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At least 109 records · Page 6

Ultra-Flexible Thermal Bus for Use in the Astro-H Adiabatic Demagnetization Refrigerator

The adiabatic demagnetization refrigerator (ADR) developed for the Astro-H Soft-X-ray Spectrometer (SXS) is a multi-stage solid-state cooler. It is capable of holding the SXS detector array at 0.050 K for greater than 24 hours with a recycle time of less than one hour. This quick recycle time relies upon high-conductivity thermal straps to couple the individual stages to a pair of heat switches without imposing a lateral load on the paramagnetic salt pills. To accomplish this we construct thermal straps using a technique of diffusion bonding together the ends of high-purity copper straps leaving the length between as individual foils. A thermal bus created this way has a thermal conductivity comparable to a solid strap of the equivalent thickness but with much-increased flexibility. The technique for selecting the base material, machining, cleaning, forming into final shape, and finally bonding together individual foils will be discussed along with examples of complete straps in various geometries.

Thermal Conductivity↗

Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

Power Systems↗

A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics

Mesoscopic simulations of hydrocarbon flow in source shales are concerning, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid–fluid and fluid–solid interactions in nano- to micro-scale shale pores, which are physically and chemically sophisticated, must be captured. To address those challenges, we present a GPU-accelerated package for simulation of flow in nano- to micro-pore networks with a many-body dissipative particle dynamics (mDPD) mesoscale model. Based on a fully distributed parallel paradigm, the code offloads all intensive workloads on GPUs. Other advancements, such as smart particle packing and no-slip boundary condition in complex pore geometries, are also implemented for the construction and the simulation of the realistic shale pores from 3D nanometer-resolution stack images. Our code is validated for accuracy and compared against the CPU counterpart for speedup. In our benchmark tests, the code delivers nearly perfect strong scaling and weak scaling (with up to 512 million particles) on up to 512 K20X GPUs on Oak Ridge National Laboratory’s (ORNL) Titan supercomputer. Moreover, a single-GPU benchmark on ORNL’s SummitDev and IBM’s AC922 suggests that the host-to-device NVLink can boost performance over PCIe by a remarkable 40%. Lastly, we demonstrate, through a flow simulation in realistic shale pores, that the CPU counterpart requires 840 Power9 cores to rival the performance delivered by our package with four V100 GPUs on ORNL’s Summit architecture. This simulation package enables quick-turnaround and high-throughput mesoscopic numerical simulations for exploring complex flow phenomena in nano- to micro-porous rocks with realistic pore geometries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Voxel Based Three-Dimensional Topology Optimization of Heat Exchanger Fins

Increasing interest in novel aircraft propulsion systems and potential for unwanted heat generation, or capture and reuse of waste heat, may require increasingly lightweight and high performing heat exchangers. Advances in manufacturing technologies have shown potential to create complex designs, but design tools need more flexibility. This study utilizes genetic algorithm-driven topology optimization to develop high performance heat exchanger fins for critical applications such as aerospace. The solid domain is generated using voxel representation where a voxel value of 1 indicates the solid domain and a voxel value of 0 refers to the fluid domain. The use of voxel representation somewhat matches the digitization of a model that is required to fabricate using additive manufacturing, and also allows for a highly unconstrained geometry. To test the topology optimization approach, a three-dimensional(3D)baseline offset strip fin geometry in steady laminar flow(Reynolds number = 215)with conjugate heat transfer(simultaneous solution of solid and fluid temperature fields)is optimized. New designs are generated using the genetic algorithm (GA) and sent to evaluation by the CFD software OpenFOAM; then the GA sorts and selects the reproduction pool for the following generation. This process is repeated for 60 generations. The study also investigates the effect off in material on the performance of the GA and the resulting designs. The results show that the optimal designs have overall performance improvement of 18% relative to the baseline. Additionally, a fin constructed of a lower conductivity material (such as an Inconel super alloy that might be necessary for waste heat recovery applications)results in lower overall performance improvement (11%)and optimal designs with higher pressure drop relative to their baseline, and relative to optimal designs produced using higher conductivity materials.

3D Optimization↗

An Agile Design-to-Simulation Workflow Using a New Conforming Moving Least Squares Method

This report summarizes the accomplishments and challenges of a two year LDRD effort focused on improving design-to-simulation agility. The central bottleneck in most solid mechanics simulations is the process of taking CAD geometry and creating a discretization of suitable quality, i.e., the "meshing" effort. This report revisits meshfree methods and documents some key advancements that allow their use on problems with complex geometries, low quality meshes, nearly incompressible materials or that involve fracture. The resulting capability was demonstrated to be an effective part of an agile simulation process by enabling rapid discretization techniques without increasing the time to obtain a solution of a given accuracy. The first enhancement addressed boundary-related challenges associated with meshfree methods. When using point clouds and Euclidean metrics to construct approximation spaces, the boundary information is lost, which results in low accuracy solutions for non-convex geometries and mate rial interfaces. This also complicates the application of essential boundary conditions. The solution involved the development of conforming window functions which use graph and boundary information to directly incorporate boundaries into the approximation space.

42 ENGINEERING↗

Reconfigurable Cellular Composite Structures for Lighter than Air Vehicles with Scalable Size and Endurance

Engineered non-stochastic cellular materials show promising characteristics on the laboratory scale,with nearly ideal specific stiffness and strength scaling at ultralight mass density. These propertiessuggest performance benefits in any application with combined stiffness and mass constraints, suchas air vehicles. We investigate here the application of re-configurable cellular composite materialsand structures to lighter than air vehicles. We describe the properties and applicability of these materials,provide an example analysis of governing loading conditions associated with airships, showan example optimization method for navigating the design space, and describe how recent advancesin cellular material manufacturing and reconfiguration enable system performance benefits includingnew concepts of operation. Lastly, we propose lighter than air vehicles that are assembled andmaintained in-flight, eliminating structural compromises associated with transitional flight modesand ground handling.Engineered non-stochastic cellular material properties suggest performance benefits in lighter than air vehicles due tostiffness and mass constraints that are intrinsic to the airship design problem. Recent advances in cellular materialmanufacturing and reconfiguration enable system performance benefits including new concepts of operation, such aslighter than air vehicles that are assembled and maintained in-flight, eliminating structural compromises associatedwith transitional flight modes and ground handling. Existing engineered cellular materials display properties allowinglarge large scale airships design as monocoque cellular solids. Inevitable improvements in cellular material propertiesand manufacturing will improve feasibility even further. Given the suggestion that the two most significant technologygaps exist across all current airship projects are manufacturing and assembly processes and ground handling [7],a strategy that encompasses construction and maintenance in flight could provide critical rephrasing of the systemdesign problem through these new concepts of operation. Refactoring of traditional manufacturing, operation, andservice process constraints could extend to other domains in aerospace systems and manufacturing in general.In future work, the complexity of the design task would benefit from a form of optimization in order to find themost suitable geometry for a chosen application. For example, the Sequential Least SQuares Programming (SLSQP)function from within the SciPy Minimize library is a multiobjective constrained optimization method that has beenapplied to fixed wing aircraft design. [17] In this situation it would allow for several objective functions such as drag,bending stiffness, buoyancy and cost of transport to be incorporated into a composite objective function.

Copplestone, Grace↗

Robust Containment Queries over Collections of Trimmed NURBS Surfaces via Generalized Winding Numbers

Here, we propose a containment query that is robust to the watertightness of regions bound by trimmed NURBS surfaces, as this property is difficult to guarantee for in-the-wild CAD models. Containment is determined through the generalized winding number (GWN), a mathematical construction that is indifferent to the arrangement of surfaces in the shape. Applying contemporary techniques for the 3D GWN to trimmed NURBS surfaces requires some form of geometric discretization, introducing computational inefficiency to the algorithm and even risking containment misclassifications near the surface. In contrast, our proposed method leverages properties of the 3D solid angle to solve the relevant surface integral using a boundary formulation with rapidly converging adaptive quadrature. Batches of queries are further accelerated by memoizing (i.e., caching and reusing) quadrature node positions and tangents as they are evaluated. We demonstrate that our GWN method is robust to complex trimming geometry in a CAD model, and is accurate up to arbitrary precision at arbitrary distances from the surface. The derived containment query is therefore robust to model non-watertightness while respecting all curved features of the input shape.

97 MATHEMATICS AND COMPUTING↗

Recent Development in the CESE Method for the Solution of the Navier-Stokes Equations Using Unstructured Triangular or Tetrahedral Meshes With High Aspect Ratio

In the multidimensional CESE development, triangles and tetrahedra turn out to be the most natural building blocks for 2D and 3D spatial meshes. As such the CESE method is compatible with the simplest unstructured meshes and thus can be easily applied to solve problems with complex geometries. However, because the method uses space-time staggered stencils, solution decoupling may become a real nuisance in applications involving unstructured meshes. In this paper we will describe a simple and general remedy which, according to numerical experiments, has removed any possibility of solution decoupling. Moreover, in a real-world viscous flow simulation near a solid wall, one often encounters a case where a boundary with high curvature or sharp corner is surrounded by triangular/tetrahedral meshes of extremely high aspect ratio (up to 106). For such an extreme case, the spatial projection of a space-time compounded conservation element constructed using the original CESE design may become highly concave and thus its centroid (referred to as a spatial solution point) may lie far outside of the spatial projection. It could even be embedded beyond a solid wall boundary and causes serious numerical difficulties. In this paper we will also present a new procedure for constructing conservation elements and solution elements which effectively overcomes the difficulties associated with the original design. Another difficulty issue which was addressed more recently is the wellknown fact that accuracy of gradient computations involving triangular/tetrahedral grids deteriorates rapidly as the aspect ratio of grid cells increases. The root cause of this difficulty was clearly identified and several remedies to overcome it were found through a rigorous mathematical analysis. However, because of the length of the current paper and the complexity of mathematics involved, this new work will be presented in another paper.

Chang, Sin-Chung↗

Microstructural Evolution and Mechanical Properties of LP-DED NASA HR-1 – A Hydrogen Resistant AM Superalloy for Space Propulsion Applications

The National Aeronautics and Space Administration (NASA) has actively pursued metal additive manufacturing (AM) technologies for spaceflight applications since the late 2000s. AM offers transformative advantages in cost, schedule, part consolidation, and design flexibility. Among the various AM techniques, laser powder directed energy deposition (LP-DED) is particularly well suited for fabricating complex geometries with fine feature resolution. In propulsion systems that utilize high-pressure gaseous hydrogen—such as liquid hydrogen rocket engines—hydrogen environment embrittlement (HEE) presents a serious threat to material performance 1,2 . Mechanical property degradation under these conditions can compromise component reliability, especially under cyclic loading. To address this challenge, NASA developed NASA HR-1 (Hydrogen Resistant-1) as a solution for liquid rocket engine components operating in hydrogen-rich environments, using the LP-DED technique 3-9 . A key component in a liquid rocket engine is the exhaust nozzle, which is typically regeneratively cooled (regen) due to the high heat flux. NASA HR-1 was specifically developed for regen nozzle applications using hydrogen as a propellant, providing resistance to HEE, a critical issue for many materials. The AM version of NASA HR-1 was also formulated to achieve high ultimate tensile strength, along with high yield strength and ductility in this environment 5,6 . Low-cycle fatigue (LCF) is another important consideration in nozzle design, as components are expected to endure multiple starts and missions. Additionally, the LP-DED version of the alloy exhibits improved thermal conductivity compared to its wrought counterpart, which benefits nozzle cooling. Overall, NASA HR-1 offers an excellent balance of high strength, HEE resistance, LCF performance, thermal conductivity, and ductility to meet the demanding requirements of channel-cooled nozzles and other components used with hydrogen and other propellants. The LP-DED–processed NASA HR-1 requires several post-processing heat treatment steps to achieve the material properties desirable for its intended application 6 . These steps include stress relief, homogenization, solution annealing, and aging for precipitation hardening. The stress relief treatment mitigates residual stresses accumulated during the LP-DED process and minimizes the potential for distortion. Homogenization, a common step for AM materials, reduces elemental segregation and promotes recrystallization to develop a more equiaxed grain structure. The subsequent solution annealing treatment heats the part to a solid solution temperature to dissolve the undesirable η-phase that forms during cooling from homogenization, followed by rapid cooling to retain an η-phase–free microstructure. Finally, aging promotes precipitation of the strengthening γ′ phase in the alloy. The integration of compositional design and optimized thermal processing enables high-quality LP-DED NASA HR-1 components with excellent microstructural and mechanical stability. Improved chemical and microstructure homogeneity enhances ductility and fatigue resistance—both critical for safe and reliable operation in high-pressure hydrogen environments. NASA has successfully fabricated and hot-fire tested multiple subscale and full-scale channel wall nozzles using LP-DED NASA HR-1 5,6, 9-14 . These efforts included process refinements to support thin-wall construction and various channel geometries. Throughout development, several key observations emerged. After homogenization, the as-built columnar grain structure transforms into a fully equiaxed microstructure. However, subsequent treatments—such as solution annealing and aging—result in changes that are more difficult to track. The grain structure remains largely unchanged, and the γ′ precipitates, typically 5–10 nm in diameter, are beyond the resolution of scanning electron microscopy (SEM). While transmission electron microscopy (TEM) can resolve these fine precipitates, TEM sample preparation is time-consuming and difficult for LP-DED material. As an alternative, differential scanning calorimetry (DSC) offers a useful, qualitative approach to monitor precipitate evolution throughout different stages of heat treatment. The overall goal is to improve the understanding of how heat treatment affects the microstructure and mechanical performance of LP-DED NASA HR-1. This paper presents heat treatment design considerations, microstructural characterization, mechanical testing – including tensile and LCF testing in both air and hydrogen environments.

Superalloy↗

Structural Analysis and Optimization of a Composite Fan Blade for Future Aircraft Engine

This report addresses the structural analysis and optimization of a composite fan blade sized for a large aircraft engine. An existing baseline solid metallic fan blade was used as a starting point to develop a hybrid honeycomb sandwich construction with a polymer matrix composite face sheet and honeycomb aluminum core replacing the original baseline solid metallic fan model made of titanium. The focus of this work is to design the sandwich composite blade with the optimum number of plies for the face sheet that will withstand the combined pressure and centrifugal loads while the constraints are satisfied and the baseline aerodynamic and geometric parameters are maintained. To satisfy the requirements, a sandwich construction for the blade is proposed with composite face sheets and a weak core made of honeycomb aluminum material. For aerodynamic considerations, the thickness of the core is optimized whereas the overall blade thickness is held fixed so as to not alter the original airfoil geometry. Weight is taken as the objective function to be minimized by varying the core thickness of the blade within specified upper and lower bounds. Constraints are imposed on radial displacement limitations and ply failure strength. From the optimum design, the minimum number of plies, which will not fail, is back-calculated. The ply lay-up of the blade is adjusted from the calculated number of plies and final structural analysis is performed. Analyses were carried out by utilizing the OpenMDAO Framework, developed at NASA Glenn Research Center combining optimization with structural assessment.

Coroneos, Rula M.↗

Effective Pressure Law for the Intrinsic Formation Factor in Low Permeability Sandstones: EPL law for the formation factor

The effective pressure law for the intrinsic formation factor of low permeability sandstones from the Ordos Basin (northwest of China) was studied experimentally by measuring the electrical resistivity of brine saturated rock samples while cycling the pore and confining pressures, p p and p c . We used a 100,000 ppm NaCl solution so that the results could be directly interpreted in terms of the intrinsic formation factor F. The Response Surface method was used to construct a quadratic function of pp and pc fitting the experimental data, from which the coefficient α of the effective pressure law, p eff = p c – αp p , was determined. We found that the coefficient α generally had low values, mainly from 0.2 to 0.4, thus contradicting the theoretical prediction that α should be equal to 1 for scale-invariant properties, such as F, in linear elastic materials having a homogeneous solid matrix. Since the two underlying assumptions, linear elasticity and homogeneity of the solid matrix, are likely violated in reservoir rocks, we tried to assess their effects on α using simple analytical models, based on idealized geometries of the pore and solid phases. Analysis of these models suggests that non-linear elasticity associated with the formation of solid–solid contacts in the compressed rocks (e.g., during closure of rough cracks or crack-like pores along the grain boundaries), may be more effective in producing the low α values observed than inhomogeneity of the solid matrix.

58 GEOSCIENCES↗

Parameter Determination of the Non-Local Granular Fluidity Model for Wood Chips by Comparison to Well-Defined Experimental Flow Systems

Unlike simple liquids and gases, the bulk flow and transport of granular materials remain poorly understood by physicists and pose many problems for engineers in designing and operating bulk-solids handling equipment. Discrete element methods (DEM) are currently considered the state-of-the-art for simulating the flow of granular materials, but DEM is limited in system size to about a few million particles due to high computational costs, even when run on current high-performance computing architectures. Continuum models are needed to simulate the flows of bulk solids in industrial-scale vessels and equipment, e.g., grain silos and coal-ash disposal piles. The focus of this work is the so-called nonlocal granular fluidity (NLGF) model that has been previously shown to reproduce observed nonlocal behaviors that arise when granular phenomena occur on length scales that are near the scale of the system geometry, e.g., the jamming of hopper outlets and the stop-height of piles on inclines [PNAS, 110(17), 6730-6735]. We have implemented the NLGF constitutive model in OpenFOAM CFD software, performed simulations of well-defined flow systems, and compared the results to experimental data. Experimental systems include a ring-shear tester, pile formation, flow on an incline, and discharge of a hopper. The tested material was loblolly pine wood chips that were milled and sieved to a size range of roughly 0.05-0.25 inches in diameter. The NLGF model parameters were tuned to achieve reasonable agreement between simulation and experimental results. Further, we evaluate the mapping between measurable material properties (bulk friction angle, particle-particle friction, compressibility, grain diameter, etc.) with NLGF model parameters, some of which have direct analogs (friction parameters and grain diameter) while others are constructs of the model (nonlocal amplitude and timescale of fluidity evolution).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

X-ray fluorescence surface contaminant analyzer: A feasibility study

The bonding of liner material to the inner metal surfaces of solid rocket booster cases is adversely affected by minute amounts of impurities on the metal surface. Suitable non-destructive methods currently used for detecting these surface contaminants do not provide the means of identifying their elemental composition. The feasibility of using isotopic source excited energy dispersive X-ray fluorescence as a possible technique for elemental analysis of such contaminants is investigated. A survey is made of the elemental compositions of both D-6ac steel, a common construction material for the booster cases, and Conoco HD-2 grease, a common surface contamination. Source and detector choices that maximize signal to noise ratio in a Recessed Source Geometry are made. A Monte Carlo simulation is then made of the optimized device incorporating the latest available X-ray constants at the energy of the chosen source to determine the device's response to a D-6ac steel surface contained with Conoco HD-2 grease.

Eldridge, Hudson B.↗

Novel Modified Optical Fibers for High Temperature In-Situ Miniaturized Gas Sensors in Advanced Fossil Energy Systems

This report covers the technical progress on the program “Novel Modified Optical Fibers for High Temperature In-Situ Miniaturized Gas Sensors in Advanced Fossil Energy Systems”, funded by the National Energy Technology Laboratory of the U.S. Department of Energy, and performed by the Materials Science & Engineering and Electrical & Computer Engineering Departments at Virginia Tech, and summarizes technical progress from July 1st, 2005 –June 30th, 2014. The objective of this program was to develop novel fiber materials for high temperature gas sensors based on evanescent wave absorption in optical fibers. This project focused on two primary areas: the study of a sapphire photonic crystal fiber (SPCF) for operation at high temperature and long wavelengths, and a porous glass based fiber optic sensor for gas detection. The sapphire component of the project focused on the development of a sapphire photonic crystal fiber, modeling of the new structures, fabrication of the optimal structure, development of a long wavelength interrogation system, testing of the optical properties, and gas and temperature testing of the final sensor. The fabrication of the 6 rod SPCF gap bundle (diameter of 70μm) with a hollow core was successfully constructed with lead-in and lead-out 50μm diameter fiber along with transmission and gas detection testing. Testing of the sapphire photonic crystal fiber sensor capabilities with the developed long wavelength optical system showed the ability to detect CO 2 at or below 1000ppm at temperatures up to 1000°C. Work on the porous glass sensor focused on the development of a porous clad solid core optical fiber, a hollow core waveguide, gas detection capabilities at room and high temperature, simultaneous gas species detection, suitable joining technologies for the lead-in and lead-out fibers and the porous sensor, sensor system sensitivity improvement, signal processing improvement, relationship between pore structure and fiber geometry to optical properties, and the development of a sensor packaging prototype for laboratory testing. Analysis and experiments determined that a bonding technique using a CO 2 laser is the most suitable joining technique. Pore morphology alteration showed that transmission improved with increasing annealing temperature (producing smaller pores), while the sensor response time increased and the mechanical strength decreased with increasing annealing temperature. Software was developed for data acquisition and signal processing to collect and interpret spectral gas absorption data. Gas detection on porous glass sensors was completed and the detection limit was evaluated using acetylene and was found to be around 1- 200ppm. A complete materials package for porous glass sensors was manufactured for testing.

36 MATERIALS SCIENCE↗

The implementation of the graphics of program EAGLE: A numerical grid generation code on NASA Langley SNS computer system

Program EAGLE (Eglin Arbitrary Geometry Implicit Euler) Numerical Grid Generation System is a composite (multi-block) algebraic or elliptic grid generation system designed to discretize the domain in and/or around any arbitrarily shaped three dimensional regions. This system combines a boundary conforming surface generation scheme and includes plotting routines designed to take full advantage of the DISSPLA Graphics Package (Version 9.0). Program EAGLE is written to compile and execute efficiently on any Cray machine with or without solid state disk (SSD) devices. Also, the code uses namelist inputs which are supported by all Cray machines using the FORTRAN compiler CFT77. The namelist inputs makes it easier for the user to understand the inputs and operation of Program EAGLE. EAGLE's numerical grid generator is constructed in the following form: main program, EGG (executive routine); subroutine SURFAC (surface generation routine); subroutine GRID (grid generation routine); and subroutine GRDPLOT (grid plotting routines). The EAGLE code was modified to use on the NASA-LaRC SNS computer (Cray 2S) system. During the modification a conversion program was developed for the output data of EAGLE's subroutine GRID to permit the data to be graphically displayed by IRIS workstations, using Plot3D. The code of program EAGLE was modified to make operational subroutine GRDPLOT (using DI-3000 Graphics Software Packages) on the NASA-LaRC SNS Computer System. How to implement graphically, the output data of subroutine GRID was determined on any NASA-LaRC graphics terminal that has access to the SNS Computer System DI-300 Graphics Software Packages. A Quick Reference User Guide was developed for the use of program EAGLE on the NASA-LaRC SNS Computer System. One or more application program(s) was illustrated using program EAGLE on the NASA LaRC SNS Computer System, with emphasis on graphics illustrations.

Houston, Johnny L.↗

Non-Reflecting Regions for Finite Difference Methods in Modeling of Elastic Wave Propagation in Plates

Solution of the wave equation using techniques such as finite difference or finite element methods can model elastic wave propagation in solids. This requires mapping the physical geometry into a computational domain whose size is governed by the size of the physical domain of interest and by the required resolution. This computational domain, in turn, dictates the computer memory requirements as well as the calculation time. Quite often, the physical region of interest is only a part of the whole physical body, and does not necessarily include all the physical boundaries. Reduction of the calculation domain requires positioning an artificial boundary or region where a physical boundary does not exist. It is important however that such a boundary, or region, will not affect the internal domain, i.e., it should not cause reflections that propagate back into the material. This paper concentrates on the issue of constructing such a boundary region.

Kishoni, Doron↗

Tunable and Robust Optical and Structural Properties of a Cooperative Squaraine-Dye Aggregate-DNA DX-DAE Tile System

Molecular excitons, which are excitations delocalized over multiple dyes in a wavelike manner, are of interest for a wide range of applications, including quantum information science. Numerous studies have templated a variety of synthetic dyes via a DNA scaffold to induce dye aggregation to create molecular excitons upon photoexcitation. Dye aggregate optical properties are critically dependent on relative dye geometry and local environment; therefore, an understanding of dye-dye and DNA-dye interactions is critical for advancing toward more complex DNA-dye systems. The extensively studied DNA Holliday junction (HJ) and less-studied double-crossover (DX) tile motif are fundamental test beds for designing complex and ultimately modular DNA-dye architectures. Here, we report the first study of single-linked squaraine dye aggregation and exciton delocalization on a larger and more stable (compared with the HJ) DX tile motif. We first highlight a few DNA-dye constructs that support single dyes and aggregates with distinct optical properties that are both tunable—through sample design, buffer conditions, and heat treatment—and robust to environment changes, including transfer to solid phase. Next, we assess several experimental and design considerations that demonstrate directed dye-driven assembly of a novel double-tile DNA configuration. Our results demonstrate that single-linked squaraine dyes templated to DX tiles provide a viable research path to design and evaluate dye aggregate networks that support exciton delocalization. We include herein the first report of exciton delocalization in the solid phase in a DNA-dye construct. Additionally, our findings indicate that dye aggregation impacts the assembly of the DNA-dye construct, and, in some cases, thereby cooperates with the DNA to determine a final robust system configuration. Finally, we show that a controlled annealing schedule can be employed to promote the homogeneous assembly of DNA-dye constructs. The findings in this study contribute to the understanding of DNA-dye systems and the relevant factors involved in their directed assembly to achieve specific constructs with desirable properties.

36 MATERIALS SCIENCE↗

Unsupervised Learning Based Interaction Force Model for Nonspherical Particles in Incompressible Flows

This project provides a neural network-based interaction force model for gas-solid flows from low to intermediate Reynolds numbers and concentration, which can be linked to MFiX-DEM. We have constructed a database of the interaction force between the irregular-shaped particles using a spherical harmonic method and the fluid phase based on the particle-resolved direct numerical simulation (PR-DNS) with immersed boundary-based gas kinetic scheme. Unsupervised learning method, i.e., variational auto-encoder (VAE) has been applied to extract the primitive shape factors determining the drag force, lifting forces, and torque. The interaction force model has been trained and validated with a simple but effective multi-layer feed-forward neural network: multi-layer perceptron (MLP), which will be concatenated after the encoder of the previously trained VAE for geometry feature extraction for single, irregular particles. We have trained transpose convolutional neural networks with the PR-DNS data to predict the velocity and pressure gradient of the single particle systems and utilized them to calculate drag force of multi-particle systems. This model can provide high computational efficiency because it does not require collecting multiparticle system data from PR-DNS.

99 GENERAL AND MISCELLANEOUS↗