rates. For both conditions, the capability of the model to capture the essential detonation wave dynamics was assessed. A validation study was performed against experimental data available on detonation wave frequency/height, reactant fill height, oblique shock angle, axial pressure distribution in the channel, and fuel/air plenum pressure. The CFD model predicted the sensitivity of these wave characteristics to the operating conditions with good accuracy, both qualitatively and quantitatively. The present CFD model offers a potential capability to perform rapid design space exploration and/or performance optimization studies for realistic full-scale RDE configurations.

Pal, Pinaki↗

Modeling and Analysis of a Heat Pump Clothes Dryer with Thermal Energy Storage

Clothes drying is an energy-intensive process that causes significant electricity consumption and carbon emissions in the US. Approximately 83% of Households in the US own a tumble clothes dryer at home and 80% of dryers are electrical resistance dryers with low energy efficiency. Heat pump technology makes it possible for highly efficient and clean drying. Additionally, the ventless design of heat pump clothes dryers (HPCD) provides more installation flexibility. HPCD involves three primary mediums: wet clothes, a closed air loop, and a refrigerant circuit. The evaporator is used to dehumidify the wet air and the condenser is used to re-heat the dry air. One of the critical technological barriers to HPCD market penetration is its long drying time, primarily due to the relatively low discharging temperature and the slow response during the warm-up period. In this study, the thermal energy storage (TES) technology is adopted to address this challenge by providing pre-heating of air prior to the condenser to increase the operating temperature of the process air. The heat pump will charge the phase change material (PCM) in the TES device with heating energy during clothes washing and the PCM will discharge the stored heat to facilitate air heating during clothes drying. To analyze the optimal design and potential for energy saving and drying time reduction, a mathematical model of the HPCD system was developed. The HPCD is a highly dynamic system with a coupled heat and mass transfer and heat pumping cycle. This paper provides solutions to simulate the transient behavior of the system while maintaining low computational cost. The modeling result indicates reduced energy consumption and drying time by integrating TES with HPCD, as compared to electrical resistance dryers. The study can provide significant insights into improving building flexibility with TES and smart appliances.

Liu, Xiaoli↗

Automated Parameterized CFD Simulations of Phase-Change Material Embedded Heat Exchangers

Thermal storage can be implemented using Phase-Change Materials (PCM), which absorb significant latent heat with a relatively small temperature change. PCM phase-change processes are transient and are driven by thermal diffusion and natural convection – the latter, especially for melting process. Modeling and simulation of PCM heat exchangers is typically computationally intensive due to the relative complex time-dependent underlying physics. This paper presents a study investigating a single straight tube with circular transverse fins in the vertical orientation, using PCM’s with 37oC nominal melting temperature, leveraging automated parametric CFD simulations. The computational domain is reduced to 2D axisymmetric for a segment of the HX comprising a region in between two fins with constant wall temperature as boundary condition. This approach allows for faster evaluations of the transient thermal characteristics for a given design space of interest. Correlations and reduced order models (ROM’s) are developed. Results indicate that the ROM’s reproduce the CFD simulations with high accuracy for designs from the training data set, however, designs from cross-validation and test sets do not always have good agreement. The limited number of designs in the training set is a possible cause for the lack of robustness of the ROM’s and thus additional training designs will be added in future work. The ROM’s solve the simulations on average 500,000 times faster than CFD.

25 ENERGY STORAGE↗

Role of Macromolecular Structure in the Ultrafast Energy and Electron Transfer Dynamics of a Light-Harvesting Polymer

Ultrafast energy and electron transfer (EnT and ET, respectively) are characterized in a light-harvesting assembly based on a π-conjugated polymer (poly(fluorene)) functionalized with broadly absorbing pendant organic isoindigo (iI) chromophores using a combination of femtosecond transient absorption spectroscopy and large-scale computer simulation. Photoexcitation of the π-conjugated polymer leads to near-unity quenching of the excitation through a combination of EnT and ET to the iI pendants. The excited pendants formed by EnT rapidly relax within 30 ps, whereas recombination of the charge-separated state formed following ET occurs within 1200 ps. A computer model of the excited-state processes is developed by combining all-atom molecular dynamics simulations, which provides a molecular-level view of the assembly structure, with a kinetic model that accounts for the multiple excited-state quenching pathways. In conclusion, direct comparison of the simulations with experimental data reveals that the underlying structure has a dramatic effect on the partitioning between EnT and ET in the polymer assembly, where the distance and orientation of the pendants in relation to the backbone serve to direct the dominant quenching pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

ARM Data-Oriented Metrics and Diagnostics Package for Climate Model Evaluation

A Python-based metrics and diagnostics package is currently being developed by the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Infrastructure Team at Lawrence Livermore National Laboratory (LLNL) to facilitate the use of long-term, high-frequency measurements from the ARM Facility in evaluating the regional climate simulation of clouds, radiation, and precipitation. This metrics and diagnostics package computes climatological means of targeted climate model simulation and generates tables and plots for comparing the model simulation with ARM observational data. The Coupled Model Intercomparison Project (CMIP) model data sets are also included in the package to enable model intercomparison as demonstrated in Zhang et al. (2017). The mean of the CMIP model can serve as a reference for individual models. Basic performance metrics are computed to measure the accuracy of mean state and variability of climate models. The evaluated physical quantities include cloud fraction, temperature, relative humidity, cloud liquid water path, total column water vapor, precipitation, sensible and latent heat fluxes, and radiative fluxes, with plan to extend to more fields, such as aerosol and microphysics properties. Process-oriented diagnostics focusing on individual cloud- and precipitation-related phenomena are also being developed for the evaluation and development of specific model physical parameterizations. The version 1.0 package is designed based on data collected at ARM’s Southern Great Plains (SGP) Research Facility, with the plan to extend to other ARM sites. The metrics and diagnostics package is currently built upon standard Python libraries and additional Python packages developed by DOE (such as CDMS and CDAT). The ARM metrics and diagnostic package is available publicly with the hope that it can serve as an easy entry point for climate modelers to compare their models with ARM data. In this report, we first present the input data, which constitutes the core content of the metrics and diagnostics package in section 2, and a user's guide documenting the workflow/structure of the version 1.0 codes, and including step-by-step instruction for running the package in section 3.

54 ENVIRONMENTAL SCIENCES↗

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗