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At least 415 records · Page 23

A method of order reduction for structural dynamics

This paper presents a new method of order reduction based on recent work of a similar nature applicable to system dynamics and control. This method provides a practical computational procedure for producing a condensed model which exactly preserves the slowest n1 modes (where n1 is the number of 'slow' eigenvalues) of the total n modes of the original model for almost any set of n1 degrees of freedom retained in the condensed model. The method can also be used to compute the eigensolutions corresponding to the n1 slowest modes of the original structural dynamics problem. The accuracy of the condensed model and the speed/accuracy performance of the eigensolver are compared with standard methods for a 90 DOF cantilevered plate.

Anderson, L. R.↗

Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H 2 Evolution Rates during Electrochemical CO 2 Reduction

Bridging polymer design with catalyst surface science is a promising direction for tuning and optimizing electrochemical reactors that could impact long-term goals in energy and sustainability. Particularly, the interaction between inorganic catalyst surfaces and organic-based ionomers provides an avenue to both steer reaction selectivity and promote activity. In this work, we studied the role of imidazolium-based ionomers for electrocatalytic CO 2 reduction to CO (CO 2 R) on Ag surfaces and found that they produce no effect on CO 2 R activity yet strongly promote the competing hydrogen evolution reaction (HER). By examining the dependence of HER and CO 2 R rates on concentrations of CO 2 and HCO 3 –, we developed a kinetic model that attributes HER promotion to intrinsic promotion of HCO 3 – reduction by imidazolium ionomers. We also show that varying the ionomer structure by changing substituents on the imidazolium ring modulates the HER promotion. This ionomer-structure dependence was analyzed via Taft steric parameters and density functional theory calculations, which suggest that steric bulk from functionalities on the imidazolium ring reduces access of the ionomer to both HCO 3 – and the Ag surface, thus limiting the promotional effect. Our results help develop design rules for ionomer–catalyst interactions in CO 2 R and motivate further work into precisely uncovering the interplay between primary and secondary coordination in determining electrocatalytic behavior.

36 MATERIALS SCIENCE↗

Correlating chemistry and mass transport in sustainable iron production

Steelmaking contributes 8% to the total CO 2 emissions globally, primarily due to coal-based iron ore reduction. Clean hydrogen-based ironmaking has variable performance because the dominant gas–solid reduction mechanism is set by the defects and pores inside the mm- to nm-sized oxide particles that change significantly as the reaction progresses. While these governing dynamics are essential to establish continuous flow of iron and its ores through reactors, the direct link between agglomeration and chemistry is still contested due to missing measurements. In this work, we directly measure the connection between chemistry and agglomeration in the smallest iron oxides relevant to magnetite ores. Using synthesized spherical 10-nm magnetite particles reacting in H 2 , we resolve the formation and consumption of wüstite (Fe 1-x O)—the step most commonly attributed to whiskering. Using X-ray diffraction, we resolve crystallographic anisotropy in the rate of the initial reaction. Complementary imaging demonstrated how the particles self-assemble, subsequently react, and grow into elongated “whisker” structures. Our insights into how morphologically uniform iron oxide particles react and agglomerate in H 2 reduction enable future size-dependent models to effectively describe the multiscale aspects of iron ore reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MAGNETOHYDRODYNAMIC SIMULATIONS OF THE ATMOSPHERE OF HD 209458b

We present the first three-dimensional magnetohydrodynamic (MHD) simulations of the atmosphere of HD 209458b which self-consistently include reduction of winds due to the Lorentz force and Ohmic heating. We find overall wind structures similar to that seen in previous models of hot Jupiter atmospheres, with strong equatorial jets and meridional flows poleward near the day side and equatorward near the night side. Inclusion of magnetic fields slows those winds and leads to Ohmic dissipation. We find wind slowing ranging from 10%-40% for reasonable field strengths. We find Ohmic dissipation rates ∼10{sup 17} W at 100 bar, orders of magnitude too small to explain the inflated radius of this planet. Faster wind speeds, not achievable in these anelastic calculations, may be able to increase this value somewhat, but likely will not be able to close the gap necessary to explain the inflated radius. We demonstrate that the discrepancy between the simulations presented here and previous models is due to inadequate treatment of magnetic field geometry and evolution. Induced poloidal fields become much larger than those imposed, highlighting the need for a self-consistent MHD treatment of these hot atmospheres.

79 ASTRONOMY AND ASTROPHYSICS↗

In situ electrochemical high-energy X-ray diffraction using a capillary working electrode cell geometry

The ability to generate new electrochemically active materials for energy generation and storage with improved properties will likely be derived from an understanding of atomic-scale structure/function relationships during electrochemical events. Here, the design and implementation of a new capillary electrochemical cell designed specifically for in situ high-energy X-ray diffraction measurements is described. By increasing the amount of electrochemically active material in the X-ray path while implementing low- Z cell materials with anisotropic scattering profiles, an order of magnitude enhancement in diffracted X-ray signal over traditional cell geometries for multiple electrochemically active materials is demonstrated. This signal improvement is crucial for high-energy X-ray diffraction measurements and subsequent Fourier transformation into atomic pair distribution functions for atomic-scale structural analysis. As an example, clear structural changes in LiCoO 2 under reductive and oxidative conditions using the capillary cell are demonstrated, which agree with prior studies. Accurate modeling of the LiCoO 2 diffraction data using reverse Monte Carlo simulations further verifies accurate background subtraction and strong signal from the electrochemically active material, enabled by the capillary working electrode geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Open Water Blade Strain Measurements on a Vertical-Axis Tidal Turbine

Open-water testing of marine renewable energy devices represents a significant milestone and hurdle for research teams and companies that seek to reduce the levelized cost of energy to allow these devices to compete in the open electrical generation market. For open-water testing of tidal energy converters (TECs), accurate measurements of loading characteristics on the blades and other structural components correlated with power performance metrics can be invaluable to further refine design principles and models, allowing continued improvement and cost reductions of new turbine designs. This paper will describe the modifications and additions made to a TEC system to achieve time-correlated blade strain measurements during full turbine operation along with a discussion on the overall impacts the required modifications had on the unmodified turbine.

mechanical loads↗

Technology development status at McDonnell Douglas

The significant technology items of the Concorde and the conceptual MCD baseline advanced supersonic transport are compared. The four major improvements are in the areas of range performance, structures (materials), aerodynamics, and in community noise. Presentation charts show aerodynamic efficiency; the reoptimized wing; low scale lift/drag ratio; control systems; structural modeling and analysis; weight and cost comparisons for superplasticity diffusion bonded titanium sandwich structures and for aluminum brazed titanium honeycomb structures; operating cost reduction; suppressor nozzles; noise reduction and range; the bicone inlet; a market summary; environmental issues; high priority items; the titanium wing and fuselage test components; and technology validation.

Rowe, W. T.↗

Loads and aeroelasticity division research and technology accomplishments for FY 1983 and plans for FY 1984

Research was done in the following areas: development and validation of solution algorithms, modeling techniques, integrated finite elements for flow-thermal-structural analysis and design, optimization of aircraft and spacecraft for the best performance, reduction of loads and increase in the dynamic structural stability of flexible airframes by the use of active control, methods for predicting steady and unsteady aerodynamic loads and aeroelastic characteristics of flight vehicles with emphasis on the transonic range, and methods for predicting and reducing helicoper vibrations.

Gardner, J. E.↗

Probabilistic constitutive relationships for cyclic material strength models

A methodology is developed that provides a probabilistic treatment for the lifetime of structural components of aerospace propulsion systems subjected to fatigue. Material strength degradation models, based on primitive variables, include both a fatigue strength reduction model and a fatigue crack growth model. Probabilistic analysis is based on simulation, and both maximum entropy and maximum penalized likelihood methods are used for the generation of probability density functions. The resulting constitutive relationships are included in several computer programs.

Boyce, L.↗

Probabilistic analysis for fatigue strength degradation of materials

This report presents the results of the first year of a research program conducted for NASA-LeRC by the University of Texas at San Antonio. The research included development of methodology that provides a probabilistic treatment of lifetime prediction of structural components of aerospace propulsion systems subjected to fatigue. Material strength degradation models, based on primitive variables, include both a fatigue strength reduction model and a fatigue crack growth model. Linear elastic fracture mechanics is utilized in the latter model. Probabilistic analysis is based on simulation, and both maximum entropy and maximum penalized likelihood methods are used for the generation of probability density functions. The resulting constitutive relationships are included in several computer programs, RANDOM2, RANDOM3, and RANDOM4. These programs determine the random lifetime of an engine component, in mechanical load cycles, to reach a critical fatigue strength or crack size. The material considered was a cast nickel base superalloy, one typical of those used in the Space Shuttle Main Engine.

Royce, Lola↗

Rapid Tools for an AFP Manufacturing Defects Assessment Framework

This work formulates an automated fiber placement (AFP) defects assessment framework. Such framework assumes AFP manufacturing processes are able to identify manufacturing defects via automated inspection systems and intends to provide rapid analysis tools to create a defect assessment loop. The defect assessment loop defines an automated analysis process during AFP manufacturing to minimize the number of manual repairs on the part, thus accelerating AFP manufacturing of composite structures. This defects assessment loop advantages automated inspection data to evaluate the influence of encountered AFP defects on a ply-by-ply basis. Structural evaluation is based on strength criteria using local-global finite element models. Local models affect the global part model via material property reductions. Schemes to reduce material properties using the local models are the main enablers of this framework’s automated assessment capability. Finally, we discuss the main technical challenges to realize the feasibility of this framework.

Bahamonde Jacome, Luis G.↗

Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale medium property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Energetics and the Role of Defects in Fe(II)-Catalyzed Goethite Recrystallization from Molecular Simulations

Goethite is one of the most stable and common iron (III) minerals at the Earth’s near surface. However, recent isotope- tracer studies suggest that goethite continuously recrystallizes in the presence of aqueous Fe(II) ions. Such studies often indicate the presence of two regimes of atom exchange kinetics, a rapid stage assigned to reactive defect sites initially available at particle surfaces, followed by slower continuous exchange. An autocatalytic solid-state electron conduction model coupling Fe(II) oxidative adsorption to its reductive release at spatially distinct sites has been proposed, but the thermodynamic driving force has yet to be pinpointed. Here, using a novel hybrid/reactive molecular simulation method, for goethite (110) surfaces at circumneutral pH, we rigorously tested whether surface free energy minimization, including examining the role of structural defects, is sufficient to overcome the activation energy for interfacial electron transfer and conduction. The simulations quantitatively show that: (i). on smooth stable surfaces the available thermal energy at dynamic equilibrium is sufficient to sustain the slow continuous regime of atom exchange kinetics via short intra-surface electron conduction pathways of 1-2 nm (3-5 Fe site hops); (ii). in this slower regime, the model converges to atom exchange kinetics of 10 -5 Fe s -1 cm -2 , a rate recently deduced from stochastic modeling of experimental data and linked to the reductive dissolution rate of goethite; (iii). the driving force for initially rough defective goethite surfaces to smoothen can accelerate atom exchange to an extent quantitatively consistent with that observed in the initial rapid stage, in this case accessing conduction pathways of up to 8 nm. The findings suggest that the interaction of Fe(II) with initially defective goethite surfaces can drive, by the conduction model, atom exchange that is capable of recrystallizing the interiors of nanoscale particles, and that, closer to equilibrium on smooth surfaces, slower atom exchange continues in perpetuity but likely involving only the outermost atomic layers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hot Rolling Scrap Reduction through Edge Cracking and Surface Defects Control

The design of future aircraft must address the combined demands for fuel efficiency, reduced emissions and lower operating costs. One contribution to these goals is weight savings through the development of new alloys and design techniques for airframe structures. This research contributes to the light-weighting through fabrication of monolithic components from advanced aluminum alloys by making a link between alloy processing history and in-service performance. Specifically, this research demonstrates the link between growing cracks with features of the alloy microstructure that follow from thermo-mechanical processing. This is achieved through a computer model of crack deviation. The model is validated against experimental data from production scale aluminum alloy plate, and demonstration of the effect of changes in processing history on crack growth is made. The model is cast in the open-source finite element code WARP3D, which is freely downloadable and well documented. This project provides benefit along several avenues. First, the technical contribution of the computer model offers the materials engineer a critical means of providing guidance both upstream, to process tuning to achieve optimal properties, and downstream, to enhance fault tolerance. Beyond the fuel savings and emissions reduction inherent in the light-weighting of aircraft structures, improved fault tolerance addresses demands for longer inspection intervals over baseline, and a lower life cycle cost.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Prediction of compliant wall drag reduction, part 2

A numerical model of turbulent boundary layer flows over compliant walls was investigated. The model is based on Burton's observation that outer flow structures in turbulent boundary layers produce large scale pressure fluctuations near the wall. The results of calculations indicate that certain small wavelength wall motions can have a significant effect upon the stability of turbulent boundary layers.

Orszag, S. A.↗

Final Report. Analysis and Reduction of Complex Networks Under Uncertainty

The project was a collaborative effort among MIT, Sandia National Laboratories (local PI Dr. Habib Najm), the University of Southern California (local PI Prof. Roger Ghanem), and The Johns Hopkins University (local PI Prof. Omar Knio, now at Duke University). Our focus was the analysis and reduction of large-scale dynamical systems emerging from networks of interacting components. Such networks underlie myriad natural and engineered systems. Examples important to DOE include chemical models of energy conversion processes, and elements of national infrastructure—e.g., electric power grids. Time scales in chemical systems span orders of magnitude, while infrastructure networks feature both local and long-distance connectivity, with associated clusters of time scales. These systems also blend continuous and discrete behavior; examples include saturation phenomena in surface chemistry and catalysis, and switching in electrical networks. Reducing size and stiffness is essential to tractable and predictive simulation of these systems. Computational singular perturbation (CSP) has been effectively used to identify and decouple dynamics at disparate time scales in chemical systems, allowing reduction of model complexity and stiffness. In realistic settings, however, model reduction must contend with uncertainties, which are often greatest in large-scale systems most in need of reduction. Uncertainty is not limited to parameters; one must also address structural uncertainties—e.g., whether a link is present in a network—and the impact of random perturbations, e.g., fluctuating loads or sources. Research under this project developed new methods for the analysis and reduction of complex multiscale networks under uncertainty, by combining computational singular perturbation (CSP) with probabilistic uncertainty quantification. CSP yields asymptotic approximations of reduceddimensionality “slow manifolds” on which a multiscale dynamical system evolves. Introducing uncertainty in this context raised fundamentally new issues, e.g., how is the topology of slow manifolds transformed by parametric uncertainty? How to construct dynamical models on these uncertain manifolds? To address these questions, we used stochastic spectral polynomial chaos (PC) methods to reformulate uncertain network models and analyzed them using CSP in probabilistic terms. Finding uncertain manifolds involved the solution of stochastic eigenvalue problems, facilitated by projection onto PC bases. These problems motivated us to explore the spectral properties stochastic Galerkin systems. We also introduced novel methods for rank-reduction in stochastic eigensystems—transformations of a uncertain dynamical system that lead to lower storage and solution complexity. These technical accomplishments are detailed below. This report focuses on the MIT portion of the joint project.

97 MATHEMATICS AND COMPUTING↗

Interpretable Deep Learning for Advancing Field-Enhanced Catalysis

This DOE Early Career project developed a physics-informed, interpretable AI-and-modeling framework to understand and exploit electric-field effects in heterogeneous catalysis, with ammonia cracking and synthesis as a representative pathway. The team built and validated methods to map local electric fields on metal surfaces and nanoparticles, showing that low-coordination features (tips/edges/corners) can concentrate fields by several-fold relative to flat facets. Using DFT-generated datasets, the project created physics-guided machine learning models that rapidly predict local electric fields and field-dependent adsorption energetics with near-DFT accuracy while reducing computational cost by orders of magnitude. These predictions were integrated with microkinetic modeling to quantify how field-dipole interactions reshape reaction energetics and mechanisms, enabling large increases in predicted catalytic rates and substantial reductions in operating temperature under favorable field conditions. To accelerate discovery of earth-abundant catalysts, the project combined interpretable ML screening (with electronic-structure descriptors identified as key drivers) with a generative inverse-design workflow based on diffusion models and physics constraints. The resulting closed-loop approach, linking simulation, mechanistic modeling, and AI, provides reusable tools and datasets for designing catalysts and operating conditions in field-enhanced catalysis, with broad relevance to electrostatic catalysis, plasma catalysis, electrocatalysis, and other energy-related chemical transformations.

30 DIRECT ENERGY CONVERSION↗

Cathodoluminescence as an effective probe of carrier transport and deep level defects in droop-mitigating InGaN/GaN quantum well heterostructures

Commercial InGaN/GaN light emitting diodes continue to suffer from efficiency droop at high current densities, and urgently require enhanced structural-optical toolsets for active region characterization. We measure delayed (tens of seconds) cathodoluminescence which is influenced by carrier transport and deep level defects. Further, we observe that drops in efficiency are not correlated with quantum well (QW) width fluctuations. To explain the rise dynamics, we propose a model involving filling of deep level defects and simultaneous reduction of built-in field within the multi-QW active region. These measurements yield insights into carrier transport, efficiency-reducing defects, and QW band structure.

36 MATERIALS SCIENCE↗