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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Coupled loads analysis of a novel shared-mooring floating wind farm

Shared mooring lines are a method to reduce the stationkeeping cost of floating offshore wind farms; however, their impacts on floating array dynamics are not yet well understood. Here this article presents advancements to floating wind farm simulation capabilities that allow the dynamic modeling of shared-mooring floating wind arrays - specifically, platform coupling through shared lines and proper phasing of wave loads across the array. These capabilities are demonstrated on a 10-turbine shared-mooring array featuring two staggered rows of wind turbines. A baseline array design with individually moored turbines is used as a basis for comparison. Coupled analysis using FAST.Farm shows that the shared-mooring design has smaller fluctuations in surge when compared to the baseline design. The mean and maximum platform offsets are highest in normal operating conditions, but the maximum mooring line tensions are highest in 50-year storm conditions. Power spectral density analysis of platform surge and sway motions shows that the shared mooring configuration does not introduce any significant inter-platform resonances. The tower-base bending moment statistics and the line tension damage equivalent loads indicate no consequential differences in turbine loading or mooring fatigue life. Anchor load analysis shows that the total required anchor capacity for the shared-mooring array is decreased by approximately 25% when shared anchors are used. Dynamic simulations of the shared mooring system under line failures show that remaining line tensions stay within bounds and that offsets are significantly smaller when compared to the baseline design. Overall, the results show that shared moorings do not introduce any dynamic response concerns in this floating wind array design.

17 WIND ENERGY↗
DOE OSTI2021

Selective Oxidative Coupling of Amines Using Mesoporous MoO x Catalysts

In this paper, we report a synthesis method for highly porous molybdenum oxide via molybdenum-oxo cluster formation under acidic conditions providing extraordinary stability. Synthesized materials indicate higher valences of molybdenum as compared to the commercial standards as verified through X-ray photoelectron spectroscopy, electron paramagnetic resonance spectroscopy, and ultraviolet–visible spectroscopy. The formation of a 91% orthorhombic molybdenum oxide bulk structure was verified through powder X-ray diffraction analysis. The effect of the hydrogen peroxide solvent system was optimized to obtain pore diameters as big as 17.4 nm and pore volumes as high as 0.168 cm 3 /g. These materials serve as great catalysts providing excellent yields of imine via amine coupling, having first-order kinetics with a turnover number as good as 27.93 with a slight decrease to 22.04 even after the fourth cycles. Surface hydroxyl species on the catalyst aid in the solid acid catalysis to jump-start the reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accelerated coupled Monte Carlo-Thermal hydraulic calculations using a hybrid GTF-diffusion-based prediction block: first results

Accurate predictions of spatial power and temperature distributions require the coupling of a neutron transport solver with a thermal-hydraulic (TH) feedback. Nowadays, Monte Carlo (MC) codes are widely coupled to TH solvers, typically via a Picard iteration (PI) method, due to the higher fidelity that such frameworks can produce. To speed up a PI, a prediction step can produce an improved initial guess for a source distribution and feed it to the MC code. Recent work investigated a prediction step that uses generalized transfer functions (GTFs) to predict the macroscopic cross sections' variations following a perturbation in TH properties, such as coolant density. The previous method also relied on first order perturbation (FOP) theory to predict perturbed power profiles, rather than using an expensive MC iterate. The implemented FOP method relied on generating a fission matrix from which the forward and adjoint Eigenmodes were extracted and later used to for power calculations. The generation of the fission matrix can introduce a significant computational overhead, therefore undermining the performance of the proposed hybrid technique when applied to high-dimensional problems, e.g., full core calculations. This work attempts to improve the GTF-FOP prediction step by replacing the FOP solver with a nodal diffusion solver, thus eliminating the need to calculate a fission matrix. The GTF-diffusion step was tested for various moderator density perturbations. In each case, the predicted power distribution showed good agreement with the reference case. The latter is attributed to the generally good prediction of most spatially distributed macroscopic cross sections, except the transport cross section, which will become the focus of future work. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Localized Evaluation for Constructing Discrete Vector Fields

Topological abstractions offer a method to summarize the behavior of vector fields, but computing them robustly can be challenging due to numerical precision issues. One alternative is to represent the vector field using a discrete approach, which constructs a collection of pairs of simplices in the input mesh that satisfies criteria introduced by Forman's discrete Morse theory. While numerous approaches exist to compute pairs in the restricted case of the gradient of a scalar field, state-of-the-art algorithms for the general case of vector fields require expensive optimization procedures. This paper introduces a fast, novel approach for pairing simplices of two-dimensional, triangulated vector fields that do not vary in time. The key insight of our approach is that we can employ a local evaluation, inspired by the approach used to construct a discrete gradient field, where every simplex in a mesh is considered by no more than one of its vertices. Specifically, we observe that for any edge in the input mesh, we can uniquely assign an outward direction of flow. We can further expand this consistent notion of outward flow at each vertex, which corresponds to the concept of a downhill flow in the case of scalar fields. Working with outward flow enables a linear-time algorithm that processes the (outward) neighborhoods of each vertex one-by-one, similar to the approach used for scalar fields. Here, we couple our approach to constructing discrete vector fields with a method to extract, simplify, and visualize topological features. Empirical results on analytic and simulation data demonstrate drastic improvements in running time, produce features similar to the current state-of-the-art, and show the application of simplification to large, complex flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Approaching the self-dual point of the sinh-Gordon model

One of the most striking but mysterious properties of the sinh-Gordon model (ShG) is the b → 1/b self-duality of its S-matrix, of which there is no trace in its Lagrangian formulation. Here b is the coupling appearing in the model’s eponymous hyperbolic cosine present in its Lagrangian, cosh(bΦ). In this paper we develop truncated spectrum methods (TSMs) for studying the sinh-Gordon model at a finite volume as we vary the coupling constant. We obtain the expected results for b << 1 and intermediate values of b, but as the self-dual point b = 1 is approached, the basic application of the TSM to the ShG breaks down. We find that the TSM gives results with a strong cutoff Ec dependence, which disappears according only to a very slow power law in Ec. Standard renormalization group strategies — whether they be numerical or analytic — also fail to improve upon matters here. We thus explore three strategies to address the basic limitations of the TSM in the vicinity of b = 1. In the first, we focus on the small-volume spectrum. We attempt to understand how much of the physics of the ShG is encoded in the zero mode part of its Hamiltonian, in essence how ‘quantum mechanical’ vs ‘quantum field theoretic’ the problem is. In the second, we identify the divergencies present in perturbation theory and perform their resummation using a supra-Borel approximate. In the third approach, we use the exact form factors of the model to treat the ShG at one value of b as a perturbation of a ShG at a different coupling. In the light of this work, we argue that the strong coupling phase b > 1 of the Lagrangian formulation of model may be different from what is naïvely inferred from its S-matrix. In particular, we present an argument that the theory is massless for b > 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ab Initio Methods for L-edge X-ray Absorption Spectroscopy

The theoretical prediction of X-ray absorption spectra (XAS) has become common- place in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until recently few rst-principles works have mod- eled L-edge XAS due to the presence of strong spin-orbit coupling in the 2p orbitals which splits the observed peaks into multiple groups of features. Therefore, a proper description of spin-orbit coupling is vital for the successful prediction of L-edge spectra. A number of new approaches that incorporate spin-orbit coupling have recently made advances in the computation of L-edge spectra. In this review, we describe recent work in computational L-edge XAS and how these methods may continue to improve in the future. Comparison of the advantages and disadvantages of the various approaches are considered, with special attention to not only the computational cost of the level of theory, but also the various approaches that can be used to compute the absorption spectra with a large number of high energy excited states.

Kasper, Joseph M.↗
DOE OSTI2023

Numerical Study of Coupled Water and Vapor Flow, Heat Transfer, and Solute Transport in Variably-Saturated Deformable Soil During Freeze-Thaw Cycles

As climate change intensifies, soil water flow, heat transfer, and solute transport in the active, unfrozen zones within permafrost and seasonally frozen ground exhibit progressively more complex interactions that are difficult to elucidate with measurements alone. For example, frozen conditions impede water flow and solute transport in soil, while heat and mass transfer are significantly affected by high thermal inertia generated from water-ice phase change during the freeze-thaw cycle. To assist in understanding these subsurface processes, the current study presents a coupled two-dimensional model, which examines heat conduction-convection with water-ice phase change, soil water (liquid water and vapor) and groundwater flow, advective-dispersive solute transport with sorption, and soil deformation (frost heave and thaw settlement) in variably saturated soils subjected to freeze-thaw actions. This coupled multiphysics problem is numerically solved using the finite element method. The model's performance is first verified by comparison to a well-documented freezing test on unsaturated soil in a laboratory environment obtained from the literature. Then based on the proposed model, we quantify the impacts of freeze-thaw cycles on the distribution of temperature, water content, displacement history, and solute concentration in three distinct soil types, including sand, silt and clay textures. The influence of fluctuations in the air temperature, groundwater level, hydraulic conductivity, and solute transport parameters was also comparatively studied. The results show that (a) there is a significant bidirectional exchange between groundwater in the saturated zone and soil water in the vadose zone during freeze-thaw periods, and its magnitude increases with the combined influence of higher hydraulic conductivity and higher capillarity; (b) the rapid dewatering ahead of the freezing front causes local volume shrinkage within the non-frozen region when the freezing front propagates downward during the freezing stage and this volume shrinkage reduces the impact of frost heave due to ice formation. This gradually recovers when the thawed water replenishes the water loss zone during the thawing stage; and (c) the profiles of soil moisture, temperature, displacement, and solute concentration during freeze-thaw cycles are sensitive to the changes in amplitude and freeze-thaw period of the sinusoidal varying air temperature near the ground surface, hydraulic conductivity of soil texture, and the initial groundwater levels. Our modeling framework and simulation results highlight the need to account for coupled thermal-hydraulic-mechanical-chemical behaviors to better understand soil water and groundwater dynamics during freeze-thaw cycles and further help explain the observed changes in water cycles and landscape evolution in cold regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Toward a 3d Ising model with a weakly-coupled string theory dual

It has long been expected that the 3d Ising model can be thought of as a string theory, where one interprets the domain walls that separate up spins from down spins as two-dimensional string worldsheets. The usual Ising Hamiltonian measures the area of these domain walls. This theory has string coupling of unit magnitude. We add new local terms to the Ising Hamiltonian that further weight each spin configuration by a factor depending on the genus of the corresponding domain wall, resulting in a new 3d Ising model that has a tunable bare string coupling g_s g s . We use a combination of analytical and numerical methods to analyze the phase structure of this model as g_s g s is varied. We study statistical properties of the topology of worldsheets and discuss the prospects of using this new deformation at weak string coupling to find a worldsheet description of the 3d Ising transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Implementation of the Windowed Multipole Method in Shift

The windowed multipole (WMP) method has been implemented in the Shift Monte Carlo (MC) radiation transport code with support for both CPU and GPU execution. With this method, small WMP data libraries (~100 MB) can be used to accurately Doppler broaden cross sections to arbitrary temperatures “on the fly” during an MC simulation. This approach yields significant memory savings relative to traditional methods, making it ideal for high-fidelity analysis such as coupled multiphysics simulations. This document provides the exact forms of the WMP equations used by Shift, as well as a detailed description of the structure of WMP HDF5 data files provided by the Massachusetts Institute of Technology (MIT). The Shift implementation has been validated against the OpenMC radiation transport code, with excellent agreement demonstrated for 70 nuclides across an operative range of temperatures. CPU and GPU performance testing using a small module reactor (SMR) problem demonstrated that this method decreases the neutron tracking rate by a factor of ~2 on the Summitdev machine. A new set of WMP data being developed in-house will employ novel methods to improve tracking rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Inverse-designed broadband low-loss grating coupler on thick lithium-niobate-on-insulator platform

A grating coupler on 700-nm-thick Z-cut lithium-niobate-on-insulator platform with high coupling efficiency, large bandwidth, and high fabrication tolerance is designed and optimized by inverse design method. The optimized grating coupler is fabricated with a single set of e-beam lithography and etching process, and it is experimentally characterized to possess peak coupling efficiency of −3.8 dB at 1574.93 nm, 1 dB bandwidth of 71.7 nm, and 3 dB bandwidth of over 120 nm, respectively.

Physics↗
DOE OSTI2022

Geometry optimizations with spinor-based relativistic coupled-cluster theory

Development of analytic gradients for relativistic coupled-cluster singles and doubles augmented with a non-iterative triples [CCSD(T)] method using an all-electron exact two-component Hamiltonian with atomic mean-field spin–orbit integrals (X2CAMF) is reported. This enables efficient CC geometry optimizations with spin–orbit coupling included in orbitals. Here, the applicability of the implementation is demonstrated using benchmark X2CAMF-CCSD(T) calculations of equilibrium structures and harmonic vibrational frequencies for methyl halides, CH 3 X (X = Br, I, and At), as well as calculations of rotational constants and infrared spectrum for RaSH+, a radioactive molecular ion of interest to spectroscopic study.

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

MultiSector Dynamics: Advancing the Science of Complex Adaptive Human-Earth Systems

The field of MultiSector Dynamics (MSD) explores the dynamics and co-evolutionary pathways of human and Earth systems with a focus on critical goods, services, and amenities delivered to people through interdependent sectors. This commentary lays out core definitions and concepts, identifies MSD science questions in the context of the current state of knowledge, and describes ongoing activities to expand capacities for open science, leverage revolutions in data and computing, and grow and diversify the MSD workforce. Central to our vision is the ambition of advancing the next generation of complex adaptive human-Earth systems science to better address interconnected risks, increase resilience, and improve sustainability. This will require convergent research and the integration of ideas and methods from multiple disciplines. Understanding the tradeoffs, synergies, and complexities that exist in coupled human-Earth systems is particularly important in the context of energy transitions and increased future shocks.

Reed, Patrick↗
DOE OSTI2025

Investigation of In Situ and Ex Situ Passivation of Pyrophoric Uranium–Niobium Alloy Powder

This work evaluates the effectiveness of in situ and ex situ passivation methods for mitigating the pyrophoricity of uranium–6 wt.% niobium spherical powders produced via the hydride–dehydride process coupled with plasma spheroidization. Oxide layer thickness was characterized using STEM/EDX, and pyrophoricity was assessed by a UN-recommended test method, which involves directly dropping the powders in the air. In situ passivation, performed by introducing flowing oxygen during spheroidization, produced oxide layers ranging from tens to hundreds of nanometers but resulted in inconsistent pyrophoricity mitigation at lower oxygen flow rates. Ex situ passivation, achieved by slow oxygen exposure over several months, formed uniform oxide layers of approximately 20 nm and consistently mitigated pyrophoricity. Despite requiring higher bulk oxygen content, in situ passivation enables faster processing and control of oxygen, while ex situ passivation achieves superior oxide uniformity with lower oxygen incorporation. These findings highlight the trade-offs between passivation methods and provide a foundation for improving the safety and scalability of reactive metal powder production.

U-6Nb↗
DOE OSTI2026

Symmetry dilemmas in quantum computing for chemistry: A comprehensive analysis

Symmetry adaptation, universality, and gate efficiency are central but often competing requirements in quantum algorithms for electronic structure and many-body physics. For example, fully symmetry-adapted universal operator pools typically generate long and deep quantum circuits; gate-efficient universal operator pools generally break symmetries; and gate-efficient, fully symmetry-adapted operator pools may not be universal. In this work, we analyze such symmetry dilemmas both theoretically and numerically. On the theory side, we prove that the popular, gate-efficient operator pool consisting of singlet spin-adapted singles and perfect-pairing doubles is not universal when spatial symmetry is enforced. To demonstrate the strengths and weaknesses of the three types of pools, we perform numerical simulations using an adaptive algorithm paired with operator pools that are (i) fully symmetry-adapted and universal, (ii) fully symmetry-adapted and non-universal, and (iii) breaking a single symmetry and universal. Our numerical simulations encompass three physically relevant scenarios in which the target state is (i) the global ground state, (ii) the ground state crossed by a state differing in multiple symmetry properties, and (iii) the ground state crossed by a state differing in a single symmetry property. Our results show when symmetry-breaking but universal pools can be used safely, when enforcing at least one distinguishing symmetry suffices, and when a particular symmetry must be rigorously preserved to avoid variational collapse. Together, the formal and numerical analyses provide a practical guide for designing and benchmarking symmetry-adapted operator pools that balance universality, resource requirements, and robust state targeting in quantum simulations for chemistry.

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

Nonrelativistic nuclear reduction for tensor couplings in dark matter direct detection and μ → e conversion

The nonrelativistic effective field theory (NRET) is widely used in dark matter direct detection and charged-lepton flavor violation studies through μ → e conversion. However, existing literature has not fully considered tensor couplings. This study fills this gap by utilizing an innovative tensor decomposition method, extending NRET to incorporate previously overlooked tensor interactions. This development is expected to have a significant impact on ongoing experiments seeking physics beyond the Standard Model and on our understanding of the new-physics interactions. Notably, we identify additional operators in μ → e conversion that are absent in scalar and vector couplings. To support further research and experimental analyses, comprehensive tables featuring tensor matrix elements and their corresponding operators are provided. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2022

Computational Aspects of Single-Molecule Kinetics for Coupled Catalytic Cycles: A Spectral Analysis

Catalysis from single active sites is analyzed using methods developed from single molecule kinetics. Using a stochastic Markov state description, the observable properties of general catalytic networks of reactions are expressed using an eigenvalue decomposition of the transition matrix for the Markov process. By the use of a sensitivity analysis, the necessary eigenvalues and eigenvectors are related to the energies of controlling barriers and wells located along the reaction routes. A generalization of the energetic span theory allows the eigenvalues to be computed from several activation energies corresponding to distinct barrier-well pairings. The formalism is demonstrated accurately for model problems for a physically realistic mechanism for an alkene hydrogenation reaction on a single atom catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Power converter having a gate drive circuit and method of operating

A power converter apparatus comprises a set of switching elements communicatively coupled with a set of gate drive circuits. Each gate drive circuit is configured to provide a respective drive signal to a corresponding switching element, each switching element being switchably responsive to the respective drive signal. The apparatus includes a controller module configured to control an output state of the power converter, and selectively change one of a respective gate resistance and a respective gate current of a corresponding subset of the gate drive circuits based on the output state of the power converter.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Efficient calculation of carrier scattering rates from first principles

Abstract The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 23 semiconductors, including the large 48 atom CH 3 NH 3 PbI 3 hybrid perovskite, and comparing the results against experimental measurements and more detailed scattering simulations. The Spearman rank coefficient of mobility against experiment ( r s = 0.93) improves significantly on results obtained using a constant relaxation time approximation ( r s = 0.52). We find our approach offers similar accuracy to state-of-the art methods at approximately 1/500th the computational cost, thus enabling its use in high-throughput computational workflows for the accurate screening of carrier mobilities, lifetimes, and thermoelectric power.

97 MATHEMATICS AND COMPUTING↗