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At least 271 records · Page 15

Graphene as a hexagonal 2-lattice: Evaluation of the in-plane material constants for the linear theory. A multiscale approach

Continuum modeling of free-standing graphene monolayer, viewed as a two dimensional 2-lattice, requires specification of the components of the shift vector that acts as an auxiliary variable. If only in-plane motions are considered, the energy depends on an in-plane strain measure and the shift vector. The assumption of geometrical and material linearity leads to quadratic energy terms with respect to the shift vector, the strain tensor, and their combinations. Graphene's hexagonal symmetry reduces the number of independent moduli then to four. We evaluate these four material parameters using molecular calculations and the adaptive intermolecular reactive empirical bond order potential and compare them with standard linear elastic constitutive modeling. The results of our calculations show that the predicted values are in reasonable agreement with those obtained solely from our molecular calculations as well as those from the literature. To the best of our knowledge, this is the first attempt to measure mechanical properties when graphene is modeled as a hexagonal 2-lattice. This work targets at the continuum scale when the insight measurements come from finer scales using atomistic simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An analysis of finite-difference and finite-volume formulations of conservation laws

Finite-difference and finite-volume formulations are analyzed in order to clear up the confusion concerning their application to the numerical solution of conservation laws. A new coordinate-free formulation of systems of conservation laws is developed, which clearly distinguishes the role of physical vectors from that of algebraic vectors which characterize the system. The analysis considers general types of equations--potential, Euler, and Navier-Stokes. Three-dimensional unsteady flows with time-varying grids are described using a single, consistent nomeclature for both formulations. Grid motion due to a non-inertial reference frame as well as flow adaptation is covered. In comparing the two formulations, it is found useful to distinguish between differences in numerical methods and differences in grid definition. The former plays a role for non-Cartesian grids, and results in only cosmetic differences in the manner in which geometric terms are handled. The differences in grid definition for the two formulations is found to be more important, since it affects the manner in which boundary conditions, zonal procedures, and grid singularities are handled at computational boundaries. The proper interpretation of strong and weak conservation-law forms for quasi-one-dimensional and axisymmetric flows is brought out.

Vinokur, Marcel↗

An analysis of finite-difference and finite-volume formulations of conservation laws

Finite-difference and finite-volume formulations are analyzed in order to clear up the confusion concerning their application to the numerical solution of conservation laws. A new coordinate-free formulation of systems of conservation laws is developed, which clearly distinguishes the role of physical vectors from that of algebraic vectors which characterize the system. The analysis considers general types of equations: potential, Euler, and Navier-Stokes. Three-dimensional unsteady flows with time-varying grids are described using a single, consistent nomenclature for both formulations. Grid motion due to a non-inertial reference frame as well as flow adaptation is covered. In comparing the two formulations, it is found useful to distinguish between differences in numerical methods and differences in grid definition. The former plays a role for non-Cartesian grids, and results in only cosmetic differences in the manner in which geometric terms are handled. The differences in grid definition for the two formulations is found to be more important, since it affects the manner in which boundary conditions, zonal procedures, and grid singularities are handled at computational boundaries. The proper interpretation of strong and weak conservation-law forms for quasi-one-dimensional and axisymmetric flows is brought out.

Vinokur, Marcel↗

Progress in Grid Generation: From Chimera to DRAGON Grids

Hybrid grids, composed of structured and unstructured grids, combines the best features of both. The chimera method is a major stepstone toward a hybrid grid from which the present approach is evolved. The chimera grid composes a set of overlapped structured grids which are independently generated and body-fitted, yielding a high quality grid readily accessible for efficient solution schemes. The chimera method has been shown to be efficient to generate a grid about complex geometries and has been demonstrated to deliver accurate aerodynamic prediction of complex flows. While its geometrical flexibility is attractive, interpolation of data in the overlapped regions - which in today's practice in 3D is done in a nonconservative fashion, is not. In the present paper we propose a hybrid grid scheme that maximizes the advantages of the chimera scheme and adapts the strengths of the unstructured grid while at the same time keeps its weaknesses minimal. Like the chimera method, we first divide up the physical domain by a set of structured body-fitted grids which are separately generated and overlaid throughout a complex configuration. To eliminate any pure data manipulation which does not necessarily follow governing equations, we use non-structured grids only to directly replace the region of the arbitrarily overlapped grids. This new adaptation to the chimera thinking is coined the DRAGON grid. The nonstructured grid region sandwiched between the structured grids is limited in size, resulting in only a small increase in memory and computational effort. The DRAGON method has three important advantages: (1) preserving strengths of the chimera grid; (2) eliminating difficulties sometimes encountered in the chimera scheme, such as the orphan points and bad quality of interpolation stencils; and (3) making grid communication in a fully conservative and consistent manner insofar as the governing equations are concerned. To demonstrate its use, the governing equations are discretized using the newly proposed flux scheme, AUSM+, which will be briefly described herein. Numerical tests on representative 2D inviscid flows are given for demonstration. Finally, extension to 3D is underway, only paced by the availability of the 3D unstructured grid generator.

Liou, Meng-Sing↗

Numerical relativity in spherical coordinates: A new dynamical spacetime and general relativistic MHD evolution framework for the Einstein Toolkit

We present SphericalNR, a new framework for the publicly available Einstein Toolkit that numerically solves the Einstein field equations coupled to the equations of general relativistic magnetohydrodynamic (GRMHD) in a 3+1 split of spacetime in spherical coordinates without symmetry assumptions. The spacetime evolution is performed using reference-metric versions of either the Baumgarte-Shapiro-Shibata-Nakamura equations or the fully covariant and conformal Z4 system with constraint damping. We have developed a reference-metric version of the Valencia formulation of GRMHD with a vector potential method, guaranteeing the absence of magnetic monopoles during the evolution. In our framework, every dynamical field (both spacetime and matter) is evolved using its components in an orthonormal basis with respect to the spherical reference metric. Furthermore, all geometric information about the spherical coordinate system is encoded in source terms appearing in the evolution equations. This allows for the straightforward extension of Cartesian high-resolution shock-capturing finite volume codes to use spherical coordinates with our framework. To this end, we have adapted GRHydro, a Cartesian finite volume GRMHD code already available in the Einstein Toolkit, to use spherical coordinates. We present the full evolution equations of the framework, as well as details of its implementation in the Einstein Toolkit. Finally, we validate SphericalNR by demonstrating it passes a variety of challenging code tests in static and dynamical spacetimes.

79 ASTRONOMY AND ASTROPHYSICS↗

Discovering the Whole by the Coarse: A topological paradigm for data analysis

The increasing interest in big data applications is ushering in a large effort in seeking new, efficient, and adapted data models to reduce complexity, while preserving maximal intrinsic information. Graph-based models have recently been getting a lot of attention on account of their intuitive and direct connection to the data. The cost of these models, however, is to some extent giving up geometric insight as well as algebraic flexibility. Topology, as an intermediate analysis medium, focuses on coarse structures of an object/signal in general. It affords a formalism of transitioning from a local to a global description of an object, while providing significant information, which respects the local structure of measurements. It may also support a global visualization (e.g., data variation trends) and enhances the understanding of the underlying phenomenon. Throughout this article, measurements may be considered proximal in various ways, depending on the specific application, and the selected proximity metrics are subsequently used in the construction of a graph structure, thus highlighting various groups of neighboring data. As described later, these groups, often based on proximity criteria, are represented by n-simplices, where n + 1 corresponds to the number of points in an associated group. Collectively, they form what is (and will be throughout) referred to as a simplicial complex, a special representation of a topological space. We find the key advantage of computational topology is its inherently algebraic structure on the basic elements of the resulting graph-like structure.

97 MATHEMATICS AND COMPUTING↗

Two Axis Pointing System (TAPS) attitude acquisition, determination, and control

The Two Axis Pointing System (TAPS) is a 2 axis gimbal system designed to provide fine pointing of Space Transportation System (STS) borne instruments. It features center-of-mass instrument mounting and will accommodate instruments of up to 1134 kg (2500 pounds) which fit within a 1.0 by 1.0 by 4.2 meter (40 by 40 by 166 inch) envelope. The TAPS system is controlled by a microcomputer based Control Electronics Assembly (CEA), a Power Distribution Unit (PDU), and a Servo Control Unit (SCU). A DRIRU-II inertial reference unit is used to provide incremental angles for attitude propagation. A Ball Brothers STRAP star tracker is used for attitude acquisition and update. The theory of the TAPS attitude determination and error computation for the Broad Band X-ray Telescope (BBXRT) are described. The attitude acquisition is based upon a 2 star geometric solution. The acquisition theory and quaternion algebra are presented. The attitude control combines classical position, integral and derivative (PID) control with techniques to compensate for coulomb friction (bias torque) and the cable harness crossing the gimbals (spring torque). Also presented is a technique for an adaptive bias torque compensation which adjusts to an ever changing frictional torque environment. The control stability margins are detailed, with the predicted pointing performance, based upon simulation studies. The TAPS user interface, which provides high level operations commands to facilitate science observations, is outlined.

Azzolini, John D.↗

Situation assessment in the Paladin tactical decision generation system

Paladin is a real-time tactical decision generator for air combat engagements. Paladin uses specialized knowledge-based systems and other Artificial Intelligence (AI) programming techniques to address the modern air combat environment and agile aircraft in a clear and concise manner. Paladin is designed to provide insight into both the tactical benefits and the costs of enhanced agility. The system was developed using the Lisp programming language on a specialized AI workstation. Paladin utilizes a set of air combat rules, an active throttle controller, and a situation assessment module that have been implemented as a set of highly specialized knowledge-based systems. The situation assessment module was developed to determine the tactical mode of operation (aggressive, defensive, neutral, evasive, or disengagement) used by Paladin at each decision point in the air combat engagement. Paladin uses the situation assessment module; the situationally dependent modes of operation to more accurately represent the complex decision-making process of human pilots. This allows Paladin to adapt its tactics to the current situation and improves system performance. Discussed here are the details of Paladin's situation assessment and modes of operation. The results of simulation testing showing the error introduced into the situation assessment module due to estimation errors in positional and geometric data for the opponent aircraft are presented. Implementation issues for real-time performance are discussed and several solutions are presented, including Paladin's use of an inference engine designed for real-time execution.

Mcmanus, John W.↗

TU-C-17A-04: BEST IN PHYSICS (THERAPY) - A Supervised Framework for Automatic Contour Assessment for Radiotherapy Planning of Head- Neck Cancer

Purpose: Precise contour delineation of tumor targets and critical structures from CT simulations is essential for accurate radiotherapy (RT) treatment planning. However, manual and automatic delineation processes can be error prone due to limitations in imaging techniques and individual anatomic variability. Tedious and laborious manual verification is hence needed. This study develops a general framework for automatically assessing RT contours for head-neck cancer patients using geometric attribute distribution models (GADMs). Methods: Geometric attributes (centroid and volume) were computed from physician-approved RT contours of 29 head-neck patients. Considering anatomical correlation between neighboring structures, the GADM for each attribute was trained to characterize intra- and interpatient structure variations using principal component analysis. Each trained GADM was scalable and deformable, but constrained by the principal attribute variations of the training contours. A new hierarchical model adaptation algorithm was utilized to assess the RT contour correctness for a given patient. Receiver operating characteristic (ROC) curves were employed to evaluate and tune system parameters for the training models. Results: Experiments utilizing training and non-training data sets with simulated contouring errors were conducted to validate the framework performance. Promising assessment results of contour normality/abnormality for the training contour-based data were achieved with excellent accuracy (0.99), precision (0.99), recall (0.83), and F-score (0.97), while corresponding values of 0.84, 0.96, 0.83, and 0.9 were achieved for the non-training data. Furthermore, the areas under the ROC curves were above 0.9, validating the accuracy of this test. Conclusion: The proposed framework can reliably identify contour normality/abnormality based upon intra- and inter-structure constraints derived from clinically-approved contours. It also allows physicians to analytically determine the system parameters to fit various clinic requirements (e.g. as-low-as-possible false positives). It has great potential for improving RT work flow. More geometric attributes and training sets will be investigated to improve framework performance in the future.

60 APPLIED LIFE SCIENCES↗

An Adaptable N‐Heterocyclic Carbene Macrocycle Hosting Copper in Three Oxidation States

Abstract A neutral hybrid macrocycle with two trans ‐positioned N‐heterocyclic carbenes (NHCs) and two pyridine donors hosts copper in three oxidation states (+I–+III) in a series of structurally characterized complexes ( 1 – 3 ). Redox interconversion of [LCu] +/2+/3+ is electrochemically (quasi)reversible and occurs at moderate potentials ( E 1/2 =−0.45 V and +0.82 V (vs. Fc/Fc + )). A linear C NHC ‐Cu‐C NHC arrangement and hemilability of the two pyridine donors allows the ligand to adapt to the different stereoelectronic and coordination requirements of Cu I versus Cu II /Cu III . Analytical methods such as NMR, UV/Vis, IR, electron paramagnetic resonance, and Cu Kβ high‐energy‐resolution fluorescence detection X‐ray absorption spectroscopies, as well as DFT calculations, give insight into the geometric and electronic structures of the complexes. The XAS signatures of 1 – 3 are textbook examples for Cu I , Cu II , and Cu III species. Facile 2‐electron interconversion combined with the exposure of two basic pyridine N sites in the reduced Cu I form suggest that [LCu] +/2+/3+ may operate in catalysis via coupled 2 e − /2 H + transfer.

Liu, Yang↗

Ultrasound viscoelasticity assessment using an adaptive torsional shear wave propagation method

Purpose: Different approaches have been used in dynamic elastography to assess mechanical properties of biological tissues. Most techniques are based on a simple inversion based on the measurement of the shear wave speed to assess elasticity, whereas some recent strategies use more elaborated analytical or finite element method (FEM) models. In this study, a new method is proposed for the quantification of both shear storage and loss moduli of confined lesions, in the context of breast imaging, using adaptive torsional shear waves (ATSWs) generated remotely with radiation pressure. Methods: A FEM model was developed to solve the inverse wave propagation problem and obtain viscoelastic properties of interrogated media. The inverse problem was formulated and solved in the frequency domain and its robustness to noise and geometric constraints was evaluated. The proposed model was validated in vitro with two independent rheology methods on several homogeneous and heterogeneous breast tissue-mimicking phantoms over a broad range of frequencies (up to 400 Hz). Results: Viscoelastic properties matched benchmark rheology methods with discrepancies of 8%–38% for the shear modulus G′ and 9%–67% for the loss modulus G″. The robustness study indicated good estimations of storage and loss moduli (maximum mean errors of 19% on G′ and 32% on G″) for signal-to-noise ratios between 19.5 and 8.5 dB. Larger errors were noticed in the case of biases in lesion dimension and position. Conclusions: The ATSW method revealed that it is possible to estimate the viscoelasticity of biological tissues with torsional shear waves when small biases in lesion geometry exist.

60 APPLIED LIFE SCIENCES↗

Numerical investigation of sound transmission through double wall cylinders with respect to active noise control

Market pressure for more fuel efficient air travel has led to increased use of turboprop and higher bypass turbofan engines. The low frequency components of propeller, jet and boundary layer noise are difficult to attenuate with conventional passive techniques. Weight and geometric restrictions for sound absorbing meterials limit the amount and type of treatment that may be applied. An active noise control (ANC) method is providing to be an attractive alternative. The approach taken in this paper uses a numerical finite/boundary element method (FEM/BEM) that may be easilty adapted to arbitrary geometries. A double walled cylinder is modeled using commercially available software. The outer shell is modeled as an aluminum cylinder, similar to that of aircraft skins. The inner shell is modeled as a composite material representative of a lightweight, stiff trim panel. Two different inner shell materials are used. The first is representative of current trim structure, the second a much stiffer composite. The primary source is generated by an exterior acoustic monopole. Control fields are generated using normal force inputs to the inner cylindrical shell. A linear least mean square (LMS) algorithm is used to determine amplitudes of control forces that minimize the interior acoustic field. Coupling of acoustic and structural modes and noise reductions are discussed for each of the inner shell materials.

Coats, T. J.↗

Code Verification and Solution Verification framework in pin-resolved neutron transport code MPACT

Program verification in scientific computing encompasses the application of formal and mathematical techniques to a scientific computing code for its credibility, accuracy, and validity. Code Verification identifies bugs and performance issues in the software development stage. Solution Verification assesses the applicability of the code and the accuracy of the solution to problems of interest. Both activities utilize application cases and quantify the error against prescribed acceptance criteria. However, simply executing more application cases does not guarantee stronger or more comprehensive credibility. Here, we establish a verification framework that involves Code Verification and Solution Verification, both of which work together such that the overarching goal of “converge to the correct answer for the intended application” can be reasonably inferred. The application of such a verification framework is demonstrated using the pin-resolved neutron transport code MPACT, where standard unit tests and regression tests are covered, and where the Method of Exact Solutions and the Method of Manufactured Solutions are successfully used. Additionally, the applicability of Method of Manufactured Solutions is extended to the OECD/NEA C5G7 benchmark problems of practical material and geometric configurations. Solution Verification activities are demonstrated on a practical hierarchy of application models of increasing complexity ranging from 2D pin cell problems to 3D assembly problems. The convergence behavior and rate of convergence with respect to each individual variable are studied and provided. This framework can be adapted broadly to other fields involving scientific computing codes.

97 MATHEMATICS AND COMPUTING↗

A generalized deep learning approach for local structure identification in molecular simulations

Identifying local structure in molecular simulations is of utmost importance. The most common existing approach to identify local structure is to calculate some geometrical quantity referred to as an order parameter. In simple cases order parameters are physically intuitive and trivial to develop (e.g., ion-pair distance), however in most cases, order parameter development becomes a much more difficult endeavor (e.g., crystal structure identification). Using ideas from computer vision, we adapt a specific type of neural network called a PointNet to identify local structural environments in molecular simulations. A primary challenge in applying machine learning techniques to simulation is selecting the appropriate input features. This challenge is system-specific and requires significant human input and intuition. In contrast, our approach is a generic framework that requires no system-specific feature engineering and operates on the raw output of the simulations, i.e., atomic positions. We demonstrate the method on crystal structure identification in Lennard-Jones (four different phases), water (eight different phases), and mesophase (six different phases) systems. The method achieves as high as 99.5% accuracy in crystal structure identification. The method is applicable to heterogeneous nucleation and it can even predict the crystal phases of atoms near external interfaces. We demonstrate the versatility of our approach by using our method to identify surface hydrophobicity based solely upon positions and orientations of surrounding water molecules. Our results suggest the approach will be broadly applicable to many types of local structure in simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimal design of composite hip implants using NASA technology

Using an adaptation of NASA software, we have investigated the use of numerical optimization techniques for the shape and material optimization of fiber composite hip implants. The original NASA inhouse codes, were originally developed for the optimization of aerospace structures. The adapted code, which was called OPORIM, couples numerical optimization algorithms with finite element analysis and composite laminate theory to perform design optimization using both shape and material design variables. The external and internal geometry of the implant and the surrounding bone is described with quintic spline curves. This geometric representation is then used to create an equivalent 2-D finite element model of the structure. Using laminate theory and the 3-D geometric information, equivalent stiffnesses are generated for each element of the 2-D finite element model, so that the 3-D stiffness of the structure can be approximated. The geometric information to construct the model of the femur was obtained from a CT scan. A variety of test cases were examined, incorporating several implant constructions and design variable sets. Typically the code was able to produce optimized shape and/or material parameters which substantially reduced stress concentrations in the bone adjacent of the implant. The results indicate that this technology can provide meaningful insight into the design of fiber composite hip implants.

Blake, T. A.↗

Combining different 3-D global and regional seismic wave propagation solvers towards box tomography in the deep Earth

SUMMARY In previous publications, we presented a general framework, which we called ‘box tomography’, that allows the coupling of any two different numerical seismic wave propagation solvers, respectively outside and inside a target region, or ‘box’. The goal of such hybrid wavefield computations is to reduce the cost of computations in the context of full-waveform inversion for structure within the target region, when sources and/or receivers are located at large distances from the box. Previously, we had demonstrated this approach with sources and receivers outside the target region in a 2-D acoustic spherical earth model, and demonstrated and applied this methodology in the 3-D spherical elastic Earth in a continental scale inversion in which all stations were inside the target region. Here we extend the implementation of the approach to the case of a 3-D global elastic earth model in the case where both sources and stations are outside the box. We couple a global 3-D solver, SPECFEM3D_GLOBE, for the computation of the wavefield and Green’s functions in a reference 3-D model, with a regional 3-D solver, RegSEM, for the computation of the wavefield within the box, by means of time-reversal mirrors. We briefly review key theoretical aspects, showing in particular how only the displacement is needed to be stored at the boundary of the box. We provide details of the practical implementation, including the geometrical design of the mirrors, how we deal with different sizes of meshes in the two solvers, and how we address memory-saving through the use of B-spline compression of the recorded wavefield on the mirror. The proposed approach is numerically efficient but also versatile, since adapting it to other solvers is straightforward and does not require any changes in the solver codes themselves, as long as the displacement can be recovered at any point in time and space. We present benchmarks of the hybrid computations against direct computations of the wavefield between a source and an array of stations in a realistic geometry centred in the Yellowstone region, with and without a hypothetical plume within the ‘box’, and with a 1-D or a 3-D background model, down to a period of 20 s. The ultimate goal of this development is for applications in the context of imaging of remote target regions in the deep mantle, such as, for example, Ultra Low Velocity Zones.

Geochemistry & Geophysics↗

Evaluation of Separation Mechanism Design for the Orion/Ares Launch Vehicle

As a part of the preliminary design work being performed for the Orion vehicle, the Orion to Spacecraft Adaptor (SA) separation mechanism was analyzed and sized, with findings presented here. Sizing is based on worst case abort condition as a result of an anomaly driving the launch vehicle engine thrust vector control hard-over causing a severe vehicle pitch over. This worst-case scenario occurs just before Upper Stage Main Engine Cut-Off when the vehicle is the lightest and the damping effect due to propellant slosh has been reduced to a minimum. To address this scenario and others, two modeling approaches were invoked. The first approach was a detailed Simulink model to quickly assess the Service Module Engine nozzle to SA clearance for a given separation mechanism. The second approach involved the generation of an Automatic Dynamic Analysis of Mechanical Systems (ADAMS) model to assess secondary effects due to mass centers of gravity that were slightly off the vehicle centerline. It also captured any interference between the Solar Arrays and the Spacecraft Adapter. A comparison of modeling results and accuracy are discussed. Most notably, incorporating a larger SA flange diameter allowed for a natural separation of the Orion and its engine nozzle even at relatively large pitch rates minimizing the kickoff force. Advantages and disadvantages of the Simulink model vs. a full geometric ADAMS model are discussed as well.

Konno, Kevin E.↗

Evaluation of Separation Mechanism Design for the Orion/Ares Launch Vehicle

As a part of the preliminary design work being performed for the Orion vehicle, the Orion to Spacecraft Adaptor (SA) separation mechanism mechanism was analyzed and sized, with findings presented here. Sizing is based on worst case abort condition as a result of an anomaly driving the launch vehicle engine thrust vector control hard-over causing a severe vehicle pitch over. This worst case scenario occurs just before Upper Stage Main Engine Cut-Off (MECO) when the vehicle is the lightest and the damping effect due to propellant slosh has been reduced to a minimum. To address this scenario and others, two modeling approaches were invoked. The first approach was a detailed Simulink model to quickly assess the Service Module Engine nozzle to SA clearance for a given separation mechanism. The second approach involved the generation of an Automatic Dynamic Analysis of Mechanical Systems (ADAMS) model to assess secondary effects due to mass centers of gravity that were slightly off the vehicle centerline. It also captured any interference between the Solar Arrays and the Spacecraft Adapter. A comparison of modeling results and accuracy are discussed. Most notably, incorporating a larger SA flange diameter allowed for a natural separation of the Orion and its engine nozzle even at relatively large pitch rates minimizing the kickoff force. Advantages and disadvantages of the Simulink model vs. a full geometric ADAMS model are discussed as well.

Konno, Kevin E.↗