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At least 1,099 records · Page 61

Computational structural mechanics for engine structures

The computational structural mechanics (CSM) program at Lewis encompasses the formulation and solution of structural mechanics problems and the development of integrated software systems to computationally simulate the performance, durability, and life of engine structures. It is structured to supplement, complement, and, whenever possible, replace costly experimental efforts. Specific objectives are to investigate unique advantages of parallel and multiprocessing for reformulating and solving structural mechanics and formulating and solving multidisciplinary mechanics and to develop integrated structural system computational simulators for predicting structural performance, evaluating newly developed methods, and identifying and prioritizing improved or missing methods.

Chamis, Christos C.↗

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

In this work, we demonstrate how to identify and characterize the atomic structure of pristine and functionalized graphene materials from a combination of computational simulation of X-ray spectra, on the one hand, and computer-aided interpretation of experimental spectra, on the other. Despite the enormous scientific and industrial interest, the precise structure of these 2D materials remains under debate. As we show in this study, a wide range of model structures from pristine to heavily oxidized graphene can be studied and understood with the same approach. We move systematically from pristine to highly oxidized and defective computational models, and we compare the simulation results with experimental data. Comparison with experiments is valuable also the other way around; this method allows us to verify that the simulated models are close to the real samples, which in turn makes simulated structures amenable to several computational experiments. Our results provide ab initio semiquantitative information and a new platform for extended insight into the structure and chemical composition of graphene-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

General aviation crash safety program at Langley Research Center

The purpose of the crash safety program is to support development of the technology to define and demonstrate new structural concepts for improved crash safety and occupant survivability in general aviation aircraft. The program involves three basic areas of research: full-scale crash simulation testing, nonlinear structural analyses necessary to predict failure modes and collapse mechanisms of the vehicle, and evaluation of energy absorption concepts for specific component design. Both analytical and experimental methods are being used to develop expertise in these areas. Analyses include both simplified procedures for estimating energy absorption capabilities and more complex computer programs for analysis of general airframe response. Full-scale tests of typical structures as well as tests on structural components are being used to verify the analyses and to demonstrate improved design concepts.

Thomson, R. G.↗

Experimentally Validated Computational Modeling of Creep and Creep-Cracking for Nuclear Concrete Structures

In a Nuclear Power Plant, one of the most important components is the concrete nuclear reactor cavity, which serves both a structural and protective function as the biological radiation shield. Given that creep has been identified as a major knowledge gap in the assessment of nuclear structures (NUREG/CR-7153), this work helps to further the understanding of creep behavior of massive concrete containment structures for decades to enable safe and long-term operation of these facilities. This project has developed a robust, experimentally validated model to predict creep in nuclear concrete structures for up 60 years using short-term creep data thereby enabling a longer service life of critical facilities and early detection of structural failure. The work presented in this report is a pairing of computational and experimental methods. For the first time, the time temperature superposition (TTS) principle was successfully used to generate a uniaxial creep compliance master curve to predict mortar creep response for up to 22,500 days (nearly 60 years) at a reference temperature of 20°C. These data were used as input into finite element analysis (FEA) codes that use highly realistic random, 3D concrete microstructures from reconstructed coarse limestone aggregates. Finite element analysis performed provides the ability to quickly upscale mortar viscoelastic behavior to long-term concrete creep/relaxation data. A master creep compliance curve, constructed from the TTS principle, spanning 27 years, was used to validate two and a half decades of simulated concrete creep. Concurrently, three different simulated wall specimens were designed to mimic the behavior of post-tensioned concrete nuclear containment facility vessel walls over time as a result of concrete creep. The specimens were designed with different thicknesses, transverse and longitudinal reinforcement ratios, and level of post-tensioning stress. Each specimen contained various instrumentation to measure internal concrete temperature, concrete strain, and post-tensioning strain hourly for over 3 years. The concrete creep model developed in this project, based on the FEA concrete simulations, was applied to simulate the structural-scale experiments of prestressed concrete walls conducted in this project using the Grizzly code. These models can represent the effects of reinforcing and prestressing. Although there are some discrepancies with the experimental data, the model can predict the overall trends of the creep response in these experiments. One of these experimental models was also applied to an extended time to demonstrate how the findings from this study can be used to predict the behavior of actual structures of interest that have been in service for extended periods of time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Wall Modeled Large Eddy Simulations for NASA’s Jet Noise Consensus Database of Single-Flow, Round, Convergent Jets

A campaign of wall-modeled large-eddy simulations (WMLES) using structured curvilinear overlapping grids has been performed with the Launch Ascent and Vehicle Aerodynamics(LAVA) computational fluid dynamics (CFD) software to predict jet noise for single-stream axisymmetric round jets. The simulations address the new Prediction Uncertainty Reduction(PUR) technical challenge within the context of NASA’s Commercial Supersonic Technology(CST) project. The goal of PUR is to quantify and reduce uncertainties from scale-resolving simulations to assess noise characteristics of next generation quiet supersonic commercial jets during takeoff and landing conditions where the noise from the exhaust jet dominates. The focus of this effort is to generate a simulation database for single-stream axisymmetric round nozzles at several conditions both for static (no ambient co-flow), which is the focus of this article, and in-flight (flight stream co-flow) conditions, which are beyond the current scope. Nine different flow conditions ranging in jet exit Mach number from 0.38 to 1.0 with nozzle temperature ratios (NTR) from 0.84 to 2.7 have been conducted. Details of the structured overset grids, numerical discretization and wall-model are provided. Near-field comparisons to PIV data show great agreement for both velocity and normal stresses, however a systematic TKE overshoot at the nozzle exit is seen in the lip line shear-layer. A permeable Ffowcs Williams Hawkings (FWH) surface, enclosing the jet, is used to predict far-field noise from the simulated flow-field. Comparison of CFD predictions to microphone array measurements demonstrate excellent agreement within the resolved frequency range. A systematic under-prediction of far-aft observer angles larger than 150 degrees has been observed across all simulations. We achieved a cost reduction of an order of magnitude for these WMLES compared to an earlier study of this configuration due to algorithmic and software improvements. The accuracy of the results and short turnaround time demonstrate that WMLES within the LAVA framework is a cost-effective approach for jet noise predictions that could soon be incorporated into the design cycle of jet noise reduction technologies.

CST↗

Degradation and deforestation increase the sensitivity of the Amazon Forest to climate extremes

About 40% of the Brazilian Amazon has been deforested or suffered changes in forest structure through degradation (selective logging, fires, and fragmentation). The impact of forest degradation on the forest’s sensitivity to climate extremes has not been fully explored because of a lack of data and the complex interplay of forest structure and climate drivers. Here, we combined forest structure data from 545 airborne lidar transects (375 ha each) across the Brazilian Amazon with the Ecosystem Demography Model (ED2). We explore the forest’s functional response to near-present (1981–2019) climate extremes under observed forest structure from lidar ( Control ) and two forest structure change scenarios: (1) forest recovery by excluding all future deforestation and degradation ( Recovery ) and (2) expansion of selective logging and deforestation ( Degradation ). Using the Control simulation, we found a close and positive association between local forest aboveground biomass and the predicted gross primary productivity (GPP) and evapotranspiration (ET). Moreover, both GPP and ET respond negatively to extremes in vapor pressure deficit and downwelling shortwave irradiance in degraded forests in Eastern and Southern Amazon, indicating high sensitivity to droughts. Locally high-biomass forest patches showed little or no negative response of GPP and ET to extreme drought conditions whereas low-biomass forest patches in the same locations—typically degraded forest canopies—responded negatively to higher moisture stress. The results from the Recovery scenario showed similar results to simulations with observed structure; however, under the Degradation scenario, low-biomass forest patches became more abundant, resulting in more regions where GPP and ET are negatively impacted by hot drought conditions according to the ED2 model. Our results suggest that local forest structure is a critical determinant of an ecosystem’s response to climate variability, and that the loss of canopy trees in the Amazon through forest degradation could increase and expand forest vulnerability to droughts.

54 ENVIRONMENTAL SCIENCES↗

Space construction base control system

Several approaches for an attitude control system are studied and developed for a large space construction base that is structurally flexible. Digital simulations were obtained using the following techniques: (1) the multivariable Nyquist array method combined with closed loop pole allocation, (2) the linear quadratic regulator method. Equations for the three-axis simulation using the multilevel control method were generated and are presented. Several alternate control approaches are also described. A technique is demonstrated for obtaining the dynamic structural properties of a vehicle which is constructed of two or more submodules of known dynamic characteristics.

Kaczynski, R. F.↗

Tropical Cyclones in Global Storm-Resolving Models

Recent progress in computing and model development has initiated the era of global storm-resolving modeling, and with it the potential to transform weather and climate prediction. Within the general theme of vetting this new class of models, the present study evaluates nine global-storm resolving models in their ability to simulate tropical cyclones (TCs). Results indicate that, broadly speaking, the models produce realistic TCs and remove longstanding issues known from global models such as the deficiency in accurately simulating TC intensity. However, TCs are strongly affected by model formulation, and all models suffer from unique biases regarding the number of TCs, intensity, size, and structure. Some models simulated TCs better than others, but no single model was superior in every way. The overall results indicate that global storm-resolving models can open a new chapter in TC prediction, but they need to be improved to unleash their full potential.

Falko Judt↗

Approaches for Autonomous Peer to Peer Communication: For Resilient Community Microgrids

The final phase of the Islandable Communications task of the SECURE project consisted of integrating the islandable communications network into a microgrid simulation at NREL. Initially integration was planned for a microgrid implemented as a mix of simulation and physical hardware. As the project evolved, the microgrid became fully simulated. The simulation environment was structured to break out the communication paths that would pass over a communication network in a field demonstration. The Islandable Communication network was integrated into the simulation environment, allowing both a commercial cellular carrier and a Private LTE network to be evaluated. The microgrid simulation showed differences in performance and behavior when operating over the wireless networks (compared to operating over wired Ethernet in the lab). These differences point to further research opportunities to better understand how microgrid communication carried over real-world or impaired networks affects the microgrid system behavior.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential

A partial charge empirical potential for the Nb-O pair has been developed based on existing parameters of other pairs in a Teter potential to enable molecular dynamics simulations of both lithium niobate crystal and lithium niobosilicate glasses. The developed potential is capable of describing structural features of lithium niobosilicate glasses in a wide composition range, including niobium coordination number and bond length, density, bond angle distribution, polyhedral distribution and fraction of bridging oxygen. Furthermore, the results obtained using this new potential show good agreement with experimental data of density and structure from Raman spectroscopy of lithium niobosilicate glasses and X-ray absorption spectroscopy near Nb K-edge.

36 MATERIALS SCIENCE↗

Probabilistic evaluation of fuselage-type composite structures

A methodology is developed to computationally simulate the uncertain behavior of composite structures. Uncertain behavior is the consequence of the random variation (scatter) of the primitive (independent random) variables at the constituent, ply, laminate and structural levels. This methodology is implemented in the IPACS (Integrated Probabilistic Assessment of Composite Structures) computer code. A fuselage-type composite structure is analyzed to demonstrate the code's capability. The probability distribution functions of structural responses are computed. Sensitivity of a given structural response to each primitive variable is also determined from the analyses.

Shiao, Michael C.↗

Probabilistic evaluation of fuselage-type composite structures

A methodology is developed to computationally simulate the uncertain behavior of composite structures. The uncertain behavior includes buckling loads, natural frequencies, displacements, stress/strain etc., which are the consequences of the random variation (scatter) of the primitive (independent random) variables in the constituent, ply, laminate and structural levels. This methodology is implemented in the IPACS (Integrated Probabilistic Assessment of Composite Structures) computer code. A fuselage-type composite structure is analyzed to demonstrate the code's capability. The probability distribution functions of the buckling loads, natural frequency, displacement, strain and stress are computed. The sensitivity of each primitive (independent random) variable to a given structural response is also identified from the analyses.

Shiao, Michael C.↗

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗

An optimal control approach to the design of moving flight simulators

An abstract flight simulator design problem is formulated in the form of an optimal control problem, which is solved for the linear-quadratic-Gaussian special case using a mathematical model of the vestibular organs. The optimization criterion used is the mean-square difference between the physiological outputs of the vestibular organs of the pilot in the aircraft and the pilot in the simulator. The dynamical equations are linearized, and the output signal is modeled as a random process with rational power spectral density. The method described yields the optimal structure of the simulator's motion generator, or 'washout filter'. A two-degree-of-freedom flight simulator design, including single output simulations, is presented.

Sivan, R.↗

Improving Search Properties in Genetic Programming

With the advancing computer processing capabilities, practical computer applications are mostly limited by the amount of human programming required to accomplish a specific task. This necessary human participation creates many problems, such as dramatically increased cost. To alleviate the problem, computers must become more autonomous. In other words, computers must be capable to program/reprogram themselves to adapt to changing environments/tasks/demands/domains. Evolutionary computation offers potential means, but it must be advanced beyond its current practical limitations. Evolutionary algorithms model nature. They maintain a population of structures representing potential solutions to the problem at hand. These structures undergo a simulated evolution by means of mutation, crossover, and a Darwinian selective pressure. Genetic programming (GP) is the most promising example of an evolutionary algorithm. In GP, the structures that evolve are trees, which is a dramatic departure from previously used representations such as strings in genetic algorithms. The space of potential trees is defined by means of their elements: functions, which label internal nodes, and terminals, which label leaves. By attaching semantic interpretation to those elements, trees can be interpreted as computer programs (given an interpreter), evolved architectures, etc. JSC has begun exploring GP as a potential tool for its long-term project on evolving dextrous robotic capabilities. Last year we identified representation redundancies as the primary source of inefficiency in GP. Subsequently, we proposed a method to use problem constraints to reduce those redundancies, effectively reducing GP complexity. This method was implemented afterwards at the University of Missouri. This summer, we have evaluated the payoff from using problem constraints to reduce search complexity on two classes of problems: learning boolean functions and solving the forward kinematics problem. We have also developed and implemented methods to use additional problem heuristics to fine-tune the searchable space, and to use typing information to further reduce the search space. Additional improvements have been proposed, but they are yet to be explored and implemented.

Janikow, Cezary Z.↗

Structure of the quasi-parallel bow shock - Results of numerical simulations

A one-dimensional, nonperiodic hybrid code in which ion dynamics are treated exactly, while those of electrons are omitted by neglecting electron inertia and pressure, is employed in the simulation of quasi-parallel bow shock structures. It is found that for an Alfven Mach number smaller than 3, the magnetic field profile of the shock is laminar or quasi-laminar, and that the upstream waves are right-hand polarized whistlers. Downstream waves are absent or low in amplitudes. For Alfven Mach numbers greater than 3, the magnetic field profile of the shock is turbulent, and the upstream waves are again right-hand polarized whistlers. The transition from laminar-subcritical to turbulent-supercritical shock structures is shown to be due to the firehose instability which occurs at Alfven Mach numbers greater than about 3.

Kan, J. R.↗

Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn 2 (dobpdc)

The diffusion of gases confined in nanoporous materials underpins membrane and adsorption-based gas separations, yet relatively few measurements of diffusion coefficients in the promising class of materials, metal–organic frameworks (MOFs), have been reported to date. Recently we reported self-diffusion coefficients for 13 CO 2 in the MOF Zn 2 (dobpdc) (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) which has one-dimensional channels with a diameter of approximately 2 nm [Forse, A. C.; J. Am. Chem. Soc. 2018, 140, 1663-1673]. By analyzing the evolution of the residual 13 C chemical shift anisotropy line shape at different gradient strengths, we obtained self-diffusion coefficients both along (D ∥ ) and between (D ⊥ ) the one-dimensional MOF channels. The observation of nonzero D ⊥ was unexpected based on the single crystal X-ray diffraction structure and flexible lattice molecular dynamics simulations, and we proposed that structural defects may be responsible for self-diffusion between the MOF channels. In this paper we revisit this analysis and show that homogeneous line broadening must be taken into account to obtain accurate values for D ⊥ . In the presence of homogeneous line broadening, intensity at a particular NMR frequency represents signal from crystals with a range of orientations relative to the applied magnetic field and magnetic gradient field. To quantify these effects, we perform spectral simulations that take into account homogeneous broadening and allow improved D ⊥ values to be obtained. Finally, our new analysis best supports nonzero D ⊥ at all studied dosing pressures and shows that our previous analysis overestimated D ⊥ .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Azimuthal and axial structures in 3D particle-in-cell simulation of Penning discharge

We report the results of a 3D particle-in-cell simulation of cylindrical Penning discharge with the axial magnetic field in the so-called reflex configuration, where the cathode and anti-cathode are biased to the same negative potential. The discharge is supported by thermal electron emission from the cathode. Electron and ion collisions, including ionization, are fully accounted for. The emphasis is on a specific regime in which the plasma potential at the center of the discharge is positive with respect to the chamber walls, serving as an anode. Spatial and temporal scales of the observed azimuthal and axial fluctuations and structures are characterized. It is suggested that azimuthal structures are caused by the dissipative gradient-drift instability. We find that the axial fluctuations related to the plasma-beam instabilities are weakly correlated with the azimuthal perturbations of the density, so that the azimuthal modes rotate as a whole and do not show any axial shear. The behavior of the electric potential is more involved, demonstrating intermittent standing wave and propagating structures in the axial direction that modulate the electron transport, producing the standing wave pattern (along the z-direction) in the radial electron flux.

3D PIC simulation of discharge↗