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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Systems and methods for preparing butenes

Systems for preparing butenes are provided. The systems can include a reactor inlet coupled to both a reactor and at least one reactant reservoir; at least one of the reactant reservoirs containing one or both of an aldehyde and/or ethanol; a catalyst within the reactor, the catalyst comprising a metal component and an acidic support material; and a reactor outlet operationally configured to convey a butene-rich reaction product to a product reservoir. Methods for preparing butenes are also provided. The methods can include exposing one or both of ethanol and/or an aldehyde to a catalyst comprising a metal component and an acidic support to form a butene-rich product that comprises one or both of 1-butene and/or 2-butene.

Dagle, Vanessa↗
DOE OSTI2024

High- and Mid-Fidelity Modeling Comparison for a Floating Marine Turbine System: Preprint

There is a lack of suitable numerical tools, particularly open-source tools, that can be used for designing and optimizing marine turbine systems. The National Renewable Energy Laboratory (NREL) has added features to their widely used mid-fidelity wind turbine modeling code, OpenFAST, to enable modeling of axial flow marine turbines. This necessitated the addition of several physical effects relevant to marine turbines that can be neglected for wind turbines. These include buoyant loads, added mass and inertia loads, wave-current superposition, and changes to the coordinate systems. This updated version of OpenFAST allows for the modeling of both fixed and floating marine turbine systems at a speed comparable to real time. While efficient for long simulations, large sets of load cases, and design studies, mid-fidelity codes cannot capture all of the potentially important physical phenomenon impacting marine turbine systems. High-fidelity computational fluid dynamics (CFD) simulations can capture more flow effects with fewer assumptions and provide detailed body pressure mapping and flow-field information. It is important to compare predictions between mid-fidelity and high-fidelity codes, both to verify the models and to understand the limitations. A floating marine turbine system designed by NREL was modeled both with OpenFAST and with the commercial CFD code, STARCCM+. The CFD model used a 3-D unsteady Reynolds-averaged Navier-Stokes solver for a volume-of-fluid numerical wave and current tank. The blade-resolved simulations used the sliding-interface technique for the spinning rotor and an overset grid to accommodate the rigid-body motion of the floating system. The mooring system was modelled with a custom coupling of the CFD solver with the open-source code, MoorDyn. This improves upon the existing quasi-static catenary solver in STARCCM+, which lacks seabed contact or line-to-line connections. Spatial and temporal convergence studies were conducted. The simulation results for a combined current and wave condition are compared between OpenFAST and CFD, highlighting the capabilities of the mid-fidelity code and identifying the areas where a high-fidelity approach is needed.

CFD↗
DOE OSTI2024

Verification and Validation Activities of Molten Salt Reactors Multiphysics Coupling Schemes at Idaho National Laboratory

This paper presents the latest verification and validation activities in molten salt reactor modeling and simulation performed at Idaho National Laboratory. Multiphysics solutions are obtained by coupling the neutronics code Griffin, the thermal hydraulics code Pronghorn, and the system analysis code SAM, under the MOOSE framework. We present various multiphysics coupling schemes with these codes for molten salt reactor problems and provide verification and validation results. First, we present verification test results of the Griffin-Pronghorn coupled scheme for the CNRS benchmark. Then validation test results are presented for the Griffin-SAM coupled scheme for the pump startup and coast down transients of the Molten Salt Reactor Experiment. Finally, the Griffin-Pronghorn-SAM coupled scheme is demonstrated for the Molten Salt Reactor Experiment reactivity insertion transient using a domain-overlapping coupling algorithm between Pronghorn and SAM. The results of these various coupling schemes demonstrate the ability to capture the effect of fuel flow and the various feedback mechanisms important to MSRs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Finite-size effects in periodic coupled cluster calculations

Here, we provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Given exact Hartree-Fock orbitals and their corresponding orbital energies, we demonstrate that the correlation energy obtained from the approximate CCD method, after a finite number of fixed-point iterations over the amplitude equation, exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Here $N_k$ is the number of discretization points in the Brillouin zone and characterizes the system size. Under additional assumptions ensuring the convergence of the fixed-point iterations, we demonstrate that the CCD correlation energy also exhibits a finite-size error scaling as $\mathcal{O}(N^{-\frac{1}{3}}_k)$. Our analysis shows that the dominant error lies in the coupled cluster amplitude calculation, and the convergence of the finite-size error in energy calculation can be boosted to $\mathcal{O}(N^{-1}_k)$ with accurate amplitudes. This also provides the first proof of the scaling of the finite-size error in the third order Møller-Plesset perturbation theory (MP3) for periodic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Dynamically robust coordinated set point tracking of distributed DERs at point of common coupling

Low-inertia operation of small-scale power systems, such as a microgrid or a portion of a long feeder, requires careful coordination of the controller performance of the constituting devices. This challenge is exacerbated in microgrids serving the functionalities of a conventional synchronous-based generation unit while comprised of smaller DERs operating mainly interfaced through power electronics converters. This paper builds on the idea of set point modulation and proposes a two-level control strategy that aims to achieve superior performance at the point of common coupling (PCC) of microgrids by combining a local control level with a distributed and coordinated level. Several case studies on both AC and DC systems, the CIGRE low-voltage benchmark system as the AC system and a test DC microgrid, validate the performance of the proposed approach. The real-world applicability of the approach is established via a high-fidelity power hardware-in-the-loop (PHIL) experimental setup and an application case study on grid frequency regulation. The proposed approach enables a microgrid to participate in ancillary service provisions where speed and quality of regulation are critical.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Giant Nonreciprocity and Gyration through Modulation-Induced Hatano-Nelson Coupling in Integrated Photonics

Asymmetric energy exchange interactions, also known as Hatano-Nelson type couplings, enable the study of non-Hermitian physics and associated phenomena like the non-Hermitian skin effect and exceptional points (EPs). Since these interactions are by definition nonreciprocal, there have been very few options for implementations in integrated photonics. Here, in this work, we show that asymmetric couplings are readily achievable in integrated photonic systems through time-domain dynamic modulation. We experimentally study this concept using a two-resonator photonic molecule produced in a lithium niobate on insulator platform that is electro-optically modulated by rf stimuli. We demonstrate the dynamic tuning of the Hatano-Nelson coupling between the resonators, surpassing the asymmetry that has been achieved in previous work, to reach an EP for the first time. We are additionally able to flip the relative sign of the couplings for opposite directions by going past the EP. Using this capability, we show that the through-chain transport can be configured to exhibit both giant (~60 dB) optical contrast as well as photonic gyration or nonreciprocal π phase contrast.

42 ENGINEERING↗
DOE OSTI2023

Unraveling complex causal processes that affect sustainability requires more integration between empirical and modeling approaches

Scientists seek to understand the causal processes that generate sustainability problems and determine effective solutions. Yet, causal inquiry in nature–society systems is hampered by conceptual and methodological challenges that arise from nature–society interdependencies and the complex dynamics they create. Here, we demonstrate how sustainability scientists can address these challenges and make more robust causal claims through better integration between empirical analyses and process- or agent-based modeling. To illustrate how these different epistemological traditions can be integrated, we present four studies of air pollution regulation, natural resource management, and the spread of COVID-19. The studies show how integration can improve empirical estimates of causal effects, inform future research designs and data collection, enhance understanding of the complex dynamics that underlie observed temporal patterns, and elucidate causal mechanisms and the contexts in which they operate. These advances in causal understanding can help sustainability scientists develop better theories of phenomena where social and ecological processes are dynamically intertwined and prior causal knowledge and data are limited. The improved causal understanding also enhances governance by helping scientists and practitioners choose among potential interventions, decide when and how the timing of an intervention matters, and anticipate unexpected outcomes. Methodological integration, however, requires skills and efforts of all involved to learn how members of the respective other tradition think and analyze nature–society systems.

42 ENGINEERING↗
DOE OSTI2024

Coupled Thermo-Hydro-Mechanical Processes in Fractured Rocks: Some Past Scientific Highlights and Future Research Directions

Abstract Coupled thermo-hydro-mechanical (THM) processes in fractured rocks have been a topic of intense scientific research for more than 30 years. The present paper takes a look into the past and highlights some scientific advances which are of an unusual “out-of-the-box” nature, and then looks forward and discusses possible directions of future research in this interesting field of study. Concerning future research directions, we see a trend from a focus on coupled THM processes in single fractures or a few interacting fractures, to the study of coupled THM behavior in complex fracture network systems where the fractures act collectively giving rise to local stress concentration points and points of large pressure gradients. Three examples of future research directions are presented. First is an effort towards identifying characterizing parameters of a fracture network that play a direct controlling role in major coupled THM phenomena (such as induced seismicity and flow channeling), rather than parameters of stochastic distributions of fractures in the network. The second example of research direction is accounting for the heterogeneity and hierarchy of fractures in a fault or fracture zone which has been associated with major THM events in a number of geo-energy projects. The third example is at the opposite end of the first; here it is recognized that in some cases, the coupled THM processes in fractured rocks may be controlled dominantly by only a few key bridges. Identification, characterization, and evaluation of these key bridges should be one of the important research directions in the coming days.

58 GEOSCIENCES↗
DOE OSTI2023

Preparation for quantum simulation of the ( 1 + 1 ) -dimensional O(3) nonlinear σ model using cold atoms

The 1+1D O(3) non-linear σ-model is a model system for future quantum lattice simulations of other asymptotically-free theories, such as non-Abelian gauge theories. We find that utilizing dimensional reduction can make efficient use of two-dimensional layouts presently available on cold atom quantum simulators. A new definition of the renormalized coupling is introduced, which is applicable to systems with open boundary conditions and can be measured using analog quantum simulators. Monte Carlo and tensor network calculations are performed to determine the quantum resources required to reproduce perturbative short-distance observables. In particular, we show that a rectangular array of 48 Rydberg atoms with existing quantum hardware capabilities should be able to adiabatically prepare low-energy states of the perturbatively-matched theory. Furthermore, these states can then be used to simulate non-perturbative observables in the continuum limit that lie beyond the reach of classical computers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Neural-Network Inverse Design of SRF Cavities and Transmons for Bosonic Quantum Computation

Three-dimensional superconducting radio-frequency (SRF) cavities provide exceptionally long-lived electromagnetic modes and, when coupled to nonlinear elements such as transmon qubits, become promising architectures for bosonic quantum information processing. The inverse design of such systems, i.e., recovering device geometries that produce specified electromagnetic and coupling targets, is generally a one-to-many problem. The qubit-cavity coupling strength depends sensitively on both the transmon geometry and its position within the cavity's electromagnetic field. As these systems scale up and their design parameter spaces grow, the cost of conventional iterative simulation becomes prohibitive. We present two deep neural network (DNN) approaches that address this inverse-design problem at complementary levels of the design stack. The first proposes SRF cavity geometries that produce target cavity observables. The second proposes transmon qubit designs that produce target qubit-cavity parameters - the coupling rate, qubit frequency, and anharmonicity $(g, ν_q, α)$. The recovered candidate designs match the targets to within ~5% (cavity) and ~2% (transmon), confirmed by end-to-end re-simulation. Both approaches map desired device behavior directly to candidate designs, a fast alternative to the iterative simulation studies usually required.

Yaker, Joseph [Fermilab; Northwestern U.]↗
DOE OSTI2021

Coupled Climate Responses to Recent Australian Wildfire and COVID-19 Emissions Anomalies Estimated in CESM2

In this work, multiple 50-member ensemble simulations with the Community Earth System Model version 2 are performed to estimate the coupled climate responses to the 2019–2020 Australian wildfires and COVID-19 pandemic policies. The climate response to the pandemic is found to be weak generally, with global-mean net top-of-atmosphere radiative anomalies of +0.23 ± 0.14 W m –2 driving a gradual global warming of 0.05 ± 0.04 K by the end of 2022. While regional anomalies are detectable in aerosol burdens and clear-sky radiation, few significant anomalies exist in other fields due to internal variability. In contrast, the simulated response to Australian wildfires is a strong and rapid cooling, peaking globally at –0.95 ± 0.15 W m –2 in late 2019 with a global cooling of 0.06 ± 0.04 K by mid-2020. Transport of fire aerosols throughout the Southern Hemisphere increases albedo and drives a strong interhemispheric radiative contrast, with simulated responses that are consistent generally with those to a Southern Hemisphere volcanic eruption.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A simulation‐based integrated virtual testbed for dynamic optimization in smart manufacturing systems

Abstract In a manufacturing system, production control‐related decision‐making activities occur at different levels. At the process level, one of the main control activities is to tune the parameters of individual manufacturing equipment. At the system level, the main activity is to coordinate production resources and to route parts to appropriate workstations based on their processing requirement, priority indices, and control policy. At the factory level, the goal is to plan and schedule the processing of parts at different operations for the entire system in order to optimize certain objectives. Note that the results of such activities at different levels are closely coupled and affect the overall performance of the manufacturing system as a whole. Therefore, it is important to systematically integrate these control and optimization activities into one unified platform to ensure the goal of each individual activity is aligned with the overall performance of the system. In this paper, we develop a simulation‐based virtual testbed that implements dynamic optimization, automatic information exchange, and decision‐making from the process‐level, system‐level, and factory‐level of a manufacturing system into an integrated computation environment. This is demonstrated by connecting a Python‐based numerical computation program, discrete‐event simulation software (Simul8), and an optimization solver (CPLEX) via a third‐party master program. The application of this simulation‐based virtual testbed is illustrated by a case study in a machining shop.

Sun, Yuting↗
DOE OSTI2020

Microscopic study of the coupled-wire construction and plausible realization in spin-dependent optical lattices

Coupled-wire constructions offer particularly simple and powerful models to capture the essence of strongly correlated topological phases of matter. They often rely on effective theories valid in the low-energy and strong-coupling limits, which impose severe constraints on the physical systems where they could be realized. In this work, we investigate the microscopic relevance of a class of coupled-wire models and their possible experimental realization in cold-atom experiments. We connect with earlier results and prove the emergence of fractional quantum Hall states in the limit of strong interwire tunneling. Contrary to previous studies relying on renormalization group arguments, our microscopic approach exposes the connection between coupled-wire constructions and model wave functions in continuum Landau levels. Then, we use exact-diagonalization methods to investigate the appearance of these fractional quantum Hall states in more realistic settings. We examine the parameter regimes where these strongly correlated phases arise, and provide a way to detect their appearance in cold-atom experiments through standard time-of-flight measurements. Motivated by this experimental probe, we finally propose a realization of our model with cold atoms in spin-dependent optical lattices. Our estimates show that the previous fractional quantum Hall phases lie within experimentally accessible parameter regimes, giving a viable route toward their experimental study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Photonic analog of Mollow triplet with on-chip photon-pair generation in dressed modes

Making analogy with atomic physics is a powerful tool for photonic technology, witnessed by the recent development in topological photonics and non-Hermitian photonics based on parity–time symmetry. The Mollow triplet is a prominent atomic effect with both fundamental and technological importance. Here we demonstrate the analog of the Mollow triplet with quantum photonic systems. Photonic entanglement is generated with spontaneous nonlinear processes in dressed photonic modes, which are introduced through coherent multimode coupling. We further demonstrate the possibility of the photonic system to realize different configurations of dressed states, leading to modification of the Mollow triplet. Our work would enable the investigation of complex atomic processes and the realization of unique quantum functionalities based on photonic systems.

Cui, Chaohan↗
DOE OSTI2021

Direct Imaging of Resonant Phonon-Magnon Coupling

Detection of phonons is critical for research on the interconversion between resonantly coupled magnons and phonons. Here we report the direct visualization of the resonant coupling of magnons and phonons by microfocused Brillouin light scattering on the Ni/Li Nb O 3 hybrid heterostructure. The static patterns of surface acoustic wave phonons, originating from the interference between the incident wave ψ 0 (A 0 , k, φ 0 ) and reflected wave ψ 1 (A 1 , - k, φ 1 ), can be modulated by magnetic field due to the magnon-phonon coupling. By analyzing the information of phonons obtained from Brillouin spectroscopy, the properties of the magnon system (Ni film), e.g., ferromagnetic resonance field and resonance linewidth, can be determined. The results provide spatially resolved information about phonon manipulation and detection in a coupled magnon-phonon system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Optimization-Based Dynamic Voltage Support of Microgrids Using Energy Storage Systems

A microgrid network is characterized by a high R/X ratio, making the voltage more sensitive to active power changes compared to bulk power systems, where the voltage is regulated primarily by reactive power. Due to its sensitivity, voltage control approaches for microgrids should also consider the active power input coupling, making it very different from conventional power systems. Additionally, as the energy costs associated with active and reactive powers are different and the operational conditions of microgrids connected to active distribution systems vary over time, the ideal controller to provide voltage support must be flexible enough to handle these technical and operational constraints. This paper proposes a model predictive control approach to provide dynamic voltage support using energy storage systems. This approach uses a simplified predictive model of the system to solve the model predictive control problem. By proper selection of model predictive control weighting parameters, the quality of service provided can be adjusted to achieve the desired performance. A simulation study in MATLAB/Simulink validates the proposed approach for the Cordova, Alaska microgrid. Results show that the performance of the voltage support can be adjusted depending on the choice of weight and constraints of the controller.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Power Flow Solution Methods for Combined Transmission and Distribution Systems

High distributed PV penetration makes the distribution systems more active and increases their impact on the upstream transmission grid. To facilitate the studies on this area, this paper proposes a power flow (PF) model and formulation of combined transmission and distribution (T&D) power systems. The formulation is based on the physical coupling of transmission and distribution grids. The unbalanced nature of distribution feeders and voltage regulators are modeled so that the resulting PF balance equations in distribution systems are similar to those in the interconnected transmission system. The formulated nonlinear PF equations are solved using the proposed unified and sequential methods. Both methods are verified and compared with each other using several combined T&D power systems. A multi-period PF simulation is also included to demonstrate the capability of the proposed formulation and solution methods in capturing the influences of high distributed PV penetration on transmission level.

Nguyen, Quan H.↗
DOE OSTI2020

Constructing a Testing Application for GWMS

Many of Fermilab’s High Energy Physics experiments require High Throughput Computing to carry out simulations, data reconstruction, and data analysis. Glidein Workflow Management System (GWMS) is a tool that distributes High Throughput Computing. The purpose of GWMS is to provide convenient access to Grid resources and sites. GWMS is coupled to HTCondor. HTCondor is the workload management system that is used for scheduling and job control. Users submit jobs to a local HTCondor queue and GWMS will make sure the job will run on one of the many remote resources.

Neely-Brown, LeRayah↗