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At least 1,657 records · Page 92

Inverse design for waveguide dispersion with a differentiable mode solver

Inverse design of optical components based on adjoint sensitivity analysis has the potential to address the most challenging photonic engineering problems. However, existing inverse design tools based on finite-difference-time-domain (FDTD) models are poorly suited for optimizing waveguide modes for adiabatic transformation or perturbative coupling, which lies at the heart of many important photonic devices. Among these, dispersion engineering of optical waveguides is especially challenging in ultrafast and nonlinear optical applications involving broad optical bandwidths and frequency-dependent anisotropic dielectric material response. In this work, we develop gradient back-propagation through a general-purpose electromagnetic eigenmode solver and use it to demonstrate waveguide dispersion optimization for second harmonic generation with maximized phase-matching bandwidth. This optimization of three design parameters converges in eight steps, reducing the computational cost of optimization by ∼100x compared to exhaustive search and identifying new designs for broadband optical frequency doubling of laser sources in the 1.3–1.4 µm wavelength range. Furthermore, we demonstrate that the computational cost of gradient back-propagation is independent of the number of parameters, as required for optimization of complex geometries. This technique enables practical inverse design for a broad range of previously intractable photonic devices.

Gray, Dodd (ORCID:000000030469599X)↗

Physical Sciences Vistas: Issue 4 2021

In this issue of Physical Sciences Vistas we highlight examples of “excellence in nuclear security.” In this issue, highlights of our outstanding work supporting the Laboratory’s nuclear security enterprise include the following: The complete refurbishment of Sigma’s surface finishing lab. Pride in the lab’s revitalized condition on the part of the operations and R&D staff responsible for this complex operation is well justified. Development of advanced materials and processes enabling next-generation weapons designs, much of which has been facilitated by projects supported by the Laboratory Directed Research and Development Program. The use of proton radiography in illuminating elements important to validating high explosive burn models. The experimental series was a collaboration between Los Alamos researchers and staff at Lawrence Livermore and Sandia national laboratories and the United Kingdom’s Atomic Weapons Establishment. Deployment of a sophisticated remote handling unit to safely transfer highly radioactive materials required to support mission-critical projects. The skillful swap of an electrical transformer at the Los Alamos Neutron Science Center (LANSCE). The deliberate operation restored power to the accelerator in less than estimated time. A look at George Goff ’s role in translating fundamental science into applied solutions essential to the Lab’s nuclear security mission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Excitation mechanisms for the unidentified infrared emission features

Infrared and radio observations of various objects are analyzed to put observational constraints on the mechanism which gives rise to the unidentified emission features at 3.3, 3.4, 6.2, 7.7, 8.6, and 11.3 microns. The results show that gas-grain collisions or fluorescence is not likely to be the excitation mechanism responsible for the observed features. Thermal emission by dust is reanalyzed and it is concluded that this mechanism can explain the emission features. A simple model in which the emission features arise in a population of small, hot, interstellar grains is constructed. These grains are very efficient radiators, and the emitting materials only need be a minor grain constituent to provide the power that is emitted in the features. The model offers, therefore, a simple explanation for the absence of these features in absorption.

Dwek, E.↗

Stress and vibraton analyses of anisotropic shells of revolution

An efficient computational strategy is presented for reducing the cost of the stress and free vibration analyses of laminated anisotropic shells of revolution. The analytical formulation is based on a form of the Sanders-Budiansky shell theory including the effects of both the transverse shear deformation and the laminated anisotropic material response. The fundamental unknowns consist of the eight strain components, the eight stress resultants and the five generalized displacements of the shell. Each of the shell variables is expressed in terms of trigonometric functions (Fourier series) in the circumferential co-ordinate, and a three-field mixed finite element model is used for the discretization in the meridional direction. The shell response associated with a range of Fourier harmonics is approximated by a linear combination of a few global approximation vectors, which are generated at a particular value of the Fourier harmonic, within that range. The full equations of the finite element model are solved for only a single Fourier harmonic, and the response corresponding to the other Fourier harmonics is generated using a reduced system of equations with considerably fewer degrees of freedom.

Noor, Ahmed K.↗

Simulation of MEMS for the Next Generation Space Telescope

The NASA Goddard Space Flight Center (GSFC) is developing optical micro-electromechanical system (MEMS) components for potential application in Next Generation Space Telescope (NGST) science instruments. In this work, we present an overview of the electro-mechanical simulation of three MEMS components for NGST, which include a reflective micro-mirror array and transmissive microshutter array for aperture control for a near infrared (NIR) multi-object spectrometer and a large aperture MEMS Fabry-Perot tunable filter for a NIR wide field camera. In all cases the device must operate at cryogenic temperatures with low power consumption and low, complementary metal oxide semiconductor (CMOS) compatible, voltages. The goal of our simulation efforts is to adequately predict both the performance and the reliability of the devices during ground handling, launch, and operation to prevent failures late in the development process and during flight. This goal requires detailed modeling and validation of complex electro-thermal-mechanical interactions and very large non-linear deformations, often involving surface contact. Various parameters such as spatial dimensions and device response are often difficult to measure reliably at these small scales. In addition, these devices are fabricated from a wide variety of materials including surface micro-machined aluminum, reactive ion etched (RIE) silicon nitride, and deep reactive ion etched (DRIE) bulk single crystal silicon. The above broad set of conditions combine to be a formidable challenge for space flight qualification analysis. These simulations represent NASA/GSFC's first attempts at implementing a comprehensive strategy to address complex MEMS structures.

Mott, Brent↗

LS-DYNA Implementation of Polymer Matrix Composite Model Under High Strain Rate Impact

A recently developed constitutive model is implemented into LS-DYNA as a user defined material model (UMAT) to characterize the nonlinear strain rate dependent behavior of polymers. By utilizing this model within a micromechanics technique based on a laminate analogy, an algorithm to analyze the strain rate dependent, nonlinear deformation of a fiber reinforced polymer matrix composite is then developed as a UMAT to simulate the response of these composites under high strain rate impact. The models are designed for shell elements in order to ensure computational efficiency. Experimental and numerical stress-strain curves are compared for two representative polymers and a representative polymer matrix composite, with the analytical model predicting the experimental response reasonably well.

Zheng, Xia-Hua↗

Development of Testing Methodologies for the Mechanical Properties of MEMS

This effort is to investigate and design testing strategies to determine the mechanical properties of MicroElectroMechanical Systems (MEMS) as well as investigate the development of a MEMS Probabilistic Design Methodology (PDM). One item of potential interest is the design of a test for the Weibull size effect in pressure membranes. The Weibull size effect is a consequence of a stochastic strength response predicted from the Weibull distribution. Confirming that MEMS strength is controlled by the Weibull distribution will enable the development of a probabilistic design methodology for MEMS - similar to the GRC developed CARES/Life program for bulk ceramics. However, the primary area of investigation will most likely be analysis and modeling of material interfaces for strength as well as developing a strategy to handle stress singularities at sharp corners, filets, and material interfaces. This will be a continuation of the previous years work. The ultimate objective of this effort is to further develop and verify the ability of the Ceramics Analysis and Reliability Evaluation of Structures Life (CARES/Life) code to predict the time-dependent reliability of MEMS structures subjected to multiple transient loads.

Ekwaro-Osire, Stephen↗

Low-Earth Orbit Flight Test of an Inflatable Decelerator (LOFTID) Aeroshell Performance

On November 10, 2022, NASA launched the Low-earth Orbit Flight Test of an Inflatable Decelerator (LOFTID) vehicle as a secondary payload mounted inside the launch vehicle adaptor on an Atlas V 401 out of the Vandenburg Space Force Base (VSFB). The primary payload, Joint Polar Satellite System-2 (JPSS-2), was delivered successfully to a sun synchronous trajectory shortly after launch, at which point the Centaur upper stage performed a burn to de-orbit the system. Once on the desired trajectory to enter the atmosphere the top of the payload adaptor was ejected to expose the LOFTID vehicle, then the LOFTID aeroshell, a Hypersonic Inflatable Aerodynamic Decelerator (HIAD), was deployed and inflated without issue. The Centaur pointed the LOFTID to the desired attitude to enter the atmosphere, spun the assembly to three rpm, separated the reentry vehicle, and finally performed a collision avoidance maneuver to prevent the Centaur from re-contacting the LOFTID after atmospheric entry. The LOFTID vehicle maintained the design attitude and spin rate from separation to atmospheric entry, roughly 30 minutes, demonstrating the aeroshell did not experience any energy damping from inflatable structure flexibility. The LOFTID vehicle entered the atmosphere over Alaska at >8km/sec and decelerated as designed demonstrating stable flight from hypersonic entry through subsonic parachute deployment. On-board visible light cameras captured the reactions of the heatshield through all phases of flight, and co-located infrared light cameras captured the temperature distribution of the aft side of the heat shield anchored to a distribution of thermocouples on the inflatable structure (IS) in the field of view. Thermocouples were also embedded in the forward side of the aeroshell both in the Flexible Thermal Protection System (FTPS) as well as the IS. This paper will discuss aeroshell response to the atmospheric entry. The visible light cameras captured mechanical response of the deployable aeroshell to the loads applied in the different phases of entry. Events seen on the visible light cameras correlate with the response of the load cell pins on webbing elements that attach the aeroshell to the centerbody structure. Thermocouple data captured verifies the aerothermal response of the aeroshell was in-kind with pre-flight analysis predictions although somewhat lower in most locations. This data will allow the improvement of the aeroshell modeling tools predictive capability. Post-flight inspection of the aeroshell after splash down and ocean recovery shows that all the aeroshell materials and manufacturing techniques developed over the past 15 years of HIAD technology development performed as designed at large scale, a scale which cannot be replicated in ground test facilities. The HIAD supported the LOFTID vehicle high in the water after touching down under parachute and maintained buoyancy and integrity for the hour it took to position the recovery vessel near the LOFTID after splash down. There was no indication the HIAD would have experienced an issue maintaining buoyancy for many more hours after water impact as the component maintained adequate inflation pressure more than 24 hours after water extraction with no additional inflation gas in tanks, as the inflation gas remaining in the tank was vented prior to impact.

Entry Descent Landing Atmospheric Entry Deployable↗

Modeling and analysis of the space shuttle nose-gear tire with semianalytic finite elements

A computational procedure is presented for the geometrically nonlinear analysis of aircraft tires. The Space Shuttle Orbiter nose gear tire was modeled by using a two-dimensional laminated anisotropic shell theory with the effects of variation in material and geometric parameters included. The four key elements of the procedure are: (1) semianalytic finite elements in which the shell variables are represented by Fourier series in the circumferential direction and piecewise polynominals in the meridional direction; (2) a mixed formulation with the fundamental unknowns consisting of strain parameters, stress-resultant parameters, and generalized displacements; (3) multilevel operator splitting to effect successive simplifications, and to uncouple the equations associated with different Fourier harmonics; and (4) multilevel iterative procedures and reduction techniques to generate the response of the shell. Numerical results of the Space Shuttle Orbiter nose gear tire model are compared with experimental measurements of the tire subjected to inflation loading.

Kim, Kyun O.↗

Evidence of non-isentropic release from high residual temperatures in shocked metals measured with ultrafast x-ray diffraction

Shock experiments are widely used to understand the mechanical and electronic properties of matter under extreme conditions. However, after shock loading to a Hugoniot state, a clear description of the post-shock thermal state and its impacts on materials is still lacking. We used diffraction patterns from 100-fs x-ray pulses to investigate the temperature evolution of laser-shocked Al–Zr metal film composites at time delays ranging from 5 to 75 ns driven by a 120-ps short-pulse laser. We found significant heating of both Al and Zr after shock release, which can be attributed to heat generated by inelastic deformation. A conventional hydrodynamic model that employs (i) typical descriptions of Al and Zr mechanical strength and (ii) elevated strength responses (which might be attributed to an unknown strain rate dependence) did not fully account for the measured temperature increase, which suggests that other strength-related mechanisms (such as fine-scale void growth) could play an important role in thermal responses under shock wave loading/unloading cycles. Our results suggest that a significant portion of the total shock energy delivered by lasers becomes heat due to defect-facilitated plastic work, leaving less converted to kinetic energy. This heating effect may be common in laser-shocked experiments but has not been well acknowledged. High post-shock temperatures may induce phase transformation of materials during shock release. Another implication for the study is the preservability of magnetic records from planetary surfaces that have a shock history from frequent impact events.

42 ENGINEERING↗

Flow-Driven Stretch Fluctuations Govern the Nonlinear Viscoelasticity of Elongating Associative Polymer Networks

We use nonequilibrium molecular dynamics simulations to verify recent tube-model predictions that associative polymer networks exhibit broad stretch fluctuations during elongational flow. Simulations further show that these fluctuating dynamics give rise to the rate-dependent extensional viscosity 𝜂 𝐸 measured in filament stretching experiments on H-bonding networks. Simulations model bivalent associative networks with a reactive bead-spring model for varying association strength and extensional strain rate. We observe that stretch fluctuations are driven by a new form of chain tumbling, where chains continually collapse and elongate as their associations break and reform within the advecting network. This produces a broad, nearly uniform distribution of chain stretch over a wide range of strain rates, manifesting as a rate-independent plateau in the extensional stress. Our results show that the nonlinear viscoelasticity of associative networks is dominated by large fluctuations in molecular response, which cannot be captured by current mean-field models.

biomimetic & bio-inspired materials↗

Developing Upscaling Approach for Swarming Hydraulic Fractures Observed at Hydraulic Fracturing Test Site through Multiscale Simulations

We show that this work aims to address a challenge posed by recent observations of tightly spaced hydraulic fractures in core samples from the hydraulic fracturing test site (HFTS) in the Middle Wolfcamp Formation. Many fractures in retrieved cores have subfoot spacing, which is at odds with conventional models in which usually one hydraulic fracture is initiated per cluster. Models assuming a single fracture at each cluster, although a common practice, often predict excessive fracture propagation that is inconsistent with microseismic observation. Here, we aim to develop a numerical approach to effectively account for densely spaced hydraulic fractures in field-scale simulations. Because it is impractical to explicitly model all aforementioned fractures, we develop a new upscaling law that enables existing simulation tools to predict reservoir response to fracture swarms. The upscaling law is derived based on an energy equivalence argument and validated through multiscale simulations using a high-fidelity code, GEOS. The swarming fractures are first modeled with a spacing that is much smaller than the cluster spacing; these fractures are then approximated by an upscaled, single fracture based on the proposed upscaling law. The upscaled fracture is shown to successfully match the energy input rate and produce the total fracture aperture and average propagation length of the explicitly simulated swarm. Afterward, the upscaling approach is further implemented in 3D field-scale simulations and validated against the HFTS microseismic data of a horizontal well. Our results show that hydraulic fracture swarming can significantly affect fracture propagation behaviors compared with the propagation of single fractures as assumed by conventional modeling approaches. Under the considered situations, the conventional treatment yields fast propagation speed that far exceeds that indicated by the microseismic data. We also illustrate that this discrepancy can be reduced readily through the implementation of the upscaling law. Our results demonstrate the importance of accounting for the fracture swarming effect in field-scale simulations and the efficacy of this approach to enable realistic predictions of reservoir responses to fracture swarms, without the need to model tightly spaced fractures individually.

02 PETROLEUM↗

Creep anisotropy modeling and uncertainty quantification of an additively manufactured Ni-based superalloy

The advantages offered by additive manufacturing over traditional processes has driven a great deal of industrial and academic interest in recent years. However, the process is relatively new and requires additional investigation to become sufficiently mature for wide scale industrial adoption. Electron beam melting powder bed fusion is one technology that has shown promise for fabricating high temperature resistant materials such as nickel based superalloys. The resulting microstructures typically exhibit a strong fiber texture in the build direction giving rise to anisotropic time-dependent deformation behavior. In order to accelerate the qualification of these materials for industrial adoption accurate numerical models are needed for simulating their behavior. In this work a crystal plasticity model including non-Schmid effects is presented for capturing creep anisotropy observed in additively manufactured IN738LC. The model is calibrated via a probabilistic framework where model parameters are treated as random variables. An iterative sequential design strategy is utilized to efficiently identify the probability density of the unknown model parameters. As a case study the model is utilized to investigate the behavior of randomly oriented equiaxed grain clusters sometimes observed embedded in the additively manufactured columnar structure. A synthetic realization is simulated and uncertainty is propagated through to the full-field response. Results indicate that these features are the source of significant creep relaxation and strain accumulation which partially explains observed grain boundary decohesion at these locations.

36 MATERIALS SCIENCE↗

Calibrating a finite-strain phase-field model of fracture for bonded granular materials with uncertainty quantification

To study the mechanical behavior of mock high explosives, an experimental and simulation program was developed to calibrate, with quantified uncertainty, a material model of the bonded granular material Idoxuridine and nitroplasticized Estane-5703. This paper reports on the efficacy of such a framework as a generalizable methodology for calibrating material models against experimental data with uncertainty quantification. Additionally, this paper studies the effect of two manufacturing temperatures and three initial granular configurations on the unconfined compressive behavior of the resulting bonded granular materials. In each of these cases, the same calibration framework was used; in that, hundreds of high-fidelity direct numerical simulations using a new, graphics processing unit-enabled, high-performance finite element method software, Ratel, were run to calibrate a finite-strain phase-field fracture model against experimental data. It was found that manufacturing temperature influenced the elastic response of the mock high explosives, with higher temperatures yielding a stiffer response. By contrast, it was found that the initial configuration of the grains had a negligible impact on the overall behavior of the mock high explosives though it remains possible that local damage accumulation within the specimens could be altered by the initial configurations. Overall, the calibration framework was successful at creating well-calibrated models, showing its usefulness as an engineering and scientific tool.

36 MATERIALS SCIENCE↗

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

I.6.C Battery Safety Testing

Abuse tests are designed to determine the safe operating limits of HEV\PHEV energy storage devices. Testing is intended to achieve certain worst-case scenarios to yield quantitative data on cell\module\pack response, allowing for failure mode determination and guiding developers toward improved materials and designs. Standard abuse tests with defined start and end conditions are performed on all devices to provide comparison between technologies. New tests and protocols are developed and evaluated to more closely simulate real world failure conditions. While robust mechanical models for vehicles and vehicle components exist, there is a gap for mechanical modeling of EV batteries. The challenge with developing a mechanical model for a battery is the heterogeneous nature of the materials and components (polymers, metals, metal oxides, liquids).

25 ENERGY STORAGE↗

Preconditioned conjugate gradient technique for the analysis of symmetric anisotropic structures

An efficient preconditioned conjugate gradient (PCG) technique and a computational procedure are presented for the analysis of symmetric anisotropic structures. The technique is based on selecting the preconditioning matrix as the orthotropic part of the global stiffness matrix of the structure, with all the nonorthotropic terms set equal to zero. This particular choice of the preconditioning matrix results in reducing the size of the analysis model of the anisotropic structure to that of the corresponding orthotropic structure. The similarities between the proposed PCG technique and a reduction technique previously presented by the authors are identified and exploited to generate from the PCG technique direct measures for the sensitivity of the different response quantities to the nonorthotropic (anisotropic) material coefficients of the structure. The effectiveness of the PCG technique is demonstrated by means of a numerical example of an anisotropic cylindrical panel.

Noor, Ahmed K.↗

Systems engineering and integration: Cost estimation and benefits analysis

Space Transportation Avionics hardware and software cost has traditionally been estimated in Phase A and B using cost techniques which predict cost as a function of various cost predictive variables such as weight, lines of code, functions to be performed, quantities of test hardware, quantities of flight hardware, design and development heritage, complexity, etc. The output of such analyses has been life cycle costs, economic benefits and related data. The major objectives of Cost Estimation and Benefits analysis are twofold: (1) to play a role in the evaluation of potential new space transportation avionics technologies, and (2) to benefit from emerging technological innovations. Both aspects of cost estimation and technology are discussed here. The role of cost analysis in the evaluation of potential technologies should be one of offering additional quantitative and qualitative information to aid decision-making. The cost analyses process needs to be fully integrated into the design process in such a way that cost trades, optimizations and sensitivities are understood. Current hardware cost models tend to primarily use weights, functional specifications, quantities, design heritage and complexity as metrics to predict cost. Software models mostly use functionality, volume of code, heritage and complexity as cost descriptive variables. Basic research needs to be initiated to develop metrics more responsive to the trades which are required for future launch vehicle avionics systems. These would include cost estimating capabilities that are sensitive to technological innovations such as improved materials and fabrication processes, computer aided design and manufacturing, self checkout and many others. In addition to basic cost estimating improvements, the process must be sensitive to the fact that no cost estimate can be quoted without also quoting a confidence associated with the estimate. In order to achieve this, better cost risk evaluation techniques are needed as well as improved usage of risk data by decision-makers. More and better ways to display and communicate cost and cost risk to management are required.

Dean, ED↗