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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

NPP Simulators for Coupled Thermal and Electric Power Dispatch

The Light Water Reactor Sustainability (LWRS) program within the United States Department of Energy supports extending the operation of the U.S. commercial nuclear power plant (NPP) fleet. Within the LWRS program, the Flexible Plant Operation and Generation (FPOG) Pathway works to diversify the revenue streams of light water reactors (LWRs) by opening opportunities for the co-generation of non-electric products in addition to supplying electrical power to the grid. Recent events have added greater motivation to these efforts. For example, the recent Inflation Reduction Act (IRA) passed by the U.S. federal government offers substantial tax incentives for producing clean hydrogen, the technology readiness level of dispatchable and high-efficiency hydrogen production has dramatically increased in a short time, and societal response to world climate change is driving a transition away from fossil fuels. Producing hydrogen with maximum efficiency using nuclear power requires dispatching both electrical and thermal power from the nuclear plant to the hydrogen plant, so testing concepts of operations for combined electrical and thermal power dispatch (TPD) from an NNP to a hydrogen plant is of interest. This report documents achievement of the Light Water Reactor Sustainability (LWRS) program milestone “Install and demonstrate a vendor-developed simulator on the Human Systems Simulation Laboratory (HSS) for dispatch of LWR electrical power to a close-coupled electrolysis plant” with a due date of Dec. 22, 2022. Several factors provide motivation for this effort. Coupling the power generation deck of a nuclear power plant to a hydrogen production facility introduces new possibilities for operational transients that must be addressed. In particular, the performance of the integrated system during startup and shutdown of the hydrogen production facility, as well as offnormal conditions, need to be evaluated to ensure there are no adverse effects on the operation of the existing NPP. The concept of operations involving the NPP, the hydrogen plant, and the electric power grid must be tested using NPP simulators and operating procedures that have been modified for TPD operations. These tests must also include dynamic simulations of the coupled tertiary thermal and electric loads as well as coordinated activities with NPP operators, tertiary load operators and grid power coordinators. The report summarizes progress in developing and testing full-scope NPP simulators at the HSSL, including a generic BWR simulator from GSE Systems, Inc. and generic PWR simulator from Westinghouse. In the case of the TPD-GBWR Simulator from GSE Systems, Inc., a BWR is thermally coupled to a high temperature electrolysis (HTE) plant that produces hydrogen and oxygen from de-ionized water. The hydrogen plant is not explicitly simulated but only included as a transient heat sink. A thermal power dispatch (TPD) system transfers heat between the steam systems at the BWR and the hydrogen plant. Operational results from two versions of the modified simulator are presented. The first version uses synthetic oil as a heat transfer fluid in a closed delivery heat loop (DHL) that generates steam at the hydrogen plant. The second version uses steam as the heat transfer fluid in a delivery steam line (DSL) to provide steam to the hydrogen plant. For both versions, the estimated thermal power delivery distance is approximately one kilometer. The amount of thermal power dispatched in the simulators is 15% of the total reactor thermal power such that the simulators provide a tool to study the feasibility of coupling a BWR to industrial processes that benefit from a combination electrical and thermal power dispatch. Ongoing work within a CRADA is also developing a full-scope PWR simulator provided by Westinghouse for both thermal and electric power coupling. This simulator is based on a PWR plant with two three-loop Westinghouse reactors. Westinghouse PWRs are sufficiently similar that a simulator of a three-loop reactor is an appropriate representation for two-loop and four-loop PWR reactors. The three-loop simulator will initially be modified for close-coupling to a 100 MW HTE hydrogen production plant that will require approximately 25 MW of thermal power while operating at its maximum rated capacity. The simulator testing will include full coupling to dynamic simulations of a hydrogen production plant and a representative bulk electric grid. The simulator provided by Westinghouse is similar to the GPWR simulator that INL has already obtained from GSE Systems but has a few important added benefits. First, the Westinghouse simulator is based on digital controls and has additional screens that can be called up to show parameter trends to assist operators in decision-making. The Westinghouse simulator also has upgrades to the controls and hardware representations, such as valve actuators, that make it more realistic and flexible in terms of accurately sim

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

A multiphysics coupling framework for exascale simulation of fracture evolution in subsurface energy applications

Predicting the evolution of fractured media is challenging due to coupled thermal, hydrological, chemical and mechanical processes that occur over a broad range of spatial scales, from the microscopic pore scale to field scale. We present a software framework and scientific workflow that couples the pore scale flow and reactive transport simulator Chombo-Crunch with the field scale geomechanics solver in GEOS to simulate fracture evolution in subsurface fluid-rock systems. This new multiphysics coupling capability comprises several novel features. An HDF5 data schema for coupling fracture positions between the two codes is employed and leverages the coarse resolution of the GEOS mechanics solver which limits the size of data coupled, and is, thus, not taxed by data resulting from the high resolution pore scale Chombo-Crunch solver. The coupling framework requires tracking of both before and after coarse nodal positions in GEOS as well as the resolved embedded boundary in Chombo-Crunch. We accomplished this by developing an approach to geometry generation that tracks the fracture interface between the two different methodologies. The GEOS quadrilateral mesh is converted to triangles which are organized into bins and an accessible tree structure; the nodes are then mapped to the Chombo representation using a continuous signed distance function that determines locations inside, on and outside of the fracture boundary. The GEOS positions are retained in memory on the Chombo-Crunch side of the coupling. The time stepping cadence for coupled multiphysics processes of flow, transport, reactions and mechanics is stable and demonstrates temporal reach to experimental time scales. The approach is validated by demonstration of 9 days of simulated time of a core flood experiment with fracture aperture evolution due to invasion of carbonated brine in wellbore-cement and sandstone. We also demonstrate usage of exascale computing resources by simulating a high resolution version of the validation problem on OLCF Frontier.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1967

Effect of Propellant Feed System Coupling and Hydraulic Parameters on Analysis of Chugging

A digital distributed parameter model was used to study the effects of propellant-feed- system coupling and various hydraulic parameters on the analytical prediction of chugging instabilities. Coupling between the combustion chamber and feed system was controlled by varying the compliance of the injector-dome region. The coupling with the feed system above the pump was varied by changing the amount of cavitation compliance at the pump inlet. The stability limits and chugging frequencies proved to be strongly dependent on the degree of feed-system coupling. The maximum stability condition occurred with intermediate coupling. Under conditions of a high degree of feed-system-combustor coupling, the stability limits and chugging frequencies were primarily dependent on the feed-system characteristics; the responses were characterized by beating patterns. For the system analyzed, the pump suction line had little effect on the stability limits or chugging frequencies. Beating, present under the condition of near zero injector -dome compliance, was eliminated when the suction line was decoupled by employing a sufficiently high value of pump-inlet compliance. Under conditions of maximum feed-system coupling, the magnitude and distribution of line losses in the discharge line had a significant effect on the stability limits but had negligible effect on the chugging frequency and beating characteristics. Also, the length of the discharge line greatly affected the stability limits, chugging frequency, and beating characteristics. The length of the suction line, however, had little effect on the stability limits and chugging frequency but did influence the beating pattern. A resistive-shunt device attached to the pump discharge line to suppress chugging was investigated. The analysis showed that the device was effective under conditions of high feed-system coupling.

CHUGGING↗
NASA NTRS2011

Life Testing of Yb14MnSb11 for High Performance Thermoelectric Couples

The goal of this study is to verify the long term stability of Yb14MnSb11 for high performance thermoelectric (TE) couples. Three main requirements need to be satisfied to ensure the long term stability of thermoelectric couples: 1) stable thermoelectric properties, 2) stable bonding interfaces, and 3) adequate sublimation suppression. The efficiency of the couple is primarily based on the thermoelectric properties of the materials selected for the couple. Therefore, these TE properties should exhibit minimal degradation during the operating period of the thermoelectric couples. The stability of the bonding is quantified by low contact resistances of the couple interfaces. In order to ensure high efficiency, the contact resistances of the bonding interfaces should be negligible. Sublimation suppression is important because the majority of thermoelectric materials used for power generation have peak figures of merit at temperatures where sublimation rates are high. Controlling sublimation is also essential to preserve the efficiency of the couple. During the course of this research, three different life tests were performed with Yb14MnSb11 coupons. TE properties of Yb14MnSb11 exhibited no degradation after 6 months of aging at 1273K, and the electrical contact resistance between a thin metallization layer and the Yb14MnSb11 remained negligible after 1500hr aging at 1273K. A sublimation suppression layer for Yb14MnSb11 was developed and demonstrated for more than 18 months with coupon testing at 1273K. These life test data indicate that thermoelectric elements based on Yb14MnSb11 are a promising technology for use in future high performance thermoelectric power generating couples.

thermoelectric couples↗
DOE OSTI2016

Preliminary Development of a Drift-Flux Model Based Pin-Resolved Core Thermal-Hydraulic Code for Dedicated Use in Efficient High-Fidelity Neutronics Coupled Calculations

As the high-fidelity multiphysics coupled core calculation becomes more practical with the advent of high-performance computing technology, efficient coupling of a neutronics code with a thermal-hydraulic (T/H) code at the pin level poses a new challenge. The COBRA-TF (CTF) code which is one of the well-known subchannel analysis codes based on the two-fluid, three-field model was coupled with many neutron transport codes such as MPACT, TORTTD, and nTRACER due to the easiness of coupling by its well-established coupling interface. Nevertheless, the calculation efficiency of such coupled codes is not satisfactory because of the heavy computational burden of CTF. The MATRA subchannel analysis code of KAERI which is based on the homogeneous equilibrium model (HEM) was coupled with neutronics codes as well. The choice of the HEM and the marching scheme in MATRA reduces the computational burden significantly. However, the applicability of the HEM for the two-phase flow conditions is limited to normal operating conditions of pressurized water reactors (PWRs) and therefore a better model which would allow wider applicability than HEM is necessary in order to deal with the core states involving nontrivial voiding. The drift-flux model (DFM) which uses 5 equations for two-fluid analyses by adopting the mixture velocity instead of two phasic velocities can be a good compromise between the two-fluid model and the HEM. With the DFM, the computational cost can be reduced and moreover the modeling of the interfacial area constitutive relations can be avoided. The phase separation for the mixture velocity can be incorporated by using the drift-flux parameters, C0 and Vgj, which can be obtained by using empirical formulas. Several subchannel codes such as WOSUB and ASSERT were developed based on the DFM. It was also adopted in some system analysis codes such as RETRAN3D. In the work here, the development of a DFM based pin-resolved T/H analysis code, ESCOT (Efficient Simulator of Core Thermal-hydraulics), is introduced for the use in efficient coupled calculations with a high-fidelity neutronics code. The field equations and the numerical methods are briefly described. Then the efficiency tests of various linear system solvers including the Krylov subspace methods (KSMs) are presented. A test problem is solved by ESCOT, MATRA and CTF for performance comparison and validation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Vacuum stability bounds on Higgs coupling deviations in the absence of new bosons

We analyze the constraints imposed by Higgs vacuum stability on models with new fermions beyond the Standard Model. We focus on the phenomenology of Higgs couplings accessible at the Large Hadron Collider. New fermions that affect Higgs couplings lead to vacuum instability of the Higgs potential. Above the scale of vacuum instability, bosonic states must stabilize the potential, implying a cut-off to the pure fermion model. Conservatively tuning the models to produce the maximal cut-off for a given Higgs coupling effect, we show that observing a deviation in the Htt, H-diphoton, or H-digluon coupling, larger than 20%, would require that new bosons exist in order to stabilize the Higgs potential below about 100 TeV. For generic parameter configurations, and unless the new fermions are made as light as they can possibly be given current experimental constraints, observing a 10% deviation in any of these couplings would suggest an instability cut-off below 10-100 TeV. Similarly, if new bosons are absent up to a high scale, then a deviation in the Hbb or Hττ coupling, larger than about 20%, should be accompanied by a sizable deviation in the Zbb or Zττ couplings that can be conclusively tested with electroweak precision measurements at planned lepton colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Experimental constraints on the coupling of the Higgs boson to electrons

In the standard model (SM), the coupling of the Higgs boson to electrons is real and very small, proportional to the electron mass. New physics could significantly modify both real and imaginary parts of this coupling. We discuss experiments which are sensitive to the Higgs-electron coupling and derive the current bounds on new physics contributing to this coupling. The strongest constraint follows from the ACME bound on the electron electric dipole moment (EDM). We calculate the full analytic two-loop result for the electron EDM and show that it bounds the imaginary part of the Higgs-electron coupling to be less than 1.7×10 -2 times the SM electron Yukawa coupling. Deviations of the real part are much less constrained. We discuss bounds from Higgs decays, resonant Higgs production at electron colliders, Higgs mediated B → e + e - decays, and the anomalous magnetic moment of the electron. Currently, the strongest constraint comes from h → e + e - at the LHC, bounding the coupling to be less than ~ 600 times the SM Yukawa coupling. Important improvements can be expected from future EDM measurements as well as from resonant Higgs production at a next-generation high-luminosity electron-positron collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Plexcitons: The Role of Oscillator Strengths and Spectral Widths in Determining Strong Coupling

Strong coupling interactions between plasmon and exciton-based excitations have been proposed to be useful in the design of optoelectronic systems. However, the role of various optical parameters dictating the plasmon-exciton (plexciton) interactions is less understood. Herein, we propose an inequality for achieving strong coupling between plasmons and excitons through appropriate variation of their oscillator strengths and spectral widths. These aspects are found to be consistent with experiments on two sets of free-standing plexcitonic systems obtained by (i) linking fluorescein isothiocyanate on Ag nanoparticles of varying sizes through silane coupling and (ii) electrostatic binding of cyanine dyes on polystyrenesulfonate-coated Au nanorods of varying aspect ratios. Being covalently linked on Ag nanoparticles, fluorescein isothiocyanate remains in monomeric state, and its high oscillator strength and narrow spectral width enable us to approach the strong coupling limit. In contrast, in the presence of polystyrenesulfonate, monomeric forms of cyanine dyes exist in equilibrium with their aggregates: Coupling is not observed for monomers and H-aggregates whose optical parameters are unfavorable. The large aggregation number, narrow spectral width, and extremely high oscillator strength of J-aggregates of cyanines permit effective delocalization of excitons along the linear assembly of chromophores, which in turn leads to efficient coupling with the plasmons. Further, the results obtained from experiments and theoretical models are jointly employed to describe the plexcitonic states, estimate the coupling strengths, and rationalize the dispersion curves. The experimental results and the theoretical analysis presented here portray a way forward to the rational design of plexcitonic systems attaining the strong coupling limits.

Thomas, Reshmi↗
DOE OSTI2022

Nonconventional NMR Spin-Coupling Constants in Oligosaccharide Conformational Modeling: Structural Dependencies Determined from Density Functional Theory Calculations

Nonconventional NMR spin-coupling constants were investigated to determine their potential as conformational constraints in MA’AT modeling of the O-glycosidic linkages of oligosaccharides. Four ( 1 J C1',H1' , 1 J C1',C2' , 2 J C1',H2' , and 2 J C2',H1' ) and eight ( 1 J C4,H4 , 1 J C3,C4 , 1 J C4,C5 , 2 J C3,H4 , 2 J C4,H3 , 2 J C5,H4 , 2 J C4,H5 , and 2 J C3,C5 ) spin-couplings in methyl β-d-galactopyranosyl-(1→4)-β-d-glucopyranoside (methyl β-lactoside) were calculated using density functional theory (DFT) to determine their dependencies on O-glycosidic linkage C–O torsion angles, $\phi$ and ψ, respectively. Long-range 4 J H1',H4 was also examined as a potential conformational constraint of either $\phi$ or ψ. Secondary effects of exocyclic (hydroxyl) C–O bond rotation within or proximal to these coupling pathways were investigated. Based on the findings of methyl β-lactoside, analogous J-couplings were studied in five additional two-bond O-glycosidic linkages [βGlcNAc-(1→4)-βMan, 2-deoxy-βGlc-(1→4)-βGlc, αMan-(1→3)-βMan, αMan-(1→2)-αMan, and βGlcNAc(1→2)-αMan] to determine whether the coupling behaviors observed in methyl β-lactoside were more broadly observed. Of the 13 nonconventional J-couplings studied, 7 exhibit properties that may be useful in future MA’AT modeling of O-glycosidic linkages, none of which involve coupling pathways that include the linkage C–O bonds. The findings also provide new insights into the general effects of exocyclic C–O bond conformation on the magnitude of experimental spin-couplings in saccharides and other hydroxyl-containing molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions

Copper-catalyzed aerobic oxidative coupling of diaryl imines provides a route for conversion of ammonia to hydrazine. Here the present study uses experimental and density functional theory computational methods to investigate the mechanism of N–N bond formation, and the data support a mechanism involving bimolecular coupling of Cu-coordinated iminyl radicals. Computational analysis is extended to Cu II -mediated C–C, N–N, and O–O coupling reactions involved in the formation of cyanogen (NC–CN) from HCN, 1,3-butadiyne from ethyne (i.e., Glaser coupling), hydrazine from ammonia, and hydrogen peroxide from water. The results reveal two different mechanistic pathways. Heteroatom ligands with an uncoordinated lone pair (iminyl, NH 2 , OH) undergo charge transfer to Cu II , generating ligand-centered radicals that undergo facile bimolecular radical–radical coupling. Ligands lacking a lone pair (CN and CCH) form bridged binuclear diamond-core structures that undergo C–C coupling. This mechanistic bifurcation is rationalized by analysis of spin densities in key intermediates and transition states, as well as multiconfigurational calculations. Radical–radical coupling is especially favorable for N–N coupling owing to energetically favorable charge transfer in the intermediate and thermodynamically favorable product formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Perspective: Magnon-magnon coupling in hybrid magnonics

The internal coupling of magnetic excitations (magnons) with themselves has created a new research sub-field in hybrid magnonics, i.e., magnon-magnon coupling, which focuses on materials discovery and engineering for probing and controlling magnons in a coherent manner. This is enabled by, one, the abundant mechanisms of introducing magnetic interactions, with examples of exchange coupling, dipolar coupling, Ruderman–Kittel–Kasuya–Yosida (RKKY) coupling, and Dzyaloshinskii–Moriya interaction (DMI) coupling, and two, the vast knowledge of how to control magnon band structure, including field and wavelength dependences of frequencies, for determining the degeneracy of magnon modes with different symmetries. In particular, we discuss how magnon-magnon coupling is implemented in various materials systems, with examples of magnetic bilayers, synthetic antiferromagnets, nanomagnetic arrays, layered van der Waals magnets, and (DMI spin-orbit torque materials) in magnetic multilayers. Here, we then introduce new concept of applications for these hybrid magnonic materials systems, with examples of frequency up/down conversion and magnon-exciton coupling, and discuss what properties are desired for achieving those applications.

Materials science↗
DOE OSTI2021

First coupled GENE–XGC microturbulence simulations

Covering the core and the edge region of a tokamak, respectively, the two gyrokinetic turbulence codes Gyrokinetic Electromagnetic Numerical Experiment (GENE) and X-point Gyrokinetic Code (XGC) have been successfully coupled by exchanging three-dimensional charge density data needed to solve the gyrokinetic Poisson equation over the entire spatial domain. Certain challenges for the coupling procedure arise from the fact that the two codes employ completely different numerical methods. This includes, in particular, the necessity to introduce mapping procedures for the transfer of data between the unstructured triangular mesh of XGC and the logically rectangular grid (in a combination of real and Fourier space) used by GENE. Constraints on the coupling scheme are also imposed by the use of different time integrators. First, coupled simulations are presented. We have considered collisionless ion temperature gradient turbulence, in both circular and fully shaped plasmas. Coupled simulations successfully reproduce both GENE and XGC reference results, confirming the validity of the code coupling approach toward a whole device model. Here, many lessons learned in the present context, in particular, the need for a coupling procedure as flexible as possible, should be valuable to our and other efforts to couple different kinds of codes in pursuit of a more comprehensive description of complex real-world systems and will drive our further developments of a whole device model for fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Ubiquitous coexisting electron-mode couplings in high-temperature cuprate superconductors

In conventional superconductors, electron-phonon coupling plays a dominant role in generating superconductivity. In high-temperature cuprate superconductors, the existence of electron coupling with phonons and other boson modes and its role in producing high-temperature superconductivity remain unclear. The evidence of electron-boson coupling mainly comes from angle-resolved photoemission (ARPES) observations of ~70-meV nodal dispersion kink and ~40-meV antinodal kink. However, the reported results are sporadic and the nature of the involved bosons is still under debate. Here we report findings of ubiquitous two coexisting electron-mode couplings in cuprate superconductors. By taking ultrahigh-resolution laser-based ARPES measurements, we found that the electrons are coupled simultaneously with two sharp modes at ~70meV and ~40meV in different superconductors with different dopings, over the entire momentum space and at different temperatures above and below the superconducting transition temperature. These observations favor phonons as the origin of the modes coupled with electrons and the observed electron-mode couplings are unusual because the associated energy scales do not exhibit an obvious energy shift across the superconducting transition. We further find that the well-known “peak-dip-hump” structure, which has long been considered a hallmark of superconductivity, is also omnipresent and consists of “peak-double dip-double hump” finer structures that originate from electron coupling with two sharp modes. These results provide a unified picture for the ~70-meV and ~40-meV energy scales and their evolutions with momentum, doping and temperature. In conclusion, they provide key information to understand the origin of these energy scales and their role in generating anomalous normal state and high-temperature superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A Code-Agnostic Driver Application for Coupled Neutronics and Thermal-Hydraulic Simulations

While the literature has numerous examples of Monte Carlo and computational fluid dynamics (CFD) coupling, most are hard-wired codes intended primarily for research rather than as standalone, general-purpose applications. In this work, we describe an open source application, ENRICO, that enables coupled neutronic and thermal-hydraulic simulations between multiple codes that can be chosen at runtime (as opposed to a coupling between two specific codes). The application has been designed such that the control flow logic, domain mapping, nonlinear fixed-point iteration, solution transfers, and convergence checks are all agnostic to the underlying physics solvers used. Special emphasis has also been placed on enabling efficient execution on distributed-memory computing environments. The transfer of solution fields between solvers is performed in memory rather than through filesystem I/O. Additionally, solvers can be configured to run on overlapping or disjoint sets of processes. To date, coupling with the OpenMC and Shift Monte Carlo codes, the Nek5000 CFD code, and a simplified heat diffusion and subchannel solver has been implemented in ENRICO. We present results for coupled simulations of a single light-water reactor fuel assembly based on the NuScale reactor using various combinations of the physics solvers. For this problem, the coupled simulations are shown to converge in about four Picard iterations. A comparison of the heat source and temperature distributions computed by ENRICO using OpenMC coupled with Nek5000 and Shift coupled with Nek5000 illustrates remarkable agreement between the codes.

42 ENGINEERING↗
DOE OSTI2020

Weakly coupled alternating S = 1 2 chains in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6

Spin- 1 2 chains with alternating antiferromagnetic (AF) and ferromagnetic (FM) couplings exhibit quantum entanglement as the integer-spin Haldane chains and might be similarly utilized for quantum computations. Such alternating AF-FM chains have been proposed to be realized in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6 , but to confirm this picture a comprehensive understanding of the exchange interactions including terms outside of the idealized model is required. Here, we employ neutron scattering to study the spin dynamics in Na 2 Cu 2 TeO 6 and accurately determine the coupling strengths through the random phase approximation and density functional theory approaches. We find the AF and FM intrachain couplings are the dominant terms in the spin Hamiltonian, while the interchain couplings are AF but perturbative. This hierarchy in the coupling strengths and the alternating signs of the intrachain couplings can be understood through their different exchange paths. Our results establish Na 2 Cu 2 TeO 6 as a weakly coupled alternating AF-FM chain compound and reveal the robustness of the gapped ground state in alternating chains under weak interchain couplings.

1-dimensional spin chains↗
DOE OSTI2019

Partitioned Coupling for Structural Acoustics

Here, we expand the second-order fluid–structure coupling scheme of Farhat et al. (1998, “Load and Motion Transfer Algorithms for 19 Fluid/Structure Interaction Problems With Non-Matching Discrete Interfaces: Momentum and Energy Conservation, Optimal Discretization and Application to Aeroelasticity,” Comput. Methods Appl. Mech. Eng., 157(1–2), pp. 95–114; 2006, “Provably Second-Order Time-Accurate Loosely-Coupled Solution Algorithms for Transient Nonlinear Computational Aeroelasticity,” Comput. Methods Appl. Mech. Eng., 195(17), pp. 1973–2001) to structural acoustics. The staggered structural acoustics solution method is demonstrated to be second-order accurate in time, and numerical results are compared to a monolithically coupled system. The partitioned coupling method is implemented in the Sierra Mechanics software suite, allowing for the loose coupling of time domain acoustics in SIERRA/SD to structural dynamics ( SIERRA/SD ) or solid mechanics ( SIERRA/SD ). The coupling is demonstrated to work for nonconforming meshes. Results are verified for a one-dimensional piston, and the staggered and monolithic results are compared to an exact solution. Huang, H. (1969, “Transient Interaction of Plane Acoustic Waves With a Spherical Elastic Shell,” J. Acoust. Soc. Am., 45(3), pp. 661–670) sphere scattering problem with a spherically spreading acoustic load demonstrates parallel capability on a complex problem. Our numerical results compare well for a bronze plate submerged in water and sinusoidally excited (Fahnline and Shepherd, 2017, “Transient Finite Element/Equivalent Sources Using Direct Coupling and Treating the Acoustic Coupling Matrix as Sparse,” J. Acoust. Soc. Am., 142(2), pp. 1011–1024).

42 ENGINEERING↗
DOE OSTI2014

Simulation Study of Near-Surface Coupling of Nuclear Devices vs. Equivalent High-Explosive Charges

A computational study was performed to examine the differences in near-surface ground-waves and air-blast waves generated by high-explosive energy sources and those generated by much higher energy - density low - yield nuclear sources. The study examined the effect of explosive-source emplacement (i.e., height-of-burst, HOB, or depth-of-burial, DOB) over a range from depths of -35m to heights of 20m, for explosions with an explosive yield of 1-kt . The chemical explosive was modeled by a JWL equation-of-state model for a ~14m diameter sphere of ANFO (~1,200,000kg – 1 k t equivalent yield ), and the high-energy-density source was modeled as a one tonne (1000 kg) plasma of ‘Iron-gas’ (utilizing LLNL’s tabular equation-of-state database, LEOS) in a 2m diameter sphere, with a total internal-energy content equivalent to 1 k t . A consistent equivalent-yield coupling-factor approach was developed to compare the behavior of the two sources. The results indicate that the equivalent-yield coupling-factor for air-blasts from 1 k t ANFO explosions varies monotonically and continuously from a nearly perfec t reflected wave off of the ground surface for a HOB ≈ 20m, to a coupling factor of nearly zero at DOB ≈ -25m. The nuclear air - blast coupling curve, on the other hand, remained nearly equal to a perfectly reflected wave all the way down to HOB’s very near zero, and then quickly dropped to a value near zero for explosions with a DOB ≈ -10m. The near - surface ground - wave traveling horizontally out from the explosive source region to distances of 100’s of meters exhibited equivalent - yield coupling - factors t hat varied nearly linearly with HOB/DOB for the simulated ANFO explosive source, going from a value near zero at HOB ≈ 5m to nearly one at DOB ≈ -25m. The nuclear-source generated near-surface ground wave coupling-factor remained near zero for almost all HOB’s greater than zero, and then appeared to vary nearly - linearly with depth-of-burial until it reached a value of one at a DOB between 15m and 20m. These simulations confirm the expected result that the variation of coupling to the ground, or the air, change s much more rapidly with emplacement location for a high-energy-density (i.e., nuclear-like) explosive source than it does for relatively low - energy - density chemical explosive sources. The Energy Partitioning, Energy Coupling (EPEC) platform at LLNL utilizes laser energy from one quad (i.e. 4-laser beams) of the 192 - beam NIF Laser bank to deliver ~10kJ of energy to 1mg of silver in a hohlraum creating an effective small-explosive ‘source’ with an energy density comparable to those in low-yield nuclear devices. Such experiments have the potential to provide direct experimental confirmation of the simulation results obtained in this study, at a physical scale (and time-scale) which is a factor of 1000 smaller than the spatial- or temporal-scales typically encountered when dealing with nuclear explosions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2014

Coupled Physics Environment (CouPE) library - Design, Implementation, and Release

Over several years, high fidelity, validated mono-­physics solvers with proven scalability on peta-­scale architectures have been developed independently. Based on a unified component-­based architecture, these existing codes can be coupled with a unified mesh-­data backplane and a flexible coupling-­strategy-­based driver suite to produce a viable tool for analysts. In this report, we present details on the design decisions and developments on CouPE, an acronym that stands for Coupled Physics Environment that orchestrates a coupled physics solver through the interfaces exposed by MOAB array-­based unstructured mesh, both of which are part of SIGMA (Scalable Interfaces for Geometry and Mesh-­Based Applications) toolkit. The SIGMA toolkit contains libraries that enable scalable geometry and unstructured mesh creation and handling in a memory and computationally efficient implementation. The CouPE version being prepared for a full open-­source release along with updated documentation will contain several useful examples that will enable users to start developing their applications natively using the native MOAB mesh and couple their models to existing physics applications to analyze and solve real world problems of interest. An integrated multi-­physics simulation capability for the design and analysis of current and future nuclear reactor models is also being investigated as part of the NEAMS RPL, to tightly couple neutron transport, thermal-­hydraulics and structural mechanics physics under the SHARP framework. This report summarizes the efforts that have been invested in CouPE to bring together several existing physics applications namely PROTEUS (neutron transport code), Nek5000 (computational fluid-dynamics code) and Diablo (structural mechanics code). The goal of the SHARP framework is to perform fully resolved coupled physics analysis of a reactor on heterogeneous geometry, in order to reduce the overall numerical uncertainty while leveraging available computational resources. The design of CouPE along with motivations that led to implementation choices are also discussed. The first release of the library will be different from the current version of the code that integrates the components in SHARP and explanation on the need for forking the source base will also be provided. Enhancements in the functionality and improved user guides will be available as part of the release. CouPE v0.1 is scheduled for an open-­source release in December 2014 along with SIGMA v1.1 components that provide support for language-agnostic mesh loading, traversal and query interfaces along with scalable solution transfer of fields between different physics codes. The coupling methodology and software interfaces of the library are presented, along with verification studies on two representative fast sodium-­cooled reactor demonstration problems to prove the usability of the CouPE library.

97 MATHEMATICS AND COMPUTING↗