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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dynamic Nuclear Polarization of Metal-Doped Oxide Glasses: A Test of the Generality of Paramagnetic Metal Polarizing Agents

Nuclear magnetic resonance (NMR) spectroscopy can provide unique, atomic-level insights into the structure and dynamics of materials, but its applications are impeded by the intrinsically low sensitivity. Dynamic nuclear polarization (DNP) is poised to overcome this limitation, and indeed has revolutionized the study of surfaces; however, the current approaches are ill-suited for bulk solids. One potential pathway toward the hyperpolarization of bulk solids by DNP is through the inclusion of paramagnetic metal ions that can serve as polarizing agents. Here, we compared the relative performance of two such dopants, Mn 2+ and Gd 3+ , in three series of oxide glasses having chemical environments representative of those found in other crystalline and amorphous solids. In our studies, Gd 3+ outperformed Mn 2+ , consistently providing more than one order of magnitude greater time savings. We attributed this difference mainly to the lack of hyperfine interaction to 55 Mn.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dynamic Characterization and Performance Evaluation of a 10-kw Power Take-Off with Mechanical Motion Rectifier for Wave Energy Conversion

The power take-off (PTO) is a key component for wave energy converters (WECs). The dynamic properties of the PTO influence the response of the WEC and should be considered when designing the WEC and not oversimplified. In addition, the efficiency as well as the reliability can play an important role on whether the PTO can be suitable for real-world applications. In this paper, a novel compact PTO rated at 10 kW is designed and prototyped, and a comprehensive nonlinear dynamic model is established for the PTO. Through bench testing, the unknown parameters of the dynamic model are characterized and determined. Further verification shows that the model can predict the dynamic performance of the PTO well. In addition, the test results show that the mechanical motion rectifier PTO can achieve good energy transfer efficiency, especially for low-load and low-speed conditions.

bench test↗
DOE OSTI2022

Dynamic calibration of differential equations using machine learning, with application to turbulence models

We present a methodology for calibration of parametric ordinary and partial differential equation models, using off-the-shelf software for back-propagation in Neural Networks (NN). As a prototypical example, we consider calibration of a Reynolds-averaged Navier-Stokes (RANS) turbulence closure model, against ground truth data from direct numerical simulations (DNS) of two different turbulent flows. Numerical time integration is represented as a custom NN, where only the RANS model parameters are trainable. A loss function is defined to quantify the mismatch between the NN prediction and the ground truth over a predefined, finite time integration window. This loss function is then minimized using a gradient descent method utilizing the back-propagation algorithm. Furthermore, this dynamic approach to training is to be contrasted with a static approach, wherein a least square regression estimate for parameters is obtained in the limit of an infinitesimal time integration window. In a first test of static and dynamic approaches against ground truth data generated by the model, the former proves to be significantly faster and more accurate than the latter at recovering the parameters. When both calibration approaches are tested against DNS data, for which it is known that the model cannot achieve a perfect fit, the static approach yields a good prediction only for short times, while the dynamic approach results in physical and stable predictions over the entire integration window. After optimization of the dynamic approach for time step, spatial resolution, stability, and physics-based constraints, we obtain a 50% improvement of outcomes over those obtained from the existing, manually calibrated set of parameters, demonstrating the merits of this systematic and automated procedure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Time reversal symmetry breaking and odd viscosity in active fluids: Green–Kubo and NEMD results

Active fluids, which are driven at the microscale by non-conservative forces, are known to exhibit novel transport phenomena due to the breaking of time reversal symmetry. Recently, Epstein and Mandadapu [arXiv:1907.10041 (2019)] obtained Green-Kubo relations for the full set of viscous coefficients governing isotropic chiral active fluids, including the so-called odd viscosity, invoking Onsager's regression hypothesis for the decay of fluctuations in active non-equilibrium steady states. In this Communication, we test these Green-Kubo relations using molecular dynamics simulations of a canonical model system consisting of actively torqued dumbbells. We find the resulting odd and shear viscosity values from the Green-Kubo relations to be in good agreement with values measured independently through non-equilibrium molecular dynamics flow simulations. This provides a test of the Green-Kubo relations and lends support to the application of the Onsager regression hypothesis in relation to viscous behaviors of active matter systems.

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

COMPUTATION FLUID DYNAMICS ANALYSIS FOR GENERIC SMALL MODULAR REACTOR CONTAINMENT SEPARATE EFFECTS TEST

It is desirable for fourth-generation Small Modular Reactors to be passively cooled in standard and accident operations. Passive Containment Cooling Systems can reject heat from the containment structure, without using pumps or blowers. The targeted design containment structure is a large, domed, stainless steel, cylindrical vessel. In a postulated Design Basis Accident, steam will flash inside containment. Steam condensation occurs on the inner containment wall and transfers heat through the steel containment into a large body of water known as the annular reservoir (AR) surrounding the vessel serving as the ultimate heat sink. Natural circulation drives the flow in the AR and heat will be released to the environment by evaporation of water. Unique containment geometry requires a separate effects test (SET) facility for the verification and validation of the computer code and evaluation model development and assessment for reactor licensing efforts. In this study, STAR-CCM+, a computational fluid dynamics (CFD) code was used to inform the decision-making process on the design of the SET. The CFD simulation modeled, a two-phase turbulent flow with fluid film development and heat transfer for different containment geometries. The Reactor Excursion and Leak Analysis Program will also be used in a code-to-code verification against the CFD results.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2026

The Future Polarized Target Program at Jefferson Lab

Polarized targets have played a crucial role in Jefferson Lab's exploration of nuclear structure over the past four decades. The three original experimental halls have seen 19 separate installations of polarized solid or gas targets for use in the particle physics scattering experiments, and this trend will continue in the next decade. Five polarized target systems are in preparation for use at JLab in the coming years. Hall B will see the use of two solid polarized targets, one longitudinally polarized to the beam, the other transversely, as well as a novel 3He gas polarized target. In Hall C, new experiments will augment the tensor polarization in dynamically polarized solids. Plans are under development to bring a polarized solid target to Jefferson Lab's photon beam hall, Hall D, for the first time. To support these efforts, the JLab polarized target group is building a test laboratory to develop dynamic nuclear polarization techniques, as well as an apparatus to irradiate target material using electrons from JLab's injector test facility. In this talk, we will explore the development progress and plans for each of these efforts.

Maxwell, James [Thomas Jefferson National Accelera↗
DOE OSTI2022

Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation

Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. The single vibrational degree of freedom, as well as the strong nonadiabatic coupling that arises from the excited electronic states taking on considerable ionic character, provides a realistic chemical system to test the accuracy of quasi-classical methods to model population dynamics where the results are directly comparable against quantum mechanical benchmarks. Here, using a simulated pump–probe type experiment, this work presents computational predictions of population transfer through the avoided crossings of NaH via symmetric quasi-classical Meyer–Miller (SQC/MM), Ehrenfest, and exact quantum dynamics on realistic, ab initio potential energy surfaces. The main driving force for population transfer arises from the ground vibrational level of the D 1 Σ + adiabatic state that is embedded in the manifold of near-dissociation C 1 Σ + vibrational states. When coupled through a sharply localized first-order derivative coupling most of the population transfers between t = 15 and t = 30 fs depending on the initially excited vibronic wavepacket. While quantum mechanical effects are expected due to the reduced mass of NaH, predictions of the population dynamics from both the SQC/MM and Ehrenfest models perform remarkably well against the quantum dynamics benchmark. Additionally, an analysis of the vibronic structure in the nonadiabatically coupled regime is presented using a variational eigensolver methodology.

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

Advancing Dynamic Modeling of Grid-Connected PV Inverter Using Bi-LSTM-Based AI Model

Power electronic converters (PECs) are widely used in modern power systems to facilitate the interconnection between various AC or DC sources and loads. Because of the extensive integration, the power system has grown into a more dynamic system in which the dynamics of the PECs must be adequately modeled. The paper presents a new bidirectional long short-term memory (Bi-LSTM) method for evaluating grid-connected inverter-based resources (IBR) dynamics. The method is tested using real hardware data from a grid -connected commercial inverter in laboratory experiments. Results show the Bi-LSTM model accurately reproduces the detailed IBR model's dynamics, even when the internal structure is unknown and parameters are unknown, preventing the disclosure of the manufacturer's confidential data.

Subedi, Sunil [ORNL] (ORCID:000000034069090X)↗
DOE OSTI2021

Validating pyORBIT for Modeling Beam Dynamics in the IOTA Ring

The Integrable Optics Test Accelerator (IOTA) ring is a new Fermilab facility dedicated to beam physics experiments, currently operating with 150 MeV electrons. Space charge effects are expected to be significant when it operates with 2.5 MeV protons. In this contribution, we present results of a suite of validation tests of PyORBIT, a PICstyle space charge code. Single particle dynamics of quasiintegrable optics using an octupole string in IOTA is compared with MADX, and shown to be in good agreement. Requirements for the convergence of space charge computations are systematically established and when possible, tests involving space charge are compared with theoretical predictions.

Li, Runze↗
DOE OSTI2021

A data-driven peridynamic continuum model for upscaling molecular dynamics

Nonlocal models, including peridynamics, often use integral operators that embed lengthscales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials’ behavior, we propose a learning framework to extract, from MD data, an optimal Linear Peridynamic Solid (LPS) model as a surrogate for MD displacements. To maximize the accuracy of the learnt model we allow the peridynamic influence function to be partially negative, while preserving the well-posedness of the resulting model. To achieve this, we provide sufficient well-posedness conditions for discretized LPS models with sign-changing influence functions and develop a constrained optimization algorithm that minimizes the equation residual while enforcing such solvability conditions. This framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. We illustrate the efficacy of the proposed approach with several numerical tests for single layer graphene. Our two-dimensional tests show the robustness of the proposed algorithm on validation data sets that include thermal noise, different domain shapes and external loadings, and discretizations substantially different from the ones used for training.

homogenization↗
DOE OSTI2020

A Model-Free Voltage Control Approach to Mitigate Motor Stalling and FIDVR for Smart Grids

Electric power networks are large and highly nonlinear dynamical systems that present unique challenges to control design. Though there is a large number of dynamic models for power system stability and control, many models are only useful with right assumptions and wrong for other tasks. Moreover, the dynamic behavior of the grid is increasingly complex under the banner of smart grids. These lead to the difficulty of developing appropriate dynamic modeling, and thus an efficient control strategy. To avoid such modeling challenges, here we present a novel dynamic voltage control strategy based on a model-free control (MFC) approach, requiring no modeling procedure. In particular, it focuses on fault-induced delayed voltage recovery (FIDVR) events, which require complex and accurate dynamic load models to replicate such events. This work utilizes MFC as an online controller to achieve the desired voltage stability under the FIDVR event. The proposed MFC strategy allows simple implementation and low computational cost for efficient mitigation of FIDVR. For benchmarking, a reasonably accurate dynamic performance model is explored. Simulation results with the IEEE 57 bus test network demonstrate the enhanced dynamic voltage profile for load buses having induction motors with the support of reactive power resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Dynamic Mooring Field Experiment and Design of a Wave Energy Converter Platform Test System

Abstract This study evaluated a multi-catenary spread mooring system design of a mobile ocean test berth for wave energy converters (WECs), the Ocean Sentinel (OS) instrumentation buoy, through dynamic simulation, numerical analysis, and comparison with measured field motion data of the OS off the OR coast. First, the accuracy of the numerical employed model based on a fully-coupled method of the OS and its mooring lines was validated by comparing predicted mooring tensions to the field measurements. Then, the anchor movability, fatigue damage, and extreme mooring tension of the OS mooring system were analyzed to assess survivability. Field test results show that the numerical model provided accurate predictions of mooring tensions even under environmental conditions of strong wind, current, and waves. Factors affecting the accuracy are discussed. One mooring anchor was shown to have moved significantly during the ocean field test. Mooring fatigue damage was calculated for different levels of sea states. Design strengths of the mooring lines were calculated and analyzed.

Engineering↗
DOE OSTI2020

Sterilization of N95 Respirators via Gamma Radiation: Comparison of Post-sterilization Efficacy

This study evaluated gamma irradiation for sterilization and reuse of two models of N95 respirators after gamma radiation sterilization as a method to increase availability of N95 respirators during a shortage. The Sandia National Laboratories Gamma Irradiation Facility was used to irradiate two different models of N95 filtering facepiece respirators at doses ranging from 0 kGy(tissue) to 50 kGy(tissue). The following tests were used to determine the efficacy of the respirator after irradiation sterilization: Ambient Aerosol Condensation Nuclei Counter Quantitative Fit Test, tensile test, strain cycling, oscillatory dynamic mechanical analysis, microscopic image analysis of fiber layers, and electrostatic field measurements. Both of the respirator models exhibited statistically significant changes after gamma irradiation as shown by the Quantitative Fit Test, electrostatic testing and the aerosol testing. The change in electrostatic capability of the filter reduced the efficiency of challenging particles near the 200 nm size by approximately 40-50%. Both tested respirators showed statistically significant changes associated with gamma sterilization. However, our results indicate that choices in materials and manufacturing methods to achieve N95 filtration lead to different magnitudes of damage when exposed to gamma radiation at sterilization relevant doses. This damage results in lower filtration performance. While our sample size (2 different types of respirators) was small, we did observe a change in electrostatic properties on a filter layer that coincided with the failure on the Quantitative Fit Test.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Sterilization of N95 Respirators via Gamma Radiation: Comparison of Post-sterilization Efficacy

This study evaluated gamma irradiation for sterilization and reuse of two models of N95 respirators after gamma radiation sterilization as a method to increase availability of N95 respirators during a shortage. The Sandia National Laboratories Gamma Irradiation Facility was used to irradiate two different models of N95 filtering facepiece respirators at doses ranging from 0 kGy(tissue) to 50 kGy(tissue). The following tests were used to determine the efficacy of the respirator after irradiation sterilization: Ambient Aerosol Condensation Nuclei Counter Quantitative Fit Test, tensile test, strain cycling, oscillatory dynamic mechanical analysis, microscopic image analysis of fiber layers, and electrostatic field measurements. Both of the respirator models exhibited statistically significant changes after gamma irradiation as shown by the Quantitative Fit Test, electrostatic testing and the aerosol testing. The change in electrostatic charge of the filter was correlated with a reduction in capturing particles near the 200 nm size by approximately 40-50%. Both tested respirators showed statistically significant changes associated with gamma sterilization. However, our results indicate that choices in materials and manufacturing methods to achieve N95 filtration lead to different magnitudes of damage when exposed to gamma radiation at sterilization relevant doses. This damage results in lower filtration performance. While our sample size (2 different types of respirators) was small, we did observe a change in electrostatic properties on a filter layer that coincided with the failure on the Quantitative Fit Test and reduction in aerosol filtering efficiency. Key Words: N95 respirators, respirators, airborne transmission, pandemic prevention, COVID-19, gamma sterilization

COVID-19↗
DOE OSTI2022

Dynamic aspects of graphene deformation and fracture from approximate density functional theory

Graphene is one of the most intriguing two-dimensional carbon materials. Its mechanical strength and failure are key concerns for materials engineering and applications. Despite the success of fracture mechanics, the mechanism of how pristine materials fail remains an elusive problem. While many theoretical studies based on molecular dynamics using empirical forcefields have tried to address this question, atomic-scale mechanics are not clearly understood. Especially, a widely employed bond-breaking approach based on the critical bond length has not been rigorously tested. Here, utilizing molecular dynamics simulations with density functional based tight binding, we investigate how the failure of the pristine material initiates. The Wiberg bond order (W BO ) to estimate the change of chemical bonds shows a transition from sp 2 (W BO ~ 1.33) to sp 3 (WBO < 1.0) during the deformation. However, it reveals that a single threshold value for either the WBO or bond length is insufficient to decide failure of pristine material without free edges or defects. Instead, collective behaviors of the local atomic group govern the fracture initiation of pristine graphene. Overall, our study provides dynamic mechanical responses based on quantum mechanics, which have not been captured by empirical forcefields, opening opportunities to design properties by precisely coupling the mechanics and quantum mechanics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Validation of numerical models for seismic fluid-structure-interaction analysis of nuclear, safety-related equipment

Seismic design, qualification, and risk assessment of nuclear safety-related vessels filled with liquid will have to consider the interaction between the vessel (tank), the contained liquid, and submerged components, if any. Seismic fluid-structure-interaction (FSI) analysis of nuclear vessels will rely on numerical models, which are required to be verified and validated. This study validates previously-verified numerical models using test data generated from earthquake-simulator experiments involving a cylindrical tank. Two solvers in LS-DYNA for FSI simulations are used for the numerical analysis: Arbitrary-Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD). Numerical and test results are compared for responses critical to seismic design of advanced reactor vessels: hydrodynamic pressures on the tank wall, reactions at the support, and wave heights of the contained liquid. Analysis is performed for one-, two-, and three-directional seismic inputs with a range of intensity, and rocking motions. The accuracy of the numerical results and different methods for outputting wave heights are discussed. Recommendations for validation of seismic FSI numerical models of advanced reactors are provided. As a result, the validation exercise presented in this study is broadly applicable to cylindrical tanks, regardless of industry sector.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Many-Electron System on Helium and Color Center Spectroscopy

Electrons on the helium surface display sharp resonant absorption lines related to the transitions between the subbands of quantized motion transverse to the surface. A magnetic field parallel to the surface strongly affects the absorption spectrum.We show that the effect results from admixing the intersubband transitions to the in-plane quantum dynamics of the strongly correlated electron liquid or a Wigner crystal. This is similar to the admixing of electron transitions in color centers to phonons. Furthermore, the spectrum permits a direct characterization of the many-electron dynamics and also enables testing the theory of color centers in a system with controllable coupling.

36 MATERIALS SCIENCE↗