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DOE OSTI2020

Unitary Bethe-Salpeter Methods in Two- and Three-Body Systems

The study of resonances, unstable particles formed in particle scattering, is motivated by the questions about the strong interaction and the composition of hadrons. In order to advance this study in the intermediate energy region, a variety of techniques are used. In this thesis, we present work done on two different analyses that use the principle of unitarity and the Bethe-Salpeter equation to study the resonances Lambda(1405), Sigma(1385), and a1(1260). Firstly, we perform a simultaneous analysis of Sand P-waves of the Strangeness = -1 two-body meson-baryon scattering amplitude using all low-energy data. For the first time, differential cross section data are included for chiral unitary coupled-channel models. From this model, S- and P-wave amplitudes are extracted and we observe both well-known I(JP)=0(1/2^-) S-wave states as well as a new I(JP)=1(1/2^+) state absent in quark models and lattice QCD results. Multiple statistical and phenomenological tests suggest that, while the data clearly require an I =1 P-wave resonance, the new state just accounts for the absence of the decuplet Sigma(1385)3/2+ in the model which is subsequently included in the parameterization. Secondly, we formulate the final state interaction of the a1(1260) resonance decay in a manifestly three-body-unitary parameterization and fit it to the a1(1260) lineshape measured by the ALEPH experiment. Dalitz plots calculated from this fit are presented. The work demonstrates the feasibility to numerically solve a previously derived amplitude and its generalization to isobars with spin and coupled channels. The model is a good test case because it can also be applied to other meson decays including exotic states and modified for the finite-volume problem as it arises in lattice QCD due to its manifest unitarity. The understanding of the resonances being analyzed in both the two-body work and the three-body work gives a better understanding of intermediate energy QCD.

Sadasivan, Daniel↗

DOE OSTI2020

ATDM AD projects to ECP Report (Q3 FY2020)

The SPARC team has completed much of the workflow development needed for the coupled and uncoupled analyses needed to support our flight test validation work. The SPARC team has continued to make progress on development activities to support unsteady, full reentry vehicle aero analysis, which have focused on turbulence modeling, uniform mesh refinement, in-situ visualization (with the Paraview/Catalyst team), and performance analysis. The SPARC team is making solid progress towards our Q4 goal of demonstrating an improved Wall Modeled Large Eddy Simulation (WMLES) capability for standard geometries using high-order finite difference, discontinuous Galerkin, and low-dissipation finite volume methods. The SPARC team has met the minimum completion criteria for parts of the L1, including documenting performance and scaling of SPARC on Trinity, Sierra and Astra, and performing runs for the flight test validation case.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Validation of the High-Resolution Salish Sea Tidal Hydrodynamic Model

In this study, a tidal hydrodynamic model was developed and validated to simulate tidal currents in Puget Sound, Washington, to support tidal energy resource characterization using the unstructured-grid, Finite Volume Community Ocean Model (FVCOM). The Salish Sea tidal hydrodynamic model was driven by tides along two open boundaries at the entrance of the Strait of Juan de Fuca and north end of Georgia Strait, and river flows from 19 major rivers in the Salish Sea. To simulate the tidal current in Puget Sound, a high-resolution model grid is required to accurately represent the complex coastlines and bathymetry. The spatial resolution of the model grid varies from ~10 m near river boundaries and ~30 m in small tidal channels and estuaries to near 1000 m inside Georgia Strait and at the open boundaries. Model validation was carried out by comparing simulated and observed water levels at 12 tidal stations and currents at 135 Acoustic Doppler Current Profiler stations in the model domain. A set of model performance metrics, including root mean square error, scatter index, bias, and linear correlation coefficient, were used to quantify the model skills in simulating the tidal hydrodynamics in Puget Sound. Error statistics showed an overall good agreement between simulated and observed tidal elevations and currents, which demonstrated that the Puget Sound tidal model can be used to accurately characterize the tidal stream energy resource in Puget Sound.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

LIM1TR: Lithium-Ion Modeling with 1-D Thermal Runaway (V.1.0)

LIM1TR (Lithium-Ion Modeling with 1-D Thermal Runaway) is an open-source code that uses the finite volume method to simulate heat transfer and chemical kinetics on a quasi 1-D domain. The target application of this software is to simulate thermal runaway in systems of lithium-ion batteries. The source code for LIM1TR can be found at https://github.com/ajkur/lim1tr. This user guide details the steps required to create and run simulations with LIM1TR starting with setting up the Python environment, generating an input file, and running a simulation. Additional details are provided on the output of LIM1TR as well as extending the code with custom reaction models. This user guide concludes with simple example analyses of common battery thermal runaway scenarios. The corresponding input files and processing scripts can be found in the “Examples” folder in the on-line repository, with select input files included in the appendix of this document.

25 ENERGY STORAGE↗

DOE OSTI2021

A Multi-variable, Multi-value Hydrodynamic Modeling Approach to Support Marine Energy and Coastal Resilience Applications

Funded by the Marine Energy Seedling Laboratory Program, the study reported on here aimed to develop a multi-variable, multi-value hydrodynamic modeling approach based on the Finite-Volume Community Ocean Model (FVCOM) to support a wide range of marine renewable energy and coastal resilience applications. We migrated the marine hydrokinetic energy module to simulate tidal energy extraction by tidal turbines under wave-current interactions. We explored the particle tracking module in FVCOM and applied it to Sequim Bay, Washington, to illustrate the surface current field and mimic the pollutant transport near the surface. A tracer-water age module was added to FVCOM to examine water exchange through the entrance. Lastly, a user-specified vertical coordinate option was added to FVCOM to improve simulation of the effect of floating turbines on surface currents and scalar transport. The above-described model development has been tested using a simplified model domain and demonstrated in real-world coastal systems. The outcome of this project will provide a useful modeling code and approach for marine renewable energy and coastal resilience research and applications.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

Simulating Atmospheric Boundary Layer Turbulence with Nek5000/RS

We present large-eddy-simulation (LES) modeling approaches for the simulation of atmospheric boundary layer turbulence that are of direct relevance to wind energy production. In this report, we study a GABLS benchmark problem using high-order spectral element code Nek5000/RS, which is supported under the DOE’s Exascale Computing Project (ECP) Center for Efficient Exascale Discretizations (CEED) project, targeting application simulations on various acceleration-device based exascale computing platforms [1, 2]. We demonstrate our newly developed subgrid-scale (SGS) models based on high-pass filter (HPF), mean-field eddy viscosity (MFEV), and Smagorinsky (SMG) with no-slip and traction boundary conditions, provided with low-order statistics, convergence and turbulent structure analysis. The model fidelity and scaling performance of Nek5000/RS on DOE’s leadership computing platforms in comparison to those of AMR-Wind, a block-structured second-order finite-volume code with adaptive-mesh-refinement capabilities, are discussed in [3].

17 WIND ENERGY↗

DOE OSTI2021

Summary of DASSH-CFD Inter-Assembly Heat Transfer Comparison

Fast reactor core design requires integration of detailed power distributions obtained from neutronics models and thermal fluids calculations to determine temperature distributions and flow conditions. During the design phase, calculations may be repeated as specifications change and computational expense must be balanced with solution accuracy, creating an opportunity for the use of intermediate-fidelity codes. To that end, the Ducted Assembly Steady-State Heat Transfer Software (DASSH) has been developed at Argonne National Laboratory to perform full-core, steady state coolant and fuel pin temperature calculations in reactors consisting of hexagonal, ducted assemblies. DASSH is a first-order, finite volume subchannel code based on methodologies initially introduced in the legacy thermal hydraulics codes SUPERENERGY-2 and SE2-ANL. It can work coupled with the Argonne Reactor Computational (ARC) code suite to obtain neutron and gamma power distributions based on neutron transport solutions and features many improvements and new capabilities compared to its predecessors. DASSH calculates temperatures by balancing energy between subchannels and relies on correlations to account for flow distribution and coolant mixing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Elastic Flow Modeling for Hydropower Digital Twins

This report details the elastic, unsteady, one-dimensional flow equations that are used to model flow through a penstock in a hydropower facility. The elastic flow model is accurate even in cases of fast transients, long penstock length, and high gravitation head. The compressibility of the water and elasticity of the pipe walls are explicitly accounted for in the developed models so that the water hammer phenomena can be accurately captured. The elastic flow model is coupled to a mechanistic turbine model to resolve the dynamic feedbacks between the elastic water column and the turbine rotation rate. A finite volume method is employed to solve the governing equations, and the method is shown to have low numerical diffusion in sharp gradient phenomena, such as those encountered when simulating water hammer. The method is applied to single dimensional linear advection benchmark problem and numerical results are compared with analytic results. This is followed on by an application to a full hydropower system with a coupled turbine. The elastic flow model results are compared against an inelastic model.

13 HYDRO ENERGY↗

DOE OSTI2023

Spark Channel Dynamics of Electrostatic Discharges

When two differently-charged objects are brought in close proximity to each other, the resulting high electric fields can cause electron avalanche breakdown of the air gap separating the objects, a process known as electrostatic discharge (ESD). If enough initial charge is stored on the objects, the electrical breakdown can proceed to ionize the air to such a degree that a highly conductive filament of plasma forms in the gap, known as a spark channel. The spark electrically bridges the air gap, resulting in a rapid pulse of current that neutralizes the charge difference. The current pulse produces significant heating of the gas in the spark, resulting in dissociation, ionization, thermal radiation, and hydrodynamic expansion. ESD presents a hazard to electrically-sensitive devices, with consequences such as economic losses (e.g. damaged electronics) or unsafe response (e.g. unintended ignition of flammable gas mixtures, initiation of detonators, etc.). For this thesis, the ESD spark is taken to occur between two conducting electrodes, with the spark channel being axisymmetric in a cylindrical coordinate system centered on the channel. An RLC-type circuit is used for the discharge model of the ESD event. The spark is treated as a time-dependent resistance that is in series with a capacitance, an inductance, and (optionally) a load resistance representing a “victim” component under threat from the ESD event. The primary motivation of this work is to use a numerical hydrodynamic model to understand the energy dissipation and transport processes in the spark. The model consists of the compressible Euler equations of mass, momentum, and energy conservation together with an Eddington/P1 approximation for thermal radiation transport. To close the hydrodynamic system, an equation of state (EOS) was fitted from tabular data for air that accounts for the dissociation and ionization of air species. The hydrodynamic equations are solved using a conservative Lagrangian finite volume method. These partial differential equations are coupled to the circuit equations by calculation of the spark resistance via numerical integration of the electrical conductivity of the channel. Computational results are compared against experimental measurements of discharge current and radial density of the spark channel.

42 ENGINEERING↗

DOE OSTI2022

Development of a Subchannel Capability for Liquid-Metal Fast Reactors in Pronghorn

This report details the development and demonstration of an entirely new capability in Pronghorn, namely the ability to model liquid-metal fast reactor (LMFR) flow conditions on the engineering scale. We developed two modeling approaches for LMFR that can be used separately or be combined into a hybrid simulation: (1) a modern subchannel capability called Pronghorn-Subchannel for square and hexagonal lattices, and (2) a porous flow capability for LMFR geometries. The report emphasizes the novel aspects of the developed subchannel capability and the interoperability of the subchannel capability, porous flow capability, and multiphysics tools within the multiphysics object oriented simulation environment (MOOSE). Here we demonstrate the ability to: (1) Accurately model subchannel flow in hexagonal lattices; (2) Couple the subchannel flow model to multidimensional finite-element method (FEM) or finite-volume method (FVM) heat conduction models; (3) Model LMFRs using Pronghorn’s porous media FVM approach; (4) Couple porous flow FVM and subchannel models in a single simulation; (5) Explicitly model inter-wrapper flows along with conjugate heat transfer from the intra-element flow; and (6) Demonstrate the numerical robustness of the subchannel algorithm by simulating intra-element flow recirculation in a high-buoyancy, low-flow fuel element.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Go/No-Go Decision Point 1 Report

To satisfy the G/NG point 1 we have employed GEOS hydraulic fracturing module to simulate one of the Diagnostic Fracture Injection Tests conducted at well 58-32. The hydraulic fracturing solver relies on a finite element discretization of the mechanics fully coupled to a finite volume discretization of the fluid flow. Fractures are explicitly modeled as lower dimensional manifolds and discretized by 2D elements sitting at the boundary of cell elements. We have calibrated our model to reproduce the DFIT corresponding to Zone 2 Cycle 4 of the injection tests that took place at well 58-32.

15 GEOTHERMAL ENERGY↗

DOE OSTI2024

Assessing Critical Conditions for Scour Near Obstructions using Bed Shear, Particle Onset of Motion Balances, and CFD-DEM Modeling of Granular Beds

Computational Fluid Dynamics combined with a Discrete Element Method is one of the computational methods that can be used to model multiphase flows. In this method various phases, gas and liquid or solid, are present in the same computational domain. The local averaged Navier–Stokes equations determine the flow of the continuous phase fluid and are solved using the traditional CFD finite volume approach. DEM is based on a Lagrangian formulation, which solves the equations of motion, expressed in ordinary differential equations, for representative particles as they move in space and time. The interactions between the continuous fluid phase and discrete solid phase are modeled with the use of Newton’s laws of motion via drag force. The particles interact with each other and with the boundaries of the fluid continuum, and the resulting contact forces are included in the equations of motion. The properties of solid particles and boundaries are treated as elastic bodies, with specified density, elastic modulus, and Poisson’s ratio. Particle shapes may vary from single spherical particles to more complex-shaped composite particles. The particles may be introduced into the domain by random or structured injection at a point, surface, or volume, depending on the application. More details on the formulation can be found in the Simcenter STAR-CCM+ User’s Manual and OpenFOAM website.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

High-Order Hybrid RANS-LES Study of NACA0012 Wing Sections

We develop hybrid RANS-LES strategies within Nek5000 for application to airfoil sections at small flight configurations. We present a validation and verification study of $k \space – \space \tau$ SST applied to a NACA 0012 wing section in a pure RANS and in a hybrid RANS-LES setup. The study shows good corroboration with existing experimental and numerical datasets. We also analyze some of the observed discrepancies with the experiments by evaluating the side wall “blocking” effect. We demonstrate that for the hybrid turbulence modeling approach a high-order spectral- element discretization converges faster (i.e., with less resolution) than a representative low-order finite-volume-based approach.

42 ENGINEERING↗

DOE OSTI2024

Continued performance improvement and integration of MOOSE's thermal-hydraulics capabilities (M3 Milestone Report)

This work introduces performance, robustness and workflow improvements to Multiphysics Object-Oriented Simulation Environment (MOOSE)-based thermal-hydraulics solvers. It presents work related to the acceleration of segregated fluid dynamics algorithms, which show approximately a factor of 10 speedup compared to the preceding implementation. Additionally, we discuss approaches to use advanced, Schurr complement-based, field split preconditioners for monolithic solution algorithms relying on the finite volume method. The presence of the Rhie-Chow interpolation makes the utilization of this preconditioner challenging, but the results indicate that for a moderately large problem a factor of 3.4 speedup can be achieved in conjunction with a factor of 3.5 reduction in memory usage. Furthermore, we introduce several pseudo-time stepping approaches to MOOSE for the robust convergence to steady-state solutions when steady-state solves don't converge due to the initial guesses being too far from the solution in Newton's method. Every MOOSE-based application has access this algorithm and can benefit from its use. Moreover, several new avenues have been presented for importing meshes from commercial software which make meshing easier. Lastly, the Component system within the Thermal-Hydraulics Module (THM) of MOOSE is abstracted by separating geometry- and physics-related properties.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

High-Resolution Regional Atmosphere–Ocean–Wave Coupled Simulations of Hurricane Henri (2021)

To explore the integrated effects of ocean and ocean surface wave related physical processes on TC simulations, a set of three model simulations is performed. * In experiment 'A', the event is modeled using the Weather Research Forecasting (WRF) model alone with prescribed Sea Surface Temperature (SST) at 6-hour intervals. * In experiment ‘AO,’ WRF is coupled with the Finite Volume Community Ocean Model (FVCOM), enabling variable exchange between atmosphere and ocean, but without considering ocean surface wave-related physical processes. * In experiment ‘AOW’, WRF, FVCOM, and Simulating WAves Nearshore (SWAN) exchange variables with each other every hour through the OASIS3-MCT Coupler to allow direct and indirect atmosphere-ocean-wave interactions. * Observational data are also included in this dataset (Dropsonde, HRD-Radar, NDBC_wave). All simulations are initialized at 18:00 UTC on August 19, 2021, within a domain encompassing the western North Atlantic Ocean. The atmospheric domain features a horizontal resolution of 3 km. The ocean domain, which covers a substantial portion of the WRF ocean domain, employs an unstructured triangular grid with resolutions ranging from 3 km near the coast to 9 km in the open ocean, effectively resolving the complex coastline of the U.S. Northeast Coast. Initial and boundary conditions for the atmosphere model are obtained from the 6-hourly 0.25° NCEP (National Centers for Environmental Prediction) Global Forecast System (GFS; NCEP, 2015) data.

17 WIND ENERGY↗

DOE OSTI2026

High-Resolution Regional Atmosphere–Ocean–Wave Coupled Simulations of Hurricane Henri (2021)

17 WIND ENERGY↗

DOE OSTI2026

High-Resolution Regional Atmosphere–Ocean–Wave Coupled Simulations of Hurricane Henri (2021)

To explore the integrated effects of ocean and ocean surface wave related physical processes on tropical cyclone simulations, a set of three model simulations is performed. * In experiment 'A', the event is modeled using the Weather Research Forecasting (WRF) model alone with prescribed Sea Surface Temperature (SST) at 6-hour intervals. * In experiment ‘AO,’ WRF is coupled with the Finite Volume Community Ocean Model (FVCOM), enabling variable exchange between atmosphere and ocean, but without considering ocean surface wave-related physical processes. * In experiment ‘AOW’, WRF, FVCOM, and Simulating WAves Nearshore (SWAN) exchange variables with each other every hour through the OASIS3-MCT Coupler to allow direct and indirect atmosphere-ocean-wave interactions. * Observational data are also included in this dataset (Dropsonde, HRD-Radar, NDBC_wave). All simulations are initialized at 18:00 UTC on August 19, 2021, within a domain encompassing the western North Atlantic Ocean. The atmospheric domain features a horizontal resolution of 3 km. The ocean domain, which covers a substantial portion of the WRF ocean domain, employs an unstructured triangular grid with resolutions ranging from 3 km near the coast to 9 km in the open ocean, effectively resolving the complex coastline of the U.S. Northeast Coast. Initial and boundary conditions for the atmosphere model are obtained from the 6-hourly 0.25° NCEP (National Centers for Environmental Prediction) Global Forecast System (GFS; NCEP, 2015) data. These CSV files are derived from the NetCDF files in the c0 dataset. Unlike the original format, where geographic coordinates were stored in a separate file, each CSV now embeds the corresponding latitude and longitude values alongside the measured or simulated variables.

17 WIND ENERGY↗

DOE OSTI2022

Toward a resolution of the NN controversy

Lattice QCD calculations of two-nucleon interactions have been underway for about a decade, but still haven't reached the pion mass regime necessary for matching onto effective field theories and extrapolating to the physical point. Furthermore, results from different methods, including the use of the Lüscher formalism with different types of operators, as well as the HALQCD potential method, do not agree even qualitatively at very heavy pion mass. We investigate the role that different operators employed in the literature may play on the extraction of spectra for use within the Lüscher method. We first explore expectations from Effective Field Theory solved within a finite volume, for which the exact spectrum may be computed given different physical scenarios. We then present preliminary lattice QCD results for two-nucleon spectra calculated using different operators on a common lattice ensemble.

Nicholson, A↗