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DOE OSTI2014

Enhancements to the SHARP Build System and NEK5000 Coupling

The SHARP project for the Department of Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program provides a multiphysics framework for coupled simulations of advanced nuclear reactor designs. It provides an overall coupling environment that utilizes custom interfaces to couple existing physics codes through a common spatial decomposition and unique solution transfer component. As of this writing, SHARP couples neutronics, thermal hydraulics, and structural mechanics using PROTEUS, Nek5000, and Diablo respectively. This report details two primary SHARP improvements regarding the Nek5000 and Diablo individual physics codes: (1) an improved Nek5000 coupling interface that lets SHARP achieve a vast increase in overall solution accuracy by manipulating the structure of the internal Nek5000 spatial mesh, and (2) the capability to seamlessly couple structural mechanics calculations into the framework through improvements to the SHARP build system. The Nek5000 coupling interface now uses a barycentric Lagrange interpolation method that takes the vertex-based power and density computed from the PROTEUS neutronics solver and maps it to the user-specified, general-order Nek5000 spectral element mesh. Before this work, SHARP handled this vertex-based solution transfer in an averaging-based manner. SHARP users can now achieve higher levels of accuracy by specifying any arbitrary Nek5000 spectral mesh order. This improvement takes the average percentage error between the PROTEUS power solution and the Nek5000 interpolated result down drastically from over 23 % to just above 2 %, and maintains the correct power profile. We have integrated Diablo into the SHARP build system to facilitate the future coupling of structural mechanics calculations into SHARP. Previously, simulations involving Diablo were done in an iterative manner, requiring a large amount manual work, and left only as a task for advanced users. This report will detail a new Diablo build system that was implemented using GNU Autotools, mirroring much of the current SHARP build system, and easing the use of structural mechanics calculations for end-users of the SHARP multiphysics framework. It lets users easily build and use Diablo as a stand-alone simulation, as well as fully couple with the other SHARP physics modules. The top-level SHARP build system was modified to allow Diablo to hook in directly. New dependency handlers were implemented to let SHARP users easily build the framework with these new simulation capabilities. The remainder of this report will describe this work in full, with a detailed discussion of the overall design philosophy of SHARP, the new solution interpolation method introduced, and the Diablo integration work. We will conclude with a discussion of possible future SHARP improvements that will serve to increase solution accuracy and framework capability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

Coupling of chemical kinetics and thermodynamics for simulations of leaching of cement paste in ammonium nitrate solution

A novel numerical method is proposed in this paper to model the leaching of various types of cement pastes in the ammonium nitrate solution by coupling chemical kinetics with chemical thermodynamics. Arrhenius equation and Eyring equation are applied to predict the rate constant of fast dissolution of portlandite in the ammonium nitrate, and a modified rate law is developed by incorporating the saturation ratio of the reaction. The estimations of leached depths from the proposed method comply with the well-known square root-time relationship and they also agree well with the reported experimental results. Moreover, the evolutions of porosity and major hydrate compositions during leaching are obtained. It is found that a simple linear relation exists for the acceleration factor of leaching in 6 M of ammonium nitrate with respect to leaching in pure water regardless of the type of the cement clinker. - Highlights: • Chemical kinetics and thermodynamics are coupled to simulate the accelerated leaching. • The proposed method generates good estimations for leached depths and changes of porosity. • The proposed method can predict the detailed distributions of all the major cement hydrates. • A simple linear relation exists for predicting the widely scattered acceleration factors.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Controllable quantum information network with a superconducting system

We propose a controllable and scalable architecture for quantum information processing using a superconducting system network, which is composed of current-biased Josephson junctions (CBJJs) as tunable couplers between the two superconducting transmission line resonators (TLRs), each coupling to multiple superconducting qubits (SQs). We explicitly demonstrate that the entangled state, the phase gate, and the information transfer between any two selected SQs can be implemented, respectively. Lastly, numerical simulation shows that our scheme is robust against the decoherence of the system. -- Highlights: •An architecture for quantum information processing is proposed. •The quantum information transfer between any two selected SQs is implemented. •This proposal is robust against the decoherence of the system. •This architecture can be fabricated on a chip down to the micrometer scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2021

A Study into Validating a Coupled Method of Characteristics and Direct Simulation Monte Carlo Method Against Empirical Data

The following will outline the methodology and results of validating a coupled Method of Characteristics (MOC) and Direct Simulation Monte Carlo (DSMC) method. This research focused specifically on modeling plume impingement, induced by Reaction Control System (RCS) thrusters that flew on the National Aeronautics and Space Administration’s (NASA’s) space shuttle Discovery. For each simulation, the continuum portion of the RCS thruster was simulated using MOC for solving hyperbolic Partial Differential Equations (PDEs) and computed with the NASA code, Reacting and Multi-phase Program (RAMP). The solution was then implemented as a starting condition into the NASA DSMC code, Direct Simulation and Monte Carlo Analysis Code (DAC). Typically, DSMC models rely on code-to-code validation for fidelity. The significance of this research is in its ability to validate its models against empirical data. Prior to computing solutions for these simulations, the mesh size and structure were optimized and many variants of DSMC input parameters were iterated on in order to acquire a reliable, mesh-independent, fully optimized numerical solution. This research will discuss the mathematical formulation of MOC for nozzle flow and DSMC for rarefied gases. Additionally, it will provide an explanation of how to implement these mathematical concepts into the two solvers: RAMP and DAC. Ultimately, this research will demonstrate that the overall process illustrated produces results in good agreement with empirical data. As a consequence, the methodology presented is granted an increased level of confidence and will greatly contribute to the aerospace industry and its effort in understanding and predicting rarefied flow fields.

Direct Simulation Monte Carlo Analysis Code↗

NASA NTRS2021

A Study into Validating A Coupled Method of Characteristics And Direct Simulation Monte Carlo Method Against Empirical Data

DAC↗

DOE OSTI2023

A Novel Partitioned Approach for Reduced Order Model—Finite Element Model (ROM-FEM) and ROM-ROM Coupling

Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and multiscale applications. In this work, we consider a scenario in which one or more of the “codes” being coupled are projection-based reduced order models (ROMs), introduced to lower the computational cost associated with a particular component. We simulate this scenario by considering a model interface problem that is discretized independently on two non-overlapping subdomains. Here we then formulate a partitioned scheme for this problem that allows the coupling between a ROM “code” for one of the subdomains with a finite element model (FEM) or ROM “code” for the other subdomain. The ROM “codes” are constructed by performing proper orthogonal decomposition (POD) on a snapshot ensemble to obtain a low-dimensional reduced order basis, followed by a Galerkin projection onto this basis. The ROM and/or FEM “codes” on each subdomain are then coupled using a Lagrange multiplier representing the interface flux. To partition the resulting monolithic problem, we first eliminate the flux through a dual Schur complement. Application of an explicit time integration scheme to the transformed monolithic problem decouples the subdomain equations, allowing their independent solution for the next time step. We show numerical results that demonstrate the proposed method’s efficacy in achieving both ROM-FEM and ROM-ROM coupling.

de Castro, Amy↗

NASA NTRS1988

Velocity-coupled flow oscillations in a simulated solid-propellant rocket environment

A comprehensive numerical analysis has been carried out to study the unsteady flowfields in a simulated rocket-motor environment. The model is based on the time-dependent compressible Navier-Stokes equations with a two-equation turbulence closure scheme. Various important aspects of the coupling between acoustic oscillations and mean flowfields, including flow reversal, modification of transport properties, etc., are addressed. Results indicate that multi-dimensional effects play important roles in determining local flow structures and wave characteristics. In much of the domain, acoustic velocity nodal points are observed in the near-wall region. The classical one-dimensional theory fails to describe several important mechanisms associated with velocity-induced flow instabilities.

Yang, Vigor↗

NASA NTRS2019

Fully-Coupled Fluid-Structure Interaction Simulations of a Supersonic Parachute

A validated computational fluid-structure interaction method for simulating the complex interaction between the large deformation of very thin, highly deformable structures and compressible flows is extended to consider large-scale problems in supersonic flows using parallel computing. The coupled fluid-structure interaction system is solved in a partitioned, or weakly-coupled, manner. The foundations of the applied fluid-structure interaction method are a higher-order, block-structured Cartesian, sharp immersed boundary method for the compressible Navier-Stokes equations and a computational structural dynamics solver employing a geometrically nonlinear 3-node shell element based on the mixed interpolation of tensorial components formulation. The method is applied to large deformation fluid-structure interaction validation cases before being applied to the inflation of a supersonic parachute in the upper Martian atmosphere where the goal is to demonstrate the capabilities of the solver when considering large-scale problems in supersonic flows.

Boustani, Jonathan↗

DOE OSTI2016

Derivation of the Point-Kinetics Parameters for the Coupled Reactors

The design of coupled reactors, which provide two distinct spectral zones (fast and thermal), has recently drawn attention because it can provide configurations that could not be met in current thermal neutron test reactors and thus allows versatile irradiation tasks. A coupled reactor core is characterized by the neutron multiplicity of each zone as well as by the coupling between the two zones. It is desired to evaluate the integral point kinetics parameters that characterize the neutron physics of the coupled system. This summary provides a derivation of the equations for evaluating these point kinetics parameters. Following the strong and the weak form of the multigroup diffusion equation, the weak forms for the partial forward and adjoint solutions, each for a particular active region of the reactor core, are derived. These partial solutions are then used to collapse the weak form into the coupled-reactor point kinetics equations with the approximation of equilibrium. It is noted that these parameters are not meant for transient analysis because of the equilibrium approximation. They are rather used for characterizing the coupled system. The derived reactivity equations are then compared with those in Ref. 1. The equations are implemented in Rattlesnake, the INL MOOSE-based radiation transport application for multi-physics simulations. Numerical results are presented for a simple two-group problem. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

From Weakly Chaotic Dynamics to Deterministic Subdiffusion via Copula Modeling

Copula modeling consists in finding a probabilistic distribution, called copula, whereby its coupling with the marginal distributions of a set of random variables produces their joint distribution. The present work aims to use this technique to connect the statistical distributions of weakly chaotic dynamics and deterministic subdiffusion. More precisely, we decompose the jumps distribution of Geisel–Thomae map into a bivariate one and determine the marginal and copula distributions respectively by infinite ergodic theory and statistical inference techniques. We verify therefore that the characteristic tail distribution of subdiffusion is an extreme value copula coupling Mittag–Leffler distributions. We also present a method to calculate the exact copula and joint distributions in the case where weakly chaotic dynamics and deterministic subdiffusion statistical distributions are already known. Numerical simulations and consistency with the dynamical aspects of the map support our results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Computational fluid dynamics modeling and analysis of silica nanoparticle synthesis in a flame spray pyrolysis reactor

Flame Spray Pyrolysis (FSP) is a method for large-scale production of nanoparticles and nanoscale powders employed in a wide range of industrial applications. Particle size and morphology are complex functions of the physicochemical phenomena occurring in the FSP reactor. An extensive study of FSP-related phenomena can be utilized to develop effective strategies for achieving desired particle size/morphology and scaling up the overall yield of an FSP system. In this work, a computational fluid dynamics (CFD) model of an FSP reactor is developed to simulate the coupling of key phenomena involved in the particle synthesis process: liquid spray breakup and evaporation, mixing, combustion, and particle formation/growth of silica nanoparticles. Herein, the particle sizes and their distributions from the CFD simulations are validated against experimental data. Subsequently, the simulations are utilized to investigate the impact of process parameters on the resultant flame dynamics and particle growth. Firstly, the CFD results show that the particle sizes are strongly correlated with the precursor concentration in the solvent. At lower precursor concentrations, the spread of the distribution is relatively insensitive to the value of the concentration. At higher concentrations, the spread is higher as the collision probability between particles is higher. Secondly, increasing the pilot flow rate increases the length of the pilot flames impacting the local ignition location of the spray flame. Lastly, it is shown that the dispersion gas flow rate strongly influences the spray flame shape. This shape can be used for control of particle growth as it helps determine the regions of high temperature and the residence time of the particles in the high temperature region enabling the design and process optimization of the FSP reactor.

42 ENGINEERING↗

DOE OSTI2015

Evaluating Global Streamflow Simulations by a Physically-based Routing Model Coupled with the Community Land Model

Accurately simulating hydrological processes such as streamflow is important in land surface modeling because they can influence other land surface processes, such as carbon cycle dynamics, through various interaction pathways. This study aims to evaluate the global application of a recently developed Model for Scale Adaptive River Transport (MOSART)coupled with theCommunity Land Model, version 4 (CLM4). To support the global implementation of MOSART, a comprehensive global hydrography dataset has been derived at multiple resolutions from different sources. The simulated runoff fields are first evaluated against the composite runoff map from theGlobal RunoffData Centre (GRDC). The simulated streamflow is then shown to reproduce reasonably well the observed daily andmonthly streamflow at over 1600 of the world’smajor river stations in terms of annual, seasonal, and daily flow statistics. The impacts of model structure complexity are evaluated, and results show that the spatial and temporal variability of river velocity simulated byMOSART is necessary for capturing streamflow seasonality and annual maximum flood. Other sources of the simulation bias include uncertainties in the atmospheric forcing, as revealed by simulations driven by four different climate datasets, and human influences, based on a classification framework that quantifies the impact levels of large dams on the streamflow worldwide.

global evaluation, routing model, community land m↗

DOE OSTI2020

Little influence of Arctic amplification on mid-latitude climate

Observations and model simulations show enhanced warming in the Arctic under increasing greenhouse gases, a phenomenon known as the Arctic amplification (AA), that is likely caused by sea-ice loss. AA reduces meridional temperature gradients linked to circulation, thus mid-latitude weather and climate changes have been attributed to AA, often on the basis of regression analysis and atmospheric simulations. However, other modelling studies show only a weak link. This inconsistency may result from deficiencies in separating the effects of AA from those of natural variability or background warming. In this work, using coupled model simulations with and without AA, we show that cold-season precipitation, snowfall and circulation changes over northern mid-latitudes come mostly from background warming. AA and sea-ice loss increase precipitation and snowfall above ~60° N and reduce meridional temperature gradients above ~45° N in the lower–mid troposphere. However, minimal impact on the mean climate is seen below ~60° N, with weak reduction in zonal wind over 50°–70° N and 150–700 hPa, mainly over the North Atlantic and northern central Asia. These results suggest that the climatic impacts of AA are probably small outside the high latitudes, thus caution is needed in attributing mid-latitude changes to AA and sea-ice loss on the basis of statistical analyses that cannot distinguish the impact of AA from other correlated changes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2020

The Role of the SO2 Radiative Effect in Sustaining the Volcanic Winter and Soothing the Toba Impact on Climate

Volcanic eruptions are an important climate driver. The impact of Pinatubo-sized eruptions has been observed and is well constrained. The magnitude and duration of volcanic winter effects after super-eruptions such as Toba remain disputed due to disagreement between the strong cooling predicted by models, and much milder climate perturbations according to the paleo data. Here we present a re-evaluated climate impact of a Toba-sized super-eruption based on up-to-date GISS ModelE simulations. In this study, we account for all known primary mechanisms that govern the evolution of the volcanic plume and their nonlinear interactions. The SO2 radiative effects are evaluated for the first time in coupled climate simulations with the interactive atmospheric chemistry module. We found that SO2 effects on photochemistry, dynamics, and radiative forcing are especially prominent. Due to strong absorption in ultraviolet, SO2 feedback on photochemistry partially offsets the limiting effect associated with aerosol microphysical processes. SO2 greenhouse warming soothes the radiative cooling exerted by sulfate aerosols. SO2 absorption in the shortwave and longwave causes radiative heating and lofting of the volcanic plume, and boosts the efficiency of SO2 impact on photochemistry. Our analysis shows that SO2 lifetime and magnitude of effects scale up and increase with the amount of emitted material. For a Pinatubo-sized eruption, SO2 feedbacks on chemistry and dynamics are relevant only during the initial stage of the volcanic plume evolution, while local SO2 concentrations are high. For a Toba-sized eruption, SO2 effects are as important as sulfate aerosols, and produce a less extreme volcanic winter.

Sergey Osipov↗

DOE OSTI2017

Modeling of the SPERT Transients Using SERPENT2 with Time Dependent Capabilities

Over the last decade, multiphysics coupled calculations have become one of the most important research topics in the area of development and enhancement of reactor analysis and simulation tools. One of the main applications of these coupled simulations is transient analysis, which may involve modeling of experiments, normal plant operation or accident scenarios. Traditionally, the reactor physics side of coupled simulations has been represented by deterministic or hybrid Monte Carlo - deterministic methods. Monte Carlo techniques are limited by their high computational cost. However increased computing power makes their application to multiphysics modeling of transients feasible. Active research is underway to develop algorithms for time dependent calculations, implement them in Monte Carlo codes, and evaluate their performance. In this paper time dependent simulations of the SPERT experiments using the Serpent2 code are presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2014

Modeling coupled sorption and transformation of 17β-estradiol–17-sulfate in soil–water systems

Animal manure is the primary source of exogenous free estrogens in the environment, which are known endocrine-disrupting chemicals to disorder the reproduction system of organisms. Conjugated estrogens can act as precursors to free estrogens, which may increase the total estrogenicity in the environment. In this study, a comprehensive model was used to simultaneously simulate the coupled sorption and transformation of a sulfate estrogen conjugate, 17 beta-estradiol-17-sulfate (E2-17S), in various soil-water systems (non-sterile/sterile; topsoil/subsoil). The simulated processes included multiple transformation pathways (i.e. hydroxylation, hydrolysis, and oxidation) and mass transfer between the aqueous, reversibly sorbed, and irreversibly sorbed phases of all soils for E2-17S and its metabolites. The conceptual model was conceived based on a series of linear sorption and first-order transformation expressions. The model was inversely solved Using finite difference to estimate process parameters. A global optimization method was applied for the inverse analysis along with variable model restrictions to estimate 36 parameters. The model provided a satisfactory simultaneous fit (R-adj(2) = 0.93 and d = 0.87) of all the experimental data and reliable parameter estimates. This modeling study improved the understanding on fate and transport of estrogen conjugates under various soil-water conditions.

17β-Estradiol–17-sulfate↗

DOE OSTI2022

Transient Analysis of a Micro-reactor using the DireWolf Code Suite

Transient analyses of heat pipe micro-reactors are necessary to ensure that hypothetical accident scenarios do not comprise reactor safety. Due to its small size and reliance on heat-pipes for cooling, the micro-reactor design introduced in this paper is a tightly coupled system which requires multi-physics tools to accurately model transient events. Idaho National Laboratory’s DireWolf code suite based on the MOOSE framework is tailor-built to model heat-pipe reactors. This paper demonstrates DireWolf’s ability to simulate the coupled thermal-neutronics transient behavior of a heat-pipe micro-reactor. The transient events presented here include an inadvertent rotation of all control drums simultaneously and a sudden complete ejection of a single control drum. A detailed description of each event is provided along with simulation results, including time dependent power and temperature distributions, and discussion. This is a Westinghouse Electric Company (WEC) led publication.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

Thermal effects of groundwater flow through subarctic fens: A case study based on field observations and numerical modeling

Modeling and observation of ground temperature dynamics are the main tools for understanding current permafrost thermal regimes and projecting future thaw. Until recently, most studies on permafrost have focused on vertical ground heat fluxes. Groundwater can transport heat in both lateral and vertical directions but its influence on ground temperatures at local scales in permafrost environments is not well understood. In this paper, we combine field observations from a subarctic fen in the sporadic permafrost zone with numerical simulations of coupled water and thermal fluxes. At the Tavvavuoma study site in northern Sweden, ground temperature profiles and groundwater levels were observed in boreholes. These observations were used to set up one- and two-dimensional simulations down to 2 m depth across a gradient of permafrost conditions within and surrounding the fen. Two-dimensional scenarios representing the fen under various hydraulic gradients were developed to quantify the influence of groundwater flow on ground temperature. Our observations suggest that lateral groundwater flow significantly affects ground temperatures. This is corroborated by modeling results that show seasonal ground ice melts 1 month earlier when a lateral groundwater flux is present. Further, although the thermal regime may be dominated by vertically conducted heat fluxes during most of the year, isolated high groundwater flow rate events such as the spring freshet are potentially important for ground temperatures. Finally, as sporadic permafrost environments often contain substantial portions of unfrozen ground with active groundwater flow paths, knowledge of this heat transport mechanism is important for understanding permafrost dynamics in these environments.

58 GEOSCIENCES↗