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DOE OSTI2024

Heterogeneous mantle effects on the behavior of SmKS waves and outermost core imaging

Seismic traveltime anomalies of waves that traverse the uppermost 100–200 km of the outer core have been interpreted as evidence of reduced seismic velocities (relative to radial reference models) just below the core–mantle boundary (CMB). These studies typically investigate differential traveltimes of SmKS waves, which propagate as P waves through the shallowest outer core and reflect from the underside of the CMB m times. The use of SmKS and S(m- 1)KS differential traveltimes for core imaging are often assumed to suppress contributions from earthquake location errors and unknown and unmodelled seismic velocity heterogeneity in the mantle. The goal of this study is to understand the extent to which differential SmKS traveltimes are, in fact, affected by anomalous mantle structure, potentially including both velocity heterogeneity and anisotropy. Velocity variations affect not only a wave’s traveltime, but also the path of a wave, which can be observed in deviations of the wave’s incoming direction. Since radial velocity variations in the outer core will only minimally affect the wave path, in contrast to other potential effects, measuring the incoming direction of SmKS waves provides an additional diagnostic as to the origin of traveltime anomalies. Here we use arrays of seismometers to measure traveltime and direction anomalies of SmKS waves that sample the uppermost outer core. We form subarrays of EarthScope’s regional Transportable Array stations, thus measuring local variations in traveltime and direction. We observe systematic lateral variations in both traveltime and incoming wave direction, which cannot be explained by changes to the radial seismic velocity profile of the outer core. Moreover, we find a correlation between incoming wave direction and traveltime anomaly, suggesting that observed traveltime anomalies may be caused, at least in part, by changes to the wave path and not solely by perturbations in outer core velocity. Modelling of 1-D ray and 3-D wave propagation in global 3-D tomographic models of mantle velocity anomalies match the trend of the observed traveltime anomalies. Overall, we demonstrate that observed SmKS traveltime anomalies may have a significant contribution from 3-D mantle structure, and not solely from outer core structure.

58 GEOSCIENCES↗

DOE OSTI2016

SELF-DESTRUCTING SPIRAL WAVES: GLOBAL SIMULATIONS OF A SPIRAL-WAVE INSTABILITY IN ACCRETION DISKS

We present results from a suite of three-dimensional global hydrodynamic simulations that shows that spiral density waves propagating in circumstellar disks are unstable to the growth of a parametric instability that leads to break down of the flow into turbulence. This spiral wave instability (SWI) arises from a resonant interaction between pairs of inertial waves, or inertial-gravity waves, and the background spiral wave. The development of the instability in the linear regime involves the growth of a broad spectrum of inertial modes, with growth rates on the order of the orbital time, and results in a nonlinear saturated state in which turbulent velocity perturbations are of a similar magnitude to those induced by the spiral wave. The turbulence induces angular momentum transport and vertical mixing at a rate that depends locally on the amplitude of the spiral wave (we obtain a stress parameter α ∼ 5 × 10{sup −4} in our reference model). The instability is found to operate in a wide range of disk models, including those with isothermal or adiabatic equations of state, and in viscous disks where the dimensionless kinematic viscosity ν ≤ 10{sup −5}. This robustness suggests that the instability will have applications to a broad range of astrophysical disk-related phenomena, including those in close binary systems, planets embedded in protoplanetary disks (including Jupiter in our own solar system) and FU Orionis outburst models. Further work is required to determine the nature of the instability and to evaluate its observational consequences in physically more complete disk models than we have considered in this paper.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

grim: A Flexible, Conservative Scheme for Relativistic Fluid Theories

Hot, diffuse, relativistic plasmas such as sub-Eddington black-hole accretion flows are expected to be collisionless, yet are commonly modeled as a fluid using ideal general relativistic magnetohydrodynamics (GRMHD). Dissipative effects such as heat conduction and viscosity can be important in a collisionless plasma and will potentially alter the dynamics and radiative properties of the flow from that in ideal fluid models; we refer to models that include these processes as Extended GRMHD. Here we describe a new conservative code, grim, that enables all of the above and additional physics to be efficiently incorporated. grim combines time evolution and primitive variable inversion needed for conservative schemes into a single step using an algorithm that only requires the residuals of the governing equations as inputs. This algorithm enables the code to be physics agnostic as well as flexibility regarding time-stepping schemes. grim runs on CPUs, as well as on GPUs, using the same code. We formulate a performance model and use it to show that our implementation runs optimally on both architectures. grim correctly captures classical GRMHD test problems as well as a new suite of linear and nonlinear test problems with anisotropic conduction and viscosity in special and general relativity. As tests and example applications, we resolve the shock substructure due to the presence of dissipation, and report on relativistic versions of the magneto-thermal instability and heat flux driven buoyancy instability, which arise due to anisotropic heat conduction, and of the firehose instability, which occurs due to anisotropic pressure (i.e., viscosity). Finally, we show an example integration of an accretion flow around a Kerr black hole, using Extended GRMHD.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

An extended trajectory-mechanics approach for calculating the path of a pressure transient: travel-time tomography

The application of a technique from quantum dynamics to the governing equation for hydraulic head leads to a trajectory-based solution that is valid for a general porous medium. The semi-analytic expressions for propagation path and velocity of a change in hydraulic head form the basis of a travel-time tomographic imaging algorithm. An application of the imaging algorithm to synthetic arrival times reveals that a cross-well inversion based upon the extended trajectories correctly reproduces the magnitude of a reference model, improving upon an existing asymptotic approach. An inversion of hydraulic head arrival times from cross-well slug tests at the Widen field site in northern Switzerland captures a general decrease in permeability with depth, which is in agreement with previous studies, but also indicates the presence of a high-permeability feature in the upper portion of the cross-well plane.

58 GEOSCIENCES↗

DOE OSTI2022

Mechanical properties of zeolite-templated carbons from approximate density functional theory calculations

Zeolite-templated carbon (ZTC) is a unique porous carbonaceous material whose structure is ordered at the nanometre scale, enabling a representative periodic description at the atomistic level. Utilizing an existing, well-defined reference model for ZTCs, a structural library of varying compositions was developed by refinement using density-functional tight-binding (DFTB) potentials parameterized for materials science applications. We first determined the quantum chemical-refined structures of models with CH, CHO, CHON, CHOB, and CHOBN compositions with various degrees of heteroatom substitution. These structural models comprise the characteristic morphological features of highly porous carbon materials, such as open-blade surfaces, edges, saddles, and closed-strut formations, spanning a range of curvatures and characteristic sizes. Second, we carried out alternating compression and expansion of the CHO model unit cell to determine the lowest energy structure as well as to obtain its bulk modulus in order to demonstrate a close connection between macroscopic observations and atomic-scale structures. Further, the agreement between experimental measurements and the computational model is remarkable and demonstrates the power of approximate density functional theory as a cost-effective computational tool with chemical accuracy for the investigation of structure/property relationships in real-world carbon-based solids.

03 NATURAL GAS↗

DOE OSTI2016

On the short-term uncertainty in performance f a point absorber wave energy converter

Of interest, in this study, is the quantification of uncertainty in the performance of a two-body wave point absorber (Reference Model 3 or RM3), which serves as a wave energy converter (WEC). We demonstrate how simulation tools may be used to establish short-term relationships between any performance parameter of the WEC device and wave height in individual sea states. We demonstrate this methodology for two sea states. Efficient structural reliability methods, validated using more expensive Monte Carlo sampling, allow the estimation of uncertainty in performance of the device. Such methods, when combined with metocean data quantifying the likelihood of different sea states, can be useful in long-term studies and in reliability-based design.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

Standardization of Smart Contracts for Energy Markets and Operation

This work presents a formal review of smart contracts, including definitions, technical requirements, and potential power and energy-related use cases. This includes in-depth discussions covering cybersecurity, legality and interoperability goals that must be taken into consideration by potential end-users. The paper presents a first attempt towards the standardization of smart contracts (SCs) within the field of power and energy as a work in progress activity under the IEEE Standards Association (IEEE SA) P2418.5 Working Group. This work also proposes a holistic, language-agnostic reference model that is intended to accelerate the adoption of Distributed Ledger Technology (DLT) by industry stakeholders by providing standardized processes. Finally, the paper discusses key takeaways that must continue to be developed to increase SC usage within the energy industry.

Blockchain, smart contracts, DLT↗

DOE OSTI2023

Verification of the Serpent-Griffin Workflow using the SNAP 8 Experimental Reactor

The Systems for Nuclear Auxiliary Power (SNAP) program accumulated extensive experimental measurements over a span of 15 years. This work builds upon previous studies which validated Serpent against experimental data for various criticality configurations of the SNAP 8 Experimental Reactor (S8ER). A 2-stage sequence is applied here with Serpent used for the generation of few-group cross sections and Griffin as the transport eigenvalue solver. Sensitivity studies are performed to qualify the effect and uncertainty of various parameters, comparing against reference models for the S8ER. The results from this work will then be expanded to create a generalized methodology for the Serpent-Griffin 2-stage approach for microreactor applications.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Virtual Test Bed (VTB): NRIC FY24 Program Review

NRIC: Deliver successful demonstration and deployment of advanced nuclear energy EBRII Test Bed (DOME) ZPPR Test Bed (LOTUS) Virtual Test Bed (VTB): Accelerate deployment of advanced reactors by leveraging state-of-the-art ModSim tools to evaluate performance and safety Ok, but what is it? Library of Reference Model: database of advanced multiphysics advanced reactor models that users can download, edit, and re-run Continuous Software QA: linking repository to software development to avoid legacy issues while enabling rapid code development Virtual models of the test bed: developing demonstration-relevant models (e.g., candidates for DOME/LOTUS) to accelerate safety evaluations

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Summary Report of the FY24 DOE Contributions to the GIF VHTR CMVB

The Generation-IV Forum (GIF) Very-High-Temperature Reactor-Computational Methods Validation and Benchmark (VHTR-CMVB) initiative, involving organizations from Korea Atomic Energy Research Institute (KAERI) (South Korea), Institute of Nuclear and New Energy Technology of Tsinghua University (INET) (China), U.S. Department of Energy (DOE) (U.S.), Joint Research Centre (JRC) (Europe), and Japan Atomic Energy Agency (JAEA) (Japan), is dedicated to the verification and validation of tools for High-Temperature Gas-Cooled Reactors (HTGRs) analysis, using data shared by Computational Methods Validation and Benchmark (CMVB) signatories. For FY24, the US DOE CMVB has committed to several critical activities. Under WP1, led by the US, the integration of the High Temperature Gas Cooled Reactor - Pebble-Bed Module (HTR-PM) Phenomena Identification and Ranking Table (PIRT) into the comparative PIRT is progressing, with a new draft of the comparison tables issued earlier this year and currently being utilized by INET for their contribution. Neutronic validation efforts under WP3 include the preparation of the burnup analysis benchmark, preliminary calculations, and the development of reference models and results. In WP2, a validation exercise for hot gas mixing in the lower plenum of HTR-PM is in progress, using experimental data from INET (China) to validate modeling approaches. A model of the experimental facility has been developed using StarCCM+, with initial calculations slated for presentation at the GIF CMVB meeting this fall. Another WP2 activity focuses on validating numerical models for air-cooled Reactor Cavity Cooling System (RCCS) with experimental data from the Wisconsin Madison RCCS facility. A high-fidelity model, developed using NEK-RS, is currently being validated with available data from a low power forced convection test. These efforts are aimed at enhancing and confirming the accuracy of HTGR analysis tools, ensuring their alignment with experimental data and regulatory requirements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Coupled SAM/Griffin Model of a Reference Fluoride-Salt-Cooled High-Temperature Reactor for Multi-Physics Simulations

A multi-physics coupled simulation model of a reference pebble bed fluoride-salt-cooled high-temperature reactor (PB-FHR) has been developed with SAM and Griffin computer codes for transient safety analysis. The reference problem of a prototypical reactor design serves as the foundation for the U.S. NRC (Nuclear Regulatory Commission) to verify the adequacy of computer codes and evaluation models for specific reactor types. In this work, the previously developed SAM model for PB-FHR primary loop has been updated for the coupled simulation. The updated SAM PB-FHR model includes a 2-D axial symmetric core region and external core components in 0-D/1-D. In addition to the primary loop, a detailed model of the RCCS (reactor cavity cooling system) is added. The 2-D and 1-D domains are tightly coupled using the single-solve approach developed in SAM. In the pebble bed region, the SAM multiscale explicit pebble model is applied to calculate the pebble and TRISO fuel kernel temperatures. The Griffin model used in this work is based on a model developed at Idaho National Laboratory in collaboration with the U.S. NRC. The Griffin neutronics model and SAM thermal hydraulics model is coupled with the Comprehensive Reactor Analysis Bundle (CRAB or alternately BlueCRAB) application. Both steady-state and transient scenarios are simulated to demonstrate the model's suitability for multi-physics simulations of PB-FHR transients.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Influence of Diffuse and Ground-Reflected Irradiance on the Spectral Modeling of Solar Reference Cells

Thermal Energy Storage (TES) is a key component for solar thermal applications to bridge the gap between the demand for thermal energy and the supply of solar energy, whose availability depends on the time of day and season. Thus, cost-effective packed-bed thermal containers filled with a solid storage medium have been proposed for high-temperature sensible heat storage as materials are abundant and relatively cheap. Thus, it is necessary to investigate their performance and temperature profiles during the charge-discharge cycle. Several models are available for this purpose. Typically, the more detailed a model, the greater the computational effort required to solve it, and hence a time-efficient model is needed to prevent excessively long computation times for long-term analysis. At the more basic level, the common Hughes E-NTU model and the less realistic simplified Infinite-NTU model are very important for their less time and computational effort. In this paper, the appropriateness of employing the Infinite-NTU model was evaluated to investigate the performance of a typical and scalable rock-bed TES as a case study. The results presented provide a methodology to quickly test the validity of the model and predict the temperature profile for the case under study. Accordingly, such simple charge-discharge cycle thermal performance predictions are important to plan, design, and rapidly deploy a reliable and economical solar thermal system for the supply of valuable heat to high-temperature demanding applications of power generation and industrial processes as part of a rapid shift towards non-polluting renewable energy. Keywords: Solar Thermal, TES, Packed-bed, NTU model, Temperature profile

PV modeling↗

DOE OSTI2015

Reference interaction site model and optimized perturbation theories of colloidal dumbbells with increasing anisotropy

We investigate thermodynamic properties of anisotropic colloidal dumbbells in the frameworks provided by the Reference Interaction Site Model (RISM) theory and an Optimized Perturbation Theory (OPT), this latter based on a fourth-order high-temperature perturbative expansion of the free energy, recently generalized to molecular fluids. Our model is constituted by two identical tangent hard spheres surrounded by square-well attractions with same widths and progressively different depths. Gas-liquid coexistence curves are obtained by predicting pressures, free energies, and chemical potentials. In comparison with previous simulation results, RISM and OPT agree in reproducing the progressive reduction of the gas-liquid phase separation as the anisotropy of the interaction potential becomes more pronounced; in particular, the RISM theory provides reasonable predictions for all coexistence curves, bar the strong anisotropy regime, whereas OPT performs generally less well. Both theories predict a linear dependence of the critical temperature on the interaction strength, reproducing in this way the mean-field behavior observed in simulations; the critical density—that drastically drops as the anisotropy increases—turns to be less accurate. Our results appear as a robust benchmark for further theoretical studies, in support to the simulation approach, of self-assembly in model colloidal systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) Technical Reference Manual (V.6.0)

The HyRAM+ software is an open-source toolkit that provides publicly available models and default input values to enable straightforward and consistent safety assessments for hydrogen and other alternative fuel systems, such as natural gas and propane. The HyRAM+ quantitative risk assessment calculation incorporates annual likelihood of leaks or failures for both compressed gaseous and liquefied flammable fuels, as well as probabilistic models for the effects of heat flux and overpressure. HyRAM

08 HYDROGEN↗

DOE OSTI2021

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) (Technical Reference Manual V.4)

The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, methane, and propane infrastructure and transportation systems. HyRAM+ is designed to facilitate the use of state-of-the-art science and engineering models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ includes generic probabilities for equipment failures, probabilistic models for the impact of heat flux on humans and structures, and experimentally validated first-order models of release and flame physics. HyRAM+ integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, and characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impact on people and structures. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards. HyRAM+ is a research software in active development and thus the models and data may change. This report will be updated at appropriate developmental intervals. This document provides a description of the methodology and models contained in HyRAM+ version 4.0. The most significant change for HyRAM+ version 4.0 from HyRAM version 3.1 is the incorporation of other alternative fuels, namely methane (as a proxy for natural gas) and propane into the toolkit. This change necessitated significant changes to the installable graphical user interface as well as changes to the back-end Python models. A second major change is the inclusion of physics models for the overpressure associated with the delayed ignition of an unconfined jet/plume of flammable gas.

02 PETROLEUM↗

DOE OSTI2016

Numerical methods for the weakly compressible Generalized Langevin Model in Eulerian reference frame

A well established approach for the computation of turbulent flow without resolving all turbulent flow scales is to solve a filtered or averaged set of equations, and to model non-resolved scales by closures derived from transported probability density functions (PDF) for velocity fluctuations. Effective numerical methods for PDF transport employ the equivalence between the Fokker–Planck equation for the PDF and a Generalized Langevin Model (GLM), and compute the PDF by transporting a set of sampling particles by GLM (Pope (1985) [1]). The natural representation of GLM is a system of stochastic differential equations in a Lagrangian reference frame, typically solved by particle methods. A representation in a Eulerian reference frame, however, has the potential to significantly reduce computational effort and to allow for the seamless integration into a Eulerian-frame numerical flow solver. GLM in a Eulerian frame (GLMEF) formally corresponds to the nonlinear fluctuating hydrodynamic equations derived by Nakamura and Yoshimori (2009) [12]. Unlike the more common Landau–Lifshitz Navier–Stokes (LLNS) equations these equations are derived from the underdamped Langevin equation and are not based on a local equilibrium assumption. Similarly to LLNS equations the numerical solution of GLMEF requires special considerations. In this paper we investigate different numerical approaches to solving GLMEF with respect to the correct representation of stochastic properties of the solution. We find that a discretely conservative staggered finite-difference scheme, adapted from a scheme originally proposed for turbulent incompressible flow, in conjunction with a strongly stable (for non-stochastic PDE) Runge–Kutta method performs better for GLMEF than schemes adopted from those proposed previously for the LLNS. We show that equilibrium stochastic fluctuations are correctly reproduced.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Toward “optimal” integration of terrestrial biosphere models

Multimodel ensembles (MME) are commonplace in Earth system modeling. Here we perform MME integration using a 10-member ensemble of terrestrial biosphere models (TBMs) from the Multiscale synthesis and Terrestrial Model Intercomparison Project (MsTMIP). We contrast optimal (skill based for present-day carbon cycling) versus naive (one model-one vote) integration. MsTMIP optimal and naive mean land sink strength estimates (-1.16 versus -1.15 Pg C per annum respectively) are statistically indistinguishable. This holds also for grid cell values and extends to gross uptake, biomass, and net ecosystem productivity. TBM skill is similarly indistinguishable. The added complexity of skill-based integration does not materially change MME values. This suggests that carbon metabolism has predictability limits and/or that all models and references are misspecified. Finally, resolving this issue requires addressing specific uncertainty types (initial conditions, structure, and references) and a change in model development paradigms currently dominant in the TBM community.

54 ENVIRONMENTAL SCIENCES↗