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At least 1,675 records · Page 93

Formulation and numerical analysis of a fully-coupled dynamically deforming electromagnetic wire

Here, an electromagnetic beam model is developed for the simulation of actuated electronic textiles. The beam is solved using a nonlinear director-based kinematic description with additional temperature and electric potential fields along its length. The three fields are fully coupled by mutual dependences on the deformation, Lorenz force, back electromotive force, temperature dependent constitutive responses, and the Seebeck effect. Instead of solving Maxwell's equations in full detail, a quasistatic approximation is used to solve the electric potential in the presence of a moving material medium. The current-carrying beam approximation is used to further simplify the solution space for the potential. While this formulation alleviates the spatial and temporal discretization restrictions, the coupled problem is an index-1 semi-explicit Differential Algebraic Equation requiring special treatment. The time dependent problem is solved using different Runge-Kutta methods. Diagonally implicit Runge-Kutta methods and explicit Runge-Kutta methods using implicit solution of the electric potential problem are explored. The finite element model is implemented using the open source package FEniCS, which is able to automatically generate the linearizations of the multiphysics equations required for the implicit solutions. A model problem is constructed with which to test and analyze the physical formulation and numerical solution techniques. The time stepping methods are verified using the convergence orders of the higher-order Runge-Kutta methods. Runtime comparisons show that the explicit methods are generally more computationally efficient than the implicit schemes used for this problem. For the implicit schemes, a staggered solution is significantly faster than a monolithic solution at most time step sizes. However, at very large time steps, such as those that would be used for dynamic relaxation, the monolithic solution can be more efficient than the staggered solution.

36 MATERIALS SCIENCE↗

Development and validation of a gamma-ray detection response model for neutron-diagnosed subcritical experiments

In a neutron-diagnosed subcritical experiment, a highly sensitive and fast detector is required to accurately determine the true fission γ-ray emission rate from an object composed of special nuclear material under interrogation, in addition to a proper detector response model for use in forward modeling. We present the development of a detector response model that is based in GEANT4 and uses post-processing techniques to include photomultiplier tube time and pulse height response effects. We also define a set of detector performance evaluation metrics that emphasized our experimental objectives. A suite of time and pulse height response measurements for several diverse detector assemblies are described. These assemblies were simulated with this response model and benchmarked against the laboratory measurements. This response model reproduces the pulse height curve shapes and performance hierarchy of the measured detectors well. Additionally, the simulated time response curves exhibit reasonable agreement with counterpart measurements. These measurements and simulation results together suggest that a large volume EJ-299-49 plastic scintillator that is mated to an ultraviolet transmitting plastic light guide and relies on total internal reflection for light transport to the photocathode will provide significantly faster timing, increase pulse height by a factor of 3, and require 25% less γ rays to meet experimental needs, compared to the candidate detector design developed prior to the availability of this response model. Application of this response model and associated performance metrics in the context of large-scale design sensitivity studies is also discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Crossover behavior of the thermal conductance and Kramers’ transition rate theory

Kramers’ theory frames chemical reaction rates in solution as reactants overcoming a barrier in the presence of friction and noise. For weak coupling to the solution, the reaction rate is limited by the rate at which the solution can restore equilibrium after a subset of reactants have surmounted the barrier to become products. For strong coupling, there are always sufficiently energetic reactants. However, the solution returns many of the intermediate states back to the reactants before the product fully forms. Here, we demonstrate that the thermal conductance displays an analogous physical response to the friction and noise that drive the heat current through a material or structure. A crossover behavior emerges where the thermal reservoirs dominate the conductance at the extremes and only in the intermediate region are the intrinsic properties of the lattice manifest. Finally, not only does this shed new light on Kramers’ classic turnover problem, this result is significant for the design of devices for thermal management and other applications, as well as the proper simulation of transport at the nanoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Simplified gas sensor model based on AlGaN/GaN heterostructure Schottky diode

Physics based modeling of AlGaN/GaN heterostructure Schottky diode gas sensor has been investigated for high sensitivity and linearity of the device. Here the surface and heterointerface properties are greatly exploited. The dependence of two dimensional electron gas (2DEG) upon the surface charges is mainly utilized. The simulation of Schottky diode has been done in Technology Computer Aided Design (TCAD) tool and I-V curves are generated, from the I-V curves 76% response has been recorded in presence of 500 ppm gas at a biasing voltage of 0.95 Volt.

36 MATERIALS SCIENCE↗

Flux-based three-dimensional electrodynamic modeling approach to superconducting circuits and materials

Modeling the behavior of superconducting electronic circuits containing Josephson junctions is crucial for the design of superconducting information processors and devices. In this paper, we introduce DEC-QED, a computational approach for modeling the electrodynamics of superconducting electronic circuits containing Josephson junctions in arbitrary three-dimensional electromagnetic environments. DEC-QED captures the nonlinear response and induced currents in BCS superconductors and accurately captures phenomena such as the Meissner effect, flux quantization, and Josephson effects. Using a spatial coarse-graining formulation based on discrete exterior calculus (DEC), DEC-QED can accurately simulate transient and long-time dynamics in superconductors. Finally, the expression of the entire electrodynamic problem in terms of the gauge-invariant flux field and charges makes the resulting classical field theory suitable for second quantization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Numerical and experimental simulations of the postbuckling response of laminated anisotropic panels

Numerical simulations are used in conjuction with experiments to study the buckling and postbuckling responses and failure initiation of flat unstiffened composite panels. The numerical simulations are conducted using two-dimensional shear-flexible finite elements. The effect of the laminate stacking sequence on the buckling and postbuckling responses is studied. Correlation between numerical and experimental results is good through buckling, but the numerical models overestimate the postbuckling stiffness of the panels. To explain the discrepancies in the postbuckling stiffnesses, analytic sensitivity derivatives are calculated and are used to study the sensitivity of the buckling and postbuckling responses to variations in different material and lamination parameters of the panel. Experimental results indicate that failure occurs along a nodal line. Numerical results show that the location of failure initiation corresponds to that of the maximum transverse shear strain energy density in the panel, which occurs at the edge of the panel at a nodal line.

Noor, Ahmed K.↗

A New Local Failure Model with Application to the Longitudinal Tensile Behavior of Continuously Reinforced Titanium Composites

A new model for local fiber failures in composite materials loaded longitudinally is presented. In developing the model, the goal was to account for the effects of fiber breakage on the global response of a composite in a relatively simple and efficient manner. Towards this end, the model includes the important feature of local stress unloading, even as global loading of the composite continues. The model has been incorporated into NASA Glenn's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) and was employed to simulate the longitudinal tensile deformation and failure behavior of several silicon carbide fiber/titanium matrix (SiC/Ti) composites. The model is shown to be quite realistic and capable of accurate predictions for various temperatures, fiber volume fractions, and fiber diameters. Further- more, the new model compares favorably to Curtin's (1993) effective fiber breakage model, which has also been incorporated into MAC/GMC.

Bednarcyk, Brett A.↗

Intralaminar and Interlaminar Progressive Failure Analysis of Composite Panels with Circular Cutouts

A progressive failure methodology is developed and demonstrated to simulate the initiation and material degradation of a laminated panel due to intralaminar and interlaminar failures. Initiation of intralaminar failure can be by a matrix-cracking mode, a fiber-matrix shear mode, and a fiber failure mode. Subsequent material degradation is modeled using damage parameters for each mode to selectively reduce lamina material properties. The interlaminar failure mechanism such as delamination is simulated by positioning interface elements between adjacent sublaminates. A nonlinear constitutive law is postulated for the interface element that accounts for a multi-axial stress criteria to detect the initiation of delamination, a mixed-mode fracture criteria for delamination progression, and a damage parameter to prevent restoration of a previous cohesive state. The methodology is validated using experimental data available in the literature on the response and failure of quasi-isotropic panels with centrally located circular cutouts loaded into the postbuckling regime. Very good agreement between the progressive failure analyses and the experimental results is achieved if the failure analyses includes the interaction of intralaminar and interlaminar failures.

Goyal, Vinay K.↗

A composite electrodynamic mechanism to reconcile spatiotemporally resolved exciton transport in quantum dot superlattices

Quantum dot (QD) solids are promising optoelectronic materials; further advancing their device functionality requires understanding their energy transport mechanisms. The commonly invoked near-field Förster resonance energy transfer (FRET) theory often underestimates the exciton hopping rate in QD solids, yet no consensus exists on the underlying cause. In response, we use time-resolved ultrafast stimulated emission depletion (STED) microscopy, an ultrafast transformation of STED to spatiotemporally resolve exciton diffusion in tellurium-doped cadmium selenide–core/cadmium sulfide–shell QD superlattices. We measure the concomitant time-resolved exciton energy decay due to excitons sampling a heterogeneous energetic landscape within the superlattice. The heterogeneity is quantified by single-particle emission spectroscopy. This powerful multimodal set of observables provides sufficient constraints on a kinetic Monte Carlo simulation of exciton transport to elucidate a composite transport mechanism that includes both near-field FRET and previously neglected far-field emission/reabsorption contributions. Uncovering this mechanism offers a much-needed unified framework in which to characterize transport in QD solids and additional principles for device design.

36 MATERIALS SCIENCE↗

Three-Dimensional Additively Manufactured Microstructures and Their Mechanical Properties

Metal additive manufacturing (AM) allows for the freeform creation of complex parts. However, AM microstructures are highly sensitive to the process parameters used. Resulting microstructures vary significantly from typical metal alloys in grain morphology distributions, defect populations and crystallographic texture. AM microstructures are often anisotropic and possess three-dimensional features. These microstructural features determine the mechanical properties of AM parts. Here, we reproduce three “canonical” AM microstructures from the literature and investigate their mechanical responses. Stochastic volume elements are generated with a kinetic Monte Carlo process simulation. A crystal plasticity-finite element model is then used to simulate plastic deformation of the AM microstructures and a reference equiaxed microstructure. Results demonstrate that AM microstructures possess significant variability in strength and plastic anisotropy compared with conventional equiaxed microstructures.

36 MATERIALS SCIENCE↗

Irradiation-assisted Stress Corrosion Cracking of PWRirradiated Type 347 Stainless Steel (NSUF CINR 19-16567)

This document serves as the final report for NSUF Project 19-16567 (Reference 1) and its supporting contracts (References 2 and 3). It documents completion of testing of specimens fabricated as previously described in Reference 4. At a high level, the purpose of the testing is to generate data to support continued operation of light water reactors (LWR) and provide further understanding of irradiation-assisted stress corrosion crack (IASCC) initiation in baffle-former bolt materials. Baffle-former bolts that had been extracted from commercial pressurized water reactors (PWRs) were machined into miniature 4-point bend specimens and TEM samples at the Westinghouse Churchill Site hot cell facility. These samples were then shipped to the University of Michigan to undergo IASCC initiation testing in simulated PWR primary coolant containing either LiOH or KOH additions. Overall, 15 samples were tested, 8 in water with KOH additions and 7 in water with LiOH additions, until indications of cracking were observed. Crack initiation stress was similar in both water environments at 50-60% of the irradiated yield stress. Post-test examination of the cracking sites, including scanning electron microscopy and transmission electron microscopy, demonstrated that the crack initiation mechanism and crack initiation rates were similar between the two different water chemistries. A grain boundary oxidation and oxide fracture mechanism was observed to be responsible for crack initiation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Used fuel rail shock and vibration testing options analysis

The objective of the rail shock and vibration tests is to complete the framework needed to quantify loads of fuel assembly components that are necessary to guide materials research and establish a technical basis for review organizations such as the U.S. Nuclear Regulatory Commission (NRC). A significant body of experimental and numerical modeling data exists to quantify loads and failure limits applicable to normal conditions of transport (NCT) rail transport, but the data are based on assumptions that can only be verified through experimental testing. The test options presented in this report represent possible paths for acquiring the data that are needed to confirm the assumptions of previous work, validate modeling methods that will be needed for evaluating transported fuel on a case-by-case basis, and inform material test campaigns on the anticipated range of fuel loading. The ultimate goal of this testing is to close all of the existing knowledge gaps related to the loading of used fuel under NCT conditions and inform the experiments and analysis program on specific endpoints for their research. The options include tests that would use an actual railcar, surrogate assemblies, and real or simulated rail transportation casks. The railcar carrying the cradle, cask, and surrogate fuel assembly payload would be moved in a train operating over rail track modified or selected to impart shock and vibration forces that occur during normal rail transportation. Computer modeling would be used to help design surrogates that may be needed for a rail cask, a cask’s internal basket, and a transport cradle. The objective of the design of surrogate components would be to provide a test platform that effectively simulates responses to rail shock and vibration loads that would be exhibited by state-of-the-art rail cask, basket, and/or cradle structures. The computer models would also be used to help determine the placement of instrumentation (accelerometers and strain gauges) on the surrogate fuel assemblies, cask and cradle structures, and the railcar so that forces and deflections that would result in the greatest potential for damage to high burnup and long-cooled UNF can be determined. For purposes of this report we consider testing on controlled track when we have control of the track and speed to facilitate modeling.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Partnership for Edge Physics Simulation (EPSI)

We propose to develop advanced simulation codes, based upon an extreme parallelism, first principles kinetic approach, to address the challenges associated with the edge region of magnetically confined plasmas. This work is relevant to both existing magnetic fusion facilities and essential for next-generation burning plasma experiments, such as ITER where success is critically dependent upon H-mode operation achieving an edge pedestal of sufficient height for good core plasma performance without producing deleterious large scale edge localized instabilities. The plasma edge presents a well-known set of multi-physics, multi-scale problems involving complex 3D magnetic geometry. Perhaps the greatest computational challenge is the lack of scale separation – temporal scales for drift waves, Alfven waves, ELM dynamics for example have strong overlap. Similar overlap occurs on the spatial scales for the ion poloidal gyro-radius, drift wave and pedestal width. The traditional approach of separating fusion problems into weakly interacting spatial or temporal domains clearly breaks down in the edge. A full kinetic model (full-f model) must be solved to understand and predict the edge physics including non-equilibrium thermodynamic issues arising from the magnetic topology (the open field lines producing a spatially sensitive velocity hole), plasma wall interactions, neutral and atomic physics. The plan here is to model these phenomena within a comprehensive first principles set of equations without the need for the insurmountable multiple-codes coupling issues by building on the XGC1 code developed under the SciDAC Proto-FSP Center for Plasma Edge Simulation (CPES). This proposal includes the critical participants in the XGC1 development. We propose enhancing the capability of XGC1 by including all the important turbulence physics contained in kinetic ion and electron electromagnetic dynamics, by extending the PIC technology to incorporate several positive features found in the Eulerian grid technology, combining the coarse grained XGC0 code into it with a multiscale projective time integration technique to be developed in the project for experimental time scale simulation of the edge multi-physics, and by implementing modern computational technologies to move forward with the extreme scale heterogeneous hardware/software platform development. Ultra-fast edge localized instabilities, involving compressional Alven modes, will be studied using a proper MHD or two-fluid codes employing kinetic closure information from XGC. The proposed research integrates the most important physical processes on overlapping temporal and spatial scales, to study (i) transitions and thresholds for enhanced confinement regimes, (ii) the predictive understanding of the edge pedestal formation, structure and dynamics, (iii) the effect of the edge plasma on the core confinement, (iv) the physics of Edge Localized Modes and their suppression or mitigation via external control techniques, and (v) the heat load on the material wall. Our approach will implement physical models that are valid in their relevant collisionality regimes for current experiments and future burning plasma devices. Comparisons with experimental data will be made at multiple levels including characterization of turbulence dynamics, flux-gradient responses in the energy, particle and momentum channels, and observations of global phenomena such as L-H transitions, momentum generation, ELM dynamics, ELM-free regimes and the tokamak density limit. The proposal team has established strong connections, through joint membership, with other organizations that will be critical for success. These include FASTMath, SUPER and QUEST Institutes respectively for meshing tools and solvers; code performance tuning and uncertainty quantification as well as a proposed Data Management and Visualization Institute.. We will also be teaming with ongoing fusion SciDAC’s: CSWPI for RF-edge plasmas interactions; CEMM for the M3D MHD simulations and with PEPSC for incorporation of energetic particle physics. Finally, the team includes representatives from each of the major U.S. experimental facilities who will coordinate the validation program and the development of synthetic diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interfacial Properties and Design of Functional Energy Materials

The vital importance of energy to society continues to demand a relentless pursuit of energy responsive materials that can bridge fundamental chemical structures at the molecular level and achieve improved functionality, such as efficient energy conversion/storage/transmission, over multiple length scales. This demand can potentially be realized by harnessing the power of self-assembly a spontaneous process where molecules or much larger entities form ordered aggregates as a consequence of predominately non-covalent (weak) interactions. Self-assembly is the key to bottom-up design of molecular devices, because the nearly atomic-level control is very difficult to realize in a top-down, e.g., lithographic approach. However, while function (e.g., charge mobility) in simple systems such as single crystals can often be predicted, predicting the function of the great variety of self-assembled molecular architectures is complicated by the lack of understanding and control over nanoscale interactions, mesoscale architectures, and macroscale (long-range) order. To establish a foundation toward delivering practical solutions, it is critical to develop an understanding of the chemical and physical mechanisms responsible for the self-assembly of molecular and hybrid materials on various substrates. Typically molecular self-assembly involves poorly understood non-covalent intermolecular and substrate-molecule interactions compounded by local and/or collective influences from the substrate atomic lattice (symmetry and/or topological features) and electronic structure. Thus, progress towards unraveling the underlying physicochemical processes that control the structure and macroscopic physical, mechanical, electrical, and transport properties of materials increasingly requires tight integration of theory, modeling and simulation with precision synthesis, advanced experimental characterization, and device measurements. In this mode, theory and simulation can greatly accelerate the process of materials discovery by providing atomic level understanding of physicochemical phenomena and for making predictions of trends. In particular, this approach can provide understanding, prediction and exploration of new materials and conditions before they are realized in the lab, to illuminate connections between experimental observations, and help identify new materials for targeted synthesis. Toward this end, Density Functional Theory (DFT) can provide a suitable computational framework for investigating the inter- and intramolecular bonding, molecular conformation, charge and spin configurations that are intrinsic to self-assembly of molecules on substrates. This Account highlights recent advances in using an integrated approach based on DFT and scanning probe microscopy [STM(s), AFM] to study/develop electronic materials formed from the self-assembly of molecules into supramolecular or polymeric architectures on substrates. Here it is the interplay between molecular interactions and surface electrons that is used to control the final architecture and subsequent bulk properties of the two-dimensional patterns/assemblies. Indeed a rich variety of functional energy materials become possible.

Sumpter, Bobby G↗

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

Electrostatic interactions play a critical role in determining the properties, structures, and dynamics of chemical, biochemical, and material systems. These interactions are described well at the level of quantum mechanics (QM) but not so well for the various models used in force field simulations of these systems. In this paper, we propose and validate a new general methodology, denoted PQEq, to predict rapidly and dynamically the atomic charges and polarization underlying the electrostatic interactions. Here the polarization is described using an atomic sized Gaussian shaped electron density that can polarize away from the core in response to internal and external electric fields, while at the same time adjusting the charge on each core (described as a Gaussian function) so as to achieve a constant chemical potential across all atoms of the system. The parameters for PQEq are derived from experimental atomic properties of all elements up to Nobelium (atomic no. = 102). Additionally, we validate PQEq by comparing to QM interaction energy as probe dipoles are brought along various directions up to 30 molecules containing H, C, N, O, F, Si, P, S, and Cl atoms. We find that PQEq predicts interaction energies in excellent agreement with QM, much better than other common charge models such as obtained from QM using Mulliken or ESP charges and those from standard force fields (OPLS and AMBER). Since PQEq increases the accuracy of electrostatic interactions and the response to external electric fields, we expect that PQEq will be useful for a large range of applications including ligand docking to proteins, catalytic reactions, electrocatalysis, ferroelectrics, and growth of ceramics and films, where it could be incorporated into standard force fields as OPLS, AMBER, CHARMM, Dreiding, ReaxFF, and UFF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast attenuation of high-frequency acoustic waves in bicontinuous nanoporous gold

We studied the formation and attenuation of GHz elastic waves in free-standing nanoporous gold films by MeV ultrafast electron diffraction and finite element simulations. By tracing the evolution of the high frequency acoustic waves in time domain, we found that the bicontinuous nanoporous structure in nanoporous gold films results in three-dimensionally acoustic response with low coherence, leading to fast attenuation of the elastic waves in comparison with solid gold films. The morphologically dominated dynamics indicates the nanoporosity plays an important role in the high-frequency acoustic energy relaxation, which shines a light on the applications of dealloyed nanoporous materials in nanodevices and sensors as GHz and THz acoustic filters and dampers.

36 MATERIALS SCIENCE↗

Lunar Base Life Support Failures

Dynamic simulation of the lunar outpost habitat life support was undertaken to investigate the impact of life support failures and to investigate responses. Some preparatory static analysis for the Lunar Outpost life support model, an earlier version of the model, and an investigation into the impact of Extravehicular Activity (EVA) were reported previously. (Jones, 2008-01-2184, 2008-01-2017) The earlier model was modified to include possible resupply delays, power failures, recycling system failures, and atmosphere and other material storage failures. Most failures impact the lunar outpost water balance and can be mitigated by reducing water usage. Food solids, nitrogen can be obtained only by resupply from Earth. The most time urgent failure is a lass of carbon dioxide removal capability. Life support failures might be survivable if effective operational solutions are provided in the system design.

Jones, Harry W.↗