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DOE OSTI2016

Helium reionization simulations. I. Modeling quasars as radiation sources

We introduce a new project to understand helium reionization using fully coupled N-body, hydrodynamics, and radiative transfer simulations. This project aims to capture correctly the thermal history of the intergalactic medium as a result of reionization and make predictions about the Lyα forest and baryon temperature–density relation. The dominant sources of radiation for this transition are quasars, so modeling the source population accurately is very important for making reliable predictions. In this first paper, we present a new method for populating dark matter halos with quasars. Our set of quasar models includes two different light curves, a lightbulb (simple on/off) and symmetric exponential model, and luminosity-dependent quasar lifetimes. Our method self-consistently reproduces an input quasar luminosity function given a halo catalog from an N-body simulation, and propagates quasars through the merger history of halo hosts. After calibrating quasar clustering using measurements from the Baryon Oscillation Spectroscopic Survey, we find that the characteristic mass of quasar hosts is M{sub h}∼2.5×10{sup 12} h{sup −1} M{sub ⊙} for the lightbulb model, and M{sub h}∼2.3×10{sup 12} h{sup −1} M{sub ⊙} for the exponential model. In the latter model, the peak quasar luminosity for a given halo mass is larger than that in the former, typically by a factor of 1.5–2. The effective lifetime for quasars in the lightbulb model is 59 Myr, and in the exponential case, the effective time constant is about 15 Myr. We include semi-analytic calculations of helium reionization, and discuss how to include these quasars as sources of ionizing radiation for full hydrodynamics with radiative transfer simulations in order to study helium reionization.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Analytical modeling and simulation of electrical contact resistance for elastic rough electrode surface contact including frictional temperature rise

An improved electrical contact resistance (ECR) model for elastic rough electrode contact is proposed, incorporating the effects of asperity interactions and temperature rise by frictional and joule heating. The analytical simulation results show that the ECR decreases steeply at the beginning of the contact between Al and Cu. However, it becomes stabilized after reaching a specific contact force. It is also found that the longer elapsed sliding contact time, the higher ECR due to the increase in electrical resistivity of electrode materials by the frictional temperature rise at the interface. The effects of surface roughness parameters on ECR are studied through the 3 2 full-factorial design-of-experiment analysis. Based on the two representative roughness parameters, i.e., root-mean-square (rms) roughness and asperity radius, their individual and coupled effects on the saturated ECR are examined. The saturated ECR increases with the rms roughness for a rough machined surface condition, but it is hardly affected by the asperity radius. On the other hand, the saturated ECR increases with both the rms roughness and the asperity radius under a smooth thin film surface condition.

42 ENGINEERING↗

DOE OSTI2018

Experimental characterization and modeling of optical tweezer particle handling dynamics [Modeling and Simulation of Optical Tweezer Particle Handling Dynamics]

Here, we report a new framework for a quantitative understanding of optical trapping (OT) particle handling dynamics. We present a novel three-dimensional particle-based model that includes optical, hydrodynamic, and inter-particle forces. This semi-empirical colloid model is based on an open-source simulation code known as LAMMPS (large-scale atomic/molecular massively parallel simulator) and properly recapitulates the full OT force profile beyond the typical linear approximations valid near the trap center. Simulations are carried out with typical system parameters relevant for our experimental holographic optical trapping (HOT) system, including varied particle sizes, trap movement speeds, and beam powers. Furthermore, we present a new experimental method for measuring both the stable and metastable boundaries of the optical force profile to inform or validate the model’s underlying force profile. We show that our framework is a powerful tool for accurately predicting particle behavior in a practical experimental OT setup and can be used to characterize and predict particle handling dynamics within any arbitrary OT force profile.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Westinghouse waste simulation and optimization software tool

Applications for dynamic simulation can be found in virtually all areas of process engineering. The tangible benefits of using dynamic simulation can be seen in tighter design, smoother start-ups and optimized operation. Thus, proper implementation of dynamic simulation can deliver substantial benefits. These benefits are typically derived from improved process understanding. Simulation gives confidence in evidence based decisions and enables users to try out lots of 'what if' scenarios until one is sure that a decision is the right one. In radioactive waste treatment tasks different kinds of waste with different volumes and properties have to be treated, e.g. from NPP operation or D and D activities. Finding a commercially and technically optimized waste treatment concept is a time consuming and difficult task. The Westinghouse Waste Simulation and Optimization Software Tool will enable the user to quickly generate reliable simulation models of various process applications based on equipment modules. These modules can be built with ease and be integrated into the simulation model. This capability ensures that this tool is applicable to typical waste treatment tasks. The identified waste streams and the selected treatment methods are the basis of the simulation and optimization software. After implementing suitable equipment data into the model, process requirements and waste treatment data are fed into the simulation to finally generate primary simulation results. A sensitivity analysis of automated optimization features of the software generates the lowest possible lifecycle cost for the simulated waste stream. In combination with proven waste management equipments and integrated waste management solutions, this tool provides reliable qualitative results that lead to an effective planning and minimizes the total project planning risk of any waste management activity. It is thus the ideal tool for designing a waste treatment facility in an optimum manner, taking account of the detailed waste stream and specific requirements. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Modeling and simulations of hydrodynamic shocks in a plasma flowing across randomized ICF scale laser beams

High-energy laser beams interacting with flowing plasmas can produce a plasma response that leads to deflection of the beam, beam bending. Such beams have usually a speckle structure generated by optical smoothing techniques that reduce the spatial and temporal coherence in the laser field pattern. The cumulative plasma response from laser speckles slows down the velocity of the incoming flow by momentum conservation. For slightly super-sonic flow the cumulative plasma response to the ponderomotive force exerted by the beam speckle ensemble is the strongest, such that slowing down the flow to subsonic velocities leads eventually to the generation of a shock around the cross section of the beam. This scenario has been predicted theoretically and is confirmed here by our hydrodynamic simulations in two dimensions with speckled beams and in one dimension with a reduced model. The conditions of shock generation are given in terms of the ponderomotive pressure, speckle size and the flow velocity. The nonlinear properties of the shocks are analyzed using Rankine–Hugoniot relations. According to linear theory, temporally smoothed laser beams exhibit a higher threshold for shock generation. Numerical simulations with beams that are smoothed by spectral dispersion compare well with the linear theory results, diverging from those produced by beams with only a random phase plates in the nonlinear regime. The conditions necessary for shock generation and their effects on the laser plasma coupling in inertial confinement fusion (ICF) experiments are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Recrystallization and Grain Growth Simulations for Multiple-Pass Rolling and Annealing of U-10Mo

A simulation model of recrystallization and grain growth has been developed to investigate grain structure evolution during deformation and heat treatment in polycrystalline U-10wt% Mo (U-10Mo) fuel. Experimentally obtained U-10Mo microstructures were used as input for closed loop simulations of multiple rolling, intermediate heating and final annealing process. FEM calculations of deformation and Potts Model simulations of recrystallization and grain growth were used to iteratively inform each subsequent stage of simulation. Furthermore, the model was then applied to predict the grain structure evolution during multiple-pass hot rolling of U-10Mo, and benchmarked against experimentally observed U-10Mo recrystallization behavior. The results showed that our model was able to capture the coupling between deformation and recrystallization as a function of microstructure, including particle stimulated nucleation and recrystallization nucleation on grain boundaries. Additionally, we have achieved reasonable quantitative agreement with U-10Mo recrystallization and grain growth behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Development of a Stochastic Infiltration Model for PPA Implementation - 19293

Performance Assessment models often require inputs representing specific hydrologic processes and properties such as infiltration, water content, groundwater flow rate, streamflow, and sediment flux. This paper details the development of a process-level infiltration model and its use in a Probabilistic Performance Assessment (PPA) model for the West Valley Site in western New York. Additionally, this paper demonstrates a method for obtaining distributions of the long-term average hydrologic processes and properties for a PA model. For this PPA, an infiltration model was developed using HELP (Hydrologic Evaluation of Landfill Performance) to evaluate the rates of infiltration, percolation, and drainage through several site soil and proposed decommissioning cover systems, as well as the volumetric water contents of each of the unsaturated layers in a modeled soil column. A particular challenge of probabilistic modeling over long periods of time is scaling parameters appropriately so that outcomes are not grossly over- or underestimated. For these models, distributions of climatic parameters such as average precipitation rate, temperature, wind speed, humidity, and solar radiation were scaled to 1000-year averages and were used to force steady-state models that predict 1000-year average infiltration rates, drainage rates, and water contents. For the HELP model, distributions were developed for the physical and hydrologic properties of each material in a given soil column or cover system, and these properties were allowed to vary stochastically along with climatic inputs. The HELP model was run 5000 times for each of seven different soil and cover systems representing various existing and proposed conditions (i.e. native soil, backfill, existing covers, and a proposed close-in-place cover). The results of the HELP model provide ranges of 1000-year average infiltration rates, drainage rates, and water contents through and within the various layers of each of the different soil and cover conditions. The model outcomes also demonstrate the effectiveness of a proposed close-in-place cover, which essentially eliminates infiltration during its operational lifetime. Following model simulation, a sensitivity analysis was performed to establish the relative importance of each stochastic input with respect to each output. The outcomes of the model simulations and the sensitivity analysis were implemented into a system-level GoldSim model via a novel sensitivity-informed nearest neighbor approach. These infiltration rates, drainage rates, and water contents are used to parameterize mixing cells within the GoldSim Contaminant Transport module, which is the primary system-level model used in the PPA. The infiltration rates are also used as boundary conditions for a stochastic groundwater flow model that is also utilized in the PPA, but not discussed in this paper. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

An HPC-Based Hydrothermal Finite Element Simulator for Modeling Underground Response to Community-Scale Geothermal Energy Production

Geothermal heat, as renewable energy, shows great advantage with respect to its environmental impact due to its significantly lower CO2 emissions than conventional fossil fuel. Open and closed-loop geothermal heat pumps, which utilize shallow geothermal systems, are an efficient technology for cooling and heating buildings, especially in urban areas. Integrated use of geothermal energy technologies for district heating, cooling, and thermal energy storage can be applied to optimize the subsurface for communities to provide them with multiple sustainable energy and community resilience benefits. The utilization of the subsurface resources may lead to a variation in the underground environment, which might further impact local environmental conditions. However, very few simulators can handle such a highly complex set of coupled computations on a regional or city scale. We have developed high-performance computing (HPC) based hydrothermal finite element (FE) simulator that can simulate the subsurface and its hydrothermal conditions at a scale of tens of km. The HPC simulator enables us to investigate the subsurface thermal and hydrologic response to the built underground environment (such as basements and subways) at the community scale. In this study, a coupled hydrothermal simulator is developed based on the open-source finite element library deal.II. The HPC simulator was validated by comparing the results of a benchmark case study against COMSOL Multiphysics, in which Aquifer Thermal Energy Storage (ATES) is modeled and a process of heat injection into ATES is simulated. The use of an energy pile system at the Treasure Island redevelopment site (San Francisco, CA, USA) was selected as a case study to demonstrate the HPC capability of the developed simulator. The simulator is capable of modeling multiple city-scale geothermal scenarios in a reasonable amount of time.

Sun, Xiang↗

DOE OSTI2026

Neutral beams for the burning plasma era: Simulations and modeling of deuterium ion beams for plasma heating (CRADA Final Report)

Together with Realta Fusion, we set up several simulation scenarios and ran simulations using the WarpX code which is developed by LBNL and especially by members of the LBNL team. We investigated beam transport and beam neutralization and ran optimization and benchmark simulations. To achieve this, several new features were added to the warpX code. These code additions will also be beneficial to other users of warpX including several fusion companies and researchers at National Laboratories. Furthermore, we supported Realta Fusion in setting up their own instances of WarpX. We presented our results at the American Physical Society Division of Plasma Physics meeting and are in the process of writing a publication that will be submitted to a peer-reviewed journal to share our results with the broader community.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Toward Multi-scale Modeling and simulation of conduction in heterogeneous materials

This report summarizes a project in which the authors sought to develop and deploy: (i) experimental techniques to elucidate the complex, multiscale nature of thermal transport in particle-based materials; and (ii) modeling approaches to address current challenges in predicting performance variability of materials (e.g., identifying and characterizing physical- chemical processes and their couplings across multiple length and time scales, modeling information transfer between scales, and statically and dynamically resolving material structure and its evolution during manufacturing and device performance). Experimentally, several capabilities were successfully advanced. As discussed in Chapter 2 a flash diffusivity capability for measuring homogeneous thermal conductivity of pyrotechnic powders (and beyond) was advanced; leading to enhanced characterization of pyrotechnic materials and properties impacting component development. Chapter 4 describes success for the first time, although preliminary, in resolving thermal fields at speeds and spatial scales relevant to energetic components. Chapter 7 summarizes the first ever (as far as the authors know) application of TDTR to actual pyrotechnic materials. This is the first attempt to actually characterize these materials at the interfacial scale. On the modeling side, new capabilities in image processing of experimental microstructures and direct numerical simulation on complicated structures were advanced (see Chapters 3 and 5). In addition, modeling work described in Chapter 8 led to improved prediction of interface thermal conductance from first principles calculations. Toward the second point, for a model system of packed particles, significant headway was made in implementing numerical algorithms and collecting data to justify the approach in terms of highlighting the phenomena at play and pointing the way forward in developing and informing the kind of modeling approach originally envisioned (see Chapter 6). In both cases much more remains to be accomplished.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

A density functional theory (DFT)-based ab initio molecular dynamics (AIMD) has been applied to simulate models of single and mixed alkali silicate glasses with two different molar concentrations of alkali oxides. The structural environments and spatial distributions of alkali ions in the 10 simulated models with 20% and 30% of Li, Na, K and equal proportions of Li–Na and Na–K are studied in detail for subtle variations among the models. Quantum mechanical calculations of electronic structures, interatomic bonding, and mechanical and optical properties are carried out for each of the models, and the results are compared with available experimental observation and other simulations. The calculated findings are in good agreement with the experimental data. We have used the novel concept of using the total bond order density (TBOD), a quantum mechanical metric, to characterize internal cohesion in these glass models. The mixed alkali effect (MAE) is visible in the bulk mechanical properties but not obvious in other physical properties studied in this paper. We demonstrate that Li doping deviates from expected trend due to the much stronger Li–O bonding than those of Na and K doping. Our method is in contrast with current studies in alkali-doped silicate glasses based only on geometric characterizations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Three-dimensional modeling and simulations of single-crystal and bi-crystal titanium for high-strain-rate loading conditions

High purity single crystal titanium (Ti) under shock wave loading is modeled under both one-dimensional and three-dimensional cylindrical conditions. Cylinder sizes of 10 μm and 20 μm radius are both considered in order to assess influence of boundary conditions. A thermodynamically consistent single crystal model for application to shock conditions is presented. The model accounts for the coupled non-linear elastic, dislocation slip, deformation twinning, and structural phase transformation response of the titanium material. Plate impact experiment results using a copper flyer are used to compare against the simulations for crystals oriented in [0001] and [10$\overline1$1] crystallographic directions. The one-dimensional and threedimensional simulations of the two differently oriented single crystals indicate differences between the one-dimensional and three-dimensional representation, especially for the [10$\overline1$1] oriented single crystal. This orientation breaks the relative orientation symmetry between the crystal and cylinder which otherwise exists for the [0001] oriented single crystal. A significant amount of heterogeneity in the field response of the[10$\overline1$1] oriented simulation was demonstrated due to the highly coupled nature of the deformation. A bi-crystal model composed of both the [0001] and [10$\overline1$1] orientations with the boundary between the two along the axis of the cylinder is also considered for a cylinder model size of 10 μm. The results indicate a strong interaction between the two grains that affects the ω phase volume fraction achieved relative to the single crystal calculations.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Graphics processing unit accelerated three-dimensional model for the simulation of pulsed low-temperature plasmas

A 3-dimensional particle-in-cell/Monte Carlo collision simulation that is fully implemented on a graphics processing unit (GPU) is described and used to determine low-temperature plasma characteristics at high reduced electric field, E/n, in nitrogen gas. Details of implementation on the GPU using the NVIDIA Compute Unified Device Architecture framework are discussed with respect to efficient code execution. The software is capable of tracking around 10 × 10{sup 6} particles with dynamic weighting and a total mesh size larger than 10{sup 8} cells. Verification of the simulation is performed by comparing the electron energy distribution function and plasma transport parameters to known Boltzmann Equation (BE) solvers. Under the assumption of a uniform electric field and neglecting the build-up of positive ion space charge, the simulation agrees well with the BE solvers. The model is utilized to calculate plasma characteristics of a pulsed, parallel plate discharge. A photoionization model provides the simulation with additional electrons after the initial seeded electron density has drifted towards the anode. Comparison of the performance benefits between the GPU-implementation versus a CPU-implementation is considered, and a speed-up factor of 13 for a 3D relaxation Poisson solver is obtained. Furthermore, a factor 60 speed-up is realized for parallelization of the electron processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Multiscale modeling and simulation of brain blood flow

The aim of this work is to present an overview of recent advances in multi-scale modeling of brain blood flow. In particular, we present some approaches that enable the in silico study of multi-scale and multi-physics phenomena in the cerebral vasculature. We discuss the formulation of continuum and atomistic modeling approaches, present a consistent framework for their concurrent coupling, and list some of the challenges that one needs to overcome in achieving a seamless and scalable integration of heterogeneous numerical solvers. The effectiveness of the proposed framework is demonstrated in a realistic case involving modeling the thrombus formation process taking place on the wall of a patient-specific cerebral aneurysm. This highlights the ability of multi-scale algorithms to resolve important biophysical processes that span several spatial and temporal scales, potentially yielding new insight into the key aspects of brain blood flow in health and disease. Finally, we discuss open questions in multi-scale modeling and emerging topics of future research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Interpolation Methods to Enable Fast and Accurate EMT Simulation of PV Inverters

In this paper, interpolation methods to enable fast simulation of photovoltaic (PV) inverters are proposed. The interpolation methods are based on the event-driven interpolating method that can be introduced in the simulation model to run the model at a higher timestep while maintaining accuracy. The proposed methods are tested on a neutral point clamp (NPC) converter and a two-level converter (2LC) that are typically used in large-scale PV plants. The interpolation methods are integrated into the NPC and 2LC simulation models in PSCAD/Fortran and RSCAD C platforms. These models are tested at different simulation timesteps in off-line and real-time simulation platforms PSCAD and RSCAD respectively.

Marthi, Phani Ratna Vanamali↗

DOE OSTI2019

Thermal-Hydraulic and Neutronic Phenomena Important in Modeling and Simulation of Liquid-Fuel Molten Salt Reactors

In this paper, we discuss liquid-fuel molten salt (cooled) reactors (MSRs); how they will operate under normal, transient, and accident conditions; and the results of an expert elicitation to determine the corresponding thermal-hydraulic and neutronic phenomena important to understanding their behavior. Identifying these phenomena will enable the U.S. Nuclear Regulatory Commission (NRC), U.S. Department of Energy, and industry to develop or identify modeling functionalities and tools required to carry out confirmatory and licensing analyses that examine the validity and accuracy of an applicant's calculations and help determine the margin of safety in plant design. The NRC frequently does an expert elicitation using a Phenomena Identification and Ranking Table (PIRT) to identify and evaluate the state of knowledge of important modeling phenomena. However, few details about the design of these reactors and the sequence of events during accidents are known, so the process used was considered a preliminary PIRT. A panel comprising a group of subject matter experts met to define phenomena that would need to be modeled and considered the impact/importance of each phenomenon with respect to specific figures of merit (FoMs) (e.g., salt temperature, velocity, and composition). Each FoM reflected a potential impact on radionuclide release or loss of a barrier to release. The panel considered what the path forward might be with respect to being able to model the phenomenon in a simulation code. Results are explained for both thermal and fast spectrum designs, with an emphasis on the thermal-hydraulic takeaways. It was concluded that compared to light water reactors, the lack of high-pressure operation, energetic break flow, depressurization, and quench front tracking may simplify some aspects of an MSR analysis. However, MSRs have new phenomena both for a license applicant and NRC confirmatory analysis. There is a need for enhanced understanding of physical properties for MSRs that encompass several individual thermophysical properties, including thermal conductivity, viscosity, specific heat, density, optical properties, thermodynamic properties, volatilities, solubilities, etc. Salt composition is closely linked to both these properties and the neutronics of the system. Additionally, the large number of MSR concepts and system designs means that there is wide variation in the potential modeling needs for these systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Systematic problems with using dark matter simulations to model stellar halos

The limits of available computing power have forced models for the structure of stellar halos to adopt one or both of the following simplifying assumptions: (1) stellar mass can be 'painted' onto dark matter (DM) particles in progenitor satellites; (2) pure DM simulations that do not form a luminous galaxy can be used. We estimate the magnitude of the systematic errors introduced by these assumptions using a controlled set of stellar halo models where we independently vary whether we look at star particles or painted DM particles, and whether we use a simulation in which a baryonic disk galaxy forms or a matching pure DM simulation that does not form a baryonic disk. We find that the 'painting' simplification reduces the halo concentration and internal structure, predominantly because painted DM particles have different kinematics from star particles even when both are buried deep in the potential well of the satellite. The simplification of using pure DM simulations reduces the concentration further, but increases the internal structure, and results in a more prolate stellar halo. These differences can be a factor of 1.5-7 in concentration (as measured by the half-mass radius) and 2-7 in internal density structure. Given this level of systematic uncertainty, one should be wary of overinterpreting differences between observations and the current generation of stellar halo models based on DM-only simulations when such differences are less than an order of magnitude.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Tropical Cyclone Precipitation Response to Surface Warming in Aquaplanet Simulations With Uniform Thermal Forcing

While many modeling studies have attempted to estimate how tropical cyclone (TC) precipitation is impacted by climate change, the multitude of analysis techniques and methodologies have resulted in varying conclusions. Simplified models may be able to help overcome this problem. Radiative-convective equilibrium (RCE) model simulations have been used in various configurations to study fundamental aspects of Earth's climate. While many RCE modeling studies have focused on TC genesis, intensification, and size, limited work has been done using RCE to study TC precipitation. Here, in this study, the response of TC precipitation to sea surface temperature (SST) change is analyzed in global Community Atmosphere Model (CAM) aquaplanet simulations run with Radiative-Convective Equilibrium Model Intercomparison Project protocols, with the addition of planetary rotation. We expect that the insight gained about how TC precipitation responds to SST warming will help predict how TCs in the real world respond to climate change. In the CAM RCE simulations, the warmer SST simulations have less TCs on average, but the TCs tend to be larger in outer size and more intense. As simulation SST increases, more extreme precipitation rates occur within TCs, and more of the TC precipitation comes from these extreme rates. For extreme (99th percentile) TC precipitation, SST, and TC intensity increases dominate the 8.6% per K increase, while TC outer size changes have little impact. For accumulated TC precipitation, SST, and TC intensity contributions are still the majority, but TC outer size changes also contribute to the 6.6% per K increase.

54 ENVIRONMENTAL SCIENCES↗