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DOE OSTI2022

Ensuring Transient Stability With Guaranteed Region of Attraction in DC Microgrids

DC microgrids have promising applications in renewable integration due to their better energy efficiency when connecting DC components. However, they might be unstable since many loads in a DC microgrid are regulated as constant power loads (CPLs) that have a destabilizing negative impedance effect. As a result, the state trajectory displacement caused by abrupt load changes or contingencies can easily lead to instability. Many existing works have been devoted to studying the region of attraction (ROA) of a DC microgrid, in which the system is guaranteed to be asymptotically stable. Nevertheless, existing work either focuses on using numerical methods for ROA approximations that generally have no performance guarantees or cannot ensure a desired ROA for a general DC microgrid. To close this gap, this paper develops an innovative control synthesis algorithm to make a general DC microgrid have a theoretically guaranteed ROA, for example, to cover the entirety of its operating range regarding state trajectories. Here, we first study the nonlinear dynamics of a DC microgrid to derive a novel transient stability condition to rigorously certify whether a given operating range is a subset of the ROA; then, we formulate a control synthesis optimization problem to guarantee the condition’s satisfaction. This condition is a linear constraint, and the optimization problem resembles an optimal power flow problem and has a good computational behavior. Simulation case studies verify the validity of the proposed work.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Verification, Validation, and Uncertainty Quantification in Thermal Hydraulics, Freeman Scholar Lecture (2019)

Engineering problems are generally solved by analytical models or computer codes. These models, in addition to conservation equations, also include many empirical relationships and approximate numerical methods. Each of these components contributes to the uncertainty in the prediction. A systematic approach to judge the applicability of the code to the intended application is needed. It starts from verification of implementation of formulation in the code, identification of important phenomena, finding relevant tests with quantified uncertainty for these phenomena, and validation of the code by comparing predictions with the relevant test data. The relevant tests must address phenomena as expected in the intended application. In case of small size or limited condition tests, the scaling analyses are needed to assess the relevancy of the tests. Finally, a statement of uncertainty in the prediction is needed. Systematic approaches are described to aggregate uncertainties from different components of the code for intended application. Here, verification, validation, and uncertainty quantifications (VVUQs) are briefly described.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Fully quantum algorithm for mesoscale fluid simulations with application to partial differential equations

Fluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow simulations. We show that lattice-based mesoscale numerical methods can be executed as efficient quantum algorithms due to their statistical features. This approach revises a quantum algorithm for lattice gas automata to reduce classical computations and state preparation at every time step. For this, the algorithm approximates the qubit relative phases and subtracts them at the end of each time step. Phases are evaluated using the iterative phase estimation algorithm and subtracted using single-qubit rotation phase gates. Further, this method optimizes the quantum resource required and makes it more appropriate for near-term quantum hardware. We also demonstrate how the checkerboard deficiency that the D1Q2 scheme presents can be resolved using the D1Q3 scheme. The algorithm is validated by simulating two canonical partial differential equations: the diffusion and Burgers' equations on different quantum simulators. We find good agreement between quantum simulations and classical solutions for the presented algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Quantum phase transition dynamics in the two-dimensional transverse-field Ising model

The quantum Kibble-Zurek mechanism (QKZM) predicts universal dynamical behavior near the quantum phase transitions (QPTs). It is now well understood for the one-dimensional quantum matter. Higher-dimensional systems, however, remain a challenge, complicated by the fundamentally different character of the associated QPTs and their underlying conformal field theories. In this work, we take the first steps toward theoretical exploration of the QKZM in two dimensions for interacting quantum matter. We study the dynamical crossing of the QPT in the paradigmatic Ising model by a joint effort of modern state-of-the-art numerical methods, including artificial neural networks and tensor networks. As a central result, we quantify universal QKZM behavior close to the QPT. We also note that, upon traversing further into the ferromagnetic regime, deviations from the QKZM prediction appear. We explain the observed behavior by proposing an extended QKZM taking into account spectral information as well as phase ordering. Our work provides a testing platform for higher-dimensional quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Establishing gold and platinum standards to 1 terapascal using shockless compression

New techniques are advancing the frontier of high-pressure physics beyond 1 terapascal, leading to new discoveries and offering stringent tests for condensed-matter theory and advanced numerical methods. However, the ability to absolutely determine the pressure state remains challenging, and well-calibrated pressure-density reference materials are required. We conducted shockless dynamic compression experiments at the National Ignition Facility and the Z machine to obtain quasi-absolute, high-precision, pressure-density equation-of-state data for gold and platinum. We derived two experimentally constrained pressure standards to terapascal conditions. Establishing accurate experimental determinations of extreme pressure will facilitate better connections between experiments and theory, paving the way toward improving our understanding of material response to these extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Low-Memory, Discrete Ordinates, Discontinuous Galerkin Methods for Radiative Transport

The discrete ordinates discontinuous Galerkin (SN-DG) method is a well-established and practical approach for solving the radiative transport equation. In this paper, we study a low-memory variation of the upwind SN-DG method. The proposed method uses a smaller finite element space that is constructed by coupling spatial unknowns across collocation angles, thereby yielding an approximation with fewer degrees of freedom than the standard method. Like the original SN-DG method, the low-memory variation still preserves the asymptotic diffusion limit and maintains the characteristic structure needed for mesh sweeping algorithms. While we observe second-order convergence in the scattering dominated, diffusive regime, the low-memory method is in general only first-order accurate. To address this issue, we use upwind reconstruction to recover second-order accuracy. Finally, for both methods, numerical procedures based on upwind sweeps are proposed to reduce the system dimension in the underlying Krylov solver strategy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

New results in the CTEQ-TEA global analysis of parton distributions in the nucleon

This report summarizes the latest developments in the CTEQ-TEA global analysis of parton distribution functions (PDFs) in the nucleon. The focus is on recent NNLO fits to high-precision LHC data at 8 and 13 TeV, including Drell–Yan, jet, and top-quark pair production, pursued on the way toward the release of the new generation of CTEQ-TEA general-purpose PDFs. The report also discusses advancements in statistical and numerical methods for PDF determination and uncertainty quantification, highlighting the importance of robust and replicable uncertainties for high-stakes observables. Additionally, it covers phenomenological studies related to PDF determination, such as the interplay of experimental constraints, exploration of correlations between high-x nucleon sea and low-energy parity-violating measurements, fitted charm in the nucleon, the photon PDF in the neutron, and simultaneous SMEFT-PDF analyses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Fluid Dynamics of Axial Turbomachinery: Blade- and Stage-Level Simulations and Models

The current generation of axial turbomachines is the culmination of decades of experience, and detailed understanding of the underlying flow physics has been a key factor for achieving high efficiency and reliability. Driven by advances in numerical methods and relentless growth in computing power, computational fluid dynamics has increasingly provided insights into the rich fluid dynamics involved and how it relates to loss generation. This article presents some of the complex flow phenomena occurring in bladed components of gas turbines and illustrates how simulations have contributed to their understanding and the challenges they pose for modeling. The interaction of key aerodynamic features with deterministic unsteadiness, caused by multiple blade rows, and stochastic unsteadiness, i.e., turbulence, is discussed. High-fidelity simulations of increasingly realistic configurations and models improved with help of machine learning promise to further grow turbomachinery performance and reliability and, thus, help fluid mechanics research have a greater industrial impact.

Mechanics↗
DOE OSTI2022

Pressure Modification or Barrier Issues during Polymer Flooding Enhanced Oil Recovery

Effective oil displacement from a reservoir requires adequate and properly directed pressure gradients in areas of high oil saturation. If the polymer bank is too large or too viscous during a polymer flood, the pressure drops from the injection well to the polymer front may act as a pressure modification or barrier by usurping most of the downstream driving force for oil displacement. Polymer injection pressures must be limited. The maximum allowable injection pressure is commonly constrained by caprock integrity, injection equipment, and/or regulations, even though fractures can be beneficial to polymer injectivity. This paper examines when the pressure-barrier concept limits the size and viscosity of the polymer bank during a polymer flood. Analytical and numerical methods are used to address this issue. We examine the relevance of the pressure modification concept for a wide variety of circumstances, including oil viscosities ranging from 10 cp to 1650 cp, vertical wells versus horizontal wells, single versus multiple layered reservoirs, permeability contrast, and crossflow between layers. We also examine the relation between the pressure-barrier concept and fractures and fracture extension during polymer injection. We demonstrate that in reservoirs with single layers, the pressure-barrier concept only limits the optimum viscosity of the injected polymer if the mobility of the polymer bank is less than the mobility of the displaced oil bank. The same is true for multizoned reservoirs with no crossflow between layers. Thus, for these cases, the optimum polymer viscosity is likely to be dictated by the mobility of the oil bank, unless other factors intervene. For multizoned reservoirs with free crossflow between layers, the situation is different. A compromise must be reached between injected polymer viscosity and the efficiency of oil recovery. This work is particularly relevant to viscous oil reservoirs where polymer viscosities are substantially lower than the oil viscosity.

58 GEOSCIENCES↗
DOE OSTI2022

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Delta, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. Here, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Delta. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Delta variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfven wave resonances as rotation slows down. These are important features that can alter the nonaxisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

MHD instability↗
DOE OSTI2020

Spitfire

Spitfire is a Python and C++ code for solving canonical flame structure problems to build tabulated chemistry models for the simulation of large-scale fires. Spitfire is a modular software with performance critical code written in C++, abstract numerical methods provided in Python, and chemistry tabulation techniques made convenient for high-level use by non-expert users. It facilitates both high-level usage and novel research in tabulated chemistry approaches. SAND2019-11791 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Armstrong, Elizabeth↗
DOE OSTI2023

Tribol Interface Physics Library

Tribol is a modular interface physics library featuring Lagrangian contact algorithms for explicit and implicit solid mechanics applications. More broadly, Tribol supports the research, development, and implementation of numerical methods for interface physics.

Settgast, RandolphR↗
DOE OSTI2023

LANL contribution to ryujin, an open source finite element solver

Ryujin (https://github.com/conservation-laws/ryujin) is a high-performance finite-element software for solving mathematical partial differential equations (PDEs) with dominant hyperbolic structures. The author of this request, Eric Tovar, is using Ryujin as a high-performance tool for his Mark Kac postdoctoral fellowship research at LANL. Eric would like to contribute openly to the ryujin software without changing its core functionality. This includes: (i) bug fixes; (ii) re-organization of code for performance and syntactic updates including documentation; (iii) implementation of new PDE numerical methods that align with the core solver; (iv) implementation of new initial state configurations for target applications.

Tovar, Eric↗
DOE OSTI2023

CTH v.13.0

SAND2023-06647O The latest version of the CTH suite of computer codes is a flexible software system designed to treat a wide range of shock wave propagation and material motion phenomena in 1-D, 2-D, or 3-D. CTH has models suitable for most conditions encountered in shock physics including material strength, fracture, distended materials, high explosives, and a variety of boundary conditions. Finite-volume analogs of the Lagrangian equations of momentum and energy conservation are employed with continuous rezoning to construct Eulerian differencing. Adaptive mesh refinement is available for maximizing resolution in regions of interest. Full Lagrangian numerical methods are available for mechanical or structural response.

Schumacher, Shane↗
DOE OSTI2025

Openpronghorn

OpenPronghorn is a simulation tool specifically tailored for modeling thermal-hydraulic phenomena in advanced nuclear reactors. It is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source platform that facilitates the development of high-performance scientific computing applications. OpenPronghorn solves the Navier-Stokes equations, which describe the conservation of mass, momentum, and energy in fluid flows, using the finite volume numerical method. The code supports a wide range of fluid flow conditions that are applicable to nuclear reactors, including incompressible and weakly compressible flows, as well as single-phase and multiphase flows. It is capable of modeling diverse flow regimes, including laminar and turbulent flows, using various turbulence models such as the standard k-epsilon models, the v2f model, and the mixing length model. For multiphase flows, OpenPronghorn employs a mixture a Eulerian modeling approach with mixture, drift-flux, and full Eulerian models, and includes open-sourced interfacial transfer correlations for drag, exchange, and heat transfer coming from the scientific literature. OpenPronghorn's modular design allows it to handle multiscale simulations, ranging from detailed Reynolds-Averaged Navier Stokes (RANS) simulations to coarse-mesh and lumped parameter models. This flexibility enables users to perform high-fidelity simulations of specific reactor components as well as system-level analyses of entire reactor circuits. The code can be coupled with other MOOSE-based tools using the MultiApp system, allowing for the transfer of coupling quantities such as mass flow rates, heat fluxes, and boundary conditions between different simulation scales. One of the main features of OpenPronghorn is the it includes built-in validation cases from the open-source scientific literature and supports the implementation of user-defined models and correlations through MOOSE's FunctorMaterial system. OpenPronghorn is designed to be computationally efficient, leveraging the SIMPLE projection method for large-scale problems, and can be run on high-performance computing systems to handle the extensive computational demands of detailed reactor simulations. Overall, OpenPronghorn is a versatile and robust tool that provides critical insights into the thermal-hydraulic behavior of advanced nuclear reactors, supporting the design, safety, and optimization of next-generation nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗
DOE OSTI2020

Comparison of Eulerian Bin and Lagrangian Particle-Based Microphysics in Simulations of Nonprecipitating Cumulus

A single nonprecipitating cumulus congestus setup is applied to compare droplet spectra grown by the diffusion of water vapor in Eulerian bin and particle-based Lagrangian microphysics schemes. Bin microphysics represent droplet spectral evolution applying the spectral density function. In the Lagrangian microphysics, computational particles referred to as superdroplets are followed in time and space with each superdroplet representing a multiplicity of natural cloud droplets. The same cloud condensation nuclei (CCN) activation and identical representation of the droplet diffusional growth allow the comparison. The piggybacking method is used with the two schemes operating in a single simulation, one scheme driving the dynamics and the other one piggybacking the simulated flow. Piggybacking allows point-by-point comparison of droplet spectra predicted by the two schemes. Overall, the results show the impact of inherent limitations of the two microphysics simulation methods, numerical diffusion in the Eulerian scheme and a limited number of superdroplets in the Lagrangian scheme. Numerical diffusion in the Eulerian scheme results in a more dilution of the cloud upper half and thus smaller cloud droplet mean radius. The Lagrangian scheme typically has larger spatial fluctuations of droplet spectral properties. A significantly larger mean spectral width in the bin microphysics across the entire cloud depth is the largest difference between the two schemes. A fourfold increase of the number of superdroplets per grid volume and a twofold increase of the spectral resolution and thus the number of bins have small impact on the results and provide only minor changes to the comparison between simulated cloud properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Autoclave treatment of the classical scrapie agent US No. 13-7 and experimental inoculation to susceptible VRQ/ARQ sheep via the oral route results in decreased transmission efficiency

Scrapie, a prion disease of sheep, is highly resistant to conventional deactivation. Numerous methods to deactivate scrapie have been tested in laboratory animal models, and adequate autoclave treatment can reduce or remove the infectivity of some classical scrapie strains depending on the heating parameters used. In this study, we autoclaved brain homogenate from a sheep with US scrapie strain 13–7 for 30 minutes at 121°C. Genetically susceptible VRQ/ARQ sheep were orally inoculated with 3 grams of the autoclaved brain homogenate. For comparison, a second group of sheep was inoculated with a non-autoclaved brain homogenate. Rectal biopsies were used to assess antemortem scrapie disease progression throughout the study. Five out of ten (5/10) sheep that received autoclaved inoculum ultimately developed scrapie after an experimental endpoint of 72 months. These sheep had a mean incubation period of 26.99 months. Two out of five (2/5) positive sheep had detectable PrP Sc in antemortem rectal biopsies, and two (2/5) other sheep had PrP Sc in postmortem rectal tissue. A single sheep (1/5) was positive for scrapie in the CNS, small intestine, and retropharyngeal lymph node but had negative rectal tissue. All of the sheep (10/10) that received non-autoclaved inoculum developed scrapie with a mean incubation period of 20.2 months and had positive rectal biopsies at the earliest timepoint (14.7 months post-inoculation). These results demonstrate that sheep are orally susceptible to US derived classical scrapie strain 13–7 after autoclave treatment at 121°C for 30 minutes. Differences in incubation periods and time interval to first positive rectal biopsies indicate a partial reduction in infectivity titers for the autoclaved inoculum group.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Pressure Barrier Applicability to Polymer Flood Design

Effective oil displacement from a reservoir requires adequate and properly directed pressure gradients in areas of high oil saturation. If the polymer bank is too large or too viscous during a polymer flood, the pressure drop from the injection well to the polymer front may act as a pressure barrier by usurping most of the downstream driving force for oil displacement. Polymer injection pressures must be limited. The maximum allowable injection pressure is commonly constrained by caprock integrity, injection equipment, and/or regulations, even though fractures can be beneficial to polymer injectivity (and even sweep efficiency in some cases). This paper examines when the pressure-barrier concept limits the size and viscosity of the polymer bank during a polymer flood. Both analytical and numerical methods are used to address this issue. We examine the relevance of the pressure barrier concept for a wide variety of circumstances, including oil viscosities ranging from 10-cp (like at Daqing, China) to 1650-cp (like at Pelican Lake, Alberta), vertical wells (like at Tambaredjo, Suriname) versus horizontal wells (like at Milne Point, Alaska), single versus multiple layered reservoirs, permeability contrast, and with versus with crossflow between layers. We also examine the relation between the pressure-barrier concept and fractures and fracture extension during polymer injection. We demonstrate that in reservoirs with single layers, the pressure-barrier concept only limits the optimum viscosity of the injected polymer if the mobility of the polymer bank is less than the mobility of the displaced oil bank. The same is true for multi-zoned reservoirs with no crossflow between layers. Thus, for these cases, the optimum polymer viscosity is likely to be dictated by the mobility of the oil bank, unless other factors (like fracture extension) intervene. For multi-zoned reservoirs with free crossflow between layers, the situation is different. A compromise must be reached between injected polymer viscosity and the efficiency of oil recovery. The relevance of our findings is applied to operations for several existing polymer floods. This work is particularly relevant to viscous-oil reservoirs (like Pelican Lake and others) where the injected polymer viscosities are substantially lower than the oil viscosity

Wang, Dongmei↗