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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Concurrent two-way coupling of global and local models across internal boundaries with non-matching discretizations

Coupling local and global models enables efficient simulation of multiscale systems, where global models capture large-scale behavior and local models, with enhanced physics, resolve finer details over a smaller region. Here, this paper presents a mathematically consistent method for coupling physics-based models of varying fidelity across adjacent, non-overlapping subdomains, even when discretizations do not match at the immersed interdomain interfaces. Incompressible Navier-Stokes equations (NSE) constitute the global model while residual-based turbulence model serves as the local high-fidelity model. In addition, a scalar advection-diffusion equation that models the convection of an active scalar field is appended to the turbulence model in the local domain. This scalar field does not have its complement in the global model, giving rise to unequal number of equations at the immersed boundary between local and global models. Interdomain coupling terms are derived via the Variational Multiscale Discontinuous Galerkin (VMDG) method with new developments in scale representation and efficient fine-scale estimation. While transient laminar flows modeled with NSE in the global domain can be resolved with relatively coarse mesh, turbulent flow calculations in the local model require much finer spatial discretizations as well as smaller time-step for appropriately resolving the turbulent flow physics. The proposed framework also accommodates non-matching meshes at the immersed boundaries. Test problems in 2D and 3D numerically showcase the concurrent two-way coupling of unknown fields across the immersed boundaries. The 3D test presents a case with an unequal number of equations, where the scalar field represents the convection of contaminant concentration. This provides more detailed physics in the local region and highlights its application in climate modeling and atmospheric sciences.

Variational Multiscale Discontinuous Galerkin (VMD↗
DOE OSTI2023

High-Temperature Thermodynamics of Uranium from Ab Initio Modeling

We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). The methodology can be summarized in the acronym DFT + OP + SCAILD. Upon thermal expansion, γ-U develops non-negligible magnetic moments that are included for the first time in thermodynamic theory. The all-electron DFT approach is shown to model γ-U better than the commonly used pseudopotential method. In addition to CALPHAD, DFT + OP + SCAILD thermodynamic properties are compared with other ab initio and semiempirical modeling and experiments. Our first-principles approach produces Gibbs free energy that is essentially identical to CALPHAD. The DFT + OP + SCAILD heat capacity is close to CALPHAD and most experimental data and is predicted to have a significant thermal dependence due to the electronic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Description of quantum interference using mixed quantum/classical theory of inelastic scattering

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N 2 + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N 2 , in a broad range of N 2 + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of collision energy, which is the result of quantum interference. The effects of initial rotational excitation and of the PES properties are studied in detail. For the final (thermally averaged) cross sections, both MOLSCAT and MQCT calculations predict a rather regular pattern of quantum oscillations that persist through a broad range of collision energies and expand into the low-energy regime where quantum scattering resonances are common. The difference between cross sections predicted by MQCT and MOLSCAT decreases from ~8% at low energies to ~2% at high energies. Finally, experimental data available at high collision energies are well reproduced.

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

Center for Tokamak Transient Simulations (RPI Unstructured Mesh Developments for FES SciDAC4 Partnerships) (Final Report)

The goal of this project was the development of unstructured mesh technologies for fusion simulation codes” for FES SciDAC partnerships and to integrate those technologies into the simulation workflows of those partnerships. Specific developments were executed in support of the following FES SciDAC4 partnerships: Partnership Center for High‐fidelity Boundary Plasma Simulation (HBPS), Center for Integrated Simulation of Fusion Relevant RF (RF‐SciDAC), Center for Plasma Surface Interactions: Predicting the Performance and Impact of Dynamic PFC Surfaces (PSI2), and Center for Tokamak Transient Simulations (CTTS). The key unstructured mesh development areas addressed in this project include (i) methods to most effectively perform PIC calculations on unstructured meshes; (ii) creating meshes for fusion systems accounting for any desired level of geometric complexity and providing physics aware mesh configurations, (iii) adapting unstructured meshes to control the discretization errors, (iv) executing unstructured mesh calculations on GPU accelerated systems, (v) supporting physics/application‐specific PIC operations including surface/wall interactions of particles, (vi) providing infrastructure tools to support the interactions of solvers with unstructured meshes, and (vii) providing advanced methods for coupling plasma physics codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Isogeometric Bézier dual mortaring: The Kirchhoff–Love shell problem

Here in this paper we develop an isogeometric Bézier dual mortar method for coupling multi-patch Kirchhoff–Love shell structures. The proposed approach weakly enforces the continuity of the solution at patch interfaces through a dual mortar method and can be applied to both conforming and non-conforming discretizations. As the employed dual basis functions have local supports and satisfy the biorthogonality property, the resulting stiffness matrix is sparse. In addition, the coupling accuracy is optimal because the dual basis possesses the polynomial reproduction property. We also formulate the continuity constraints through the Rodrigues’ rotation operator which gives a unified framework for coupling patches that are intersected with G 1 continuity as well as patches that meet at a kink. Several linear and nonlinear examples demonstrated the performance and robustness of the proposed coupling techniques.

42 ENGINEERING↗
DOE OSTI2024

Low-loss millimeter-wave resonators with an improved coupling structure

Millimeter-wave superconducting resonators are a useful tool for studying quantum device coherence in a new frequency domain. However, improving resonators is difficult without a robust and reliable method for coupling millimeter-wave signals to 2D structures. We develop and characterize a tapered transition structure coupling a rectangular waveguide to a planar slotline waveguide with better than 0.5 dB efficiency over 14 GHz, and use it to measure ground-shielded resonators in the W band (75–110 GHz). Having decoupled the resonators from radiative losses, we consistently achieve single-photon quality factors above 10 5 , with a two-level-system loss limit above 10 6 , and verify the effectiveness of oxide removal treatments to reduce loss. These values are 4–5 times higher than those previously reported in the W band, and much closer to typical planar microwave resonators. The improved losses demonstrated by these on-chip millimeter-wave devices shed new light on quantum decoherence in a different frequency regime, offer increased selectivity for high-frequency detectors, and enables new possibilities for hybrid quantum experiments integrating millimeter-wave frequencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Sensitivity of Simulations of Double-detonation Type Ia Supernovae to Integration Methodology

Abstract We study the coupling of hydrodynamics and reactions in simulations of the double-detonation model for Type Ia supernovae. When assessing the convergence of simulations, the focus is usually on spatial resolution; however, the method of coupling the physics together as well as the tolerances used in integrating a reaction network also play an important role. In this paper, we explore how the choices made in both coupling and integrating the reaction portion of a simulation (operator/Strang splitting versus the simplified spectral deferred corrections method we introduced previously) influences the accuracy, efficiency, and nucleosynthesis of simulations of double detonations. We find no need to limit reaction rates or reduce the simulation time step to the reaction timescale. The entire simulation methodology used here is GPU-accelerated and made freely available as part of the Castro simulation code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Tunability and Long-Range Enhancement of Resonance Energy Transfer Facilitated by Plasmonic Nanorods

Resonance energy transfer (RET) between molecules or quantum dots is an important process in many energy-related applications. Different environmental structures have been studied and demonstrated to be able to enhance the RET rates between a nearby donor–acceptor pair. In particular, cylindrical silver nanorods and nanowires have shown an extraordinary ability to transfer energy along their longitudinal axes over large distances. However, the detailed mechanism of such transfer and the effects on the molecular RET process are as yet elusive. In this study, we use the recently developed computational tool based on the plasmon-coupled RET method to systematically study the effects of nanorods with different dimensions on the RET rates. We find that highly frequency-dependent coupling factor (CF) spectra, whose amplitudes determine RET rates, can be obtained due to the localized surface plasmon polariton modes of the rods with nanoscale dimensions. Simple phenomenological models can be derived for the wavelengths of CF peaks in relation to the length and width of the nanorods, providing easy tunability for enhancing the RET rate in specific wavelength ranges. When coupled to longer rods with mesoscale lengths, exponential decay of the CF over long donor–acceptor distances with a small decay constant is observed, leading to the possibility of long-range RET processes. Furthermore, drumhead resonance modes emerge on the flat ends of the rod when the rod’s diameter reaches 300 nm, resulting in extra enhancement to RET rate compared to certain thinner rods. Furthermore, these findings shed new light on the mechanism of plasmonic enhancement with silver nanorods and establish design principles for how to optimally utilize these structures to manipulate RET processes for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Coupling Approaches with Non-matching Grids for Classical Linear Elasticity and Bond-based Peridynamic Models in 1D

Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. To facilitate the coupling of the two models, non-matching grids are often desirable as nonlocal grids usually require a finer resolution than local grids. In that case, it is often convenient to resort to interpolation operators so that models can exchange information in the overlap regions when nodes from the two grids do not coincide. This paper studies three existing coupling approaches, namely 1) a method that enforces matching displacements in an overlap region, 2) a variant that enforces a constraint on the stresses instead, and 3) a method that considers a variable horizon in the vicinity of the interfaces. Further, the effect of the interpolation order and of the grid ratio on the performance of the three coupling methods with non-matching grids is carefully studied on one-dimensional examples using polynomial manufactured solutions. The numerical results show that the degree of the interpolants should be chosen with care to avoid introducing additional modeling errors, or simply minimize these errors, in the coupling approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A Low-Enriched Uranium (LEU) option for the conversion of FRM II

The Forschungs-Neutronenquelle Heinz Maier-Leibnitz (FRM II) is Germany’s most powerful research reactor and uses Highly Enriched Uranium (HEU) fuel enriched at 93 %. The Technical University of Munich (TUM) operates the reactor and has been mandated to convert the FRM II to a lower-enrichment fuel. In preparation for the lower-enrichment fuel downselection, planned for 2023, TUM is evaluating multiple conversion scenarios. In this paper, it is demonstrated that a conversion of FRM II to Low-Enriched Uranium (LEU) is scientifically possible when using the novel monolithic U-10Mo fuel system, which is currently in the qualification process. As a research reactor, safety criteria, neutron flux distribution and cycle length are key metrics. To begin, neutronic and thermal-hydraulic models were created based on current technical drawings and relevant material properties. Specifically tailored computational methods and coupling schemes have also been developed to properly evaluate all relevant characteristics for the conversion of the FRM II reactor. Using these models and methods, a systematic parameter study was performed to explore the defined design space. The results of that study indicate that many LEU designs using monolithic U-10Mo appear to be viable to convert FRM II to LEU. One example of an LEU solution for the FRM II reactor that fulfills the stated safety, compatibility and scientific performance requirements is discussed in more detail.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

The Two-Energies Turbulence Scheme Coupled to the Assumed PDF Method

An update of the two-energy turbulence scheme is presented, the 2TE + APDF scheme. The original version of the two-energy scheme is able to successfully model shallow convection without the need of an additional parameterization for non-local fluxes. However, the performance of the two-energy scheme is worse in stratocumulus cases, where it tends to overestimate the erosion of the stable layers. We have identified the causes: the non-local stability parameter does not consider local stratification, the scheme lacks an internal parameter that could distinguish between a shallow convection regime and a stratocumulus regime, and it uses an inflexible turbulence length scale formulation. To alleviate this problem, we propose several modifications: an update of the stability parameter, a modified computation of the turbulence length scale, and the introduction of the entropy potential temperature to distinguish between a shallow convection and a stratocumulus regime. In addition, the two-energy scheme is coupled to a simplified assumed probability density function method in order to achieve a more universal representation of the cloudy regimes. The updated turbulence scheme is evaluated for several idealized cases and one selected real case in the ICOsahedral Nonhydrostatic (ICON) modeling framework. The results show that the updated scheme corrects the overmixing problem in the stratocumulus cases. The performance of the updated scheme is comparable to the operational setup, and can be thus used instead of the operational turbulence and shallow convection scheme in ICON. Additionally, the updated scheme improves the coupling with dynamics, which is beneficial for the modeling of coherent flow structures in the atmospheric boundary layer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Impact of high-fidelity temperature feedback modeling on fusion blanket neutronics

Accurate modeling and simulation of neutron and gamma transport and interactions within fusion tokamaks represents a critical area of research for fusion energy development. This paper presents a method to couple computational fluid dynamics (CFD) results to high-fidelity neutronics analyses, to explore the fusion neutronics’ feedback to blanket temperature and density. This method is demonstrated on a sector model of a tokamak with immersion molten salt blanket, and the relative differences in tritium breeding ratio (TBR) with spatially-resolved temperature modeling are explored. Additionally, the influence of higher fidelity neutronics results on the subsequent CFD analysis is explored. Results show that global TBR changes $<$0.1% due to temperature spatial distribution modeling. However, local TBR in areas with high temperature variability can have up to ∼4% difference.

blanket fusion↗
DOE OSTI2021

Experimental demonstration of coupled multi-peak Bragg coherent diffraction imaging with genetic algorithms

Bragg coherent diffraction imaging has the potential to provide significant insight into the structure-properties relationship for crystalline materials by imaging, with nanoscale resolution, three-dimensional strain fields within individual grains and nanoparticles. The capability of present-day synchrotrons to locate and measure a multiplicity of Bragg reflections from a single grain makes it possible to recover the full strain tensor with nanometer resolution. Recent methods for coupling reconstructions from several peaks to determine the strain tensor have been developed and applied to synthetic data, but have not been applied to experimental data. Here, using a coupled genetic reconstruction algorithm, we reconstruct an experimental data set and demonstrate improvements in the ability to resolve vector-valued displacement fields internal to the particle as compared to what is achieved with a noncoupled approach. The coupled approach developed in this work was also validated on simulated data sets. In both simulated and experimental data, reconstructions from our coupled Bragg peak algorithm show improvements over the noncoupled independent reconstruction method of 5% in terms of accuracy and 53% in terms of consistency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO–CCSDTQ)

In this work, we implement a local pair natural orbitalbased coupled-cluster method through the full treatment of quadruple excitations (CCSDTQ). The domain-based local pair natural orbital (DLPNO) approach, which has successfully been applied to lower levels of coupled-cluster theory, is utilized in our algorithm, and thus our algorithm is called DLPNO-CCSDTQ. For simplicity in the working equations and in the implementation, we t 1 -dress the twoelectron integrals as well as Fock matrix elements. Our method can recover CCSDTQ-CCSDT and CCSDTQ-CCSDT(Q) energy differences on the order of 0.01−0.05 kcal mol −1 , even at a loose quadruples natural orbital (QNO) occupation number cutoff of 3.33 × 10 −6 . To highlight the capabilities of our code and its potential future applications, we showcase computations that would be intractable with canonical CCSDTQ, such as the benzene dimer, (H 2 O) 17 , and adamantane. With sufficient computing resources, computations up to 15 heavy atoms (40 atoms overall) may be feasible for fully bonded 3D systems.

Cluster chemistry↗
DOE OSTI2021

Local-Field Effects in Linear Response Properties within a Polarizable Frozen Density Embedding Method

In this work, we present a polarizable frozen density embedding (FDE) method for calculating polarizabilities of coupled subsystems. The method (FDE-pol) combines a FDE method with an explicit polarization model such that the expensive freeze/thaw cycles can be bypassed, and approximate nonadditive kinetic potentials are avoided by enforcing external orthogonality between the subsystems. To describe the polarization of the frozen environment, we introduce a Hirshfeld partition-based density-dependent method for calculating the atomic polarizabilities of atoms in molecules, which alleviates the need to fit the atomic parameters to a specific system of interest or to a larger general set of molecules. Further, we show that the Hirshfeld partition-based method predicts molecular polarizabilities close to the basis set limit, and thus, a single basis set-dependent scaling parameter can be introduced to improve the agreement against the reference polarizability data. To test the model, we characterized the uncoupled and coupled response of small interacting molecular complexes. Here, the coupled response properties include the perturbation of the frozen system due to the external perturbation which is ignored in the uncoupled response. We show that FDE-pol can accurately reproduce both the exact uncoupled polarizability and the coupled polarizabilities of the supermolecular systems. Using damped response theory, we also demonstrate that the coupled frequency-dependent polarizability can be described by including local field effects. The results emphasize the necessity of including local-field effects for describing the response properties of coupled subsystems, as well as the importance of accurate atomic polarizability models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High Voltage Regrown GaN P-N Diodes Enabled by Defect and Doping Control

This project studied and implemented methods to form GaN p-n diodes using selective area regrowth to achieve selective area doping. Successful selective area doping of GaN p-n diodes is an enabling factor to realize more advanced devices such as vertical transistors. The general challenge to selective area regrowth of GaN is that the primary etch method, inductively coupled plasma (ICP), damages the crystal and causes high leakage when didoes are formed by regrowth on the etched surface. Our approach used low damage etch methods following ICP etch to remove crystal damage and reduced leakage in the regrown diode. This project demonstrated 1.6 kV etched-and-regrown GaN p-n diodes using planar (non-selective) regrowth and 840 V etched-and-regrown p-n diodes using selective area regrown. Enabling factors were use of a low-damage reactive ion etch (RIE) to remove damage caused by the primary ICP etch combined with a multi-step junction terminal extension (JTE) process. Deep level defect investigation quantitatively correlated a deep level near the middle of the GaN band gap with ICP etch-induced leakage that was greatly mitigated by using a slow, low damage RIE process. This research is economically feasible for commercialization because the processes used in this project, including substrate type and source, epitaxial crystal growth and fabrication techniques are all standard to the GaN semiconductor industry. The fundamental understanding and foundational ability to produce kV-class GaN p-n diodes through etch-and-regrowth provides a path to realize high power, high efficiency GaN power switches that can significantly outperform commercial devices for next-generation electrical power conversion and transmission systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Three-dimensional potential energy surfaces of ArNO ($\tilde{X}$ 2 Π)

Until now, the potential energy surfaces (PESs) of the ArNO complex found in the literature were two-dimensional, with the NO interatomic distance being fixed. In this work, we present the first accurate three-dimensional ground state X 2 Π PESs (both A ' and A ") of ArNO computed at the CCSD(T)/CBS level of theory. The equilibrium geometries and the well depths ( D e ) are compared to several other electronic structure methods. We found that using the multireference method, MRCI-F12 makes the surfaces much shallower (by 25%) and the depth of the surfaces does not agree with experimental data. The explicitly correlated coupled-cluster method underestimates the well depth as well. Analytic representations for both A ' and A " surfaces were fit to 4380 ab initio points to within 2.71 cm -1 .A three-dimensional Numerov propagator method in Delves coordinates is used to compute the bound state spectrum up to J tot = 6.5. The recommended dissociation energies are D 0 = 97.2 cm -1 for the adiabatic ground state and D e = 133.7 (128.1) cm -1 for A ' ( A ")

36 MATERIALS SCIENCE↗
DOE OSTI2020

Linking classical PRA models to a dynamic PRA

Here, this paper presents a series of methods designed to incorporate classical Probabilistic Risk Assessment (PRA) models such as Event Trees (ETs) and Fault Trees (FTs) into dynamic PRA. In contrast to classical PRA, dynamic PRA couples stochastic methods with system simulators to determine the risks associated with complex systems such as nuclear power plants. Compared with classical PRA methods, they can evaluate with higher resolution the safety impact of timing and sequencing of events on the progression of the accident. As part of a dynamic PRA analysis, it is not uncommon that parts of the system to be analyzed might not require a computationally expensive simulation model. These parts could be in fact modeled by employing classical PRA models (e.g., a FT). Here, we present a set of methods and tools that can be used to link the most common classical PRA models (ETs, FTs, reliability block diagrams and Markov models) to simulation codes such as RELAP5-3D: creating a “hybrid PRA.” In order to show the potential of such an hybrid PRA we employ this method to verify ET modeling assumptions (e.g., success criteria) using a large break loss of coolant accident initiating event as a test case. In this respect, we link a set of FTs from the original PRA to the RELAP5-3D code and perform a hybrid PRA. The FTs are employed to model the control logic of several safety systems and to propagate component failures throughout the system. Provided the generated dynamic PRA data, we show how conservative assumptions in the original PRA can be identified and how such original PRA can be modified by updating success criteria captured by the set of RELAP5-3D simulation runs.

97 - MATHEMATICS AND COMPUTING↗