Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo Temperature Basin Paving and Molecular Tailoring Approaches benchmarked by full MP2 calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahu, Nityananda; Gadre, Shridhar R.; Bandyopadhyay, Pradipta

We report new global minimum candidate structures for the (H2O)25 cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving (MCTBP) sampling of the cluster’s Potential Energy Surface (PES) with the Effective Fragment Potential (EFP), subsequent geometry optimization using the Molecular Tailoring fragmentation Approach (MTA) and final refinement at the second order Møller Plesset perturbation (MP2) level of theory. The MTA geometry optimizations usedmore » between 14 and 18 main fragments with maximum sizes between 11 and 14 water molecules and average size of 10 water molecules, whose energies and gradients were computed at the MP2 level. The MTA-MP2 optimized geometries were found to be quite close (within < 0.5 kcal/mol) to the ones obtained from the MP2 optimization of the whole cluster. The grafting of the MTA-MP2 energies yields electronic energies that are within < 5×10-4 a.u. from the MP2 results for the whole cluster while preserving their energy order. The MTA-MP2 method was also found to reproduce the MP2 harmonic vibrational frequencies in both the HOH bending and the OH stretching regions.« less

Adjoint Algorithm for CAD-Based Shape Optimization Using a Cartesian Method

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.

2004-01-01

Adjoint solutions of the governing flow equations are becoming increasingly important for the development of efficient analysis and optimization algorithms. A well-known use of the adjoint method is gradient-based shape optimization. Given an objective function that defines some measure of performance, such as the lift and drag functionals, its gradient is computed at a cost that is essentially independent of the number of design variables (geometric parameters that control the shape). More recently, emerging adjoint applications focus on the analysis problem, where the adjoint solution is used to drive mesh adaptation, as well as to provide estimates of functional error bounds and corrections. The attractive feature of this approach is that the mesh-adaptation procedure targets a specific functional, thereby localizing the mesh refinement and reducing computational cost. Our focus is on the development of adjoint-based optimization techniques for a Cartesian method with embedded boundaries.12 In contrast t o implementations on structured and unstructured grids, Cartesian methods decouple the surface discretization from the volume mesh. This feature makes Cartesian methods well suited for the automated analysis of complex geometry problems, and consequently a promising approach to aerodynamic optimization. Melvin et developed an adjoint formulation for the TRANAIR code, which is based on the full-potential equation with viscous corrections. More recently, Dadone and Grossman presented an adjoint formulation for the Euler equations. In both approaches, a boundary condition is introduced to approximate the effects of the evolving surface shape that results in accurate gradient computation. Central to automated shape optimization algorithms is the issue of geometry modeling and control. The need to optimize complex, "real-life" geometry provides a strong incentive for the use of parametric-CAD systems within the optimization procedure. In previous work, we presented an effective optimization framework that incorporates a direct-CAD interface. In this work, we enhance the capabilities of this framework with efficient gradient computations using the discrete adjoint method. We present details of the adjoint numerical implementation, which reuses the domain decomposition, multigrid, and time-marching schemes of the flow solver. Furthermore, we explain and demonstrate the use of CAD in conjunction with the Cartesian adjoint approach. The final paper will contain a number of complex geometry, industrially relevant examples with many design variables to demonstrate the effectiveness of the adjoint method on Cartesian meshes.

Computational Optimization of a Natural Laminar Flow Experimental Wing Glove

NASA Technical Reports Server (NTRS)

Hartshom, Fletcher

2012-01-01

Computational optimization of a natural laminar flow experimental wing glove that is mounted on a business jet is presented and discussed. The process of designing a laminar flow wing glove starts with creating a two-dimensional optimized airfoil and then lofting it into a three-dimensional wing glove section. The airfoil design process does not consider the three dimensional flow effects such as cross flow due wing sweep as well as engine and body interference. Therefore, once an initial glove geometry is created from the airfoil, the three dimensional wing glove has to be optimized to ensure that the desired extent of laminar flow is maintained over the entire glove. TRANAIR, a non-linear full potential solver with a coupled boundary layer code was used as the main tool in the design and optimization process of the three-dimensional glove shape. The optimization process uses the Class-Shape-Transformation method to perturb the geometry with geometric constraints that allow for a 2-in clearance from the main wing. The three-dimensional glove shape was optimized with the objective of having a spanwise uniform pressure distribution that matches the optimized two-dimensional pressure distribution as closely as possible. Results show that with the appropriate inputs, the optimizer is able to match the two dimensional pressure distributions practically across the entire span of the wing glove. This allows for the experiment to have a much higher probability of having a large extent of natural laminar flow in flight.

Optimizing the Entrainment Geometry of a Dry Powder Inhaler: Methodology and Preliminary Results.

PubMed

Kopsch, Thomas; Murnane, Darragh; Symons, Digby

2016-11-01

For passive dry powder inhalers (DPIs) entrainment and emission of the aerosolized drug dose depends strongly on device geometry and the patient's inhalation manoeuvre. We propose a computational method for optimizing the entrainment part of a DPI. The approach assumes that the pulmonary delivery location of aerosol can be determined by the timing of dose emission into the tidal airstream. An optimization algorithm was used to iteratively perform computational fluid dynamic (CFD) simulations of the drug emission of a DPI. The algorithm seeks to improve performance by changing the device geometry. Objectives were to achieve drug emission that was: A) independent of inhalation manoeuvre; B) similar to a target profile. The simulations used complete inhalation flow-rate profiles generated dependent on the device resistance. The CFD solver was OpenFOAM with drug/air flow simulated by the Eulerian-Eulerian method. To demonstrate the method, a 2D geometry was optimized for inhalation independence (comparing two breath profiles) and an early-bolus delivery. Entrainment was both shear-driven and gas-assisted. Optimization for a delay in the bolus delivery was not possible with the chosen geometry. Computational optimization of a DPI geometry for most similar drug delivery has been accomplished for an example entrainment geometry.

Full space device optimization for solar cells.

PubMed

Baloch, Ahmer A B; Aly, Shahzada P; Hossain, Mohammad I; El-Mellouhi, Fedwa; Tabet, Nouar; Alharbi, Fahhad H

2017-09-20

Advances in computational materials have paved a way to design efficient solar cells by identifying the optimal properties of the device layers. Conventionally, the device optimization has been governed by single or double descriptors for an individual layer; mostly the absorbing layer. However, the performance of the device depends collectively on all the properties of the material and the geometry of each layer in the cell. To address this issue of multi-property optimization and to avoid the paradigm of reoccurring materials in the solar cell field, a full space material-independent optimization approach is developed and presented in this paper. The method is employed to obtain an optimized material data set for maximum efficiency and for targeted functionality for each layer. To ensure the robustness of the method, two cases are studied; namely perovskite solar cells device optimization and cadmium-free CIGS solar cell. The implementation determines the desirable optoelectronic properties of transport mediums and contacts that can maximize the efficiency for both cases. The resulted data sets of material properties can be matched with those in materials databases or by further microscopic material design. Moreover, the presented multi-property optimization framework can be extended to design any solid-state device.

Experimental Investigation of the Application of Microramp Flow Control to an Oblique Shock Interaction

NASA Technical Reports Server (NTRS)

Hirt, Stefanie M.; Anderson, Bernhard H.

2009-01-01

The effectiveness of microramp flow control devices in controlling an oblique shock interaction was tested in the 15- by 15-Centimeter Supersonic Wind Tunnel at NASA Glenn Research Center. Fifteen microramp geometries were tested varying the height, chord length, and spacing between ramps. Measurements of the boundary layer properties downstream of the shock reflection were analyzed using design of experiments methods. Results from main effects, D-optimal, full factorial, and central composite designs were compared. The designs provided consistent results for a single variable optimization.

A validated computational model for the design of surface textures in full-film lubricated sliding

NASA Astrophysics Data System (ADS)

Schuh, Jonathon; Lee, Yong Hoon; Allison, James; Ewoldt, Randy

2016-11-01

Our recent experimental work showed that asymmetry is needed for surface textures to decrease friction in full-film lubricated sliding (thrust bearings) with Newtonian fluids; textures reduce the shear load and produce a separating normal force. The sign of the separating normal force is not predicted by previous 1-D theories. Here we model the flow with the Reynolds equation in cylindrical coordinates, numerically implemented with a pseudo-spectral method. The model predictions match experiments, rationalize the sign of the normal force, and allow for design of surface texture geometry. To minimize sliding friction with angled cylindrical textures, an optimal angle of asymmetry β exists. The optimal angle depends on the film thickness but not the sliding velocity within the applicable range of the model. The model has also been used to optimize generalized surface texture topography while satisfying manufacturability constraints.

Design and numerical evaluation of full-authority flight control systems for conventional and thruster-augmented helicopters employed in NOE operations

NASA Technical Reports Server (NTRS)

Perri, Todd A.; Mckillip, R. M., Jr.; Curtiss, H. C., Jr.

1987-01-01

The development and methodology is presented for development of full-authority implicit model-following and explicit model-following optimal controllers for use on helicopters operating in the Nap-of-the Earth (NOE) environment. Pole placement, input-output frequency response, and step input response were used to evaluate handling qualities performance. The pilot was equipped with velocity-command inputs. A mathematical/computational trajectory optimization method was employed to evaluate the ability of each controller to fly NOE maneuvers. The method determines the optimal swashplate and thruster input histories from the helicopter's dynamics and the prescribed geometry and desired flying qualities of the maneuver. Three maneuvers were investigated for both the implicit and explicit controllers with and without auxiliary propulsion installed: pop-up/dash/descent, bob-up at 40 knots, and glideslope. The explicit controller proved to be superior to the implicit controller in performance and ease of design.

Structural tailoring of advanced turboprops

NASA Technical Reports Server (NTRS)

Brown, K. W.; Hopkins, Dale A.

1988-01-01

The Structural Tailoring of Advanced Turboprops (STAT) computer program was developed to perform numerical optimization on highly swept propfan blades. The optimization procedure seeks to minimize an objective function defined as either: (1) direct operating cost of full scale blade or, (2) aeroelastic differences between a blade and its scaled model, by tuning internal and external geometry variables that must satisfy realistic blade design constraints. The STAT analysis system includes an aerodynamic efficiency evaluation, a finite element stress and vibration analysis, an acoustic analysis, a flutter analysis, and a once-per-revolution forced response life prediction capability. STAT includes all relevant propfan design constraints.

Simultaneous calibration phantom commission and geometry calibration in cone beam CT

NASA Astrophysics Data System (ADS)

Xu, Yuan; Yang, Shuai; Ma, Jianhui; Li, Bin; Wu, Shuyu; Qi, Hongliang; Zhou, Linghong

2017-09-01

Geometry calibration is a vital step for describing the geometry of a cone beam computed tomography (CBCT) system and is a prerequisite for CBCT reconstruction. In current methods, calibration phantom commission and geometry calibration are divided into two independent tasks. Small errors in ball-bearing (BB) positioning in the phantom-making step will severely degrade the quality of phantom calibration. To solve this problem, we propose an integrated method to simultaneously realize geometry phantom commission and geometry calibration. Instead of assuming the accuracy of the geometry phantom, the integrated method considers BB centers in the phantom as an optimized parameter in the workflow. Specifically, an evaluation phantom and the corresponding evaluation contrast index are used to evaluate geometry artifacts for optimizing the BB coordinates in the geometry phantom. After utilizing particle swarm optimization, the CBCT geometry and BB coordinates in the geometry phantom are calibrated accurately and are then directly used for the next geometry calibration task in other CBCT systems. To evaluate the proposed method, both qualitative and quantitative studies were performed on simulated and realistic CBCT data. The spatial resolution of reconstructed images using dental CBCT can reach up to 15 line pair cm-1. The proposed method is also superior to the Wiesent method in experiments. This paper shows that the proposed method is attractive for simultaneous and accurate geometry phantom commission and geometry calibration.

Terrestrial Testing of the CapiBRIC, a Microgravity Optimized Brine Processor

NASA Technical Reports Server (NTRS)

Sargusingh, Miriam J.; Callahan, Michael R.; Weislogel, Mark M.

2016-01-01

Utilizing geometry based static phase separation exhibited in the radial vaned capillary drying tray, a system was conceived to recover water from brine. This technology has been named the Capillary BRIC; abbreviated CapiBRIC. The CapiBRIC utilizes a capillary drying tray within a drying chamber. Water is recovered from clean water vapor evaporating from the free surface leaving waste brine solids behind. A novel approach of optimizing the containment geometry to support passive capillary flow and static phase separation provides the opportunity for a low power system that is not as susceptible to fouling as membranes or other technologies employing physical barriers across the free brine surface to achieve phase separation in microgravity. Having been optimized for operation in microgravity, full-scale testing of the CapiBRIC as designed cannot be performed on the ground as the force of gravity would dominate over the capillary forces. However, subscale units relevant to full-scale design were used to characterize fill rates, containment stability, and interaction with a variable volume reservoir in the PSU Dryden Drop Tower (DDT) facility. PSU also using tested units scaled such that capillary forces dominated in a 1-g environment to characterize evaporation from a free-surface in 1-g upward, sideways and downward orientations. In order to augment the subscale testing performed by PSU, a full scale 1-g analogue of the CapiBRIC drying unit was initiated to help validate performance predictions regarding expected water recovery ratio, estimated processing time, and interface definitions for inlets, outlets, and internal processes, including vent gas composition. This paper describes the design, development and test of the terrestrial CapiBRIC prototypes.

Gas-phase geometry optimization of biological molecules as a reasonable alternative to a continuum environment description: fact, myth, or fiction?

PubMed

Sousa, Sérgio Filipe; Fernandes, Pedro Alexandrino; Ramos, Maria João

2009-12-31

Gas-phase optimization of single biological molecules and of small active-site biological models has become a standard approach in first principles computational enzymology. The important role played by the surrounding environment (solvent, enzyme, both) is normally only accounted for through higher-level single point energy calculations performed using a polarizable continuum model (PCM) and an appropriate dielectric constant with the gas-phase-optimized geometries. In this study we analyze this widely used approximation, by comparing gas-phase-optimized geometries with geometries optimized with different PCM approaches (and considering different dielectric constants) for a representative data set of 20 very important biological molecules--the 20 natural amino acids. A total of 323 chemical bonds and 469 angles present in standard amino acid residues were evaluated. The results show that the use of gas-phase-optimized geometries can in fact be quite a reasonable alternative to the use of the more computationally intensive continuum optimizations, providing a good description of bond lengths and angles for typical biological molecules, even for charged amino acids, such as Asp, Glu, Lys, and Arg. This approximation is particularly successful if the protonation state of the biological molecule could be reasonably described in vacuum, a requirement that was already necessary in first principles computational enzymology.

Optimization of polymer electrolyte membrane fuel cell flow channels using a genetic algorithm

NASA Astrophysics Data System (ADS)

Catlin, Glenn; Advani, Suresh G.; Prasad, Ajay K.

The design of the flow channels in PEM fuel cells directly impacts the transport of reactant gases to the electrodes and affects cell performance. This paper presents results from a study to optimize the geometry of the flow channels in a PEM fuel cell. The optimization process implements a genetic algorithm to rapidly converge on the channel geometry that provides the highest net power output from the cell. In addition, this work implements a method for the automatic generation of parameterized channel domains that are evaluated for performance using a commercial computational fluid dynamics package from ANSYS. The software package includes GAMBIT as the solid modeling and meshing software, the solver FLUENT, and a PEMFC Add-on Module capable of modeling the relevant physical and electrochemical mechanisms that describe PEM fuel cell operation. The result of the optimization process is a set of optimal channel geometry values for the single-serpentine channel configuration. The performance of the optimal geometry is contrasted with a sub-optimal one by comparing contour plots of current density, oxygen and hydrogen concentration. In addition, the role of convective bypass in bringing fresh reactant to the catalyst layer is examined in detail. The convergence to the optimal geometry is confirmed by a bracketing study which compares the performance of the best individual to those of its neighbors with adjacent parameter values.

Investigating the effects of PDC cutters geometry on ROP using the Taguchi technique

NASA Astrophysics Data System (ADS)

Jamaludin, A. A.; Mehat, N. M.; Kamaruddin, S.

2017-10-01

At times, the polycrystalline diamond compact (PDC) bit’s performance dropped and affects the rate of penetration (ROP). The objective of this project is to investigate the effect of PDC cutter geometry and optimize them. An intensive study in cutter geometry would further enhance the ROP performance. The relatively extended analysis was carried out and four significant geometry factors have been identified that directly improved the ROP. Cutter size, back rake angle, side rake angle and chamfer angle are the stated geometry factors. An appropriate optimization technique that effectively controls all influential geometry factors during cutters manufacturing is introduced and adopted in this project. By adopting L9 Taguchi OA, simulation experiment is conducted by using explicit dynamics finite element analysis. Through a structure Taguchi analysis, ANOVA confirms that the most significant geometry to improve ROP is cutter size (99.16% percentage contribution). The optimized cutter is expected to drill with high ROP that can reduce the rig time, which in its turn, may reduce the total drilling cost.

Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions.

PubMed

Aliev, Abil E; Mia, Zakirin A; Khaneja, Harmeet S; King, Frank D

2012-01-26

The potential of an approach combining nuclear magnetic resonance (NMR) spectroscopy, molecular dynamics (MD) simulations, and quantum mechanical (QM) calculations for full structural characterizations in solution is assessed using cyclic organic compounds, namely, benzazocinone derivatives 1-3 with fused five- and eight-membered aliphatic rings, camphoric anhydride 4, and bullvalene 5. Various MD simulations were considered, using force field and semiempirical QM treatments, implicit and explicit solvation, and high-temperature MD calculations for selecting plausible molecular geometries for subsequent QM geometry optimizations using mainly B3LYP, M062X, and MP2 methods. The QM-predicted values of NMR parameters were compared to their experimental values for verification of the final structures derived from the MD/QM analysis. From these comparisons, initial estimates of quality thresholds (calculated as rms deviations) were 0.7-0.9 Hz for (3)J(HH) couplings, 0.07-0.11 Å for interproton distances, 0.05-0.08 ppm for (1)H chemical shifts, and 1.0-2.1 ppm for (13)C chemical shifts. The obtained results suggest that the accuracy of the MD analysis in predicting geometries and relative conformational energies is not critical and that the final geometry refinements of the structures selected from the MD simulations using QM methods are sufficient for correcting for the expected inaccuracy of the MD analysis. A unique example of C(sp(3))-H···N(sp(3)) intramolecular noncovalent interaction is also identified using the NMR/MD/QM and the natural bond orbital analyses. As the NMR/MD/QM approach relies on the final QM geometry optimization, comparisons of geometric characteristics predicted by different QM methods and those from X-ray and neutron diffraction measurements were undertaken using rigid and flexible cyclic systems. The joint analysis shows that intermolecular noncovalent interactions present in the solid state alter molecular geometries significantly compared to the geometries of isolated molecules from QM calculations.

Poster — Thur Eve — 35: The impact of intensity- and energy-modulated photon radiotherapy (XMRT) optimization on a variety of organ geometries

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGeachy, P.; Villarreal-Barajas, J. E.; Khan, R.

2014-08-15

We previously reported on a novel, modulated in both energy and intensity; photon radiotherapy (XMRT) optimization technique. The purpose of this investigation was to test this XMRT optimization against conventional intensity modulated radiotherapy (IMRT) optimization on four different organ test geometries. All geometries mimicked clinically relevant scenarios. Both IMRT and XMRT were based on a linear programming approach where the objective function was the mean dose to healthy organs and organ-specific linear dose-point constraints were used. For IMRT, the beam energy was fixed to 6 MV while XMRT optimized in terms of both 6 and 18 MV beams. All plansmore » consisted of a seven beam coplanar arrangement. All organ geometries were contoured on a 25cm diameter cylindrical water phantom in open source radiotherapy research software known as CERR. Solutions for both IMRT and XMRT were obtained for each geometry using a numerical solver Gurobi. Analyzing the quality of the solutions was done by comparing dose distributions and dose volume histograms calculated using CERR. For all four geometries, IMRT and XMRT solutions were comparable in terms of target coverage. For two of the geometries, IMRT provided an advantage in terms of reduced dose to the healthy structures. XMRT showed improved dose reduction to healthy organs for one geometry and a comparable dose distribution to IMRT for the remaining geometry. The inability to exploit the benefits of using multiple energies may be attributed to limited water phantom diameter and having the majority of the organs in close proximity to the transverse axis.« less

Accuracy of buffered-force QM/MM simulations of silica

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peguiron, Anke; Moras, Gianpietro; Colombi Ciacchi, Lucio

2015-02-14

We report comparisons between energy-based quantum mechanics/molecular mechanics (QM/MM) and buffered force-based QM/MM simulations in silica. Local quantities—such as density of states, charges, forces, and geometries—calculated with both QM/MM approaches are compared to the results of full QM simulations. We find the length scale over which forces computed using a finite QM region converge to reference values obtained in full quantum-mechanical calculations is ∼10 Å rather than the ∼5 Å previously reported for covalent materials such as silicon. Electrostatic embedding of the QM region in the surrounding classical point charges gives only a minor contribution to the force convergence. Whilemore » the energy-based approach provides accurate results in geometry optimizations of point defects, we find that the removal of large force errors at the QM/MM boundary provided by the buffered force-based scheme is necessary for accurate constrained geometry optimizations where Si–O bonds are elongated and for finite-temperature molecular dynamics simulations of crack propagation. Moreover, the buffered approach allows for more flexibility, since special-purpose QM/MM coupling terms that link QM and MM atoms are not required and the region that is treated at the QM level can be adaptively redefined during the course of a dynamical simulation.« less

Evolutionary algorithm based optimization of hydraulic machines utilizing a state-of-the-art block coupled CFD solver and parametric geometry and mesh generation tools

NASA Astrophysics Data System (ADS)

S, Kyriacou; E, Kontoleontos; S, Weissenberger; L, Mangani; E, Casartelli; I, Skouteropoulou; M, Gattringer; A, Gehrer; M, Buchmayr

2014-03-01

An efficient hydraulic optimization procedure, suitable for industrial use, requires an advanced optimization tool (EASY software), a fast solver (block coupled CFD) and a flexible geometry generation tool. EASY optimization software is a PCA-driven metamodel-assisted Evolutionary Algorithm (MAEA (PCA)) that can be used in both single- (SOO) and multiobjective optimization (MOO) problems. In MAEAs, low cost surrogate evaluation models are used to screen out non-promising individuals during the evolution and exclude them from the expensive, problem specific evaluation, here the solution of Navier-Stokes equations. For additional reduction of the optimization CPU cost, the PCA technique is used to identify dependences among the design variables and to exploit them in order to efficiently drive the application of the evolution operators. To further enhance the hydraulic optimization procedure, a very robust and fast Navier-Stokes solver has been developed. This incompressible CFD solver employs a pressure-based block-coupled approach, solving the governing equations simultaneously. This method, apart from being robust and fast, also provides a big gain in terms of computational cost. In order to optimize the geometry of hydraulic machines, an automatic geometry and mesh generation tool is necessary. The geometry generation tool used in this work is entirely based on b-spline curves and surfaces. In what follows, the components of the tool chain are outlined in some detail and the optimization results of hydraulic machine components are shown in order to demonstrate the performance of the presented optimization procedure.

Optimization and experimental validation of electrostatic adhesive geometry

NASA Astrophysics Data System (ADS)

Ruffatto, D.; Shah, J.; Spenko, M.

This paper introduces a method to optimize the electrode geometry of electrostatic adhesives for robotic gripping, attachment, and manipulation applications. Electrostatic adhesion is achieved by applying a high voltage potential, on the order of kV, to a set of electrodes, which generates an electric field. The electric field polarizes the substrate material and creates an adhesion force. Previous attempts at creating electro-static adhesives have shown them to be effective, but researchers have made no effort to optimize the electrode configuration and geometry. We have shown that by optimizing the geometry of the electrode configuration, the electric field strength, and therefore the adhesion force, is enhanced. To accomplish this, Comsol Multiphysics was utilized to evaluate the average electric field generated by a given electrode geometry. Several electrode patterns were evaluated, including parallel conductors, concentric circles, Hilbert curves (a fractal geometry) and spirals. The arrangement of the electrodes in concentric circles with varying electrode widths proved to be the most effective. The most effective sizing was to use the smallest gap spacing allowable coupled with a variable electrode width. These results were experimentally validated on several different surfaces including drywall, wood, tile, glass, and steel. A new manufacturing process allowing for the fabrication of thin, conformal electro-static adhesive pads was utilized. By combining the optimized electrode geometry with the new fabrication process we are able to demonstrate a marked improvement of up to 500% in shear pressure when compared to previously published values.

Fuel Injector Design Optimization for an Annular Scramjet Geometry

NASA Technical Reports Server (NTRS)

Steffen, Christopher J., Jr.

2003-01-01

A four-parameter, three-level, central composite experiment design has been used to optimize the configuration of an annular scramjet injector geometry using computational fluid dynamics. The computational fluid dynamic solutions played the role of computer experiments, and response surface methodology was used to capture the simulation results for mixing efficiency and total pressure recovery within the scramjet flowpath. An optimization procedure, based upon the response surface results of mixing efficiency, was used to compare the optimal design configuration against the target efficiency value of 92.5%. The results of three different optimization procedures are presented and all point to the need to look outside the current design space for different injector geometries that can meet or exceed the stated mixing efficiency target.

Design and aerodynamic performance evaluation of a high-work mixed flow turbine stage

NASA Technical Reports Server (NTRS)

Neri, Remo N.; Elliott, Thomas J.; Marsh, David N.; Civinskas, Kestutis C.

1994-01-01

As axial and radial turbine designs have been pushed to their aerothermodynamic and mechanical limits, the mixed-flow turbine (MFT) concept has been projected to offer performance and durability improvements, especially when ceramic materials are considered. The objective of this NASA/U.S. Army sponsored mixed-flow turbine (AMFT) program was to determine the level of performance attainable with MFT technology within the mechanical constraints of 1997 projected ceramic material properties. The MFT geometry is similar to a radial turbine, exhibiting a large radius change from inlet to exit, but differing in that the inlet flowpath is not purely radial, nor axial, but mixed; it is the inlet geometry that gives rise to the name 'mixed-flow'. The 'mixed' orientation of the turbine inlet offers several advantages over radial designs by allowing a nonzero inlet blade angle yet maintaining radial-element blades. The oblique inlet not only improves the particle-impact survivability of the design, but improves the aerodynamic performance by reducing the incidence at the blade inlet. The difficulty, however, of using mixed-flow geometry lies in the scarcity of detailed data and documented design experience. This paper reports the design of a MFT stage designed with the intent to maximize aerodynamic performance by optimizing design parameters such as stage reaction, rotor incidence, flowpath shape, blade shape, vane geometry, and airfoil counts using 2-D, 3-D inviscid, and 3-D viscous computational fluid dynamics code. The aerodynamic optimization was accomplished while maintaining mechanical integrity with respect to vibration and stress levels in the rotor. A full-scale cold-flow rig test was performed with metallic hardware fabricated to the specifications of the hot ceramic geometry to evaluate the stage performance.

Optimizing Nanoscale Quantitative Optical Imaging of Subfield Scattering Targets

PubMed Central

Henn, Mark-Alexander; Barnes, Bryan M.; Zhou, Hui; Sohn, Martin; Silver, Richard M.

2016-01-01

The full 3-D scattered field above finite sets of features has been shown to contain a continuum of spatial frequency information, and with novel optical microscopy techniques and electromagnetic modeling, deep-subwavelength geometrical parameters can be determined. Similarly, by using simulations, scattering geometries and experimental conditions can be established to tailor scattered fields that yield lower parametric uncertainties while decreasing the number of measurements and the area of such finite sets of features. Such optimized conditions are reported through quantitative optical imaging in 193 nm scatterfield microscopy using feature sets up to four times smaller in area than state-of-the-art critical dimension targets. PMID:27805660

Flyby Geometry Optimization Tool

NASA Technical Reports Server (NTRS)

Karlgaard, Christopher D.

2007-01-01

The Flyby Geometry Optimization Tool is a computer program for computing trajectories and trajectory-altering impulsive maneuvers for spacecraft used in radio relay of scientific data to Earth from an exploratory airplane flying in the atmosphere of Mars.

Determination of full piezoelectric complex parameters using gradient-based optimization algorithm

NASA Astrophysics Data System (ADS)

Kiyono, C. Y.; Pérez, N.; Silva, E. C. N.

2016-02-01

At present, numerical techniques allow the precise simulation of mechanical structures, but the results are limited by the knowledge of the material properties. In the case of piezoelectric ceramics, the full model determination in the linear range involves five elastic, three piezoelectric, and two dielectric complex parameters. A successful solution to obtaining piezoceramic properties consists of comparing the experimental measurement of the impedance curve and the results of a numerical model by using the finite element method (FEM). In the present work, a new systematic optimization method is proposed to adjust the full piezoelectric complex parameters in the FEM model. Once implemented, the method only requires the experimental data (impedance modulus and phase data acquired by an impedometer), material density, geometry, and initial values for the properties. This method combines a FEM routine implemented using an 8-noded axisymmetric element with a gradient-based optimization routine based on the method of moving asymptotes (MMA). The main objective of the optimization procedure is minimizing the quadratic difference between the experimental and numerical electrical conductance and resistance curves (to consider resonance and antiresonance frequencies). To assure the convergence of the optimization procedure, this work proposes restarting the optimization loop whenever the procedure ends in an undesired or an unfeasible solution. Two experimental examples using PZ27 and APC850 samples are presented to test the precision of the method and to check the dependency of the frequency range used, respectively.

Design of Structurally Efficient Tapered Struts

NASA Technical Reports Server (NTRS)

Messinger, Ross

2010-01-01

This report describes the analytical study of two full-scale tapered composite struts. The analytical study resulted in the design of two structurally efficient carbon/epoxy struts in accordance with NASA-specified geometries and loading conditions. Detailed stress analysis was performed of the insert, end fitting, and strut body to obtain an optimized weight with positive margins. Two demonstration struts were fabricated based on a well-established design from a previous Space Shuttle strut development program.

WE-AB-207B-07: Dose Cloud: Generating “Big Data” for Radiation Therapy Treatment Plan Optimization Research

DOE Office of Scientific and Technical Information (OSTI.GOV)

Folkerts, MM; University of California San Diego, La Jolla, California; Long, T

Purpose: To provide a tool to generate large sets of realistic virtual patient geometries and beamlet doses for treatment optimization research. This tool enables countless studies exploring the fundamental interplay between patient geometry, objective functions, weight selections, and achievable dose distributions for various algorithms and modalities. Methods: Generating realistic virtual patient geometries requires a small set of real patient data. We developed a normalized patient shape model (PSM) which captures organ and target contours in a correspondence-preserving manner. Using PSM-processed data, we perform principal component analysis (PCA) to extract major modes of variation from the population. These PCA modes canmore » be shared without exposing patient information. The modes are re-combined with different weights to produce sets of realistic virtual patient contours. Because virtual patients lack imaging information, we developed a shape-based dose calculation (SBD) relying on the assumption that the region inside the body contour is water. SBD utilizes a 2D fluence-convolved scatter kernel, derived from Monte Carlo simulations, and can compute both full dose for a given set of fluence maps, or produce a dose matrix (dose per fluence pixel) for many modalities. Combining the shape model with SBD provides the data needed for treatment plan optimization research. Results: We used PSM to capture organ and target contours for 96 prostate cases, extracted the first 20 PCA modes, and generated 2048 virtual patient shapes by randomly sampling mode scores. Nearly half of the shapes were thrown out for failing anatomical checks, the remaining 1124 were used in computing dose matrices via SBD and a standard 7-beam protocol. As a proof of concept, and to generate data for later study, we performed fluence map optimization emphasizing PTV coverage. Conclusions: We successfully developed and tested a tool for creating customizable sets of virtual patients suitable for large-scale radiation therapy optimization research.« less

On the sensitivity of teleseismic full-waveform inversion to earth parametrization, initial model and acquisition design

NASA Astrophysics Data System (ADS)

Beller, S.; Monteiller, V.; Combe, L.; Operto, S.; Nolet, G.

2018-02-01

Full-waveform inversion (FWI) is not yet a mature imaging technology for lithospheric imaging from teleseismic data. Therefore, its promise and pitfalls need to be assessed more accurately according to the specifications of teleseismic experiments. Three important issues are related to (1) the choice of the lithospheric parametrization for optimization and visualization, (2) the initial model and (3) the acquisition design, in particular in terms of receiver spread and sampling. These three issues are investigated with a realistic synthetic example inspired by the CIFALPS experiment in the Western Alps. Isotropic elastic FWI is implemented with an adjoint-state formalism and aims to update three parameter classes by minimization of a classical least-squares difference-based misfit function. Three different subsurface parametrizations, combining density (ρ) with P and S wave speeds (Vp and Vs) , P and S impedances (Ip and Is), or elastic moduli (λ and μ) are first discussed based on their radiation patterns before their assessment by FWI. We conclude that the (ρ, λ, μ) parametrization provides the FWI models that best correlate with the true ones after recombining a posteriori the (ρ, λ, μ) optimization parameters into Ip and Is. Owing to the low frequency content of teleseismic data, 1-D reference global models as PREM provide sufficiently accurate initial models for FWI after smoothing that is necessary to remove the imprint of the layering. Two kinds of station deployments are assessed: coarse areal geometry versus dense linear one. We unambiguously conclude that a coarse areal geometry should be favoured as it dramatically increases the penetration in depth of the imaging as well as the horizontal resolution. This results because the areal geometry significantly increases local wavenumber coverage, through a broader sampling of the scattering and dip angles, compared to a linear deployment.

Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clusters.

PubMed

Takeuchi, Hiroshi

2018-05-08

Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size-guided multi-seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest-energy configurations of the cluster with n - 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Geometry Control System for Exploratory Shape Optimization Applied to High-Fidelity Aerodynamic Design of Unconventional Aircraft

NASA Astrophysics Data System (ADS)

Gagnon, Hugo

This thesis represents a step forward to bring geometry parameterization and control on par with the disciplinary analyses involved in shape optimization, particularly high-fidelity aerodynamic shape optimization. Central to the proposed methodology is the non-uniform rational B-spline, used here to develop a new geometry generator and geometry control system applicable to the aerodynamic design of both conventional and unconventional aircraft. The geometry generator adopts a component-based approach, where any number of predefined but modifiable (parametric) wing, fuselage, junction, etc., components can be arbitrarily assembled to generate the outer mold line of aircraft geometry. A unique Python-based user interface incorporating an interactive OpenGL windowing system is proposed. Together, these tools allow for the generation of high-quality, C2 continuous (or higher), and customized aircraft geometry with fast turnaround. The geometry control system tightly integrates shape parameterization with volume mesh movement using a two-level free-form deformation approach. The framework is augmented with axial curves, which are shown to be flexible and efficient at parameterizing wing systems of arbitrary topology. A key aspect of this methodology is that very large shape deformations can be achieved with only a few, intuitive control parameters. Shape deformation consumes a few tenths of a second on a single processor and surface sensitivities are machine accurate. The geometry control system is implemented within an existing aerodynamic optimizer comprising a flow solver for the Euler equations and a sequential quadratic programming optimizer. Gradients are evaluated exactly with discrete-adjoint variables. The algorithm is first validated by recovering an elliptical lift distribution on a rectangular wing, and then demonstrated through the exploratory shape optimization of a three-pronged feathered winglet leading to a span efficiency of 1.22 under a height-to-span ratio constraint of 0.1. Finally, unconventional aircraft configurations sized for a regional mission are compared against a conventional baseline. Each aircraft is optimized by varying wing section and wing planform (excluding span) under lift and trim constraints at a single operating point. Based on inviscid pressure drag, the box-wing, C-tip blended-wing-body, and braced-wing configurations considered here are respectively 22%, 25%, and 45% more efficient than the tube-and-wing configuration.

An application of PSO algorithm for multi-criteria geometry optimization of printed low-pass filters based on conductive periodic structures

NASA Astrophysics Data System (ADS)

Steckiewicz, Adam; Butrylo, Boguslaw

2017-08-01

In this paper we discussed the results of a multi-criteria optimization scheme as well as numerical calculations of periodic conductive structures with selected geometry. Thin printed structures embedded on a flexible dielectric substrate may be applied as simple, cheap, passive low-pass filters with an adjustable cutoff frequency in low (up to 1 MHz) radio frequency range. The analysis of an electromagnetic phenomena in presented structures was realized on the basis of a three-dimensional numerical model of three proposed geometries of periodic elements. The finite element method (FEM) was used to obtain a solution of an electromagnetic harmonic field. Equivalent lumped electrical parameters of printed cells obtained in such manner determine the shape of an amplitude transmission characteristic of a low-pass filter. A nonlinear influence of a printed cell geometry on equivalent parameters of cells electric model, makes it difficult to find the desired optimal solution. Therefore an optimization problem of optimal cell geometry estimation with regard to an approximation of the determined amplitude transmission characteristic with an adjusted cutoff frequency, was obtained by the particle swarm optimization (PSO) algorithm. A dynamically suitable inertia factor was also introduced into the algorithm to improve a convergence to a global extremity of a multimodal objective function. Numerical results as well as PSO simulation results were characterized in terms of approximation accuracy of predefined amplitude characteristics in a pass-band, stop-band and cutoff frequency. Three geometries of varying degrees of complexity were considered and their use in signal processing systems was evaluated.

Optimization of the magnetic dynamo.

PubMed

Willis, Ashley P

2012-12-21

In stars and planets, magnetic fields are believed to originate from the motion of electrically conducting fluids in their interior, through a process known as the dynamo mechanism. In this Letter, an optimization procedure is used to simultaneously address two fundamental questions of dynamo theory: "Which velocity field leads to the most magnetic energy growth?" and "How large does the velocity need to be relative to magnetic diffusion?" In general, this requires optimization over the full space of continuous solenoidal velocity fields possible within the geometry. Here the case of a periodic box is considered. Measuring the strength of the flow with the root-mean-square amplitude, an optimal velocity field is shown to exist, but without limitation on the strain rate, optimization is prone to divergence. Measuring the flow in terms of its associated dissipation leads to the identification of a single optimal at the critical magnetic Reynolds number necessary for a dynamo. This magnetic Reynolds number is found to be only 15% higher than that necessary for transient growth of the magnetic field.

Optimization of magnet end-winding geometry

NASA Astrophysics Data System (ADS)

Reusch, Michael F.; Weissenburger, Donald W.; Nearing, James C.

1994-03-01

A simple, almost entirely analytic, method for the optimization of stress-reduced magnet-end winding paths for ribbon-like superconducting cable is presented. This technique is based on characterization of these paths as developable surfaces, i.e., surfaces whose intrinsic geometry is flat. The method is applicable to winding mandrels of arbitrary geometry. Computational searches for optimal winding paths are easily implemented via the technique. Its application to the end configuration of cylindrical Superconducting Super Collider (SSC)-type magnets is discussed. The method may be useful for other engineering problems involving the placement of thin sheets of material.

Efficient geometry optimization by Hellmann-Feynman forces with the anti-Hermitian contracted Schrödinger equation

NASA Astrophysics Data System (ADS)

Foley, Jonathan J.; Mazziotti, David A.

2010-10-01

An efficient method for geometry optimization based on solving the anti-Hermitian contracted Schrödinger equation (ACSE) is presented. We formulate a reduced version of the Hellmann-Feynman theorem (HFT) in terms of the two-electron reduced Hamiltonian operator and the two-electron reduced density matrix (2-RDM). The HFT offers a considerable reduction in computational cost over methods which rely on numerical derivatives. While previous geometry optimizations with numerical gradients required 2M evaluations of the ACSE where M is the number of nuclear degrees of freedom, the HFT requires only a single ACSE calculation of the 2-RDM per gradient. Synthesizing geometry optimization techniques with recent extensions of the ACSE theory to arbitrary electronic and spin states provides an important suite of tools for accurately determining equilibrium and transition-state structures of ground- and excited-state molecules in closed- and open-shell configurations. The ability of the ACSE to balance single- and multi-reference correlation is particularly advantageous in the determination of excited-state geometries where the electronic configurations differ greatly from the ground-state reference. Applications are made to closed-shell molecules N2, CO, H2O, the open-shell molecules B2 and CH, and the excited state molecules N2, B2, and BH. We also study the HCN ↔ HNC isomerization and the geometry optimization of hydroxyurea, a molecule which has a significant role in the treatment of sickle-cell anaemia.

Geometry optimization for micro-pressure sensor considering dynamic interference

NASA Astrophysics Data System (ADS)

Yu, Zhongliang; Zhao, Yulong; Li, Lili; Tian, Bian; Li, Cun

2014-09-01

Presented is the geometry optimization for piezoresistive absolute micro-pressure sensor. A figure of merit called the performance factor (PF) is defined as a quantitative index to describe the comprehensive performances of a sensor including sensitivity, resonant frequency, and acceleration interference. Three geometries are proposed through introducing islands and sensitive beams into typical flat diaphragm. The stress distributions of sensitive elements are analyzed by finite element method. Multivariate fittings based on ANSYS simulation results are performed to establish the equations about surface stress, deflection, and resonant frequency. Optimization by MATLAB is carried out to determine the dimensions of the geometries. Convex corner undercutting is evaluated. Each PF of the three geometries with the determined dimensions is calculated and compared. Silicon bulk micromachining is utilized to fabricate the prototypes of the sensors. The outputs of the sensors under both static and dynamic conditions are tested. Experimental results demonstrate the rationality of the defined performance factor and reveal that the geometry with quad islands presents the highest PF of 210.947 Hz1/4. The favorable overall performances enable the sensor more suitable for altimetry.

Optimal sampling with prior information of the image geometry in microfluidic MRI.

PubMed

Han, S H; Cho, H; Paulsen, J L

2015-03-01

Recent advances in MRI acquisition for microscopic flows enable unprecedented sensitivity and speed in a portable NMR/MRI microfluidic analysis platform. However, the application of MRI to microfluidics usually suffers from prolonged acquisition times owing to the combination of the required high resolution and wide field of view necessary to resolve details within microfluidic channels. When prior knowledge of the image geometry is available as a binarized image, such as for microfluidic MRI, it is possible to reduce sampling requirements by incorporating this information into the reconstruction algorithm. The current approach to the design of the partial weighted random sampling schemes is to bias toward the high signal energy portions of the binarized image geometry after Fourier transformation (i.e. in its k-space representation). Although this sampling prescription is frequently effective, it can be far from optimal in certain limiting cases, such as for a 1D channel, or more generally yield inefficient sampling schemes at low degrees of sub-sampling. This work explores the tradeoff between signal acquisition and incoherent sampling on image reconstruction quality given prior knowledge of the image geometry for weighted random sampling schemes, finding that optimal distribution is not robustly determined by maximizing the acquired signal but from interpreting its marginal change with respect to the sub-sampling rate. We develop a corresponding sampling design methodology that deterministically yields a near optimal sampling distribution for image reconstructions incorporating knowledge of the image geometry. The technique robustly identifies optimal weighted random sampling schemes and provides improved reconstruction fidelity for multiple 1D and 2D images, when compared to prior techniques for sampling optimization given knowledge of the image geometry. Copyright © 2015 Elsevier Inc. All rights reserved.

A new experiment-independent mechanism to persistify and serve the detector geometry of ATLAS

NASA Astrophysics Data System (ADS)

Bianchi, Riccardo Maria; Boudreau, Joseph; Vukotic, Ilija

2017-10-01

The complex geometry of the whole detector of the ATLAS experiment at LHC is currently stored only in custom online databases, from which it is built on-the-fly on request. Accessing the online geometry guarantees accessing the latest version of the detector description, but requires the setup of the full ATLAS software framework “Athena”, which provides the online services and the tools to retrieve the data from the database. This operation is cumbersome and slows down the applications that need to access the geometry. Moreover, all applications that need to access the detector geometry need to be built and run on the same platform as the ATLAS framework, preventing the usage of the actual detector geometry in stand-alone applications. Here we propose a new mechanism to persistify (in software development in general, and in HEP computing in particular, persistifying means taking an object which lives in memory only - for example because it was built on-the-fly while processing the experimental data, - serializing it and storing it on disk as a persistent object) and serve the geometry of HEP experiments. The new mechanism is composed by a new file format and the modules to make use of it. The new file format allows to store the whole detector description locally in a file, and it is especially optimized to describe large complex detectors with the minimum file size, making use of shared instances and storing compressed representations of geometry transformations. Then, the detector description can be read back in, to fully restore the in-memory geometry tree. Moreover, a dedicated REST API is being designed and developed to serve the geometry in standard exchange formats like JSON, to let users and applications download specific partial geometry information. With this new geometry persistification a new generation of applications could be developed, which can use the actual detector geometry while being platform-independent and experiment-independent.

Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes.

PubMed

Gkionis, Konstantinos; Kruse, Holger; Šponer, Jiří

2016-04-12

Modern dispersion-corrected DFT methods have made it possible to perform reliable QM studies on complete nucleic acid (NA) building blocks having hundreds of atoms. Such calculations, although still limited to investigations of potential energy surfaces, enhance the portfolio of computational methods applicable to NAs and offer considerably more accurate intrinsic descriptions of NAs than standard MM. However, in practice such calculations are hampered by the use of implicit solvent environments and truncation of the systems. Conventional QM optimizations are spoiled by spurious intramolecular interactions and severe structural deformations. Here we compare two approaches designed to suppress such artifacts: partially restrained continuum solvent QM and explicit solvent QM/MM optimizations. We report geometry relaxations of a set of diverse double-quartet guanine quadruplex (GQ) DNA stems. Both methods provide neat structures without major artifacts. However, each one also has distinct weaknesses. In restrained optimizations, all errors in the target geometries (i.e., low-resolution X-ray and NMR structures) are transferred to the optimized geometries. In QM/MM, the initial solvent configuration causes some heterogeneity in the geometries. Nevertheless, both approaches represent a decisive step forward compared to conventional optimizations. We refine earlier computations that revealed sizable differences in the relative energies of GQ stems computed with AMBER MM and QM. We also explore the dependence of the QM/MM results on the applied computational protocol.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins.

PubMed

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-05

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins

NASA Astrophysics Data System (ADS)

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-01

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

Extending rule-based methods to model molecular geometry and 3D model resolution.

PubMed

Hoard, Brittany; Jacobson, Bruna; Manavi, Kasra; Tapia, Lydia

2016-08-01

Computational modeling is an important tool for the study of complex biochemical processes associated with cell signaling networks. However, it is challenging to simulate processes that involve hundreds of large molecules due to the high computational cost of such simulations. Rule-based modeling is a method that can be used to simulate these processes with reasonably low computational cost, but traditional rule-based modeling approaches do not include details of molecular geometry. The incorporation of geometry into biochemical models can more accurately capture details of these processes, and may lead to insights into how geometry affects the products that form. Furthermore, geometric rule-based modeling can be used to complement other computational methods that explicitly represent molecular geometry in order to quantify binding site accessibility and steric effects. We propose a novel implementation of rule-based modeling that encodes details of molecular geometry into the rules and binding rates. We demonstrate how rules are constructed according to the molecular curvature. We then perform a study of antigen-antibody aggregation using our proposed method. We simulate the binding of antibody complexes to binding regions of the shrimp allergen Pen a 1 using a previously developed 3D rigid-body Monte Carlo simulation, and we analyze the aggregate sizes. Then, using our novel approach, we optimize a rule-based model according to the geometry of the Pen a 1 molecule and the data from the Monte Carlo simulation. We use the distances between the binding regions of Pen a 1 to optimize the rules and binding rates. We perform this procedure for multiple conformations of Pen a 1 and analyze the impact of conformation and resolution on the optimal rule-based model. We find that the optimized rule-based models provide information about the average steric hindrance between binding regions and the probability that antibodies will bind to these regions. These optimized models quantify the variation in aggregate size that results from differences in molecular geometry and from model resolution.

Topology optimization analysis based on the direct coupling of the boundary element method and the level set method

NASA Astrophysics Data System (ADS)

Vitório, Paulo Cezar; Leonel, Edson Denner

2017-12-01

The structural design must ensure suitable working conditions by attending for safe and economic criteria. However, the optimal solution is not easily available, because these conditions depend on the bodies' dimensions, materials strength and structural system configuration. In this regard, topology optimization aims for achieving the optimal structural geometry, i.e. the shape that leads to the minimum requirement of material, respecting constraints related to the stress state at each material point. The present study applies an evolutionary approach for determining the optimal geometry of 2D structures using the coupling of the boundary element method (BEM) and the level set method (LSM). The proposed algorithm consists of mechanical modelling, topology optimization approach and structural reconstruction. The mechanical model is composed of singular and hyper-singular BEM algebraic equations. The topology optimization is performed through the LSM. Internal and external geometries are evolved by the LS function evaluated at its zero level. The reconstruction process concerns the remeshing. Because the structural boundary moves at each iteration, the body's geometry change and, consequently, a new mesh has to be defined. The proposed algorithm, which is based on the direct coupling of such approaches, introduces internal cavities automatically during the optimization process, according to the intensity of Von Mises stress. The developed optimization model was applied in two benchmarks available in the literature. Good agreement was observed among the results, which demonstrates its efficiency and accuracy.

Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.

PubMed

Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D; Sebastiani, Daniel

2012-11-21

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry

NASA Astrophysics Data System (ADS)

Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D.; Sebastiani, Daniel

2012-11-01

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

Next-generation acceleration and code optimization for light transport in turbid media using GPUs

PubMed Central

Alerstam, Erik; Lo, William Chun Yip; Han, Tianyi David; Rose, Jonathan; Andersson-Engels, Stefan; Lilge, Lothar

2010-01-01

A highly optimized Monte Carlo (MC) code package for simulating light transport is developed on the latest graphics processing unit (GPU) built for general-purpose computing from NVIDIA - the Fermi GPU. In biomedical optics, the MC method is the gold standard approach for simulating light transport in biological tissue, both due to its accuracy and its flexibility in modelling realistic, heterogeneous tissue geometry in 3-D. However, the widespread use of MC simulations in inverse problems, such as treatment planning for PDT, is limited by their long computation time. Despite its parallel nature, optimizing MC code on the GPU has been shown to be a challenge, particularly when the sharing of simulation result matrices among many parallel threads demands the frequent use of atomic instructions to access the slow GPU global memory. This paper proposes an optimization scheme that utilizes the fast shared memory to resolve the performance bottleneck caused by atomic access, and discusses numerous other optimization techniques needed to harness the full potential of the GPU. Using these techniques, a widely accepted MC code package in biophotonics, called MCML, was successfully accelerated on a Fermi GPU by approximately 600x compared to a state-of-the-art Intel Core i7 CPU. A skin model consisting of 7 layers was used as the standard simulation geometry. To demonstrate the possibility of GPU cluster computing, the same GPU code was executed on four GPUs, showing a linear improvement in performance with an increasing number of GPUs. The GPU-based MCML code package, named GPU-MCML, is compatible with a wide range of graphics cards and is released as an open-source software in two versions: an optimized version tuned for high performance and a simplified version for beginners (http://code.google.com/p/gpumcml). PMID:21258498

A Gradient-Based Multistart Algorithm for Multimodal Aerodynamic Shape Optimization Problems Based on Free-Form Deformation

NASA Astrophysics Data System (ADS)

Streuber, Gregg Mitchell

Environmental and economic factors motivate the pursuit of more fuel-efficient aircraft designs. Aerodynamic shape optimization is a powerful tool in this effort, but is hampered by the presence of multimodality in many design spaces. Gradient-based multistart optimization uses a sampling algorithm and multiple parallel optimizations to reliably apply fast gradient-based optimization to moderately multimodal problems. Ensuring that the sampled geometries remain physically realizable requires manually developing specialized linear constraints for each class of problem. Utilizing free-form deformation geometry control allows these linear constraints to be written in a geometry-independent fashion, greatly easing the process of applying the algorithm to new problems. This algorithm was used to assess the presence of multimodality when optimizing a wing in subsonic and transonic flows, under inviscid and viscous conditions, and a blended wing-body under transonic, viscous conditions. Multimodality was present in every wing case, while the blended wing-body was found to be generally unimodal.

Optimal Design of Wireless Power Transmission Links for Millimeter-Sized Biomedical Implants.

PubMed

Ahn, Dukju; Ghovanloo, Maysam

2016-02-01

This paper presents a design methodology for RF power transmission to millimeter-sized implantable biomedical devices. The optimal operating frequency and coil geometries are found such that power transfer efficiency (PTE) and tissue-loss-constrained allowed power are maximized. We define receiver power reception susceptibility (Rx-PRS) and transmitter figure of merit (Tx-FoM) such that their multiplication yields the PTE. Rx-PRS and Tx-FoM define the roles of the Rx and Tx in the PTE, respectively. First, the optimal Rx coil geometry and operating frequency range are identified such that the Rx-PRS is maximized for given implant constraints. Since the Rx is very small and has lesser design freedom than the Tx, the overall operating frequency is restricted mainly by the Rx. Rx-PRS identifies such operating frequency constraint imposed by the Rx. Secondly, the Tx coil geometry is selected such that the Tx-FoM is maximized under the frequency constraint at which the Rx-PRS was saturated. This aligns the target frequency range of Tx optimization with the frequency range at which Rx performance is high, resulting in the maximum PTE. Finally, we have found that even in the frequency range at which the PTE is relatively flat, the tissue loss per unit delivered power can be significantly different for each frequency. The Rx-PRS can predict the frequency range at which the tissue loss per unit delivered power is minimized while PTE is maintained high. In this way, frequency adjustment for the PTE and tissue-loss-constrained allowed power is realized by characterizing the Rx-PRS. The design procedure was verified through full-wave electromagnetic field simulations and measurements using de-embedding method. A prototype implant, 1 mm in diameter, achieved PTE of 0.56% ( -22.5 dB) and power delivered to load (PDL) was 224 μW at 200 MHz with 12 mm Tx-to-Rx separation in the tissue environment.

Gaussian process regression for geometry optimization

NASA Astrophysics Data System (ADS)

Denzel, Alexander; Kästner, Johannes

2018-03-01

We implemented a geometry optimizer based on Gaussian process regression (GPR) to find minimum structures on potential energy surfaces. We tested both a two times differentiable form of the Matérn kernel and the squared exponential kernel. The Matérn kernel performs much better. We give a detailed description of the optimization procedures. These include overshooting the step resulting from GPR in order to obtain a higher degree of interpolation vs. extrapolation. In a benchmark against the Limited-memory Broyden-Fletcher-Goldfarb-Shanno optimizer of the DL-FIND library on 26 test systems, we found the new optimizer to generally reduce the number of required optimization steps.

Cherenkov imaging method for rapid optimization of clinical treatment geometry in total skin electron beam therapy

PubMed Central

Zhang, Rongxiao; Gladstone, David J.; Williams, Benjamin B.; Glaser, Adam K.; Pogue, Brian W.; Jarvis, Lesley A.

2016-01-01

Purpose: A method was developed utilizing Cherenkov imaging for rapid and thorough determination of the two gantry angles that produce the most uniform treatment plane during dual-field total skin electron beam therapy (TSET). Methods: Cherenkov imaging was implemented to gather 2D measurements of relative surface dose from 6 MeV electron beams on a white polyethylene sheet. An intensified charge-coupled device camera time-gated to the Linac was used for Cherenkov emission imaging at sixty-two different gantry angles (1° increments, from 239.5° to 300.5°). Following a modified Stanford TSET technique, which uses two fields per patient position for full body coverage, composite images were created as the sum of two beam images on the sheet; each angle pair was evaluated for minimum variation across the patient region of interest. Cherenkov versus dose correlation was verified with ionization chamber measurements. The process was repeated at source to surface distance (SSD) = 441, 370.5, and 300 cm to determine optimal angle spread for varying room geometries. In addition, three patients receiving TSET using a modified Stanford six-dual field technique with 6 MeV electron beams at SSD = 441 cm were imaged during treatment. Results: As in previous studies, Cherenkov intensity was shown to directly correlate with dose for homogenous flat phantoms (R2 = 0.93), making Cherenkov imaging an appropriate candidate to assess and optimize TSET setup geometry. This method provided dense 2D images allowing 1891 possible treatment geometries to be comprehensively analyzed from one data set of 62 single images. Gantry angles historically used for TSET at their institution were 255.5° and 284.5° at SSD = 441 cm; however, the angles optimized for maximum homogeneity were found to be 252.5° and 287.5° (+6° increase in angle spread). Ionization chamber measurements confirmed improvement in dose homogeneity across the treatment field from a range of 24.4% at the initial angles, to only 9.8% with the angles optimized. A linear relationship between angle spread and SSD was observed, ranging from 35° at 441 cm, to 39° at 300 cm, with no significant variation in percent-depth dose at midline (R2 = 0.998). For patient studies, factors influencing in vivo correlation between Cherenkov intensity and measured surface dose are still being investigated. Conclusions: Cherenkov intensity correlates to relative dose measured at depth of maximum dose in a uniform, flat phantom. Imaging of phantoms can thus be used to analyze and optimize TSET treatment geometry more extensively and rapidly than thermoluminescent dosimeters or ionization chambers. This work suggests that there could be an expanded role for Cherenkov imaging as a tool to efficiently improve treatment protocols and as a potential verification tool for routine monitoring of unique patient treatments. PMID:26843259

Cherenkov imaging method for rapid optimization of clinical treatment geometry in total skin electron beam therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andreozzi, Jacqueline M., E-mail: Jacqueline.M.Andreozzi.th@dartmouth.edu, E-mail: Lesley.A.Jarvis@hitchcock.org; Glaser, Adam K.; Zhang, Rongxiao

2016-02-15

Purpose: A method was developed utilizing Cherenkov imaging for rapid and thorough determination of the two gantry angles that produce the most uniform treatment plane during dual-field total skin electron beam therapy (TSET). Methods: Cherenkov imaging was implemented to gather 2D measurements of relative surface dose from 6 MeV electron beams on a white polyethylene sheet. An intensified charge-coupled device camera time-gated to the Linac was used for Cherenkov emission imaging at sixty-two different gantry angles (1° increments, from 239.5° to 300.5°). Following a modified Stanford TSET technique, which uses two fields per patient position for full body coverage, compositemore » images were created as the sum of two beam images on the sheet; each angle pair was evaluated for minimum variation across the patient region of interest. Cherenkov versus dose correlation was verified with ionization chamber measurements. The process was repeated at source to surface distance (SSD) = 441, 370.5, and 300 cm to determine optimal angle spread for varying room geometries. In addition, three patients receiving TSET using a modified Stanford six-dual field technique with 6 MeV electron beams at SSD = 441 cm were imaged during treatment. Results: As in previous studies, Cherenkov intensity was shown to directly correlate with dose for homogenous flat phantoms (R{sup 2} = 0.93), making Cherenkov imaging an appropriate candidate to assess and optimize TSET setup geometry. This method provided dense 2D images allowing 1891 possible treatment geometries to be comprehensively analyzed from one data set of 62 single images. Gantry angles historically used for TSET at their institution were 255.5° and 284.5° at SSD = 441 cm; however, the angles optimized for maximum homogeneity were found to be 252.5° and 287.5° (+6° increase in angle spread). Ionization chamber measurements confirmed improvement in dose homogeneity across the treatment field from a range of 24.4% at the initial angles, to only 9.8% with the angles optimized. A linear relationship between angle spread and SSD was observed, ranging from 35° at 441 cm, to 39° at 300 cm, with no significant variation in percent-depth dose at midline (R{sup 2} = 0.998). For patient studies, factors influencing in vivo correlation between Cherenkov intensity and measured surface dose are still being investigated. Conclusions: Cherenkov intensity correlates to relative dose measured at depth of maximum dose in a uniform, flat phantom. Imaging of phantoms can thus be used to analyze and optimize TSET treatment geometry more extensively and rapidly than thermoluminescent dosimeters or ionization chambers. This work suggests that there could be an expanded role for Cherenkov imaging as a tool to efficiently improve treatment protocols and as a potential verification tool for routine monitoring of unique patient treatments.« less

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharada, Shaama Mallikarjun; Bell, Alexis T., E-mail: mhg@bastille.cchem.berkeley.edu, E-mail: bell@cchem.berkeley.edu; Head-Gordon, Martin, E-mail: mhg@bastille.cchem.berkeley.edu, E-mail: bell@cchem.berkeley.edu

2014-04-28

The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddlemore » points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.« less

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Motta, Mario; Zhang, Shiwei

2018-05-01

We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

Development of full wave code for modeling RF fields in hot non-uniform plasmas

NASA Astrophysics Data System (ADS)

Zhao, Liangji; Svidzinski, Vladimir; Spencer, Andrew; Kim, Jin-Soo

2016-10-01

FAR-TECH, Inc. is developing a full wave RF modeling code to model RF fields in fusion devices and in general plasma applications. As an important component of the code, an adaptive meshless technique is introduced to solve the wave equations, which allows resolving plasma resonances efficiently and adapting to the complexity of antenna geometry and device boundary. The computational points are generated using either a point elimination method or a force balancing method based on the monitor function, which is calculated by solving the cold plasma dispersion equation locally. Another part of the code is the conductivity kernel calculation, used for modeling the nonlocal hot plasma dielectric response. The conductivity kernel is calculated on a coarse grid of test points and then interpolated linearly onto the computational points. All the components of the code are parallelized using MPI and OpenMP libraries to optimize the execution speed and memory. The algorithm and the results of our numerical approach to solving 2-D wave equations in a tokamak geometry will be presented. Work is supported by the U.S. DOE SBIR program.

Rhombicuboctahedron unit cell based scaffolds for bone regeneration: geometry optimization with a mechanobiology - driven algorithm.

PubMed

Boccaccio, Antonio; Fiorentino, Michele; Uva, Antonio E; Laghetti, Luca N; Monno, Giuseppe

2018-02-01

In a context more and more oriented towards customized medical solutions, we propose a mechanobiology-driven algorithm to determine the optimal geometry of scaffolds for bone regeneration that is the most suited to specific boundary and loading conditions. In spite of the huge number of articles investigating different unit cells for porous biomaterials, no studies are reported in the literature that optimize the geometric parameters of such unit cells based on mechanobiological criteria. Parametric finite element models of scaffolds with rhombicuboctahedron unit cell were developed and incorporated into an optimization algorithm that combines them with a computational mechanobiological model. The algorithm perturbs iteratively the geometry of the unit cell until the best scaffold geometry is identified, i.e. the geometry that allows to maximize the formation of bone. Performances of scaffolds with rhombicuboctahedron unit cell were compared with those of other scaffolds with hexahedron unit cells. We found that scaffolds with rhombicuboctahedron unit cell are particularly suited for supporting medium-low loads, while, for higher loads, scaffolds with hexahedron unit cells are preferable. The proposed algorithm can guide the orthopaedic/surgeon in the choice of the best scaffold to be implanted in a patient-specific anatomic region. Copyright © 2017 Elsevier B.V. All rights reserved.

Problem Solving through an Optimization Problem in Geometry

ERIC Educational Resources Information Center

Poon, Kin Keung; Wong, Hang-Chi

2011-01-01

This article adapts the problem-solving model developed by Polya to investigate and give an innovative approach to discuss and solve an optimization problem in geometry: the Regiomontanus Problem and its application to football. Various mathematical tools, such as calculus, inequality and the properties of circles, are used to explore and reflect…

Design and Optimization of AlN based RF MEMS Switches

NASA Astrophysics Data System (ADS)

Hasan Ziko, Mehadi; Koel, Ants

2018-05-01

Radio frequency microelectromechanical system (RF MEMS) switch technology might have potential to replace the semiconductor technology in future communication systems as well as communication satellites, wireless and mobile phones. This study is to explore the possibilities of RF MEMS switch design and optimization with aluminium nitride (AlN) thin film as the piezoelectric actuation material. Achieving low actuation voltage and high contact force with optimal geometry using the principle of piezoelectric effect is the main motivation for this research. Analytical and numerical modelling of single beam type RF MEMS switch used to analyse the design parameters and optimize them for the minimum actuation voltage and high contact force. An analytical model using isotropic AlN material properties used to obtain the optimal parameters. The optimized geometry of the device length, width and thickness are 2000 µm, 500 µm and 0.6 µm respectively obtained for the single beam RF MEMS switch. Low actuation voltage and high contact force with optimal geometry are less than 2 Vand 100 µN obtained by analytical analysis. Additionally, the single beam RF MEMS switch are optimized and validated by comparing the analytical and finite element modelling (FEM) analysis.

Development of Pelton turbine using numerical simulation

NASA Astrophysics Data System (ADS)

Patel, K.; Patel, B.; Yadav, M.; Foggia, T.

2010-08-01

This paper describes recent research and development activities in the field of Pelton turbine design. Flow inside Pelton turbine is most complex due to multiphase (mixture of air and water) and free surface in nature. Numerical calculation is useful to understand flow physics as well as effect of geometry on flow. The optimized design is obtained using in-house special optimization loop. Either single phase or two phase unsteady numerical calculation could be performed. Numerical results are used to visualize the flow pattern in the water passage and to predict performance of Pelton turbine at full load as well as at part load. Model tests are conducted to determine performance of turbine and it shows good agreement with numerically predicted performance.

Tip vortices in the actuator line model

NASA Astrophysics Data System (ADS)

Martinez, Luis; Meneveau, Charles

2017-11-01

The actuator line model (ALM) is a widely used tool to represent the wind turbine blades in computational fluid dynamics without the need to resolve the full geometry of the blades. The ALM can be optimized to represent the `correct' aerodynamics of the blades by choosing an appropriate smearing length scale ɛ. This appropriate length scale creates a tip vortex which induces a downwash near the tip of the blade. A theoretical frame-work is used to establish a solution to the induced velocity created by a tip vortex as a function of the smearing length scale ɛ. A correction is presented which allows the use of a non-optimal smearing length scale but still provides the downwash which would be induced using the optimal length scale. Thanks to the National Science Foundation (NSF) who provided financial support for this research via Grants IGERT 0801471, IIA-1243482 (the WINDINSPIRE project) and ECCS-1230788.

SPOC Benchmark Case: SNRE Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vishal Patel; Michael Eades; Claude Russel Joyner II

The Small Nuclear Rocket Engine (SNRE) was modeled in the Center for Space Nuclear Research’s (CSNR) Space Propulsion Optimization Code (SPOC). SPOC aims to create nuclear thermal propulsion (NTP) geometries quickly to perform parametric studies on design spaces of historic and new NTP designs. The SNRE geometry was modeled in SPOC and a critical core with a reasonable amount of criticality margin was found. The fuel, tie-tubes, reflector, and control drum masses were predicted rather well. These are all very important for neutronics calculations so the active reactor geometries created with SPOC can continue to be trusted. Thermal calculations ofmore » the average and hot fuel channels agreed very well. The specific impulse calculations used historically and in SPOC disagree so mass flow rates and impulses differed. Modeling peripheral and power balance components that do not affect nuclear characteristics of the core is not a feature of SPOC and as such, these components should continue to be designed using other tools. A full paper detailing the available SNRE data and comparisons with SPOC outputs will be submitted as a follow-up to this abstract.« less

A Hybrid Approach for Efficient Modeling of Medium-Frequency Propagation in Coal Mines

PubMed Central

Brocker, Donovan E.; Sieber, Peter E.; Waynert, Joseph A.; Li, Jingcheng; Werner, Pingjuan L.; Werner, Douglas H.

2015-01-01

An efficient procedure for modeling medium frequency (MF) communications in coal mines is introduced. In particular, a hybrid approach is formulated and demonstrated utilizing ideal transmission line equations to model MF propagation in combination with full-wave sections used for accurate simulation of local antenna-line coupling and other near-field effects. This work confirms that the hybrid method accurately models signal propagation from a source to a load for various system geometries and material compositions, while significantly reducing computation time. With such dramatic improvement to solution times, it becomes feasible to perform large-scale optimizations with the primary motivation of improving communications in coal mines both for daily operations and emergency response. Furthermore, it is demonstrated that the hybrid approach is suitable for modeling and optimizing large communication networks in coal mines that may otherwise be intractable to simulate using traditional full-wave techniques such as moment methods or finite-element analysis. PMID:26478686

Optimization and surgical design for applications in pediatric cardiology

NASA Astrophysics Data System (ADS)

Marsden, Alison; Bernstein, Adam; Taylor, Charles; Feinstein, Jeffrey

2007-11-01

The coupling of shape optimization to cardiovascular blood flow simulations has potential to improve the design of current surgeries and to eventually allow for optimization of surgical designs for individual patients. This is particularly true in pediatric cardiology, where geometries vary dramatically between patients, and unusual geometries can lead to unfavorable hemodynamic conditions. Interfacing shape optimization to three-dimensional, time-dependent fluid mechanics problems is particularly challenging because of the large computational cost and the difficulty in computing objective function gradients. In this work a derivative-free optimization algorithm is coupled to a three-dimensional Navier-Stokes solver that has been tailored for cardiovascular applications. The optimization code employs mesh adaptive direct search in conjunction with a Kriging surrogate. This framework is successfully demonstrated on several geometries representative of cardiovascular surgical applications. We will discuss issues of cost function choice for surgical applications, including energy loss and wall shear stress distribution. In particular, we will discuss the creation of new designs for the Fontan procedure, a surgery done in pediatric cardiology to treat single ventricle heart defects.

Geometry Design Optimization of Functionally Graded Scaffolds for Bone Tissue Engineering: A Mechanobiological Approach.

PubMed

Boccaccio, Antonio; Uva, Antonio Emmanuele; Fiorentino, Michele; Mori, Giorgio; Monno, Giuseppe

2016-01-01

Functionally Graded Scaffolds (FGSs) are porous biomaterials where porosity changes in space with a specific gradient. In spite of their wide use in bone tissue engineering, possible models that relate the scaffold gradient to the mechanical and biological requirements for the regeneration of the bony tissue are currently missing. In this study we attempt to bridge the gap by developing a mechanobiology-based optimization algorithm aimed to determine the optimal graded porosity distribution in FGSs. The algorithm combines the parametric finite element model of a FGS, a computational mechano-regulation model and a numerical optimization routine. For assigned boundary and loading conditions, the algorithm builds iteratively different scaffold geometry configurations with different porosity distributions until the best microstructure geometry is reached, i.e. the geometry that allows the amount of bone formation to be maximized. We tested different porosity distribution laws, loading conditions and scaffold Young's modulus values. For each combination of these variables, the explicit equation of the porosity distribution law-i.e the law that describes the pore dimensions in function of the spatial coordinates-was determined that allows the highest amounts of bone to be generated. The results show that the loading conditions affect significantly the optimal porosity distribution. For a pure compression loading, it was found that the pore dimensions are almost constant throughout the entire scaffold and using a FGS allows the formation of amounts of bone slightly larger than those obtainable with a homogeneous porosity scaffold. For a pure shear loading, instead, FGSs allow to significantly increase the bone formation compared to a homogeneous porosity scaffolds. Although experimental data is still necessary to properly relate the mechanical/biological environment to the scaffold microstructure, this model represents an important step towards optimizing geometry of functionally graded scaffolds based on mechanobiological criteria.

Optimal geometry for a quartz multipurpose SPM sensor.

PubMed

Stirling, Julian

2013-01-01

We propose a geometry for a piezoelectric SPM sensor that can be used for combined AFM/LFM/STM. The sensor utilises symmetry to provide a lateral mode without the need to excite torsional modes. The symmetry allows normal and lateral motion to be completely isolated, even when introducing large tips to tune the dynamic properties to optimal values.

Multilevel geometry optimization

NASA Astrophysics Data System (ADS)

Rodgers, Jocelyn M.; Fast, Patton L.; Truhlar, Donald G.

2000-02-01

Geometry optimization has been carried out for three test molecules using six multilevel electronic structure methods, in particular Gaussian-2, Gaussian-3, multicoefficient G2, multicoefficient G3, and two multicoefficient correlation methods based on correlation-consistent basis sets. In the Gaussian-2 and Gaussian-3 methods, various levels are added and subtracted with unit coefficients, whereas the multicoefficient Gaussian-x methods involve noninteger parameters as coefficients. The multilevel optimizations drop the average error in the geometry (averaged over the 18 cases) by a factor of about two when compared to the single most expensive component of a given multilevel calculation, and in all 18 cases the accuracy of the atomization energy for the three test molecules improves; with an average improvement of 16.7 kcal/mol.

Three-dimensional shape optimization of a cemented hip stem and experimental validations.

PubMed

Higa, Masaru; Tanino, Hiromasa; Nishimura, Ikuya; Mitamura, Yoshinori; Matsuno, Takeo; Ito, Hiroshi

2015-03-01

This study proposes novel optimized stem geometry with low stress values in the cement using a finite element (FE) analysis combined with an optimization procedure and experimental measurements of cement stress in vitro. We first optimized an existing stem geometry using a three-dimensional FE analysis combined with a shape optimization technique. One of the most important factors in the cemented stem design is to reduce stress in the cement. Hence, in the optimization study, we minimized the largest tensile principal stress in the cement mantle under a physiological loading condition by changing the stem geometry. As the next step, the optimized stem and the existing stem were manufactured to validate the usefulness of the numerical models and the results of the optimization in vitro. In the experimental study, strain gauges were embedded in the cement mantle to measure the strain in the cement mantle adjacent to the stems. The overall trend of the experimental study was in good agreement with the results of the numerical study, and we were able to reduce the largest stress by more than 50% in both shape optimization and strain gauge measurements. Thus, we could validate the usefulness of the numerical models and the results of the optimization using the experimental models. The optimization employed in this study is a useful approach for developing new stem designs.

A Figure-of-Merit for Design and Optimization of Inductive Power Transmission Links for Millimeter-Sized Biomedical Implants.

PubMed

Ibrahim, Ahmed; Kiani, Mehdi

2016-12-01

Power transmission efficiency (PTE) has been the key parameter for wireless power transmission (WPT) to biomedical implants with millimeter (mm) dimensions. It has been suggested that for mm-sized implants increasing the power carrier frequency (f p ) of the WPT link to hundreds of MHz improves PTE. However, increasing f p significantly reduces the maximum allowable power that can be transmitted under the specific absorption rate (SAR) constraints. This paper presents a new figure-of-merit (FoM) and a design methodology for optimal WPT to mm-sized implants via inductive coupling by striking a balance between PTE and maximum delivered power under SAR constraints (P L,SAR ). First, the optimal mm-sized receiver (Rx) coil geometry is identified for a wide range of f p to maximize the Rx coil quality factor (Q). Secondly, the optimal transmitter (Tx) coil geometry and f p are found to maximize the proposed FoM under a low-loss Rx matched-load condition. Finally, proper Tx coil and tissue spacing is identified based on FoM at the optimal f p . We demonstrate that f p in order of tens of MHz still offer higher P L,SAR and FoM, which is key in applications that demand high power such as optogenetics. An inductive link to power a 1 mm 3 implant was designed based on our FoM and verified through full-wave electromagnetic field simulations and measurements using de-embedding method. In our measurements, an Rx coil with 1 mm diameter, located 10 mm inside the tissue, achieved PTE and P L,SAR of 1.4% and 2.2 mW at f p of 20 MHz, respectively.

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

PubMed

Maradzike, Elvis; Gidofalvi, Gergely; Turney, Justin M; Schaefer, Henry F; DePrince, A Eugene

2017-09-12

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix (2-RDM)-driven complete active space self-consistent field (CASSCF) method. The active-space 2-RDM is determined using a semidefinite programing (SDP) algorithm built upon an augmented Lagrangian formalism. Expressions for analytic gradients are simplified by the fact that the Lagrangian is stationary with respect to variations in both the primal and the dual solutions to the SDP problem. Orbital response contributions to the gradient are identical to those that arise in conventional CASSCF methods in which the electronic structure of the active space is described by a full configuration interaction (CI) wave function. We explore the relative performance of variational 2-RDM (v2RDM)- and CI-driven CASSCF for the equilibrium geometries of 20 small molecules. When enforcing two-particle N-representability conditions, full-valence v2RDM-CASSCF-optimized bond lengths display a mean unsigned error of 0.0060 Å and a maximum unsigned error of 0.0265 Å, relative to those obtained from full-valence CI-CASSCF. When enforcing partial three-particle N-representability conditions, the mean and maximum unsigned errors are reduced to only 0.0006 and 0.0054 Å, respectively. For these same molecules, full-valence v2RDM-CASSCF bond lengths computed in the cc-pVQZ basis set deviate from experimentally determined ones on average by 0.017 and 0.011 Å when enforcing two- and three-particle conditions, respectively, whereas CI-CASSCF displays an average deviation of 0.010 Å. The v2RDM-CASSCF approach with two-particle conditions is also applied to the equilibrium geometry of pentacene; optimized bond lengths deviate from those derived from experiment, on average, by 0.015 Å when using a cc-pVDZ basis set and a (22e,22o) active space.

Taguchi optimization of bismuth-telluride based thermoelectric cooler

NASA Astrophysics Data System (ADS)

Anant Kishore, Ravi; Kumar, Prashant; Sanghadasa, Mohan; Priya, Shashank

2017-07-01

In the last few decades, considerable effort has been made to enhance the figure-of-merit (ZT) of thermoelectric (TE) materials. However, the performance of commercial TE devices still remains low due to the fact that the module figure-of-merit not only depends on the material ZT, but also on the operating conditions and configuration of TE modules. This study takes into account comprehensive set of parameters to conduct the numerical performance analysis of the thermoelectric cooler (TEC) using a Taguchi optimization method. The Taguchi method is a statistical tool that predicts the optimal performance with a far less number of experimental runs than the conventional experimental techniques. Taguchi results are also compared with the optimized parameters obtained by a full factorial optimization method, which reveals that the Taguchi method provides optimum or near-optimum TEC configuration using only 25 experiments against 3125 experiments needed by the conventional optimization method. This study also shows that the environmental factors such as ambient temperature and cooling coefficient do not significantly affect the optimum geometry and optimum operating temperature of TECs. The optimum TEC configuration for simultaneous optimization of cooling capacity and coefficient of performance is also provided.

Optimization of wearable microwave antenna with simplified electromagnetic model of the human body

NASA Astrophysics Data System (ADS)

Januszkiewicz, Łukasz; Barba, Paolo Di; Hausman, Sławomir

2017-12-01

In this paper the problem of optimization design of a microwave wearable antenna is investigated. Reference is made to a specific antenna design that is a wideband Vee antenna the geometry of which is characterized by 6 parameters. These parameters were automatically adjusted with an evolution strategy based algorithm EStra to obtain the impedance matching of the antenna located in the proximity of the human body. The antenna was designed to operate in the ISM (industrial, scientific, medical) band which covers the frequency range of 2.4 GHz up to 2.5 GHz. The optimization procedure used the finite-difference time-domain method based full-wave simulator with a simplified human body model. In the optimization procedure small movements of antenna towards or away of the human body that are likely to happen during real use were considered. The stability of the antenna parameters irrespective of the movements of the user's body is an important factor in wearable antenna design. The optimization procedure allowed obtaining good impedance matching for a given range of antenna distances with respect to the human body.

Development of an Optimization Methodology for the Aluminum Alloy Wheel Casting Process

NASA Astrophysics Data System (ADS)

Duan, Jianglan; Reilly, Carl; Maijer, Daan M.; Cockcroft, Steve L.; Phillion, Andre B.

2015-08-01

An optimization methodology has been developed for the aluminum alloy wheel casting process. The methodology is focused on improving the timing of cooling processes in a die to achieve improved casting quality. This methodology utilizes (1) a casting process model, which was developed within the commercial finite element package, ABAQUS™—ABAQUS is a trademark of Dassault Systèms; (2) a Python-based results extraction procedure; and (3) a numerical optimization module from the open-source Python library, Scipy. To achieve optimal casting quality, a set of constraints have been defined to ensure directional solidification, and an objective function, based on the solidification cooling rates, has been defined to either maximize, or target a specific, cooling rate. The methodology has been applied to a series of casting and die geometries with different cooling system configurations, including a 2-D axisymmetric wheel and die assembly generated from a full-scale prototype wheel. The results show that, with properly defined constraint and objective functions, solidification conditions can be improved and optimal cooling conditions can be achieved leading to process productivity and product quality improvements.

Optimal geometry toward uniform current density electrodes

NASA Astrophysics Data System (ADS)

Song, Yizhuang; Lee, Eunjung; Woo, Eung Je; Seo, Jin Keun

2011-07-01

Electrodes are commonly used to inject current into the human body in various biomedical applications such as functional electrical stimulation, defibrillation, electrosurgery, RF ablation, impedance imaging, and so on. When a highly conducting electrode makes direct contact with biological tissues, the induced current density has strong singularity along the periphery of the electrode, which may cause painful sensation or burn. Especially in impedance imaging methods such as the magnetic resonance electrical impedance tomography, we should avoid such singularity since more uniform current density underneath a current-injection electrode is desirable. In this paper, we study an optimal geometry of a recessed electrode to produce a well-distributed current density on the contact area under the electrode. We investigate the geometry of the electrode surface to minimize the edge singularity and produce nearly uniform current density on the contact area. We propose a mathematical framework for the uniform current density electrode and its optimal geometry. The theoretical results are supported by numerical simulations.

A planar comparison of actuators for vibration control of flexible structures

NASA Technical Reports Server (NTRS)

Clark, William W.; Robertshaw, Harry H.; Warrington, Thomas J.

1989-01-01

The methods and results of an analytical study comparing the effectiveness of four actuators in damping the vibrations of a planar clamped-free beam are presented. The actuators studied are two inertia-type actuators, the proof mass and reaction wheel, and two variable geometry trusses, the planar truss and the planar truss proof mass (a combination variable geometry truss/inertia-type actuator). Actuator parameters used in the models were chosen based on the results of a parametric study. A full-state, LQR optimal feedback control law was used for control in each system. Numerical simulations of each beam/actuator system were performed in response to initial condition inputs. These simulations provided information such as time response of the closed-loop system and damping provided to the beam. This information can be used to determine the 'best' actuator for a given purpose.

Evaluation and optimization of the performance of frame geometries for lithium-ion battery application by computer simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miranda, D.; Instituto Politécnico de Viana do Castelo, Viana do Castelo; Miranda, F.

2016-06-08

Tailoring battery geometries is essential for many applications, as geometry influences the delivered capacity value. Two geometries, frame and conventional, have been studied and, for a given scan rate of 330C, the square frame shows a capacity value of 305,52 Ahm{sup −2}, which is 527 times higher than the one for the conventional geometry for a constant the area of all components.

A method for performance comparison of polycentric knees and its application to the design of a knee for developing countries.

PubMed

Anand, T S; Sujatha, S

2017-08-01

Polycentric knees for transfemoral prostheses have a variety of geometries, but a survey of literature shows that there are few ways of comparing their performance. Our objective was to present a method for performance comparison of polycentric knee geometries and design a new geometry. In this work, we define parameters to compare various commercially available prosthetic knees in terms of their stability, toe clearance, maximum flexion, and so on and optimize the parameters to obtain a new knee design. We use the defined parameters and optimization to design a new knee geometry that provides the greater stability and toe clearance necessary to navigate uneven terrain which is typically encountered in developing countries. Several commercial knees were compared based on the defined parameters to determine their suitability for uneven terrain. A new knee was designed based on optimization of these parameters. Preliminary user testing indicates that the new knee is very stable and easy to use. The methodology can be used for better knee selection and design of more customized knee geometries. Clinical relevance The method provides a tool to aid in the selection and design of polycentric knees for transfemoral prostheses.

Geometrical optimization of the transmission and dispersion properties of arrayed waveguide gratings using two stigmatic point mountings.

PubMed

Muñoz, P; Pastor, D; Capmany, J; Martínez, A

2003-09-22

In this paper, the procedure to optimize flat-top Arrayed Waveguide Grating (AWG) devices in terms of transmission and dispersion properties is presented. The systematic procedure consists on the stigmatization and minimization of the Light Path Function (LPF) used in classic planar spectrograph theory. The resulting geometry arrangement for the Arrayed Waveguides (AW) and the Output Waveguides (OW) is not the classical Rowland mounting, but an arbitrary geometry arrangement. Simulation using previous published enhanced modeling show how this geometry reduces the passband ripple, asymmetry and dispersion, in a design example.

Adjoint Airfoil Optimization of Darrieus-Type Vertical Axis Wind Turbine

NASA Astrophysics Data System (ADS)

Fuchs, Roman; Nordborg, Henrik

2012-11-01

We present the feasibility of using an adjoint solver to optimize the torque of a Darrieus-type vertical axis wind turbine (VAWT). We start with a 2D cross section of a symmetrical airfoil and restrict us to low solidity ratios to minimize blade vortex interactions. The adjoint solver of the ANSYS FLUENT software package computes the sensitivities of airfoil surface forces based on a steady flow field. Hence, we find the torque of a full revolution using a weighted average of the sensitivities at different wind speeds and angles of attack. The weights are computed analytically, and the range of angles of attack is given by the tip speed ratio. Then the airfoil geometry is evolved, and the proposed methodology is evaluated by transient simulations.

On the Use of CAD and Cartesian Methods for Aerodynamic Optimization

NASA Technical Reports Server (NTRS)

Nemec, M.; Aftosmis, M. J.; Pulliam, T. H.

2004-01-01

The objective for this paper is to present the development of an optimization capability for Curt3D, a Cartesian inviscid-flow analysis package. We present the construction of a new optimization framework and we focus on the following issues: 1) Component-based geometry parameterization approach using parametric-CAD models and CAPRI. A novel geometry server is introduced that addresses the issue of parallel efficiency while only sparingly consuming CAD resources; 2) The use of genetic and gradient-based algorithms for three-dimensional aerodynamic design problems. The influence of noise on the optimization methods is studied. Our goal is to create a responsive and automated framework that efficiently identifies design modifications that result in substantial performance improvements. In addition, we examine the architectural issues associated with the deployment of a CAD-based approach in a heterogeneous parallel computing environment that contains both CAD workstations and dedicated compute engines. We demonstrate the effectiveness of the framework for a design problem that features topology changes and complex geometry.

Optimization and phase matching of fiber-laser-driven high-order harmonic generation at high repetition rate.

PubMed

Cabasse, Amélie; Machinet, Guillaume; Dubrouil, Antoine; Cormier, Eric; Constant, Eric

2012-11-15

High-repetition-rate sources are very attractive for high-order harmonic generation (HHG). However, due to their pulse characteristics (low energy, long duration), those systems require a tight focusing geometry to achieve the necessary intensity to generate harmonics. In this Letter, we investigate theoretically and experimentally the optimization of HHG in this geometry, to maximize the extreme UV (XUV) photon flux and improve the conversion efficiency. We analyze the influence of atomic gas media (Ar, Kr, or Xe), gas pressure, and interaction geometries (a gas jet and a finite and a semi-infinite gas cell). Numerical simulations allow us to define optimal conditions for HHG in this tight focusing regime and to observe the signature of on-axis phase matching. These conditions are implemented experimentally using a high-repetition-rate Yb-doped fiber laser system. We achieve optimization of emission with a recorded XUV photon flux of 4.5×10(12) photons/s generated in Xe at 100 kHz repetition rate.

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

NASA Astrophysics Data System (ADS)

Schmitz, Gunnar; Christiansen, Ove

2018-06-01

We study how with means of Gaussian Process Regression (GPR) geometry optimizations, which rely on numerical gradients, can be accelerated. The GPR interpolates a local potential energy surface on which the structure is optimized. It is found to be efficient to combine results on a low computational level (HF or MP2) with the GPR-calculated gradient of the difference between the low level method and the target method, which is a variant of explicitly correlated Coupled Cluster Singles and Doubles with perturbative Triples correction CCSD(F12*)(T) in this study. Overall convergence is achieved if both the potential and the geometry are converged. Compared to numerical gradient-based algorithms, the number of required single point calculations is reduced. Although introducing an error due to the interpolation, the optimized structures are sufficiently close to the minimum of the target level of theory meaning that the reference and predicted minimum only vary energetically in the μEh regime.

Study on Pyroelectric Harvesters with Various Geometry

PubMed Central

Siao, An-Shen; Chao, Ching-Kong; Hsiao, Chun-Ching

2015-01-01

Pyroelectric harvesters convert time-dependent temperature variations into electric current. The appropriate geometry of the pyroelectric cells, coupled with the optimal period of temperature fluctuations, is key to driving the optimal load resistance, which enhances the performance of pyroelectric harvesters. The induced charge increases when the thickness of the pyroelectric cells decreases. Moreover, the induced charge is extremely reduced for the thinner pyroelectric cell when not used for the optimal period. The maximum harvested power is achieved when a 100 μm-thick PZT (Lead zirconate titanate) cell is used to drive the optimal load resistance of about 40 MΩ. Moreover, the harvested power is greatly reduced when the working resistance diverges even slightly from the optimal load resistance. The stored voltage generated from the 75 μm-thick PZT cell is less than that from the 400 μm-thick PZT cell for a period longer than 64 s. Although the thinner PZT cell is advantageous in that it enhances the efficiency of the pyroelectric harvester, the much thinner 75 μm-thick PZT cell and the divergence from the optimal period further diminish the performance of the pyroelectric cell. Therefore, the designers of pyroelectric harvesters need to consider the coupling effect between the geometry of the pyroelectric cells and the optimal period of temperature fluctuations to drive the optimal load resistance. PMID:26270666

Geometry Design Optimization of Functionally Graded Scaffolds for Bone Tissue Engineering: A Mechanobiological Approach

PubMed Central

Boccaccio, Antonio; Uva, Antonio Emmanuele; Fiorentino, Michele; Mori, Giorgio; Monno, Giuseppe

2016-01-01

Functionally Graded Scaffolds (FGSs) are porous biomaterials where porosity changes in space with a specific gradient. In spite of their wide use in bone tissue engineering, possible models that relate the scaffold gradient to the mechanical and biological requirements for the regeneration of the bony tissue are currently missing. In this study we attempt to bridge the gap by developing a mechanobiology-based optimization algorithm aimed to determine the optimal graded porosity distribution in FGSs. The algorithm combines the parametric finite element model of a FGS, a computational mechano-regulation model and a numerical optimization routine. For assigned boundary and loading conditions, the algorithm builds iteratively different scaffold geometry configurations with different porosity distributions until the best microstructure geometry is reached, i.e. the geometry that allows the amount of bone formation to be maximized. We tested different porosity distribution laws, loading conditions and scaffold Young’s modulus values. For each combination of these variables, the explicit equation of the porosity distribution law–i.e the law that describes the pore dimensions in function of the spatial coordinates–was determined that allows the highest amounts of bone to be generated. The results show that the loading conditions affect significantly the optimal porosity distribution. For a pure compression loading, it was found that the pore dimensions are almost constant throughout the entire scaffold and using a FGS allows the formation of amounts of bone slightly larger than those obtainable with a homogeneous porosity scaffold. For a pure shear loading, instead, FGSs allow to significantly increase the bone formation compared to a homogeneous porosity scaffolds. Although experimental data is still necessary to properly relate the mechanical/biological environment to the scaffold microstructure, this model represents an important step towards optimizing geometry of functionally graded scaffolds based on mechanobiological criteria. PMID:26771746

Effect of heater geometry and cavity volume on the sensitivity of a thermal convection-based tilt sensor

NASA Astrophysics Data System (ADS)

Han, Maeum; Keon Kim, Jae; Kong, Seong Ho; Kang, Shin-Won; Jung, Daewoong

2018-06-01

This paper reports a micro-electro-mechanical-system (MEMS)-based tilt sensor using air medium. Since the working mechanism of the sensor is the thermal convection in a sealed chamber, structural parameters that can affect thermal convection must be considered to optimize the performance of the sensor. This paper presents the experimental results that were conducted by optimizing several parameters such as the heater geometry, input power and cavity volume. We observed that an increase in the heating power and cavity volume can improve the sensitivity, and heater geometry plays important role in performance of the sensor.

Frequency Bandwidth Optimization of Left-Handed Metamaterial

NASA Technical Reports Server (NTRS)

Chevalier, Christine T.; Wilson, Jeffrey D.

2004-01-01

Recently, left-handed metamaterials (LHM s) have been demonstrated with an effective negative index of refraction and with antiparallel group and phase velocities for microwave radiation over a narrow frequency bandwidth. In order to take advantage of these characteristics for practical applications, it will be beneficial to develop LHM s with increased frequency bandwidth response and lower losses. In this paper a commercial three-dimensional electromagnetic simulation code is used to explore the effects of geometry parameter variations on the frequency bandwidth of a LHM at microwave frequencies. Utilizing an optimizing routine in the code, a geometry was generated with a bandwidth more than twice as large as the original geometry.

Aerodynamic Design of Complex Configurations Using Cartesian Methods and CAD Geometry

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.; Pulliam, Thomas H.

2003-01-01

The objective for this paper is to present the development of an optimization capability for the Cartesian inviscid-flow analysis package of Aftosmis et al. We evaluate and characterize the following modules within the new optimization framework: (1) A component-based geometry parameterization approach using a CAD solid representation and the CAPRI interface. (2) The use of Cartesian methods in the development Optimization techniques using a genetic algorithm. The discussion and investigations focus on several real world problems of the optimization process. We examine the architectural issues associated with the deployment of a CAD-based design approach in a heterogeneous parallel computing environment that contains both CAD workstations and dedicated compute nodes. In addition, we study the influence of noise on the performance of optimization techniques, and the overall efficiency of the optimization process for aerodynamic design of complex three-dimensional configurations. of automated optimization tools. rithm and a gradient-based algorithm.

LG-ANALYST: linguistic geometry for master air attack planning

NASA Astrophysics Data System (ADS)

Stilman, Boris; Yakhnis, Vladimir; Umanskiy, Oleg

2003-09-01

We investigate the technical feasibility of implementing LG-ANALYST, a new software tool based on the Linguistic Geometry (LG) approach. The tool will be capable of modeling and providing solutions to Air Force related battlefield problems and of conducting multiple experiments to verify the quality of the solutions it generates. LG-ANALYST will support generation of the Fast Master Air Attack Plan (MAAP) with subsequent conversion into Air Tasking Order (ATO). An Air Force mission is modeled employing abstract board games (ABG). Such a mission may include, for example, an aircraft strike package moving to a target area with the opposing side having ground-to-air missiles, anti-aircraft batteries, fighter wings, and radars. The corresponding abstract board captures 3D air space, terrain, the aircraft trajectories, positions of the batteries, strategic features of the terrain, such as bridges, and their status, radars and illuminated space, etc. Various animated views are provided by LG-ANALYST including a 3D view for realistic representation of the battlespace and a 2D view for ease of analysis and control. LG-ANALYST will allow a user to model full scale intelligent enemy, plan in advance, re-plan and control in real time Blue and Red forces by generating optimal (or near-optimal) strategies for all sides of a conflict.

A method to optimize the shield compact and lightweight combining the structure with components together by genetic algorithm and MCNP code.

PubMed

Cai, Yao; Hu, Huasi; Pan, Ziheng; Hu, Guang; Zhang, Tao

2018-05-17

To optimize the shield for neutrons and gamma rays compact and lightweight, a method combining the structure and components together was established employing genetic algorithms and MCNP code. As a typical case, the fission energy spectrum of 235 U which mixed neutrons and gamma rays was adopted in this study. Six types of materials were presented and optimized by the method. Spherical geometry was adopted in the optimization after checking the geometry effect. Simulations have made to verify the reliability of the optimization method and the efficiency of the optimized materials. To compare the materials visually and conveniently, the volume and weight needed to build a shield are employed. The results showed that, the composite multilayer material has the best performance. Copyright © 2018 Elsevier Ltd. All rights reserved.

Topology Optimization using the Level Set and eXtended Finite Element Methods: Theory and Applications

NASA Astrophysics Data System (ADS)

Villanueva Perez, Carlos Hernan

Computational design optimization provides designers with automated techniques to develop novel and non-intuitive optimal designs. Topology optimization is a design optimization technique that allows for the evolution of a broad variety of geometries in the optimization process. Traditional density-based topology optimization methods often lack a sufficient resolution of the geometry and physical response, which prevents direct use of the optimized design in manufacturing and the accurate modeling of the physical response of boundary conditions. The goal of this thesis is to introduce a unified topology optimization framework that uses the Level Set Method (LSM) to describe the design geometry and the eXtended Finite Element Method (XFEM) to solve the governing equations and measure the performance of the design. The methodology is presented as an alternative to density-based optimization approaches, and is able to accommodate a broad range of engineering design problems. The framework presents state-of-the-art methods for immersed boundary techniques to stabilize the systems of equations and enforce the boundary conditions, and is studied with applications in 2D and 3D linear elastic structures, incompressible flow, and energy and species transport problems to test the robustness and the characteristics of the method. A comparison of the framework against density-based topology optimization approaches is studied with regards to convergence, performance, and the capability to manufacture the designs. Furthermore, the ability to control the shape of the design to operate within manufacturing constraints is developed and studied. The analysis capability of the framework is validated quantitatively through comparison against previous benchmark studies, and qualitatively through its application to topology optimization problems. The design optimization problems converge to intuitive designs and resembled well the results from previous 2D or density-based studies.

Bootstrapping on Undirected Binary Networks Via Statistical Mechanics

NASA Astrophysics Data System (ADS)

Fushing, Hsieh; Chen, Chen; Liu, Shan-Yu; Koehl, Patrice

2014-09-01

We propose a new method inspired from statistical mechanics for extracting geometric information from undirected binary networks and generating random networks that conform to this geometry. In this method an undirected binary network is perceived as a thermodynamic system with a collection of permuted adjacency matrices as its states. The task of extracting information from the network is then reformulated as a discrete combinatorial optimization problem of searching for its ground state. To solve this problem, we apply multiple ensembles of temperature regulated Markov chains to establish an ultrametric geometry on the network. This geometry is equipped with a tree hierarchy that captures the multiscale community structure of the network. We translate this geometry into a Parisi adjacency matrix, which has a relative low energy level and is in the vicinity of the ground state. The Parisi adjacency matrix is then further optimized by making block permutations subject to the ultrametric geometry. The optimal matrix corresponds to the macrostate of the original network. An ensemble of random networks is then generated such that each of these networks conforms to this macrostate; the corresponding algorithm also provides an estimate of the size of this ensemble. By repeating this procedure at different scales of the ultrametric geometry of the network, it is possible to compute its evolution entropy, i.e. to estimate the evolution of its complexity as we move from a coarse to a fine description of its geometric structure. We demonstrate the performance of this method on simulated as well as real data networks.

An approach to multiobjective optimization of rotational therapy. II. Pareto optimal surfaces and linear combinations of modulated blocked arcs for a prostate geometry.

PubMed

Pardo-Montero, Juan; Fenwick, John D

2010-06-01

The purpose of this work is twofold: To further develop an approach to multiobjective optimization of rotational therapy treatments recently introduced by the authors [J. Pardo-Montero and J. D. Fenwick, "An approach to multiobjective optimization of rotational therapy," Med. Phys. 36, 3292-3303 (2009)], especially regarding its application to realistic geometries, and to study the quality (Pareto optimality) of plans obtained using such an approach by comparing them with Pareto optimal plans obtained through inverse planning. In the previous work of the authors, a methodology is proposed for constructing a large number of plans, with different compromises between the objectives involved, from a small number of geometrically based arcs, each arc prioritizing different objectives. Here, this method has been further developed and studied. Two different techniques for constructing these arcs are investigated, one based on image-reconstruction algorithms and the other based on more common gradient-descent algorithms. The difficulty of dealing with organs abutting the target, briefly reported in previous work of the authors, has been investigated using partial OAR unblocking. Optimality of the solutions has been investigated by comparison with a Pareto front obtained from inverse planning. A relative Euclidean distance has been used to measure the distance of these plans to the Pareto front, and dose volume histogram comparisons have been used to gauge the clinical impact of these distances. A prostate geometry has been used for the study. For geometries where a blocked OAR abuts the target, moderate OAR unblocking can substantially improve target dose distribution and minimize hot spots while not overly compromising dose sparing of the organ. Image-reconstruction type and gradient-descent blocked-arc computations generate similar results. The Pareto front for the prostate geometry, reconstructed using a large number of inverse plans, presents a hockey-stick shape comprising two regions: One where the dose to the target is close to prescription and trade-offs can be made between doses to the organs at risk and (small) changes in target dose, and one where very substantial rectal sparing is achieved at the cost of large target underdosage. Plans computed following the approach using a conformal arc and four blocked arcs generally lie close to the Pareto front, although distances of some plans from high gradient regions of the Pareto front can be greater. Only around 12% of plans lie a relative Euclidean distance of 0.15 or greater from the Pareto front. Using the alternative distance measure of Craft ["Calculating and controlling the error of discrete representations of Pareto surfaces in convex multi-criteria optimization," Phys. Medica (to be published)], around 2/5 of plans lie more than 0.05 from the front. Computation of blocked arcs is quite fast, the algorithms requiring 35%-80% of the running time per iteration needed for conventional inverse plan computation. The geometry-based arc approach to multicriteria optimization of rotational therapy allows solutions to be obtained that lie close to the Pareto front. Both the image-reconstruction type and gradient-descent algorithms produce similar modulated arcs, the latter one perhaps being preferred because it is more easily implementable in standard treatment planning systems. Moderate unblocking provides a good way of dealing with OARs which abut the PTV. Optimization of geometry-based arcs is faster than usual inverse optimization of treatment plans, making this approach more rapid than an inverse-based Pareto front reconstruction.

Use of CAD Geometry in MDO

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

1996-01-01

The purpose of this paper is to discuss the use of Computer-Aided Design (CAD) geometry in a Multi-Disciplinary Design Optimization (MDO) environment. Two techniques are presented to facilitate the use of CAD geometry by different disciplines, such as Computational Fluid Dynamics (CFD) and Computational Structural Mechanics (CSM). One method is to transfer the load from a CFD grid to a CSM grid. The second method is to update the CAD geometry for CSM deflection.

A theoretical investigation on optimal structures of ethane clusters (C2H6)n with n ≤ 25 and their building-up principle.

PubMed

Takeuchi, Hiroshi

2011-05-01

Geometry optimization of ethane clusters (C(2)H(6))(n) in the range of n ≤ 25 is carried out with a Morse potential. A heuristic method based on perturbations of geometries is used to locate global minima of the clusters. The following perturbations are carried out: (1) the molecule or group with the highest energy is moved to the interior of a cluster, (2) it is moved to stable positions on the surface of a cluster, and (3) orientations of one and two molecules are randomly modified. The geometry obtained after each perturbation is optimized by a quasi-Newton method. The global minimum of the dimer is consistent with that previously reported. The putative global minima of the clusters with 3 ≤ n ≤ 25 are first proposed and their building-up principle is discussed. Copyright © 2010 Wiley Periodicals, Inc.

Electronic and geometric properties of ETS-10: QM/MM studies of cluster models.

PubMed

Zimmerman, Anne Marie; Doren, Douglas J; Lobo, Raul F

2006-05-11

Hybrid DFT/MM methods have been used to investigate the electronic and geometric properties of the microporous titanosilicate ETS-10. A comparison of finite length and periodic models demonstrates that band gap energies for ETS-10 can be well represented with relatively small cluster models. Optimization of finite clusters leads to different local geometries for bulk and end sites, where the local bulk TiO6 geometry is in good agreement with recent experimental results. Geometry optimizations reveal that any asymmetry within the axial O-Ti-O chain is negligible. The band gap in the optimized model corresponds to a O(2p) --> Tibulk(3d) transition. The results suggest that the three Ti atom, single chain, symmetric, finite cluster is an effective model for the geometric and electronic properties of bulk and end TiO6 groups in ETS-10.

Optimizing RF gun cavity geometry within an automated injector design system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alicia Hofler ,Pavel Evtushenko

2011-03-28

RF guns play an integral role in the success of several light sources around the world, and properly designed and optimized cw superconducting RF (SRF) guns can provide a path to higher average brightness. As the need for these guns grows, it is important to have automated optimization software tools that vary the geometry of the gun cavity as part of the injector design process. This will allow designers to improve existing designs for present installations, extend the utility of these guns to other applications, and develop new designs. An evolutionary algorithm (EA) based system can provide this capability becausemore » EAs can search in parallel a large parameter space (often non-linear) and in a relatively short time identify promising regions of the space for more careful consideration. The injector designer can then evaluate more cavity design parameters during the injector optimization process against the beam performance requirements of the injector. This paper will describe an extension to the APISA software that allows the cavity geometry to be modified as part of the injector optimization and provide examples of its application to existing RF and SRF gun designs.« less

Validating a new methodology for optical probe design and image registration in fNIRS studies

PubMed Central

Wijeakumar, Sobanawartiny; Spencer, John P.; Bohache, Kevin; Boas, David A.; Magnotta, Vincent A.

2015-01-01

Functional near-infrared spectroscopy (fNIRS) is an imaging technique that relies on the principle of shining near-infrared light through tissue to detect changes in hemodynamic activation. An important methodological issue encountered is the creation of optimized probe geometry for fNIRS recordings. Here, across three experiments, we describe and validate a processing pipeline designed to create an optimized, yet scalable probe geometry based on selected regions of interest (ROIs) from the functional magnetic resonance imaging (fMRI) literature. In experiment 1, we created a probe geometry optimized to record changes in activation from target ROIs important for visual working memory. Positions of the sources and detectors of the probe geometry on an adult head were digitized using a motion sensor and projected onto a generic adult atlas and a segmented head obtained from the subject's MRI scan. In experiment 2, the same probe geometry was scaled down to fit a child's head and later digitized and projected onto the generic adult atlas and a segmented volume obtained from the child's MRI scan. Using visualization tools and by quantifying the amount of intersection between target ROIs and channels, we show that out of 21 ROIs, 17 and 19 ROIs intersected with fNIRS channels from the adult and child probe geometries, respectively. Further, both the adult atlas and adult subject-specific MRI approaches yielded similar results and can be used interchangeably. However, results suggest that segmented heads obtained from MRI scans be used for registering children's data. Finally, in experiment 3, we further validated our processing pipeline by creating a different probe geometry designed to record from target ROIs involved in language and motor processing. PMID:25705757

Optimization of the Hartmann-Shack microlens array

NASA Astrophysics Data System (ADS)

de Oliveira, Otávio Gomes; de Lima Monteiro, Davies William

2011-04-01

In this work we propose to optimize the microlens-array geometry for a Hartmann-Shack wavefront sensor. The optimization makes possible that regular microlens arrays with a larger number of microlenses are replaced by arrays with fewer microlenses located at optimal sampling positions, with no increase in the reconstruction error. The goal is to propose a straightforward and widely accessible numerical method to calculate an optimized microlens array for a known aberration statistics. The optimization comprises the minimization of the wavefront reconstruction error and/or the number of necessary microlenses in the array. We numerically generate, sample and reconstruct the wavefront, and use a genetic algorithm to discover the optimal array geometry. Within an ophthalmological context, as a case study, we demonstrate that an array with only 10 suitably located microlenses can be used to produce reconstruction errors as small as those of a 36-microlens regular array. The same optimization procedure can be employed for any application where the wavefront statistics is known.

Knowledge-based system for detailed blade design of turbines

NASA Astrophysics Data System (ADS)

Goel, Sanjay; Lamson, Scott

1994-03-01

A design optimization methodology that couples optimization techniques to CFD analysis for design of airfoils is presented. This technique optimizes 2D airfoil sections of a blade by minimizing the deviation of the actual Mach number distribution on the blade surface from a smooth fit of the distribution. The airfoil is not reverse engineered by specification of a precise distribution of the desired Mach number plot, only general desired characteristics of the distribution are specified for the design. Since the Mach number distribution is very complex, and cannot be conveniently represented by a single polynomial, it is partitioned into segments, each of which is characterized by a different order polynomial. The sum of the deviation of all the segments is minimized during optimization. To make intelligent changes to the airfoil geometry, it needs to be associated with features observed in the Mach number distribution. Associating the geometry parameters with independent features of the distribution is a fairly complex task. Also, for different optimization techniques to work efficiently the airfoil geometry needs to be parameterized into independent parameters, with enough degrees of freedom for adequate geometry manipulation. A high-pressure, low reaction steam turbine blade section was optimized using this methodology. The Mach number distribution was partitioned into pressure and suction surfaces and the suction surface distribution was further subdivided into leading edge, mid section and trailing edge sections. Two different airfoil representation schemes were used for defining the design variables of the optimization problem. The optimization was performed by using a combination of heuristic search and numerical optimization. The optimization results for the two schemes are discussed in the paper. The results are also compared to a manual design improvement study conducted independently by an experienced airfoil designer. The turbine blade optimization system (TBOS) is developed using the described methodology of coupling knowledge engineering with multiple search techniques for blade shape optimization. TBOS removes a major bottleneck in the design cycle by performing multiple design optimizations in parallel, and improves design quality at the same time. TBOS not only improves the design but also the designers' quality of work by taking the mundane repetitive task of design iterations away and leaving them more time for innovative design.

Nozzle design study for a quasi-axisymmetric scramjet-powered vehicle at Mach 7.9 flight conditions

NASA Astrophysics Data System (ADS)

Tanimizu, Katsuyoshi; Mee, David J.; Stalker, Raymond J.; Jacobs, Peter A.

2013-09-01

A nozzle shape optimization study for a quasi-axisymmetric scramjet has been performed for a Mach 7.9 operating condition with hydrogen fuel, aiming at the application of a hypersonic airbreathing vehicle. In this study, the nozzle geometry which is parameterized by a set of design variables, is optimized for the single objective of maximum net thrust using an in-house CFD solver for inviscid flowfields with a simple force prediction methodology. The combustion is modelled using a simple chemical reaction code. The effects of the nozzle design on the overall vehicle performance are discussed. For the present geometry, net thrust is achieved for the optimized vehicle design. The results of the nozzle-optimization study show that performance is limited by the nozzle area ratio that can be incorporated into the vehicle without leading to too large a base diameter of the vehicle and increasing the external drag of the vehicle. This study indicates that it is very difficult to achieve positive thrust at Mach 7.9 using the basic geometry investigated.

Minimal Paths in the City Block: Human Performance on Euclidean and Non-Euclidean Traveling Salesperson Problems

ERIC Educational Resources Information Center

Walwyn, Amy L.; Navarro, Daniel J.

2010-01-01

An experiment is reported comparing human performance on two kinds of visually presented traveling salesperson problems (TSPs), those reliant on Euclidean geometry and those reliant on city block geometry. Across multiple array sizes, human performance was near-optimal in both geometries, but was slightly better in the Euclidean format. Even so,…

Jet Mixing and Emission Characteristics of Transverse Jets in Annular and Cylindrical Confined Crossflow

NASA Technical Reports Server (NTRS)

Bain, D. B.; Smith, C. E.; Holdeman, J. D.

1995-01-01

Three dimensional turbulent reacting CFD analyses were performed on transverse jets injected into annular and cylindrical (can) confined crossflows. The goal was to identify and assess mixing differences between annular and can geometries. The approach taken was to optimize both annular and can configurations by systematically varying orifice spacing until lowest emissions were achieved, and then compare the results. Numerical test conditions consisted of a jet-to-mainstream mass-flow ratio of 3.2 and a jet-to-mainstream momentum-flux ratio (J) of 30. The computational results showed that the optimized geometries had similar emission levels at the exit of the mixing section although the annular configuration did mix-out faster. For lowest emissions, the density correlation parameter (C = (S/H) square root of J) was 2.35 for the annular geometry and 3.5 for the can geometry. For the annular geometry, the constant was about twice the value seen for jet mixing at low mass-flow ratios (i.e., MR less than 0.5). For the can geometry, the constant was about 1 1/2 times the value seen for low mass-flow ratios.

First principles electron-correlated calculations of optical absorption in magnesium clusters★

NASA Astrophysics Data System (ADS)

Shinde, Ravindra; Shukla, Alok

2017-11-01

In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

Potential for Integrating Entry Guidance into the Multi-Disciplinary Entry Vehicle Optimization Environment

NASA Technical Reports Server (NTRS)

D'souza, Sarah N.; Kinney, David J.; Garcia, Joseph A.; Sarigul-Klijn, Nesrin

2014-01-01

The state-of-the-art in vehicle design decouples flight feasible trajectory generation from the optimization process of an entry spacecraft shape. The disadvantage to this decoupled process is seen when a particular aeroshell does not meet in-flight requirements when integrated into Guidance, Navigation, and Control simulations. It is postulated that the integration of a guidance algorithm into the design process will provide a real-time, rapid trajectory generation technique to enhance the robustness of vehicle design solutions. The potential benefit of this integration is a reduction in design cycles (possible cost savings) and increased accuracy in the aerothermal environment (possible mass savings). This work examines two aspects: 1) the performance of a reference tracking guidance algorithm for five different geometries with the same reference trajectory and 2) the potential of mass savings from improved aerothermal predictions. An Apollo Derived Guidance (ADG) algorithm is used in this study. The baseline geometry and five test case geometries were flown using the same baseline trajectory. The guided trajectory results are compared to separate trajectories determined in a vehicle optimization study conducted for NASA's Mars Entry, Descent, and Landing System Analysis. This study revealed several aspects regarding the potential gains and required developments for integrating a guidance algorithm into the vehicle optimization environment. First, the generation of flight feasible trajectories is only as good as the robustness of the guidance algorithm. The set of dispersed geometries modelled aerodynamic dispersions that ranged from +/-1% to +/-17% and a single extreme case was modelled where the aerodynamics were approximately 80% less than the baseline geometry. The ADG, as expected, was able to guide the vehicle into the aeroshell separation box at the target location for dispersions up to 17%, but failed for the 80% dispersion cases. Finally, the results revealed that including flight feasible trajectories for a set of dispersed geometries has the potential to save mass up to 430 kg.

Topology optimization of a gas-turbine engine part

NASA Astrophysics Data System (ADS)

Faskhutdinov, R. N.; Dubrovskaya, A. S.; Dongauzer, K. A.; Maksimov, P. V.; Trufanov, N. A.

2017-02-01

One of the key goals of aerospace industry is a reduction of the gas turbine engine weight. The solution of this task consists in the design of gas turbine engine components with reduced weight retaining their functional capabilities. Topology optimization of the part geometry leads to an efficient weight reduction. A complex geometry can be achieved in a single operation with the Selective Laser Melting technology. It should be noted that the complexity of structural features design does not affect the product cost in this case. Let us consider a step-by-step procedure of topology optimization by an example of a gas turbine engine part.

Aerothermodynamic shape optimization of hypersonic blunt bodies

NASA Astrophysics Data System (ADS)

Eyi, Sinan; Yumuşak, Mine

2015-07-01

The aim of this study is to develop a reliable and efficient design tool that can be used in hypersonic flows. The flow analysis is based on the axisymmetric Euler/Navier-Stokes and finite-rate chemical reaction equations. The equations are coupled simultaneously and solved implicitly using Newton's method. The Jacobian matrix is evaluated analytically. A gradient-based numerical optimization is used. The adjoint method is utilized for sensitivity calculations. The objective of the design is to generate a hypersonic blunt geometry that produces the minimum drag with low aerodynamic heating. Bezier curves are used for geometry parameterization. The performances of the design optimization method are demonstrated for different hypersonic flow conditions.

Computational analysis of forebody tangential slot blowing on the high alpha research vehicle

NASA Technical Reports Server (NTRS)

Gee, Ken

1995-01-01

A numerical analysis of forebody tangential slot blowing as a means of generating side force and yawing moment is conducted using an aircraft geometry. The Reynolds-averaged, thin-layer, Navier-Stokes equations are solved using a partially flux-split, approximately-factored algorithm. An algebraic turbulence model is used to determine the turbulent eddy viscosity values. Solutions are obtained using both patched and overset grid systems. In the patched grid model, and actuator plane is used to introduce jet variables into the flow field. The overset grid model is used to model the physical slot geometry and facilitate modeling of the full aircraft configuration. A slot optimization study indicates that a short slot located close to the nose of the aircraft provided the most side force and yawing moment per unit blowing coefficient. Comparison of computed surface pressure with that obtained in full-scale wind tunnel tests produce good agreement, indicating the numerical method and grid system used in the study are valid. Full aircraft computations resolve the changes in vortex burst point due to blowing. A time-accurate full-aircraft solution shows the effect of blowing on the changes in the frequency of the aerodynamic loads over the vertical tails. A study of the effects of freestream Mach number and various jet parameters indicates blowing remains effective through the transonic Mach range. An investigation of the force onset time lag associated with forebody blowing shows the lag to be minimal. The knowledge obtained in this study may be applied to the design of a forebody tangential slot blowing system for use on flight aircraft.

Aerodynamic Optimization of Rocket Control Surface Geometry Using Cartesian Methods and CAD Geometry

NASA Technical Reports Server (NTRS)

Nelson, Andrea; Aftosmis, Michael J.; Nemec, Marian; Pulliam, Thomas H.

2004-01-01

Aerodynamic design is an iterative process involving geometry manipulation and complex computational analysis subject to physical constraints and aerodynamic objectives. A design cycle consists of first establishing the performance of a baseline design, which is usually created with low-fidelity engineering tools, and then progressively optimizing the design to maximize its performance. Optimization techniques have evolved from relying exclusively on designer intuition and insight in traditional trial and error methods, to sophisticated local and global search methods. Recent attempts at automating the search through a large design space with formal optimization methods include both database driven and direct evaluation schemes. Databases are being used in conjunction with surrogate and neural network models as a basis on which to run optimization algorithms. Optimization algorithms are also being driven by the direct evaluation of objectives and constraints using high-fidelity simulations. Surrogate methods use data points obtained from simulations, and possibly gradients evaluated at the data points, to create mathematical approximations of a database. Neural network models work in a similar fashion, using a number of high-fidelity database calculations as training iterations to create a database model. Optimal designs are obtained by coupling an optimization algorithm to the database model. Evaluation of the current best design then gives either a new local optima and/or increases the fidelity of the approximation model for the next iteration. Surrogate methods have also been developed that iterate on the selection of data points to decrease the uncertainty of the approximation model prior to searching for an optimal design. The database approximation models for each of these cases, however, become computationally expensive with increase in dimensionality. Thus the method of using optimization algorithms to search a database model becomes problematic as the number of design variables is increased.

Multi-segment detector array for hybrid reflection-mode ultrasound and optoacoustic tomography (Conference Presentation)

NASA Astrophysics Data System (ADS)

Merčep, Elena; Burton, Neal C.; Deán-Ben, Xosé Luís.; Razansky, Daniel

2017-02-01

The complementary contrast of the optoacoustic (OA) and pulse-echo ultrasound (US) modalities makes the combined usage of these imaging technologies highly advantageous. Due to the different physical contrast mechanisms development of a detector array optimally suited for both modalities is one of the challenges to efficient implementation of a single OA-US imaging device. We demonstrate imaging performance of the first hybrid detector array whose novel design, incorporating array segments of linear and concave geometry, optimally supports image acquisition in both reflection-mode ultrasonography and optoacoustic tomography modes. Hybrid detector array has a total number of 256 elements and three segments of different geometry and variable pitch size: a central 128-element linear segment with pitch of 0.25mm, ideally suited for pulse-echo US imaging, and two external 64-elements segments with concave geometry and 0.6mm pitch optimized for OA image acquisition. Interleaved OA and US image acquisition with up to 25 fps is facilitated through a custom-made multiplexer unit. Spatial resolution of the transducer was characterized in numerical simulations and validated in phantom experiments and comprises 230 and 300 μm in the respective OA and US imaging modes. Imaging performance of the multi-segment detector array was experimentally shown in a series of imaging sessions with healthy volunteers. Employing mixed array geometries allows at the same time achieving excellent OA contrast with a large field of view, and US contrast for complementary structural features with reduced side-lobes and improved resolution. The newly designed hybrid detector array that comprises segments of linear and concave geometries optimally fulfills requirements for efficient US and OA imaging and may expand the applicability of the developed hybrid OPUS imaging technology and accelerate its clinical translation.

A low-cost, high-yield fabrication method for producing optimized biomimetic dry adhesives

NASA Astrophysics Data System (ADS)

Sameoto, D.; Menon, C.

2009-11-01

We present a low-cost, large-scale method of fabricating biomimetic dry adhesives. This process is useful because it uses all photosensitive polymers with minimum fabrication costs or complexity to produce molds for silicone-based dry adhesives. A thick-film lift-off process is used to define molds using AZ 9260 photoresist, with a slow acting, deep UV sensitive material, PMGI, used as both an adhesion promoter for the AZ 9260 photoresist and as an undercutting material to produce mushroom-shaped fibers. The benefits to this process are ease of fabrication, wide range of potential layer thicknesses, no special surface treatment requirements to demold silicone adhesives and easy stripping of the full mold if process failure does occur. Sylgard® 184 silicone is used to cast full sheets of biomimetic dry adhesives off 4" diameter wafers, and different fiber geometries are tested for normal adhesion properties. Additionally, failure modes of the adhesive during fabrication are noted and strategies for avoiding these failures are discussed. We use this fabrication method to produce different fiber geometries with varying cap diameters and test them for normal adhesion strengths. The results indicate that the cap diameters relative to post diameters for mushroom-shaped fibers dominate the adhesion properties.

Parametric Study of Biconic Re-Entry Vehicles

NASA Technical Reports Server (NTRS)

Steele, Bryan; Banks, Daniel W.; Whitmore, Stephen A.

2007-01-01

An optimization based on hypersonic aerodynamic performance and volumetric efficiency was accomplished for a range of biconic configurations. Both axisymmetric and quasi-axisymmetric geometries (bent and flattened) were analyzed. The aerodynamic optimization wag based on hypersonic simple Incidence angle analysis tools. The range of configurations included those suitable for r lunar return trajectory with a lifting aerocapture at Earth and an overall volume that could support a nominal crew. The results yielded five configurations that had acceptable aerodynamic performance and met overall geometry and size limitations

Thermal-Structural Optimization of Integrated Cryogenic Propellant Tank Concepts for a Reusable Launch Vehicle

NASA Technical Reports Server (NTRS)

Johnson, Theodore F.; Waters, W. Allen; Singer, Thomas N.; Haftka, Raphael T.

2004-01-01

A next generation reusable launch vehicle (RLV) will require thermally efficient and light-weight cryogenic propellant tank structures. Since these tanks will be weight-critical, analytical tools must be developed to aid in sizing the thickness of insulation layers and structural geometry for optimal performance. Finite element method (FEM) models of the tank and insulation layers were created to analyze the thermal performance of the cryogenic insulation layer and thermal protection system (TPS) of the tanks. The thermal conditions of ground-hold and re-entry/soak-through for a typical RLV mission were used in the thermal sizing study. A general-purpose nonlinear FEM analysis code, capable of using temperature and pressure dependent material properties, was used as the thermal analysis code. Mechanical loads from ground handling and proof-pressure testing were used to size the structural geometry of an aluminum cryogenic tank wall. Nonlinear deterministic optimization and reliability optimization techniques were the analytical tools used to size the geometry of the isogrid stiffeners and thickness of the skin. The results from the sizing study indicate that a commercial FEM code can be used for thermal analyses to size the insulation thicknesses where the temperature and pressure were varied. The results from the structural sizing study show that using combined deterministic and reliability optimization techniques can obtain alternate and lighter designs than the designs obtained from deterministic optimization methods alone.

Geometric Model for a Parametric Study of the Blended-Wing-Body Airplane

NASA Technical Reports Server (NTRS)

Mastin, C. Wayne; Smith, Robert E.; Sadrehaghighi, Ideen; Wiese, Micharl R.

1996-01-01

A parametric model is presented for the blended-wing-body airplane, one concept being proposed for the next generation of large subsonic transports. The model is defined in terms of a small set of parameters which facilitates analysis and optimization during the conceptual design process. The model is generated from a preliminary CAD geometry. From this geometry, airfoil cross sections are cut at selected locations and fitted with analytic curves. The airfoils are then used as boundaries for surfaces defined as the solution of partial differential equations. Both the airfoil curves and the surfaces are generated with free parameters selected to give a good representation of the original geometry. The original surface is compared with the parametric model, and solutions of the Euler equations for compressible flow are computed for both geometries. The parametric model is a good approximation of the CAD model and the computed solutions are qualitatively similar. An optimal NURBS approximation is constructed and can be used by a CAD model for further refinement or modification of the original geometry.

A Prototype Instrument for Adaptive SPECT Imaging

PubMed Central

Freed, Melanie; Kupinski, Matthew A.; Furenlid, Lars R.; Barrett, Harrison H.

2015-01-01

We have designed and constructed a small-animal adaptive SPECT imaging system as a prototype for quantifying the potential benefit of adaptive SPECT imaging over the traditional fixed geometry approach. The optical design of the system is based on filling the detector with the object for each viewing angle, maximizing the sensitivity, and optimizing the resolution in the projection images. Additional feedback rules for determining the optimal geometry of the system can be easily added to the existing control software. Preliminary data have been taken of a phantom with a small, hot, offset lesion in a flat background in both adaptive and fixed geometry modes. Comparison of the predicted system behavior with the actual system behavior is presented along with recommendations for system improvements. PMID:26346820

Joint U.S./Japan Conference on Adaptive Structures, 1st, Maui, HI, Nov. 13-15, 1990, Proceedings

NASA Technical Reports Server (NTRS)

Wada, Ben K. (Editor); Fanson, James L. (Editor); Miura, Koryo (Editor)

1991-01-01

The present volume of adaptive structures discusses the development of control laws for an orbiting tethered antenna/reflector system test scale model, the sizing of active piezoelectric struts for vibration suppression on a space-based interferometer, the control design of a space station mobile transporter with multiple constraints, and optimum configuration control of an intelligent truss structure. Attention is given to the formulation of full state feedback for infinite order structural systems, robustness issues in the design of smart structures, passive piezoelectric vibration damping, shape control experiments with a functional model for large optical reflectors, and a mathematical basis for the design optimization of adaptive trusses in precision control. Topics addressed include approaches to the optimal adaptive geometries of intelligent truss structures, the design of an automated manufacturing system for tubular smart structures, the Sandia structural control experiments, and the zero-gravity dynamics of space structures in parabolic aircraft flight.

Joint U.S./Japan Conference on Adaptive Structures, 1st, Maui, HI, Nov. 13-15, 1990, Proceedings

NASA Astrophysics Data System (ADS)

Wada, Ben K.; Fanson, James L.; Miura, Koryo

1991-11-01

The present volume of adaptive structures discusses the development of control laws for an orbiting tethered antenna/reflector system test scale model, the sizing of active piezoelectric struts for vibration suppression on a space-based interferometer, the control design of a space station mobile transporter with multiple constraints, and optimum configuration control of an intelligent truss structure. Attention is given to the formulation of full state feedback for infinite order structural systems, robustness issues in the design of smart structures, passive piezoelectric vibration damping, shape control experiments with a functional model for large optical reflectors, and a mathematical basis for the design optimization of adaptive trusses in precision control. Topics addressed include approaches to the optimal adaptive geometries of intelligent truss structures, the design of an automated manufacturing system for tubular smart structures, the Sandia structural control experiments, and the zero-gravity dynamics of space structures in parabolic aircraft flight.

Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole

NASA Astrophysics Data System (ADS)

Saglam, S.; Disli, A.; Erdogdu, Y.; Marchewka, M. K.; Kanagathara, N.; Bay, B.; Güllüoğlu, M. T.

2015-01-01

In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, 1H NMR, 13C-APT and LC-MS spectroscopy techniques. The FT-IR, 1H NMR and 13C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G**, cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G** basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities.

Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole.

PubMed

Saglam, S; Disli, A; Erdogdu, Y; Marchewka, M K; Kanagathara, N; Bay, B; Güllüoğlu, M T

2015-01-25

In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, (1)H NMR, (13)C-APT and LC-MS spectroscopy techniques. The FT-IR, (1)H NMR and (13)C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G(**), cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G(**) basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities. Copyright © 2014 Elsevier B.V. All rights reserved.

Monte Carlo simulation of the full energy peak efficiency of an HPGe detector.

PubMed

Khan, Waseem; Zhang, Qingmin; He, Chaohui; Saleh, Muhammad

2018-01-01

This paper presents a Monte Carlo method to obtain the full energy peak efficiency (FEPE) curve for a High Purity Germanium (HPGe) detector, as it is difficult and time-consuming to measure the FEPE curve experimentally. The Geant4 simulation toolkit was adopted to establish a detector model since detector specifications provided by the nominal manufacturer are usually insufficient to calculate the accurate efficiency of a detector. Several detector parameters were optimized. FEPE curves for a given HPGe detectors over the energy range of 59.50-1836keV were obtained and showed good agreements with those measured experimentally. FEPE dependences on detector parameters and source-detector distances were investigated. A best agreement with experimental result was achieved for a certain detector geometry and source-detector distance. Copyright © 2017 Elsevier Ltd. All rights reserved.

Optimizing Grid Patterns on Photovoltaic Cells

NASA Technical Reports Server (NTRS)

Burger, D. R.

1984-01-01

CELCAL computer program helps in optimizing grid patterns for different photovoltaic cell geometries and metalization processes. Five different powerloss phenomena associated with front-surface metal grid pattern on photovoltaic cells.

Investigation on the optimal magnetic field of a cusp electron gun for a W-band gyro-TWA

NASA Astrophysics Data System (ADS)

Zhang, Liang; He, Wenlong; Donaldson, Craig R.; Cross, Adrian W.

2018-05-01

High efficiency and broadband operation of a gyrotron traveling wave amplifier (gyro-TWA) require a high-quality electron beam with low-velocity spreads. The beam velocity spreads are mainly due to the differences of the electric and magnetic fields that the electrons withstand the electron gun. This paper investigates the possibility to decouple the design of electron gun geometry and the magnet system while still achieving optimal results, through a case study of designing a cusp electron gun for a W-band gyro-TWA. A global multiple-objective optimization routing was used to optimize the electron gun geometry for different predefined magnetic field profiles individually. Their results were compared and the properties of the required magnetic field profile are summarized.

Radar cross-section reduction based on an iterative fast Fourier transform optimized metasurface

NASA Astrophysics Data System (ADS)

Song, Yi-Chuan; Ding, Jun; Guo, Chen-Jiang; Ren, Yu-Hui; Zhang, Jia-Kai

2016-07-01

A novel polarization insensitive metasurface with over 25 dB monostatic radar cross-section (RCS) reduction is introduced. The proposed metasurface is comprised of carefully arranged unit cells with spatially varied dimension, which enables approximate uniform diffusion of incoming electromagnetic (EM) energy and reduces the threat from bistatic radar system. An iterative fast Fourier transform (FFT) method for conventional antenna array pattern synthesis is innovatively applied to find the best unit cell geometry parameter arrangement. Finally, a metasurface sample is fabricated and tested to validate RCS reduction behavior predicted by full wave simulation software Ansys HFSSTM and marvelous agreement is observed.

Vibrational spectra of ketamine hydrochloride and 3, 4-methylenedioxymethamphetamine in terahertz range

NASA Astrophysics Data System (ADS)

Wang, Guangqin; Shen, Jingling; Jia, Yan

2007-07-01

The terahertz spectrum of ketamine hydrochloride at room temperature, in the range of 0.2-2.6THz, has been measured by terahertz time-domain spectroscopy (TDS). Full-geometry optimizations and frequency calculations using the density functional theory (DFT) are also applied to predict the absorption spectra of ketamine hydrochloride and 3, 4-methylenedioxymethamphetamine (MDMA). The results of the simulation show qualitative agreement with the experimental data especially for MDMA, and the observed spectra features are assigned based on the DFT calculation. The results suggest that use of the terahertz TDS technique can be an effective method for the detection and inspection of illicit drugs.

Investigation to optimize the energy resolution and efficiency of cadmium(zinc)telluride for photon measurements

NASA Astrophysics Data System (ADS)

Kim, Hadong

While the investigations of the Cd(Zn)Te characteristics were completed, a new method to make arbitrary anode shapes, without the troublesome shadow mask technique, was found. With this technique, the two-anode geometry Cd(Zn)Te detector was introduced and tested. The semiconductor performance of the two-anode geometry detectors for the incoming gamma rays of 241Am, 57Co, and 137Cs were compared to the responses of the planar device. The very promising photon energy resolutions of 9.3 and 5.4% FWHM were obtained with the two-anode geometry detector for the gamma rays energies of 122 keV and 662 keV, respectively, while no discernible full energy peaks were apparent with the planar detector. Several simulation programs that are very easy to handle were developed as useful tools for investigating the complicated gamma ray pulse height distributions, which were due to the energy deposition events inside the semiconductors. Comparisons to the known values and with the results from other application programs, validated the information obtained from the simulation programs, which were developed during this research effort. A graphical user interface (GUI) was designed for the user's convenience in order to enter the required input parameters for the specific requirements of each simulation programs. The idealized noise free spectra for the planar detector and for the small pixel geometry detector were successfully obtained by applying Monte Carlo techniques.

Multidisciplinary Shape Optimization of a Composite Blended Wing Body Aircraft

NASA Astrophysics Data System (ADS)

Boozer, Charles Maxwell

A multidisciplinary shape optimization tool coupling aerodynamics, structure, and performance was developed for battery powered aircraft. Utilizing high-fidelity computational fluid dynamics analysis tools and a structural wing weight tool, coupled based on the multidisciplinary feasible optimization architecture; aircraft geometry is modified in the optimization of the aircraft's range or endurance. The developed tool is applied to three geometries: a hybrid blended wing body, delta wing UAS, the ONERA M6 wing, and a modified ONERA M6 wing. First, the optimization problem is presented with the objective function, constraints, and design vector. Next, the tool's architecture and the analysis tools that are utilized are described. Finally, various optimizations are described and their results analyzed for all test subjects. Results show that less computationally expensive inviscid optimizations yield positive performance improvements using planform, airfoil, and three-dimensional degrees of freedom. From the results obtained through a series of optimizations, it is concluded that the newly developed tool is both effective at improving performance and serves as a platform ready to receive additional performance modules, further improving its computational design support potential.

External occulter laboratory demonstrator for the forthcoming formation flying coronagraphs.

PubMed

Landini, Federico; Vives, Sébastien; Venet, Mélanie; Romoli, Marco; Guillon, Christophe; Fineschi, Silvano

2011-12-20

The design and optimization of the external occulter geometry is one of the most discussed topics among solar coronagraph designers. To improve the performance of future coronagraphs and to stretch their inner fields of view toward the solar limb, the new concept of coronagraphs in formation flight has been introduced in the scientific debate. Solar coronagraphs in formation flight require several mechanical and technological constraints to be met, mainly due to the large dimension of the occulter and to the spacecraft's reciprocal alignment. The occulter edge requires special attention to minimize diffraction while being compatible with the handling and integrating of large delicate space components. Moreover, it is practically impossible to set up a full-scale model for laboratory tests. This article describes the design and laboratory tests on a demonstrator for a coronagraph to be operated in formation flight. The demonstrator is based on the principle of the linear edge, thus the presented results cannot be directly extrapolated to the case of the flying circular occulter. Nevertheless, we are able to confirm the results of other authors investigating on smaller coronagraphs and provide further information on the geometry and tolerances of the optimization system. The described work is one of the results of the ESA STARTIGER program on formation flying coronagraphs ["The STARTIGER's demonstrators: toward a new generation of formation flying solar coronagraphs," in 2010 International Conference on Space Optics (ICSO) (2010), paper 39].

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jordan, K; University of Western Ontario, London, ON, CA

Purpose: Film densitometers optimized for radiochromic EBT3 film are not commercially available and flatbed document scanners are limited by broad spectral overlap of the red green and blue channels and polarization effects. Non-polarized, narrow bandwith, intensity stabilized light emitting diode (LED) light sources were constructed and transmission measurements compared for point, slot and full aperture geometries. Methods: LED’s with 10 nm bandwidths were focused to 1 mm spots for point scanning. The LED’s back-illuminated a 6 mm diameter diffuser near the focal point of a 25 cm diameter Fresnel lens for slot and full aperture transmission imaging. Films were locatedmore » at the aperture plane, 15 cm from the lens and imaged with a 16 bit digital camera with 50 mm lens. Sheets, 10×8 cm, were irradiated to 25 Gy with a 4×4 cm 6 MV photon beam. Transmission measurements with a 633nm, linearly polarized laser were used as lowacceptance angle reference geometry. Results: LED intensity stabilized to <1% within one minute of startup. The useful transmission range increased as the acceptance angle decreased, laser(∼2%)> spot(∼3%)> slot(∼5%)> full aperture(∼10%). The Fresnel lens introduced a 4-fold polarization symmetry that increased radially causing a 2% change in transmission at 10 cm from the optic axis for EBT3 film. Polarized spot densitometer and laser transmission were similar. Conclusion: Spectrally filtered LED sources were effective for transmission measurements of radiochromic films. Because of polarization sensitivity of EBT3 film, the scanning spot geometry is the most general for measuring unpolarised transmission of larger film sizes, ie > 15×15 cm. Due to EBT3 film scatter, spot scanning should provide the most accurate profiles of high dose gradients, for a given acceptance angle. The spot scanning densitometer provided useful transmission to ∼5, 25, >25 Gy with 635, 590 and 530 nm light respectively.« less

Hydraulic tomography of discrete networks of conduits and fractures in a karstic aquifer by using a deterministic inversion algorithm

NASA Astrophysics Data System (ADS)

Fischer, P.; Jardani, A.; Lecoq, N.

2018-02-01

In this paper, we present a novel inverse modeling method called Discrete Network Deterministic Inversion (DNDI) for mapping the geometry and property of the discrete network of conduits and fractures in the karstified aquifers. The DNDI algorithm is based on a coupled discrete-continuum concept to simulate numerically water flows in a model and a deterministic optimization algorithm to invert a set of observed piezometric data recorded during multiple pumping tests. In this method, the model is partioned in subspaces piloted by a set of parameters (matrix transmissivity, and geometry and equivalent transmissivity of the conduits) that are considered as unknown. In this way, the deterministic optimization process can iteratively correct the geometry of the network and the values of the properties, until it converges to a global network geometry in a solution model able to reproduce the set of data. An uncertainty analysis of this result can be performed from the maps of posterior uncertainties on the network geometry or on the property values. This method has been successfully tested for three different theoretical and simplified study cases with hydraulic responses data generated from hypothetical karstic models with an increasing complexity of the network geometry, and of the matrix heterogeneity.

Evolutionary algorithm for optimization of nonimaging Fresnel lens geometry.

PubMed

Yamada, N; Nishikawa, T

2010-06-21

In this study, an evolutionary algorithm (EA), which consists of genetic and immune algorithms, is introduced to design the optical geometry of a nonimaging Fresnel lens; this lens generates the uniform flux concentration required for a photovoltaic cell. Herein, a design procedure that incorporates a ray-tracing technique in the EA is described, and the validity of the design is demonstrated. The results show that the EA automatically generated a unique geometry of the Fresnel lens; the use of this geometry resulted in better uniform flux concentration with high optical efficiency.

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

PubMed

Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

2017-08-03

Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

How Does Mg2+ Modulate the RNA Folding Mechanism: A Case Study of the G:C W:W Trans Basepair.

PubMed

Halder, Antarip; Roy, Rohit; Bhattacharyya, Dhananjay; Mitra, Abhijit

2017-07-25

Reverse Watson-Crick G:C basepairs (G:C W:W Trans) occur frequently in different functional RNAs. This is one of the few basepairs whose gas-phase-optimized isolated geometry is inconsistent with the corresponding experimental geometry. Several earlier studies indicate that through post-transcriptional modification, direct protonation, or coordination with Mg 2+ , accumulation of positive charge near N7 of guanine can stabilize the experimental geometry. Interestingly, recent studies reveal significant variation in the position of putatively bound Mg 2+ . This, in conjunction with recently raised doubts regarding some of the Mg 2+ assignments near the imino nitrogen of guanine, is suggestive of the existence of multiple Mg 2+ binding modes for this basepair. Our detailed investigation of Mg 2+ -bound G:C W:W Trans pairs occurring in high-resolution RNA crystal structures shows that they are found in 14 different contexts, eight of which display Mg 2+ binding at the Hoogsteen edge of guanine. Further examination of occurrences in these eight contexts led to the characterization of three different Mg 2+ binding modes: 1) direct binding via N7 coordination, 2) direct binding via O6 coordination, and 3) binding via hydrogen-bonding interaction with the first-shell water molecules. In the crystal structures, the latter two modes are associated with a buckled and propeller-twisted geometry of the basepair. Interestingly, respective optimized geometries of these different Mg 2+ binding modes (optimized using six different DFT functionals) are consistent with their corresponding experimental geometries. Subsequent interaction energy calculations at the MP2 level, and decomposition of its components, suggest that for G:C W:W Trans , Mg 2+ binding can fine tune the basepair geometries without compromising with their stability. Our results, therefore, underline the importance of the mode of binding of Mg 2+ ions in shaping RNA structure, folding and function. Copyright © 2017. Published by Elsevier Inc.

3D FEM Geometry and Material Flow Optimization of Porthole-Die Extrusion

NASA Astrophysics Data System (ADS)

Ceretti, Elisabetta; Mazzoni, Luca; Giardini, Claudio

2007-05-01

The aim of this work is to design and to improve the geometry of a porthole-die for the production of aluminum components by means of 3D FEM simulations. In fact, the use of finite element models will allow to investigate the effects of the die geometry (webs, extrusion cavity) on the material flow and on the stresses acting on the die so to reduce the die wear and to improve the tool life. The software used to perform the simulations was a commercial FEM code, Deform 3D. The technological data introduced in the FE model have been furnished by METRA S.p.A. Company, partner in this research. The results obtained have been considered valid and helpful by the Company for building a new optimized extrusion porthole-die.

Optimization of Regional Geodynamic Models for Mantle Dynamics

NASA Astrophysics Data System (ADS)

Knepley, M.; Isaac, T.; Jadamec, M. A.

2016-12-01

The SubductionGenerator program is used to construct high resolution, 3D regional thermal structures for mantle convection simulations using a variety of data sources, including sea floor ages and geographically referenced 3D slab locations based on seismic observations. The initial bulk temperature field is constructed using a half-space cooling model or plate cooling model, and related smoothing functions based on a diffusion length-scale analysis. In this work, we seek to improve the 3D thermal model and test different model geometries and dynamically driven flow fields using constraints from observed seismic velocities and plate motions. Through a formal adjoint analysis, we construct the primal-dual version of the multi-objective PDE-constrained optimization problem for the plate motions and seismic misfit. We have efficient, scalable preconditioners for both the forward and adjoint problems based upon a block preconditioning strategy, and a simple gradient update is used to improve the control residual. The full optimal control problem is formulated on a nested hierarchy of grids, allowing a nonlinear multigrid method to accelerate the solution.

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

Simulation in production of open rotor propellers: from optimal surface geometry to automated control of mechanical treatment

NASA Astrophysics Data System (ADS)

Grinyok, A.; Boychuk, I.; Perelygin, D.; Dantsevich, I.

2018-03-01

A complex method of the simulation and production design of open rotor propellers was studied. An end-to-end diagram was proposed for the evaluating, designing and experimental testing the optimal geometry of the propeller surface, for the machine control path generation as well as for simulating the cutting zone force condition and its relationship with the treatment accuracy which was defined by the propeller elastic deformation. The simulation data provided the realization of the combined automated path control of the cutting tool.

Improving the automated optimization of profile extrusion dies by applying appropriate optimization areas and strategies

NASA Astrophysics Data System (ADS)

Hopmann, Ch.; Windeck, C.; Kurth, K.; Behr, M.; Siegbert, R.; Elgeti, S.

2014-05-01

The rheological design of profile extrusion dies is one of the most challenging tasks in die design. As no analytical solution is available, the quality and the development time for a new design highly depend on the empirical knowledge of the die manufacturer. Usually, prior to start production several time-consuming, iterative running-in trials need to be performed to check the profile accuracy and the die geometry is reworked. An alternative are numerical flow simulations. These simulations enable to calculate the melt flow through a die so that the quality of the flow distribution can be analyzed. The objective of a current research project is to improve the automated optimization of profile extrusion dies. Special emphasis is put on choosing a convenient starting geometry and parameterization, which enable for possible deformations. In this work, three commonly used design features are examined with regard to their influence on the optimization results. Based on the results, a strategy is derived to select the most relevant areas of the flow channels for the optimization. For these characteristic areas recommendations are given concerning an efficient parameterization setup that still enables adequate deformations of the flow channel geometry. Exemplarily, this approach is applied to a L-shaped profile with different wall thicknesses. The die is optimized automatically and simulation results are qualitatively compared with experimental results. Furthermore, the strategy is applied to a complex extrusion die of a floor skirting profile to prove the universal adaptability.

Reentry-Vehicle Shape Optimization Using a Cartesian Adjoint Method and CAD Geometry

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.

2006-01-01

A DJOINT solutions of the governing flow equations are becoming increasingly important for the development of efficient analysis and optimization algorithms. A well-known use of the adjoint method is gradient-based shape. Given an objective function that defines some measure of performance, such as the lift and drag functionals, its gradient is computed at a cost that is essentially independent of the number of design variables (e.g., geometric parameters that control the shape). Classic aerodynamic applications of gradient-based optimization include the design of cruise configurations for transonic and supersonic flow, as well as the design of high-lift systems. are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric computer-aided design (CAD). In previous work on Cartesian adjoint solvers, Melvin et al. developed an adjoint formulation for the TRANAIR code, which is based on the full-potential equation with viscous corrections. More recently, Dadone and Grossman presented an adjoint formulation for the two-dimensional Euler equations using a ghost-cell method to enforce the wall boundary conditions. In Refs. 18 and 19, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm were the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The accuracy of the gradient computation was verified using several three-dimensional test cases, which included design variables such as the free stream parameters and the planform shape of an isolated wing. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Factors under consideration include the computation of mesh sensitivities that provide a reliable approximation of the objective function gradient, as well as the computation of surface shape sensitivities based on a direct-CAD interface. We present detailed gradient verification studies and then focus on a shape optimization problem for an Apollo-like reentry vehicle. The goal of the optimization is to enhance the lift-to-drag ratio of the capsule by modifying the shape of its heat-shield in conjunction with a center-of-gravity (c.g.) offset. This multipoint and multi-objective optimization problem is used to demonstrate the overall effectiveness of the Cartesian adjoint method for addressing the issues of complex aerodynamic design.

Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures

NASA Astrophysics Data System (ADS)

Tonmunphean, Somsak; Kokpol, Sirirat; Parasuk, Vudhichai; Wolschann, Peter; Winger, Rudolf H.; Liedl, Klaus R.; Rode, Bernd M.

1998-07-01

Based on the belief that structural optimization methods, producing structures more closely to the experimental ones, should give better, i.e. more relevant, steric fields and hence more predictive CoMFA models, comparative molecular field analyses of artemisinin derivatives were performed based on semiempirical AM1 and HF/3-21G optimized geometries. Using these optimized geometries, the CoMFA results derived from the HF/3-21G method are found to be usually but not drastically better than those from AM1. Additional calculations were performed to investigate the electrostatic field difference using the Gasteiger and Marsili charges, the electrostatic potential fit charges at the AM1 level, and the natural population analysis charges at the HF/3-21G level of theory. For the HF/3-21G optimized structures no difference in predictability was observed, whereas for AM1 optimized structures such differences were found. Interestingly, if ionic compounds are omitted, differences between the various HF/3-21G optimized structure models using these electrostatic fields were found.

A new method to optimize natural convection heat sinks

NASA Astrophysics Data System (ADS)

Lampio, K.; Karvinen, R.

2017-08-01

The performance of a heat sink cooled by natural convection is strongly affected by its geometry, because buoyancy creates flow. Our model utilizes analytical results of forced flow and convection, and only conduction in a solid, i.e., the base plate and fins, is solved numerically. Sufficient accuracy for calculating maximum temperatures in practical applications is proved by comparing the results of our model with some simple analytical and computational fluid dynamics (CFD) solutions. An essential advantage of our model is that it cuts down on calculation CPU time by many orders of magnitude compared with CFD. The shorter calculation time makes our model well suited for multi-objective optimization, which is the best choice for improving heat sink geometry, because many geometrical parameters with opposite effects influence the thermal behavior. In multi-objective optimization, optimal locations of components and optimal dimensions of the fin array can be found by simultaneously minimizing the heat sink maximum temperature, size, and mass. This paper presents the principles of the particle swarm optimization (PSO) algorithm and applies it as a basis for optimizing existing heat sinks.

Rational design of the exchange-spring permanent magnet.

PubMed

Jiang, J S; Bader, S D

2014-02-12

The development of the optimal exchange-spring permanent magnet balances exchange hardening, magnetization enhancement, and the feasibility of scalable fabrication. These requirements can be met with a rational design of the microstructural characteristics. The magnetization processes in several model exchange-spring structures with different geometries have been analyzed with both micromagnetic simulations and nucleation theory. The multilayer geometry and the soft-cylinders-in-hard-matrix geometry have the highest achievable figure of merit (BH)max, while the soft-spheres-in-hard-matrix geometry has the lowest upper limit for (BH)max. The cylindrical geometry permits the soft phase to be larger and does not require strict size control. Exchange-spring permanent magnets based on the cylindrical geometry may be amenable to scaled-up fabrication.

Include dispersion in quantum chemical modeling of enzymatic reactions: the case of isoaspartyl dipeptidase.

PubMed

Zhang, Hai-Mei; Chen, Shi-Lu

2015-06-09

The lack of dispersion in the B3LYP functional has been proposed to be the main origin of big errors in quantum chemical modeling of a few enzymes and transition metal complexes. In this work, the essential dispersion effects that affect quantum chemical modeling are investigated. With binuclear zinc isoaspartyl dipeptidase (IAD) as an example, dispersion is included in the modeling of enzymatic reactions by two different procedures, i.e., (i) geometry optimizations followed by single-point calculations of dispersion (approach I) and (ii) the inclusion of dispersion throughout geometry optimization and energy evaluation (approach II). Based on a 169-atom chemical model, the calculations show a qualitative consistency between approaches I and II in energetics and most key geometries, demonstrating that both approaches are available with the latter preferential since both geometry and energy are dispersion-corrected in approach II. When a smaller model without Arg233 (147 atoms) was used, an inconsistency was observed, indicating that the missing dispersion interactions are essentially responsible for determining equilibrium geometries. Other technical issues and mechanistic characteristics of IAD are also discussed, in particular with respect to the effects of Arg233.

One-degree-of-freedom spherical model for the passive motion of the human ankle joint.

PubMed

Sancisi, Nicola; Baldisserri, Benedetta; Parenti-Castelli, Vincenzo; Belvedere, Claudio; Leardini, Alberto

2014-04-01

Mathematical modelling of mobility at the human ankle joint is essential for prosthetics and orthotic design. The scope of this study is to show that the ankle joint passive motion can be represented by a one-degree-of-freedom spherical motion. Moreover, this motion is modelled by a one-degree-of-freedom spherical parallel mechanism model, and the optimal pivot-point position is determined. Passive motion and anatomical data were taken from in vitro experiments in nine lower limb specimens. For each of these, a spherical mechanism, including the tibiofibular and talocalcaneal segments connected by a spherical pair and by the calcaneofibular and tibiocalcaneal ligament links, was defined from the corresponding experimental kinematics and geometry. An iterative procedure was used to optimize the geometry of the model, able to predict original experimental motion. The results of the simulations showed a good replication of the original natural motion, despite the numerous model assumptions and simplifications, with mean differences between experiments and predictions smaller than 1.3 mm (average 0.33 mm) for the three joint position components and smaller than 0.7° (average 0.32°) for the two out-of-sagittal plane rotations, once plotted versus the full flexion arc. The relevant pivot-point position after model optimization was found within the tibial mortise, but not exactly in a central location. The present combined experimental and modelling analysis of passive motion at the human ankle joint shows that a one degree-of-freedom spherical mechanism predicts well what is observed in real joints, although its computational complexity is comparable to the standard hinge joint model.

Structural investigation of α-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations

NASA Astrophysics Data System (ADS)

Martineau, Charlotte; Legein, Christophe; Body, Monique; Péron, Olivier; Boulard, Brigitte; Fayon, Franck

2013-03-01

α-LaZr2F11 has been synthesized by solid state reaction. Its crystal structure has been refined from X-ray powder diffraction data (space group no. 72 Ibam, a=7.785(1) Å, b=10.086(1) Å and c=11.102(1) Å). α-LaZr2F11 contains one La, one Zr and four F inequivalent crystallographic sites. F3 and F4 are shared between one ZrF73- polyhedron and one LaF85- polyhedron, while F1 and F2 bridge two ZrF73- polyhedra. 19F 1D MAS NMR spectra of α-LaZr2F11 are in agreement with the proposed structural model. Assignment of the 19F resonances to the corresponding crystallographic sites has been performed on the basis of both their relative intensities and their correlation patterns in a 19F 2D dipolar-based double-quantum recoupling MAS NMR spectrum. DFT calculations of the 19F chemical shielding tensors have been performed using the GIPAW method implemented in the NMR-CASTEP code, for the experimental structure and two PBE-DFT geometry optimized structures of α-LaZr2F11 (atomic position optimization and full geometry optimization with rescaling of the unit cell volume to the experimental value). Computations were done with and without using a modified La pseudopotential allowing the treatment of the 4f localized empty orbitals of La3+. A relatively nice agreement between the experimental 19F isotropic and anisotropic chemical shifts and the values calculated for the proposed structural model is obtained.

Task-based modeling and optimization of a cone-beam CT scanner for musculoskeletal imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prakash, P.; Zbijewski, W.; Gang, G. J.

2011-10-15

Purpose: This work applies a cascaded systems model for cone-beam CT imaging performance to the design and optimization of a system for musculoskeletal extremity imaging. The model provides a quantitative guide to the selection of system geometry, source and detector components, acquisition techniques, and reconstruction parameters. Methods: The model is based on cascaded systems analysis of the 3D noise-power spectrum (NPS) and noise-equivalent quanta (NEQ) combined with factors of system geometry (magnification, focal spot size, and scatter-to-primary ratio) and anatomical background clutter. The model was extended to task-based analysis of detectability index (d') for tasks ranging in contrast and frequencymore » content, and d' was computed as a function of system magnification, detector pixel size, focal spot size, kVp, dose, electronic noise, voxel size, and reconstruction filter to examine trade-offs and optima among such factors in multivariate analysis. The model was tested quantitatively versus the measured NPS and qualitatively in cadaver images as a function of kVp, dose, pixel size, and reconstruction filter under conditions corresponding to the proposed scanner. Results: The analysis quantified trade-offs among factors of spatial resolution, noise, and dose. System magnification (M) was a critical design parameter with strong effect on spatial resolution, dose, and x-ray scatter, and a fairly robust optimum was identified at M {approx} 1.3 for the imaging tasks considered. The results suggested kVp selection in the range of {approx}65-90 kVp, the lower end (65 kVp) maximizing subject contrast and the upper end maximizing NEQ (90 kVp). The analysis quantified fairly intuitive results--e.g., {approx}0.1-0.2 mm pixel size (and a sharp reconstruction filter) optimal for high-frequency tasks (bone detail) compared to {approx}0.4 mm pixel size (and a smooth reconstruction filter) for low-frequency (soft-tissue) tasks. This result suggests a specific protocol for 1 x 1 (full-resolution) projection data acquisition followed by full-resolution reconstruction with a sharp filter for high-frequency tasks along with 2 x 2 binning reconstruction with a smooth filter for low-frequency tasks. The analysis guided selection of specific source and detector components implemented on the proposed scanner. The analysis also quantified the potential benefits and points of diminishing return in focal spot size, reduced electronic noise, finer detector pixels, and low-dose limits of detectability. Theoretical results agreed quantitatively with the measured NPS and qualitatively with evaluation of cadaver images by a musculoskeletal radiologist. Conclusions: A fairly comprehensive model for 3D imaging performance in cone-beam CT combines factors of quantum noise, system geometry, anatomical background, and imaging task. The analysis provided a valuable, quantitative guide to design, optimization, and technique selection for a musculoskeletal extremities imaging system under development.« less

Optimal parameters for near infrared fluorescence imaging of amyloid plaques in Alzheimer’s disease mouse models

PubMed Central

Raymond, S B; Kumar, A T N; Boas, D A; Bacskai, B J

2012-01-01

Amyloid-β plaques are an Alzheimer’s disease biomarker which present unique challenges for near-infrared fluorescence tomography because of size (<50 μm diameter) and distribution. We used high-resolution simulations of fluorescence in a digital Alzheimer’s disease mouse model to investigate the optimal fluorophore and imaging parameters for near-infrared fluorescence tomography of amyloid plaques. Fluorescence was simulated for amyloid-targeted probes with emission at 630 and 800 nm, plaque-to-background ratios from 1–1000, amyloid burden from 0–10%, and for transmission and reflection measurement geometries. Fluorophores with high plaque-to-background contrast ratios and 800 nm emission performed significantly better than current amyloid imaging probes. We tested idealized fluorophores in transmission and full-angle tomographic measurement schemes (900 source–detector pairs), with and without anatomical priors. Transmission reconstructions demonstrated strong linear correlation with increasing amyloid burden, but underestimated fluorescence yield and suffered from localization artifacts. Full-angle measurements did not improve upon the transmission reconstruction qualitatively or in semi-quantitative measures of accuracy; anatomical and initial-value priors did improve reconstruction localization and accuracy for both transmission and full-angle schemes. Region-based reconstructions, in which the unknowns were reduced to a few distinct anatomical regions, produced highly accurate yield estimates for cortex, hippocampus and brain regions, even with a reduced number of measurements (144 source–detector pairs). PMID:19794239

Complex shaped boron carbides from negative additive manufacturing

DOE PAGES

Lu, Ryan; Chandrasekaran, Swetha; Du Frane, Wyatt L.; ...

2018-03-13

In this paper, complex shaped boron carbide with carbon (B 4C/C) at near-full densities were achieved for the first time using negative additive manufacturing techniques via gelcasting. Negative additive manufacturing involves 3D printing of sacrificial molds used for casting negative copies. B 4C powder distributions and rheology of suspensions were optimized to successfully cast complex shapes. In addition to demonstrating scalability of these complex geometries, hierarchically meso-porous structures were also shown to be possible from this technique. Resorcinol-Formaldehyde (RF) polymer was selected as the gelling agent and can also pyrolyze into a carbon aerogel network to act as the sinteringmore » aid for B 4C. Finally, due to the highly effective distribution of in situ carbon for the B 4C matrix, near-full sintered density of 97–98% of theoretical maximum density was achieved.« less

Complex shaped boron carbides from negative additive manufacturing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Ryan; Chandrasekaran, Swetha; Du Frane, Wyatt L.

In this paper, complex shaped boron carbide with carbon (B 4C/C) at near-full densities were achieved for the first time using negative additive manufacturing techniques via gelcasting. Negative additive manufacturing involves 3D printing of sacrificial molds used for casting negative copies. B 4C powder distributions and rheology of suspensions were optimized to successfully cast complex shapes. In addition to demonstrating scalability of these complex geometries, hierarchically meso-porous structures were also shown to be possible from this technique. Resorcinol-Formaldehyde (RF) polymer was selected as the gelling agent and can also pyrolyze into a carbon aerogel network to act as the sinteringmore » aid for B 4C. Finally, due to the highly effective distribution of in situ carbon for the B 4C matrix, near-full sintered density of 97–98% of theoretical maximum density was achieved.« less

Topological transitions in continuously deformed photonic crystals

NASA Astrophysics Data System (ADS)

Zhu, Xuan; Wang, Hai-Xiao; Xu, Changqing; Lai, Yun; Jiang, Jian-Hua; John, Sajeev

2018-02-01

We demonstrate that multiple topological transitions can occur, with high sensitivity, by continuous change of the geometry of a simple two-dimensional dielectric-frame photonic crystal consisting of circular air holes. By changing the radii of the holes and/or the distance between them, multiple transitions between normal and topological photonic band gaps (PBGs) can appear. The time-reversal symmetric topological PBGs resemble the quantum spin Hall insulator of electrons and have two counterpropagating edge states. We search for optimal topological transitions, i.e., sharp transitions sensitive to the geometry, and optimal topological PBGs, i.e., large PBGs with a clean spectrum of edge states. Such optimizations reveal that dielectric-frame photonic crystals are promising for optical sensors and unidirectional waveguides.

Optimization of numerical weather/wave prediction models based on information geometry and computational techniques

NASA Astrophysics Data System (ADS)

Galanis, George; Famelis, Ioannis; Kalogeri, Christina

2014-10-01

The last years a new highly demanding framework has been set for environmental sciences and applied mathematics as a result of the needs posed by issues that are of interest not only of the scientific community but of today's society in general: global warming, renewable resources of energy, natural hazards can be listed among them. Two are the main directions that the research community follows today in order to address the above problems: The utilization of environmental observations obtained from in situ or remote sensing sources and the meteorological-oceanographic simulations based on physical-mathematical models. In particular, trying to reach credible local forecasts the two previous data sources are combined by algorithms that are essentially based on optimization processes. The conventional approaches in this framework usually neglect the topological-geometrical properties of the space of the data under study by adopting least square methods based on classical Euclidean geometry tools. In the present work new optimization techniques are discussed making use of methodologies from a rapidly advancing branch of applied Mathematics, the Information Geometry. The latter prove that the distributions of data sets are elements of non-Euclidean structures in which the underlying geometry may differ significantly from the classical one. Geometrical entities like Riemannian metrics, distances, curvature and affine connections are utilized in order to define the optimum distributions fitting to the environmental data at specific areas and to form differential systems that describes the optimization procedures. The methodology proposed is clarified by an application for wind speed forecasts in the Kefaloniaisland, Greece.

Cylindrical geometry hall thruster

DOEpatents

Raitses, Yevgeny; Fisch, Nathaniel J.

2002-01-01

An apparatus and method for thrusting plasma, utilizing a Hall thruster with a cylindrical geometry, wherein ions are accelerated in substantially the axial direction. The apparatus is suitable for operation at low power. It employs small size thruster components, including a ceramic channel, with the center pole piece of the conventional annular design thruster eliminated or greatly reduced. Efficient operation is accomplished through magnetic fields with a substantial radial component. The propellant gas is ionized at an optimal location in the thruster. A further improvement is accomplished by segmented electrodes, which produce localized voltage drops within the thruster at optimally prescribed locations. The apparatus differs from a conventional Hall thruster, which has an annular geometry, not well suited to scaling to small size, because the small size for an annular design has a great deal of surface area relative to the volume.

Optimal design and uncertainty quantification in blood flow simulations for congenital heart disease

NASA Astrophysics Data System (ADS)

Marsden, Alison

2009-11-01

Recent work has demonstrated substantial progress in capabilities for patient-specific cardiovascular flow simulations. Recent advances include increasingly complex geometries, physiological flow conditions, and fluid structure interaction. However inputs to these simulations, including medical image data, catheter-derived pressures and material properties, can have significant uncertainties associated with them. For simulations to predict clinically useful and reliable output information, it is necessary to quantify the effects of input uncertainties on outputs of interest. In addition, blood flow simulation tools can now be efficiently coupled to shape optimization algorithms for surgery design applications, and these tools should incorporate uncertainty information. We present a unified framework to systematically and efficient account for uncertainties in simulations using adaptive stochastic collocation. In addition, we present a framework for derivative-free optimization of cardiovascular geometries, and layer these tools to perform optimization under uncertainty. These methods are demonstrated using simulations and surgery optimization to improve hemodynamics in pediatric cardiology applications.

Earth orientation from lunar laser range-differencing. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Leick, A.

1978-01-01

For the optimal use of high precision lunar laser ranging (LLR), an investigation regarding a clear definition of the underlying coordinate systems, identification of estimable quantities, favorable station geometry and optimal observation schedule is given.

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems.

PubMed

Suzuki, Kimichi; Morokuma, Keiji; Maeda, Satoshi

2017-10-05

We propose a multistructural microiteration (MSM) method for geometry optimization and reaction path calculation in large systems. MSM is a simple extension of the geometrical microiteration technique. In conventional microiteration, the structure of the non-reaction-center (surrounding) part is optimized by fixing atoms in the reaction-center part before displacements of the reaction-center atoms. In this method, the surrounding part is described as the weighted sum of multiple surrounding structures that are independently optimized. Then, geometric displacements of the reaction-center atoms are performed in the mean field generated by the weighted sum of the surrounding parts. MSM was combined with the QM/MM-ONIOM method and applied to chemical reactions in aqueous solution or enzyme. In all three cases, MSM gave lower reaction energy profiles than the QM/MM-ONIOM-microiteration method over the entire reaction paths with comparable computational costs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Parametric Deformation of Discrete Geometry for Aerodynamic Shape Design

NASA Technical Reports Server (NTRS)

Anderson, George R.; Aftosmis, Michael J.; Nemec, Marian

2012-01-01

We present a versatile discrete geometry manipulation platform for aerospace vehicle shape optimization. The platform is based on the geometry kernel of an open-source modeling tool called Blender and offers access to four parametric deformation techniques: lattice, cage-based, skeletal, and direct manipulation. Custom deformation methods are implemented as plugins, and the kernel is controlled through a scripting interface. Surface sensitivities are provided to support gradient-based optimization. The platform architecture allows the use of geometry pipelines, where multiple modelers are used in sequence, enabling manipulation difficult or impossible to achieve with a constructive modeler or deformer alone. We implement an intuitive custom deformation method in which a set of surface points serve as the design variables and user-specified constraints are intrinsically satisfied. We test our geometry platform on several design examples using an aerodynamic design framework based on Cartesian grids. We examine inverse airfoil design and shape matching and perform lift-constrained drag minimization on an airfoil with thickness constraints. A transport wing-fuselage integration problem demonstrates the approach in 3D. In a final example, our platform is pipelined with a constructive modeler to parabolically sweep a wingtip while applying a 1-G loading deformation across the wingspan. This work is an important first step towards the larger goal of leveraging the investment of the graphics industry to improve the state-of-the-art in aerospace geometry tools.

Complex fluid flow and heat transfer analysis inside a calandria based reactor using CFD technique

NASA Astrophysics Data System (ADS)

Kulkarni, P. S.

2017-04-01

Series of numerical experiments have been carried out on a calandria based reactor for optimizing the design to increase the overall heat transfer efficiency by using Computational Fluid Dynamic (CFD) technique. Fluid flow and heat transfer inside the calandria is governed by many geometric and flow parameters like orientation of inlet, inlet mass flow rate, fuel channel configuration (in-line, staggered, etc.,), location of inlet and outlet, etc.,. It was well established that heat transfer is more wherever forced convection dominates but for geometries like calandria it is very difficult to achieve forced convection flow everywhere, intern it strongly depends on the direction of inlet jet. In the present paper the initial design was optimized with respect to inlet jet angle, the optimized design has been numerically tested for different heat load mass flow conditions. To further increase the heat removal capacity of a calandria, further numerical studies has been carried out for different inlet geometry. In all the analysis same overall geometry size and same number of tubes has been considered. The work gives good insight into the fluid flow and heat transfer inside the calandria and offer a guideline for optimizing the design and/or capacity enhancement of a present design.

Minimizing stellarator turbulent transport by geometric optimization

NASA Astrophysics Data System (ADS)

Mynick, H. E.

2010-11-01

Up to now, a transport optimized stellarator has meant one optimized to minimize neoclassical transport,ootnotetextH.E. Mynick, Phys. Plasmas 13, 058102 (2006). while the task of also mitigating turbulent transport, usually the dominant transport channel in such designs, has not been addressed, due to the complexity of plasma turbulence in stellarators. However, with the advent of gyrokinetic codes valid for 3D geometries such as GENE,ootnotetextF. Jenko, W. Dorland, M. Kotschenreuther, B.N. Rogers, Phys. Plasmas 7, 1904 (2000). and stellarator optimization codes such as STELLOPT,ootnotetextA. Reiman, G. Fu, S. Hirshman, L. Ku, et al, Plasma Phys. Control. Fusion 41 B273 (1999). designing stellarators to also reduce turbulent transport has become a realistic possibility. We have been using GENE to characterize the dependence of turbulent transport on stellarator geometry,ootnotetextH.E Mynick, P.A. Xanthopoulos, A.H. Boozer, Phys.Plasmas 16 110702 (2009). and to identify key geometric quantities which control the transport level. From the information obtained from these GENE studies, we are developing proxy functions which approximate the level of turbulent transport one may expect in a machine of a given geometry, and have extended STELLOPT to use these in its cost function, obtaining stellarator configurations with turbulent transport levels substantially lower than those in the original designs.

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

A Theoretical and Empirical Integrated Method to Select the Optimal Combined Signals for Geometry-Free and Geometry-Based Three-Carrier Ambiguity Resolution.

PubMed

Zhao, Dongsheng; Roberts, Gethin Wyn; Lau, Lawrence; Hancock, Craig M; Bai, Ruibin

2016-11-16

Twelve GPS Block IIF satellites, out of the current constellation, can transmit on three-frequency signals (L1, L2, L5). Taking advantages of these signals, Three-Carrier Ambiguity Resolution (TCAR) is expected to bring much benefit for ambiguity resolution. One of the research areas is to find the optimal combined signals for a better ambiguity resolution in geometry-free (GF) and geometry-based (GB) mode. However, the existing researches select the signals through either pure theoretical analysis or testing with simulated data, which might be biased as the real observation condition could be different from theoretical prediction or simulation. In this paper, we propose a theoretical and empirical integrated method, which first selects the possible optimal combined signals in theory and then refines these signals with real triple-frequency GPS data, observed at eleven baselines of different lengths. An interpolation technique is also adopted in order to show changes of the AR performance with the increase in baseline length. The results show that the AR success rate can be improved by 3% in GF mode and 8% in GB mode at certain intervals of the baseline length. Therefore, the TCAR can perform better by adopting the combined signals proposed in this paper when the baseline meets the length condition.

A Theoretical and Empirical Integrated Method to Select the Optimal Combined Signals for Geometry-Free and Geometry-Based Three-Carrier Ambiguity Resolution

PubMed Central

Zhao, Dongsheng; Roberts, Gethin Wyn; Lau, Lawrence; Hancock, Craig M.; Bai, Ruibin

2016-01-01

Twelve GPS Block IIF satellites, out of the current constellation, can transmit on three-frequency signals (L1, L2, L5). Taking advantages of these signals, Three-Carrier Ambiguity Resolution (TCAR) is expected to bring much benefit for ambiguity resolution. One of the research areas is to find the optimal combined signals for a better ambiguity resolution in geometry-free (GF) and geometry-based (GB) mode. However, the existing researches select the signals through either pure theoretical analysis or testing with simulated data, which might be biased as the real observation condition could be different from theoretical prediction or simulation. In this paper, we propose a theoretical and empirical integrated method, which first selects the possible optimal combined signals in theory and then refines these signals with real triple-frequency GPS data, observed at eleven baselines of different lengths. An interpolation technique is also adopted in order to show changes of the AR performance with the increase in baseline length. The results show that the AR success rate can be improved by 3% in GF mode and 8% in GB mode at certain intervals of the baseline length. Therefore, the TCAR can perform better by adopting the combined signals proposed in this paper when the baseline meets the length condition. PMID:27854324

Three VO2+ complexes of the pyridoxal-derived Schiff bases: Synthesis, experimental and theoretical characterizations, and catalytic activity in a cyclocondensation reaction

NASA Astrophysics Data System (ADS)

Jafari-Moghaddam, Faezeh; Beyramabadi, S. Ali; Khashi, Maryam; Morsali, Ali

2018-02-01

Three oxovanadium(IV) complexes of the pyridoxal Schiff bases have been newly synthesized and characterized. The used Schiff bases were N,N‧-dipyridoxyl(ethylenediamine), N,N‧-dipyridoxyl(1,3-propanediamine) and N,N‧-dipyridoxyl(1,2-benzenediamine). Also, the optimized geometry, assignment of the IR bands and the Natural Bond Orbital (NBO) analysis of the complexes have been computed using the density functional theory (DFT) methods. Dianionic form of the Schiff bases (L2-) acts as a tetradentate N2O2 ligand. The coordinating atoms of the Schiff base are the phenolate oxygens and imine nitrogens, which occupy four base positions of the square-pyramidal geometry of the complexes. The oxo ligand occupies the apical position of the [VO(L)] complexes. In the optimized geometry of the complexes, the coordinated Schiff bases have more planar structure than their free form. Due to the high-energy gaps, all of the complexes are predicted to be stable. Good agreement between the experimental values and the DFT-computed results supports suitability of the optimized geometries for the complexes. The investigated complexes show high catalytic activities in synthesis of the tetrahydrobenzo[b]pyrans through a three-component cyclocondensation reaction of dimedone, malononitrile and some aromatic aldehydes. The complexes catalyzed the reaction in solvent free conditions and the catalysts were found to be reusable.

Geometry Modeling and Grid Generation for Design and Optimization

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

1998-01-01

Geometry modeling and grid generation (GMGG) have played and will continue to play an important role in computational aerosciences. During the past two decades, tremendous progress has occurred in GMGG; however, GMGG is still the biggest bottleneck to routine applications for complicated Computational Fluid Dynamics (CFD) and Computational Structures Mechanics (CSM) models for analysis, design, and optimization. We are still far from incorporating GMGG tools in a design and optimization environment for complicated configurations. It is still a challenging task to parameterize an existing model in today's Computer-Aided Design (CAD) systems, and the models created are not always good enough for automatic grid generation tools. Designers may believe their models are complete and accurate, but unseen imperfections (e.g., gaps, unwanted wiggles, free edges, slivers, and transition cracks) often cause problems in gridding for CSM and CFD. Despite many advances in grid generation, the process is still the most labor-intensive and time-consuming part of the computational aerosciences for analysis, design, and optimization. In an ideal design environment, a design engineer would use a parametric model to evaluate alternative designs effortlessly and optimize an existing design for a new set of design objectives and constraints. For this ideal environment to be realized, the GMGG tools must have the following characteristics: (1) be automated, (2) provide consistent geometry across all disciplines, (3) be parametric, and (4) provide sensitivity derivatives. This paper will review the status of GMGG for analysis, design, and optimization processes, and it will focus on some emerging ideas that will advance the GMGG toward the ideal design environment.

Finding the optimal lengths for three branches at a junction.

PubMed

Woldenberg, M J; Horsfield, K

1983-09-21

This paper presents an exact analytical solution to the problem of locating the junction point between three branches so that the sum of the total costs of the branches is minimized. When the cost per unit length of each branch is known the angles between each pair of branches can be deduced following reasoning first introduced to biology by Murray. Assuming the outer ends of each branch are fixed, the location of the junction and the length of each branch are then deduced using plane geometry and trigonometry. The model has applications in determining the optimal cost of a branch or branches at a junction. Comparing the optimal to the actual cost of a junction is a new way to compare cost models for goodness of fit to actual junction geometry. It is an unambiguous measure and is superior to comparing observed and optimal angles between each daughter and the parent branch. We present data for 199 junctions in the pulmonary arteries of two human lungs. For the branches at each junction we calculated the best fitting value of x from the relationship that flow alpha (radius)x. We found that the value of x determined whether a junction was best fitted by a surface, volume, drag or power minimization model. While economy of explanation casts doubt that four models operate simultaneously, we found that optimality may still operate, since the angle to the major daughter is less than the angle to the minor daughter. Perhaps optimality combined with a space filling branching pattern governs the branching geometry of the pulmonary artery.

The effect of acute mechanical left ventricular unloading on ovine tricuspid annular size and geometry.

PubMed

Malinowski, Marcin; Wilton, Penny; Khaghani, Asghar; Brown, Michael; Langholz, David; Hooker, Victoria; Eberhart, Lenora; Hooker, Robert L; Timek, Tomasz A

2016-09-01

Left ventricular assist device (LVAD) implantation may alter right ventricular shape and function and lead to tricuspid regurgitation. This in turn has been reported to be a determinant of right ventricular (RV) failure after LVAD implantation, but the effect of mechanical left ventricular (LV) unloading on the tricuspid annulus is unknown. The aim of the study was to provide insight into the effect of LVAD support on tricuspid annular geometry and dynamics that may help to optimize LV unloading with the least deleterious effect on the right-sided geometry. In seven open-chest anaesthetized sheep, nine sonomicrometry crystals were implanted on the right ventricle. Additional nine crystals were implanted around the tricuspid annulus, with one crystal at each commissure defining three separate annular regions: anterior, posterior and septal. Left ventricular unloading was achieved by connecting a cannula in the left atrium and the aorta to a continuous-flow pump. The pump was used for 15 min at a full flow of 3.8 ± 0.3 l/min. Epicardial echocardiography was used to assess the degree of tricuspid insufficiency. Haemodynamic, echocardiographic and sonomicrometry data were collected before and during full unloading. Tricuspid annular area, and the regional and total perimeter were calculated from crystal coordinates, while 3D annular geometry was expressed as the orthogonal distance of each annular crystal to the least squares plane of all annular crystals. There was no significant tricuspid regurgitation observed either before or during LV unloading. Right ventricular free wall to septum diameter increased significantly at end-diastole during unloading from 23.6 ± 5.8 to 26.3 ± 6.5 mm (P = 0.009), but the right ventricular volume, tricuspid annular area and total perimeter did not change from baseline. However, the septal part of the annulus significantly decreased its maximal length (38.6 ± 8.1 to 37.9 ± 8.2 mm, P = 0.03). Annular contraction was not altered. The tricuspid annulus had a complex 3D saddle-shaped geometry that was unaffected during experimental conditions. In healthy sheep hearts, left ventricular unloading increased septal-free wall RV diameter and reduced the length of the septal annulus, without altering the motion or geometry of the tricuspid annulus. Acute left ventricular unloading alone in healthy sheep was not sufficient to significantly perturb tricuspid annular dynamics and result in tricuspid insufficiency. © The Author 2016. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved.

Surface grid generation for complex three-dimensional geometries

NASA Technical Reports Server (NTRS)

Luh, Raymond Ching-Chung

1988-01-01

An outline is presented for the creation of surface grids from primitive geometry data such as obtained from CAD/CAM systems. The general procedure is applicable to any geometry including full aircraft with wing, nacelle, and empennage. When developed in an interactive graphics environment, a code based on this procedure is expected to substantially improve the turn around time for generating surface grids on complex geometries. Results are shown for a general hypersonic airplane geometry.

Surface grid generation for complex three-dimensional geometries

NASA Technical Reports Server (NTRS)

Luh, Raymond Ching-Chung

1988-01-01

An outline is presented for the creation of surface grids from primitive geometry data such as obtained from CAD/CAM systems. The general procedure is applicable to any geometry including full aircraft with wing, nacelle, and empennage. When developed in an interactive graphics environment, a code base on this procedure is expected to substantially improve the turn around time for generating surface grids on complex geometries. Results are shown for a general hypersonic airplane geometry.

Development and application of CATIA-GDML geometry builder

NASA Astrophysics Data System (ADS)

Belogurov, S.; Berchun, Yu; Chernogorov, A.; Malzacher, P.; Ovcharenko, E.; Schetinin, V.

2014-06-01

Due to conceptual difference between geometry descriptions in Computer-Aided Design (CAD) systems and particle transport Monte Carlo (MC) codes direct conversion of detector geometry in either direction is not feasible. The paper presents an update on functionality and application practice of the CATIA-GDML geometry builder first introduced at CHEP2010. This set of CATIAv5 tools has been developed for building a MC optimized GEANT4/ROOT compatible geometry based on the existing CAD model. The model can be exported via Geometry Description Markup Language (GDML). The builder allows also import and visualization of GEANT4/ROOT geometries in CATIA. The structure of a GDML file, including replicated volumes, volume assemblies and variables, is mapped into a part specification tree. A dedicated file template, a wide range of primitives, tools for measurement and implicit calculation of parameters, different types of multiple volume instantiation, mirroring, positioning and quality check have been implemented. Several use cases are discussed.

Optimization of HTS superconducting magnetic energy storage magnet volume

NASA Astrophysics Data System (ADS)

Korpela, Aki; Lehtonen, Jorma; Mikkonen, Risto

2003-08-01

Nonlinear optimization problems in the field of electromagnetics have been successfully solved by means of sequential quadratic programming (SQP) and the finite element method (FEM). For example, the combination of SQP and FEM has been proven to be an efficient tool in the optimization of low temperature superconductors (LTS) superconducting magnetic energy storage (SMES) magnets. The procedure can also be applied for the optimization of HTS magnets. However, due to a strongly anisotropic material and a slanted electric field, current density characteristic high temperature superconductors HTS optimization is quite different from that of the LTS. In this paper the volumes of solenoidal conduction-cooled Bi-2223/Ag SMES magnets have been optimized at the operation temperature of 20 K. In addition to the electromagnetic constraints the stress caused by the tape bending has also been taken into account. Several optimization runs with different initial geometries were performed in order to find the best possible solution for a certain energy requirement. The optimization constraints describe the steady-state operation, thus the presented coil geometries are designed for slow ramping rates. Different energy requirements were investigated in order to find the energy dependence of the design parameters of optimized solenoidal HTS coils. According to the results, these dependences can be described with polynomial expressions.

Non-destructive geometric and refractive index characterization of single and multi-element lenses using optical coherence tomography

NASA Astrophysics Data System (ADS)

El-Haddad, Mohamed T.; Tao, Yuankai K.

2018-02-01

Design of optical imaging systems requires careful balancing of lens aberrations to optimize the point-spread function (PSF) and minimize field distortions. Aberrations and distortions are a result of both lens geometry and glass material. While most lens manufacturers provide optical models to facilitate system-level simulation, these models are often not reflective of true system performance because of manufacturing tolerances. Optical design can be further confounded when achromatic or proprietary lenses are employed. Achromats are ubiquitous in systems that utilize broadband sources due to their superior performance in balancing chromatic aberrations. Similarly, proprietary lenses may be custom-designed for optimal performance, but lens models are generally not available. Optical coherence tomography (OCT) provides non-contact, depth-resolved imaging with high axial resolution and sensitivity. OCT has been previously used to measure the refractive index of unknown materials. In a homogenous sample, the group refractive index is obtained as the ratio between the measured optical and geometric thicknesses of the sample. In heterogenous samples, a method called focus-tracking (FT) quantifies the effect of focal shift introduced by the sample. This enables simultaneous measurement of the thickness and refractive index of intermediate sample layers. Here, we extend the mathematical framework of FT to spherical surfaces, and describe a method based on OCT and FT for full characterization of lens geometry and refractive index. Finally, we validate our characterization method on commercially available singlet and doublet lenses.

NMR crystallography of campho[2,3-c]pyrazole (Z' = 6): combining high-resolution 1H-13C solid-state MAS NMR spectroscopy and GIPAW chemical-shift calculations.

PubMed

Webber, Amy L; Emsley, Lyndon; Claramunt, Rosa M; Brown, Steven P

2010-09-30

(1)H-(13)C two-dimensional magic-angle spinning (MAS) solid-state NMR correlation spectra, recorded with the MAS-J-HMQC experiment, are presented for campho[2,3-c]pyrazole. For each (13)C moiety, there are six resonances associated with the six distinct molecules in the asymmetric unit cell (Z' = 6). The one-bond C-H correlations observed in the 2D (1)H-(13)C MAS-J-HMQC spectra allow the experimental determination of the (1)H and (13)C chemical shifts associated with the separate CH, CH(2), and CH(3) groups. (1)H and (13)C chemical shifts calculated by using the GIPAW (Gauge Including Projector Augmented Waves) plane-wave pseudopotential approach are presented. Calculations for the whole unit cell (12 × 29 = 348 atoms, with geometry optimization of all atoms) allow the assignment of the experimental (1)H and (13)C chemical shifts to the six distinct molecules. The calculated chemical shifts for the full crystal structure are compared with those for isolated molecules as extracted from the geometry-optimized crystal structure. In this way, the effect of intermolecular interactions on the observed chemical shifts is quantified. In particular, the calculations are sufficiently precise to differentiate the small (<1 ppm) differences between the (1)H chemical shifts of the six resonances associated with each distinct CH or CH(2) moiety.

Image-based optimization of coronal magnetic field models for improved space weather forecasting

NASA Astrophysics Data System (ADS)

Uritsky, V. M.; Davila, J. M.; Jones, S. I.; MacNeice, P. J.

2017-12-01

The existing space weather forecasting frameworks show a significant dependence on the accuracy of the photospheric magnetograms and the extrapolation models used to reconstruct the magnetic filed in the solar corona. Minor uncertainties in the magnetic field magnitude and direction near the Sun, when propagated through the heliosphere, can lead to unacceptible prediction errors at 1 AU. We argue that ground based and satellite coronagraph images can provide valid geometric constraints that could be used for improving coronal magnetic field extrapolation results, enabling more reliable forecasts of extreme space weather events such as major CMEs. In contrast to the previously developed loop segmentation codes designed for detecting compact closed-field structures above solar active regions, we focus on the large-scale geometry of the open-field coronal regions up to 1-2 solar radii above the photosphere. By applying the developed image processing techniques to high-resolution Mauna Loa Solar Observatory images, we perform an optimized 3D B-line tracing for a full Carrington rotation using the magnetic field extrapolation code developed S. Jones at al. (ApJ 2016, 2017). Our tracing results are shown to be in a good qualitative agreement with the large-scale configuration of the optical corona, and lead to a more consistent reconstruction of the large-scale coronal magnetic field geometry, and potentially more accurate global heliospheric simulation results. Several upcoming data products for the space weather forecasting community will be also discussed.

Structural tailoring of advanced turboprops (STAT): User's manual

NASA Technical Reports Server (NTRS)

Brown, K. W.

1991-01-01

This user's manual describes the Structural Tailoring of Advanced Turboprops program. It contains instructions to prepare the input for optimization, blade geometry and analysis, geometry generation, and finite element program control. In addition, a sample input file is provided as well as a section describing special applications (i.e., non-standard input).

Rugby and Mathematics: A Surprising Link among Geometry, the Conics, and Calculus.

ERIC Educational Resources Information Center

Jones, Troy; Jackson, Steven

2001-01-01

Describes a rugby problem designed to help students understand the maximum-minimum situation. Presents a series of explorations that locate an optimal place for kicking the ball to maximize the angle at the goalposts. Uses interactive geometry software to construct a model of the situation. Includes a sample student activity. (KHR)

Solving Optimization Problems with Dynamic Geometry Software: The Airport Problem

ERIC Educational Resources Information Center

Contreras, José

2014-01-01

This paper describes how the author's students (in-service and pre-service secondary mathematics teachers) enrolled in college geometry courses use the Geometers' Sketchpad (GSP) to gain insight to formulate, confirm, test, and refine conjectures to solve the classical airport problem for triangles. The students are then provided with strategic…

Development and validation of a numerical model for cross-section optimization of a multi-part probe for soft tissue intervention.

PubMed

Frasson, L; Neubert, J; Reina, S; Oldfield, M; Davies, B L; Rodriguez Y Baena, F

2010-01-01

The popularity of minimally invasive surgical procedures is driving the development of novel, safer and more accurate surgical tools. In this context a multi-part probe for soft tissue surgery is being developed in the Mechatronics in Medicine Laboratory at Imperial College, London. This study reports an optimization procedure using finite element methods, for the identification of an interlock geometry able to limit the separation of the segments composing the multi-part probe. An optimal geometry was obtained and the corresponding three-dimensional finite element model validated experimentally. Simulation results are shown to be consistent with the physical experiments. The outcome of this study is an important step in the provision of a novel miniature steerable probe for surgery.

Hydrodynamic optimization of membrane bioreactor by horizontal geometry modification using computational fluid dynamics.

PubMed

Yan, Xiaoxu; Wu, Qing; Sun, Jianyu; Liang, Peng; Zhang, Xiaoyuan; Xiao, Kang; Huang, Xia

2016-01-01

Geometry property would affect the hydrodynamics of membrane bioreactor (MBR), which was directly related to membrane fouling rate. The simulation of a bench-scale MBR by computational fluid dynamics (CFD) showed that the shear stress on membrane surface could be elevated by 74% if the membrane was sandwiched between two baffles (baffled MBR), compared with that without baffles (unbaffled MBR). The effects of horizontal geometry characteristics of a bench-scale membrane tank were discussed (riser length index Lr, downcomer length index Ld, tank width index Wt). Simulation results indicated that the average cross flow of the riser was negatively correlated to the ratio of riser and downcomer cross-sectional area. A relatively small tank width would also be preferable in promoting shear stress on membrane surface. The optimized MBR had a shear elevation of 21.3-91.4% compared with unbaffled MBR under same aeration intensity. Copyright © 2015 Elsevier Ltd. All rights reserved.

Variable-geometry turbocharger with asymmetric divided volute for engine exhaust gas pulse optimization

DOEpatents

Serres, Nicolas

2010-11-09

A turbine assembly for a variable-geometry turbocharger includes a turbine housing defining a divided volute having first and second scrolls, wherein the first scroll has a substantially smaller volume than the second scroll. The first scroll feeds exhaust gas to a first portion of a turbine wheel upstream of the throat of the wheel, while the second scroll feeds gas to a second portion of the wheel at least part of which is downstream of the throat. Flow from the second scroll is regulated by a sliding piston. The first scroll can be optimized for low-flow conditions such that the turbocharger can operate effectively like a small fixed-geometry turbocharger when the piston is closed. The turbine housing defines an inlet that is divided by a dividing wall into two portions respectively feeding gas to the two scrolls, a leading edge of the dividing wall being downstream of the inlet mouth.

Quantifying similarity of pore-geometry in nanoporous materials

DOE PAGES

Lee, Yongjin; Barthel, Senja D.; Dłotko, Paweł; ...

2017-05-23

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitude by only modifying the pore structure. For these applications it is therefore important to identify the optimal pore geometry and use this information to find similar materials. But, the mathematical language and tools to identify materials with similar pore structures, but different composition, has been lacking. We develop a pore recognition approach to quantify similarity of pore structures and classify themmore » using topological data analysis. This then allows us to identify materials with similar pore geometries, and to screen for materials that are similar to given top-performing structures. Using methane storage as a case study, we also show that materials can be divided into topologically distinct classes requiring different optimization strategies.« less

Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2).

PubMed

Schütz, Martin

2015-06-07

We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

Optimized Structures and Proton Affinities of Fluorinated Dimethyl Ethers: An Ab Initio Study

NASA Technical Reports Server (NTRS)

Orgel, Victoria B.; Ball, David W.; Zehe, Michael J.

1996-01-01

Ab initio methods have been used to investigate the proton affinity and the geometry changes upon protonation for the molecules (CH3)2O, (CH2F)2O, (CHF2)2O, and (CF3)2O. Geometry optimizations were performed at the MP2/3-2 I G level, and the resulting geometries were used for single-point energy MP2/6-31G calculations. The proton affinity calculated for (CH3)2O was 7 Kjoule/mole from the experimental value, within the desired variance of +/- 8Kjoule/mole for G2 theory, suggesting that the methodology used in this study is adequate for energy difference considerations. For (CF3)20, the calculated proton affinity of 602 Kjoule/mole suggests that perfluorinated ether molecules do not act as Lewis bases under normal circumstances; e.g. degradation of commercial lubricants in tribological applications.

A comprehensive method for preliminary design optimization of axial gas turbine stages

NASA Technical Reports Server (NTRS)

Jenkins, R. M.

1982-01-01

A method is presented that performs a rapid, reasonably accurate preliminary pitchline optimization of axial gas turbine annular flowpath geometry, as well as an initial estimate of blade profile shapes, given only a minimum of thermodynamic cycle requirements. No geometric parameters need be specified. The following preliminary design data are determined: (1) the optimum flowpath geometry, within mechanical stress limits; (2) initial estimates of cascade blade shapes; (3) predictions of expected turbine performance. The method uses an inverse calculation technique whereby blade profiles are generated by designing channels to yield a specified velocity distribution on the two walls. Velocity distributions are then used to calculate the cascade loss parameters. Calculated blade shapes are used primarily to determine whether the assumed velocity loadings are physically realistic. Model verification is accomplished by comparison of predicted turbine geometry and performance with four existing single stage turbines.

A comprehensive method for preliminary design optimization of axial gas turbine stages. II - Code verification

NASA Technical Reports Server (NTRS)

Jenkins, R. M.

1983-01-01

The present effort represents an extension of previous work wherein a calculation model for performing rapid pitchline optimization of axial gas turbine geometry, including blade profiles, is developed. The model requires no specification of geometric constraints. Output includes aerodynamic performance (adiabatic efficiency), hub-tip flow-path geometry, blade chords, and estimates of blade shape. Presented herein is a verification of the aerodynamic performance portion of the model, whereby detailed turbine test-rig data, including rig geometry, is input to the model to determine whether tested performance can be predicted. An array of seven (7) NASA single-stage axial gas turbine configurations is investigated, ranging in size from 0.6 kg/s to 63.8 kg/s mass flow and in specific work output from 153 J/g to 558 J/g at design (hot) conditions; stage loading factor ranges from 1.15 to 4.66.

Coplanar tail-chase aerial combat as a differential game

NASA Technical Reports Server (NTRS)

Merz, A. W.; Hague, D. S.

1977-01-01

A reduced-order version of the one-on-one aerial combat problem is studied as a pursuit-evasion differential game. The coplanar motion takes place at given speeds and given maximum available turn rates, and is described by three state equations which are equivalent to the range, bearing, and heading of one aircraft relative to the other. The purpose of the study is to determine those relative geometries from which either aircraft can be guaranteed a win, regardless of the maneuver strategies of the other. Termination is specified by the tail-chase geometry, at which time the roles of pursuer and evader are known. The roles are found in general, together with the associated optimal turn maneuvers, by solution of the differential game of kind. For the numerical parameters chosen, neither aircraft can win from the majority of possible initial conditions if the other turns optimally in certain critical geometries.

Numerical Optimization of converging diverging miniature cavitating nozzles

NASA Astrophysics Data System (ADS)

Chavan, Kanchan; Bhingole, B.; Raut, J.; Pandit, A. B.

2015-12-01

The work focuses on the numerical optimization of converging diverging cavitating nozzles through nozzle dimensions and wall shape. The objective is to develop design rules for the geometry of cavitating nozzles for desired end-use. Two main aspects of nozzle design which affects the cavitation have been studied i.e. end dimensions of the geometry (i.e. angle and/or curvature of the inlet, outlet and the throat and the lengths of the converging and diverging sections) and wall curvatures(concave or convex). Angle of convergence at the inlet was found to control the cavity growth whereas angle of divergence of the exit controls the collapse of cavity. CFD simulations were carried out for the straight line converging and diverging sections by varying converging and diverging angles to study its effect on the collapse pressure generated by the cavity. Optimized geometry configurations were obtained on the basis of maximum Cavitational Efficacy Ratio (CER)i.e. cavity collapse pressure generated for a given permanent pressure drop across the system. With increasing capabilities in machining and fabrication, it is possible to exploit the effect of wall curvature to create nozzles with further increase in the CER. Effect of wall curvature has been studied for the straight, concave and convex shapes. Curvature has been varied and effect of concave and convex wall curvatures vis-à-vis straight walls studied for fixed converging and diverging angles.It is concluded that concave converging-diverging nozzles with converging angle of 20° and diverging angle of 5° with the radius of curvature 0.03 m and 0.1530 m respectively gives maximum CER. Preliminary experiments using optimized geometry are indicating similar trends and are currently being carried out. Refinements of the CFD technique using two phase flow simulations are planned.

Compaction of Railway Ballast During Tamping Process: a Parametric Study

NASA Astrophysics Data System (ADS)

Saussine, G.; Azéma, E.; Perales, R.; Radjaï, F.

2009-06-01

We characterize an industrial process currently used on railway track: tamping operation. This process is employed in order to restore the geometry of railway track distorted by train traffics. The main goal is to compact the granular material under the sleepers supporting the railroad squeezing and vibrations. We focus on different phases of the tamping process, namely the penetration of tamping tines into the ballast and squeezing of ballast between tines. Our numerical simulations of three-dimensional discrete polyhedral grains allow us to investigate the influence of vibration frequency on the compaction level at the end of the process, the role of velocity of tamping tines during penetration phase and the mechanism of compaction of a confined granular layer under horizontal vibrations. For each tamping phase, an optimal frequency is proposed, and an analysis of the full process on the samples representing a portion of the railway track enables us to access the influence of various parameters required to optimize the process.

Performance improvement for optimization of the non-linear geometric fitting problem in manufacturing metrology

NASA Astrophysics Data System (ADS)

Moroni, Giovanni; Syam, Wahyudin P.; Petrò, Stefano

2014-08-01

Product quality is a main concern today in manufacturing; it drives competition between companies. To ensure high quality, a dimensional inspection to verify the geometric properties of a product must be carried out. High-speed non-contact scanners help with this task, by both speeding up acquisition speed and increasing accuracy through a more complete description of the surface. The algorithms for the management of the measurement data play a critical role in ensuring both the measurement accuracy and speed of the device. One of the most fundamental parts of the algorithm is the procedure for fitting the substitute geometry to a cloud of points. This article addresses this challenge. Three relevant geometries are selected as case studies: a non-linear least-squares fitting of a circle, sphere and cylinder. These geometries are chosen in consideration of their common use in practice; for example the sphere is often adopted as a reference artifact for performance verification of a coordinate measuring machine (CMM) and a cylinder is the most relevant geometry for a pin-hole relation as an assembly feature to construct a complete functioning product. In this article, an improvement of the initial point guess for the Levenberg-Marquardt (LM) algorithm by employing a chaos optimization (CO) method is proposed. This causes a performance improvement in the optimization of a non-linear function fitting the three geometries. The results show that, with this combination, a higher quality of fitting results a smaller norm of the residuals can be obtained while preserving the computational cost. Fitting an ‘incomplete-point-cloud’, which is a situation where the point cloud does not cover a complete feature e.g. from half of the total part surface, is also investigated. Finally, a case study of fitting a hemisphere is presented.

Effect of Anatomically Realistic Full-Head Model on Activation of Cortical Neurons in Subdural Cortical Stimulation—A Computational Study

NASA Astrophysics Data System (ADS)

Seo, Hyeon; Kim, Donghyeon; Jun, Sung Chan

2016-06-01

Electrical brain stimulation (EBS) is an emerging therapy for the treatment of neurological disorders, and computational modeling studies of EBS have been used to determine the optimal parameters for highly cost-effective electrotherapy. Recent notable growth in computing capability has enabled researchers to consider an anatomically realistic head model that represents the full head and complex geometry of the brain rather than the previous simplified partial head model (extruded slab) that represents only the precentral gyrus. In this work, subdural cortical stimulation (SuCS) was found to offer a better understanding of the differential activation of cortical neurons in the anatomically realistic full-head model than in the simplified partial-head models. We observed that layer 3 pyramidal neurons had comparable stimulation thresholds in both head models, while layer 5 pyramidal neurons showed a notable discrepancy between the models; in particular, layer 5 pyramidal neurons demonstrated asymmetry in the thresholds and action potential initiation sites in the anatomically realistic full-head model. Overall, the anatomically realistic full-head model may offer a better understanding of layer 5 pyramidal neuronal responses. Accordingly, the effects of using the realistic full-head model in SuCS are compelling in computational modeling studies, even though this modeling requires substantially more effort.

An Optimum Specimen Geometry for Equibiaxial Experimental Tests of Reinforced Magnetorheological Elastomers with Iron Micro- and Nanoparticles

PubMed Central

Perales-Martínez, Imperio Anel; Moreno-Guerra, Mario Regino; Elías-Zúñiga, Alex

2017-01-01

The aim of this paper focused on obtaining the optimum cruciform geometry of reinforced magnetorheological elastomers (MRE) to perform homogeneous equibiaxial deformation tests, by using optimization algorithms and Finite Element Method (FEM) simulations. To validate the proposed specimen geometry, a digital image correlation (DIC) system was used to compare experimental result measurements with respect to those of FEM simulations. Moreover, and based on the optimum cruciform geometry, specimens produced from MRE reinforced with carbonyl-iron microparticles or iron nanoparticles were subjected to equibiaxial loading and unloading cycles to examine their Mullin’s effect and their residual strain deformations. PMID:28869523

An Optimum Specimen Geometry for Equibiaxial Experimental Tests of Reinforced Magnetorheological Elastomers with Iron Micro- and Nanoparticles.

PubMed

Palacios-Pineda, Luis Manuel; Perales-Martínez, Imperio Anel; Moreno-Guerra, Mario Regino; Elías-Zúñiga, Alex

2017-09-03

The aim of this paper focused on obtaining the optimum cruciform geometry of reinforced magnetorheological elastomers (MRE) to perform homogeneous equibiaxial deformation tests, by using optimization algorithms and Finite Element Method (FEM) simulations. To validate the proposed specimen geometry, a digital image correlation (DIC) system was used to compare experimental result measurements with respect to those of FEM simulations. Moreover, and based on the optimum cruciform geometry, specimens produced from MRE reinforced with carbonyl-iron microparticles or iron nanoparticles were subjected to equibiaxial loading and unloading cycles to examine their Mullin's effect and their residual strain deformations.

A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies

NASA Astrophysics Data System (ADS)

Kalatzis, Fanis G.; Papageorgiou, Dimitrios G.; Demetropoulos, Ioannis N.

2006-09-01

The Merlin/MCL optimization environment and the GAMESS-US package were combined so as to offer an extended and efficient quantum chemistry optimization system, capable of implementing complex optimization strategies for generic molecular modeling problems. A communication and data exchange interface was established between the two packages exploiting all Merlin features such as multiple optimizers, box constraints, user extensions and a high level programming language. An important feature of the interface is its ability to perform dimer computations by eliminating the basis set superposition error using the counterpoise (CP) method of Boys and Bernardi. Furthermore it offers CP-corrected geometry optimizations using analytic derivatives. The unified optimization environment was applied to construct portions of the intermolecular potential energy surface of the weakly bound H-bonded complex C 6H 6-H 2O by utilizing the high level Merlin Control Language. The H-bonded dimer HF-H 2O was also studied by CP-corrected geometry optimization. The ab initio electronic structure energies were calculated using the 6-31G ** basis set at the Restricted Hartree-Fock and second-order Moller-Plesset levels, while all geometry optimizations were carried out using a quasi-Newton algorithm provided by Merlin. Program summaryTitle of program: MERGAM Catalogue identifier:ADYB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYB_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: The program is designed for machines running the UNIX operating system. It has been tested on the following architectures: IA32 (Linux with gcc/g77 v.3.2.3), AMD64 (Linux with the Portland group compilers v.6.0), SUN64 (SunOS 5.8 with the Sun Workshop compilers v.5.2) and SGI64 (IRIX 6.5 with the MIPSpro compilers v.7.4) Installations: University of Ioannina, Greece Operating systems or monitors under which the program has been tested: UNIX Programming language used: ANSI C, ANSI Fortran-77 No. of lines in distributed program, including test data, etc.:11 282 No. of bytes in distributed program, including test data, etc.: 49 458 Distribution format: tar.gz Memory required to execute with typical data: Memory requirements mainly depend on the selection of a GAMESS-US basis set and the number of atoms No. of bits in a word: 32 No. of processors used: 1 Has the code been vectorized or parallelized?: no Nature of physical problem: Multidimensional geometry optimization is of great importance in any ab initio calculation since it usually is one of the most CPU-intensive tasks, especially on large molecular systems. For example, the geometric and energetic description of van der Waals and weakly bound H-bonded complexes requires the construction of related important portions of the multidimensional intermolecular potential energy surface (IPES). So the various held views about the nature of these bonds can be quantitatively tested. Method of solution: The Merlin/MCL optimization environment was interconnected with the GAMESS-US package to facilitate geometry optimization in quantum chemistry problems. The important portions of the IPES require the capability to program optimization strategies. The Merlin/MCL environment was used for the implementation of such strategies. In this work, a CP-corrected geometry optimization was performed on the HF-H 2O complex and an MCL program was developed to study portions of the potential energy surface of the C 6H 6-H 2O complex. Restrictions on the complexity of the problem: The Merlin optimization environment and the GAMESS-US package must be installed. The MERGAM interface requires GAMESS-US input files that have been constructed in Cartesian coordinates. This restriction occurs from a design-time requirement to not allow reorientation of atomic coordinates; this rule holds always true when applying the COORD = UNIQUE keyword in a GAMESS-US input file. Typical running time: It depends on the size of the molecular system, the size of the basis set and the method of electron correlation. Execution of the test run took approximately 5 min on a 2.8 GHz Intel Pentium CPU.

Parallel computing and first-principles calculations: Applications to complex ceramics and Vitamin B12

NASA Astrophysics Data System (ADS)

Ouyang, Lizhi

A systematic improvement and extension of the orthogonalized linear combinations of atomic orbitals method was carried out using a combined computational and theoretical approach. For high performance parallel computing, a Beowulf class personal computer cluster was constructed. It also served as a parallel program development platform that helped us to port the programs of the method to the national supercomputer facilities. The program, received a language upgrade from Fortran 77 to Fortran 90, and a dynamic memory allocation feature. A preliminary parallel High Performance Fortran version of the program has been developed as well. To be of more benefit though, scalability improvements are needed. In order to circumvent the difficulties of the analytical force calculation in the method, we developed a geometry optimization scheme using the finite difference approximation based on the total energy calculation. The implementation of this scheme was facilitated by the powerful general utility lattice program, which offers many desired features such as multiple optimization schemes and usage of space group symmetry. So far, many ceramic oxides have been tested with the geometry optimization program. Their optimized geometries were in excellent agreement with the experimental data. For nine ceramic oxide crystals, the optimized cell parameters differ from the experimental ones within 0.5%. Moreover, the geometry optimization was recently used to predict a new phase of TiNx. The method has also been used to investigate a complex Vitamin B12-derivative, the OHCbl crystals. In order to overcome the prohibitive disk I/O demand, an on-demand version of the method was developed. Based on the electronic structure calculation of the OHCbl crystal, a partial density of states analysis and a bond order analysis were carried out. The calculated bonding of the corrin ring of OHCbl model was coincident with the big open-ring pi bond. One interesting find of the calculation was that the Co-OH bond was weak. This, together with the ongoing projects studying different Vitamin B12 derivatives, might help us to answer questions about the Co-C cleavage of the B12 coenzyme, which is involved in many important B12 enzymatic reactions.

Waveform fitting and geometry analysis for full-waveform lidar feature extraction

NASA Astrophysics Data System (ADS)

Tsai, Fuan; Lai, Jhe-Syuan; Cheng, Yi-Hsiu

2016-10-01

This paper presents a systematic approach that integrates spline curve fitting and geometry analysis to extract full-waveform LiDAR features for land-cover classification. The cubic smoothing spline algorithm is used to fit the waveform curve of the received LiDAR signals. After that, the local peak locations of the waveform curve are detected using a second derivative method. According to the detected local peak locations, commonly used full-waveform features such as full width at half maximum (FWHM) and amplitude can then be obtained. In addition, the number of peaks, time difference between the first and last peaks, and the average amplitude are also considered as features of LiDAR waveforms with multiple returns. Based on the waveform geometry, dynamic time-warping (DTW) is applied to measure the waveform similarity. The sum of the absolute amplitude differences that remain after time-warping can be used as a similarity feature in a classification procedure. An airborne full-waveform LiDAR data set was used to test the performance of the developed feature extraction method for land-cover classification. Experimental results indicate that the developed spline curve- fitting algorithm and geometry analysis can extract helpful full-waveform LiDAR features to produce better land-cover classification than conventional LiDAR data and feature extraction methods. In particular, the multiple-return features and the dynamic time-warping index can improve the classification results significantly.

Optimizing protection for rear seat occupants : assessing booster performance with realistic belt geometry using the hybrid III 6YO ATD.

DOT National Transportation Integrated Search

2011-11-01

A series of sled tests was conducted to examine the performance of booster seats under belt geometries representing the range found in the rear seats of current vehicles. Twelve tests were performed with the standard 6YO Hybrid III ATD and 29 tests w...

Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives

NASA Astrophysics Data System (ADS)

Demircioğlu, Zeynep; Özdemir, Fethi Ahmet; Dayan, Osman; Şerbetçi, Zafer; Özdemir, Namık

2018-06-01

Synthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, 1H and 13C NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated.

Efficiency of broadband terahertz rectennas based on self-switching nanodiodes

NASA Astrophysics Data System (ADS)

Briones, Edgar; Cortes-Mestizo, Irving E.; Briones, Joel; Droopad, Ravindranath; Espinosa-Vega, Leticia I.; Vilchis, Heber; Mendez-Garcia, Victor H.

2017-04-01

The authors investigate the efficiency of a series of broadband rectennas designed to harvest the free-propagating electromagnetic energy at terahertz frequencies. We analyze by simulations the case of self-complementary square- and Archimedean-spiral antennas coupled to L-shaped self-switching diodes (L-SSDs). First, the geometry (i.e., the width and length of the channel) of the L-SSD was optimized to obtain a remarkable diode-like I-V response. Subsequently, the optimized L-SSD geometry was coupled to both types of spiral antennas and their characteristic impedance was studied. Finally, the energy conversion efficiency was evaluated for both rectenna architectures.

Geometric optimization of microreactor chambers to increase the homogeneity of the velocity field

NASA Astrophysics Data System (ADS)

Pálovics, Péter; Ender, Ferenc; Rencz, Márta

2018-06-01

In this work microfluidic flow-through chambers are investigated. They are filled with magnetic nanoparticle (MNP) suspension in order to facilitate enzymatic reactions. The enzyme is immobilized on the surface of the MNPs. These reactions have been found to be flow rate dependent. To overcome this issue various chamber geometries have been examined and optimized geometries have been designed and tested experimentally. The investigation is supported with dedicated CFD simulations using the open source software OpenFOAM. The paper presents the theoretical background and the results of the simulations. The simulations have been verified with measurements and these too are presented in the paper.

CAD-Based Aerodynamic Design of Complex Configurations using a Cartesian Method

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.; Pulliam, Thomas H.

2003-01-01

A modular framework for aerodynamic optimization of complex geometries is developed. By working directly with a parametric CAD system, complex-geometry models are modified nnd tessellated in an automatic fashion. The use of a component-based Cartesian method significantly reduces the demands on the CAD system, and also provides for robust and efficient flowfield analysis. The optimization is controlled using either a genetic or quasi-Newton algorithm. Parallel efficiency of the framework is maintained even when subject to limited CAD resources by dynamically re-allocating the processors of the flow solver. Overall, the resulting framework can explore designs incorporating large shape modifications and changes in topology.

Optimization of fiber-optic evanescent wave spectroscopy: a Monte Carlo approach.

PubMed

Mann, M P; Mark, S; Raichlin, Y; Katzir, A; Mordechai, S

2009-09-01

The absorbance of the evanescent waves of infrared radiation transmitted through an optical fiber depends on the geometry of the fiber in addition to the wavelength of the electromagnetic radiation. The signal can thus be enhanced by flattening the midsection of the fiber. While the dependence of the absorbance on the thickness of the midsection has already been studied and experimented upon, we demonstrate that similar results are obtained using Monte Carlo methods based simply on geometrical optics, given the dimensions of the fiber and the power distribution of the fired rays. The optimization can be extended to fibers with more complex geometries of the sensor.

BetaSCPWeb: side-chain prediction for protein structures using Voronoi diagrams and geometry prioritization

PubMed Central

Ryu, Joonghyun; Lee, Mokwon; Cha, Jehyun; Laskowski, Roman A.; Ryu, Seong Eon; Kim, Deok-Soo

2016-01-01

Many applications, such as protein design, homology modeling, flexible docking, etc. require the prediction of a protein's optimal side-chain conformations from just its amino acid sequence and backbone structure. Side-chain prediction (SCP) is an NP-hard energy minimization problem. Here, we present BetaSCPWeb which efficiently computes a conformation close to optimal using a geometry-prioritization method based on the Voronoi diagram of spherical atoms. Its outputs are visual, textual and PDB file format. The web server is free and open to all users at http://voronoi.hanyang.ac.kr/betascpweb with no login requirement. PMID:27151195

Material and shape optimization for multi-layered vocal fold models using transient loadings.

PubMed

Schmidt, Bastian; Leugering, Günter; Stingl, Michael; Hüttner, Björn; Agaimy, Abbas; Döllinger, Michael

2013-08-01

Commonly applied models to study vocal fold vibrations in combination with air flow distributions are self-sustained physical models of the larynx consisting of artificial silicone vocal folds. Choosing appropriate mechanical parameters and layer geometries for these vocal fold models while considering simplifications due to manufacturing restrictions is difficult but crucial for achieving realistic behavior. In earlier work by Schmidt et al. [J. Acoust. Soc. Am. 129, 2168-2180 (2011)], the authors presented an approach in which material parameters of a static numerical vocal fold model were optimized to achieve an agreement of the displacement field with data retrieved from hemilarynx experiments. This method is now generalized to a fully transient setting. Moreover in addition to the material parameters, the extended approach is capable of finding optimized layer geometries. Depending on chosen material restriction, significant modifications of the reference geometry are predicted. The additional flexibility in the design space leads to a significantly more realistic deformation behavior. At the same time, the predicted biomechanical and geometrical results are still feasible for manufacturing physical vocal fold models consisting of several silicone layers. As a consequence, the proposed combined experimental and numerical method is suited to guide the construction of physical vocal fold models.

Optimal Design of Litz Wire Coils With Sandwich Structure Wirelessly Powering an Artificial Anal Sphincter System.

PubMed

Ke, Lei; Yan, Guozheng; Yan, Sheng; Wang, Zhiwu; Li, Xiaoyang

2015-07-01

Transcutaneous energy transfer system (TETS) is widely used to energize implantable biomedical devices. As a key part of the TETS, a pair of applicable coils with low losses, high unloaded Q factor, and strong coupling is required to realize an efficient TETS. This article presents an optimal design methodology of planar litz wire coils sandwiched between two ferrite substrates wirelessly powering a novel mechanical artificial anal sphincter system for treating severe fecal incontinence, with focus on the main parameters of the coils such as the wire diameter, number of turns, geometry, and the properties of the ferrite substrate. The theoretical basis of optimal power transfer efficiency in an inductive link was analyzed. A set of analytical expressions are outlined to calculate the winding resistance of a litz wire coil on ferrite substrate, taking into account eddy-current losses, including conduction losses and induction losses. Expressions that describe the geometrical dimension dependence of self- and mutual inductance are derived. The influence of ferrite substrate relative permeability and dimensions is also considered. We have used this foundation to devise an applicable coil design method that starts with a set of realistic constraints and ends with the optimal coil pair geometries. All theoretical predictions are verified with measurements using different types of fabricated coils. The results indicate that the analysis is useful for optimizing the geometry design of windings and the ferrite substrate in a sandwich structure as part of which, in addition to providing design insight, allows speeding up the system efficiency-optimizing design process. Copyright © 2015 International Center for Artificial Organs and Transplantation and Wiley Periodicals, Inc.

Towards a high performance geometry library for particle-detector simulations

DOE PAGES

Apostolakis, J.; Bandieramonte, M.; Bitzes, G.; ...

2015-05-22

Thread-parallelization and single-instruction multiple data (SIMD) ”vectorisation” of software components in HEP computing has become a necessity to fully benefit from current and future computing hardware. In this context, the Geant-Vector/GPU simulation project aims to re-engineer current software for the simulation of the passage of particles through detectors in order to increase the overall event throughput. As one of the core modules in this area, the geometry library plays a central role and vectorising its algorithms will be one of the cornerstones towards achieving good CPU performance. Here, we report on the progress made in vectorising the shape primitives, asmore » well as in applying new C++ template based optimizations of existing code available in the Geant4, ROOT or USolids geometry libraries. We will focus on a presentation of our software development approach that aims to provide optimized code for all use cases of the library (e.g., single particle and many-particle APIs) and to support different architectures (CPU and GPU) while keeping the code base small, manageable and maintainable. We report on a generic and templated C++ geometry library as a continuation of the AIDA USolids project. As a result, the experience gained with these developments will be beneficial to other parts of the simulation software, such as for the optimization of the physics library, and possibly to other parts of the experiment software stack, such as reconstruction and analysis.« less

Towards a high performance geometry library for particle-detector simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Apostolakis, J.; Bandieramonte, M.; Bitzes, G.

Thread-parallelization and single-instruction multiple data (SIMD) ”vectorisation” of software components in HEP computing has become a necessity to fully benefit from current and future computing hardware. In this context, the Geant-Vector/GPU simulation project aims to re-engineer current software for the simulation of the passage of particles through detectors in order to increase the overall event throughput. As one of the core modules in this area, the geometry library plays a central role and vectorising its algorithms will be one of the cornerstones towards achieving good CPU performance. Here, we report on the progress made in vectorising the shape primitives, asmore » well as in applying new C++ template based optimizations of existing code available in the Geant4, ROOT or USolids geometry libraries. We will focus on a presentation of our software development approach that aims to provide optimized code for all use cases of the library (e.g., single particle and many-particle APIs) and to support different architectures (CPU and GPU) while keeping the code base small, manageable and maintainable. We report on a generic and templated C++ geometry library as a continuation of the AIDA USolids project. As a result, the experience gained with these developments will be beneficial to other parts of the simulation software, such as for the optimization of the physics library, and possibly to other parts of the experiment software stack, such as reconstruction and analysis.« less

Optimization of hole generation in Ti/CFRP stacks

NASA Astrophysics Data System (ADS)

Ivanov, Y. N.; Pashkov, A. E.; Chashhin, N. S.

2018-03-01

The article aims to describe methods for improving the surface quality and hole accuracy in Ti/CFRP stacks by optimizing cutting methods and drill geometry. The research is based on the fundamentals of machine building, theory of probability, mathematical statistics, and experiment planning and manufacturing process optimization theories. Statistical processing of experiment data was carried out by means of Statistica 6 and Microsoft Excel 2010. Surface geometry in Ti stacks was analyzed using a Taylor Hobson Form Talysurf i200 Series Profilometer, and in CFRP stacks - using a Bruker ContourGT-Kl Optical Microscope. Hole shapes and sizes were analyzed using a Carl Zeiss CONTURA G2 Measuring machine, temperatures in cutting zones were recorded with a FLIR SC7000 Series Infrared Camera. Models of multivariate analysis of variance were developed. They show effects of drilling modes on surface quality and accuracy of holes in Ti/CFRP stacks. The task of multicriteria drilling process optimization was solved. Optimal cutting technologies which improve performance were developed. Methods for assessing thermal tool and material expansion effects on the accuracy of holes in Ti/CFRP/Ti stacks were developed.

Particle flow oriented electromagnetic calorimeter optimization for the circular electron positron collider

NASA Astrophysics Data System (ADS)

Zhao, H.; Fu, C.; Yu, D.; Wang, Z.; Hu, T.; Ruan, M.

2018-03-01

The design and optimization of the Electromagnetic Calorimeter (ECAL) are crucial for the Circular Electron Positron Collider (CEPC) project, a proposed future Higgs/Z factory. Following the reference design of the International Large Detector (ILD), a set of silicon-tungsten sampling ECAL geometries are implemented into the Geant4 simulation, whose performance is then scanned using Arbor algorithm. The photon energy response at different ECAL longitudinal structures is analyzed, and the separation performance between nearby photon showers with different ECAL transverse cell sizes is investigated and parametrized. The overall performance is characterized by a set of physics benchmarks, including νν H events where Higgs boson decays into a pair of photons (EM objects) or gluons (jets) and Z→τ+τ- events. Based on these results, we propose an optimized ECAL geometry for the CEPC project.

A fast direct solver for boundary value problems on locally perturbed geometries

NASA Astrophysics Data System (ADS)

Zhang, Yabin; Gillman, Adrianna

2018-03-01

Many applications including optimal design and adaptive discretization techniques involve solving several boundary value problems on geometries that are local perturbations of an original geometry. This manuscript presents a fast direct solver for boundary value problems that are recast as boundary integral equations. The idea is to write the discretized boundary integral equation on a new geometry as a low rank update to the discretized problem on the original geometry. Using the Sherman-Morrison formula, the inverse can be expressed in terms of the inverse of the original system applied to the low rank factors and the right hand side. Numerical results illustrate for problems where perturbation is localized the fast direct solver is three times faster than building a new solver from scratch.

Topology-Optimized Multilayered Metaoptics

NASA Astrophysics Data System (ADS)

Lin, Zin; Groever, Benedikt; Capasso, Federico; Rodriguez, Alejandro W.; Lončar, Marko

2018-04-01

We propose a general topology-optimization framework for metasurface inverse design that can automatically discover highly complex multilayered metastructures with increased functionalities. In particular, we present topology-optimized multilayered geometries exhibiting angular phase control, including a single-piece nanophotonic metalens with angular aberration correction, as well as an angle-convergent metalens that focuses light onto the same focal spot regardless of the angle of incidence.

An Integrated Approach to Swept Wing Icing Simulation

NASA Technical Reports Server (NTRS)

Potapczuk, Mark G.; Broeren, Andy P.

2017-01-01

This presentation describes the various elements of a simulation approach used to develop a database of ice shape geometries and the resulting aerodynamic performance data for a representative commercial transport wing model exposed to a variety of icing conditions. Methods for capturing full three-dimensional ice shape geometries, geometry interpolation along the span of the wing, and creation of artificial ice shapes based upon that geometric data were developed for this effort. The icing conditions used for this effort were representative of actual ice shape encounter scenarios and run the gamut from ice roughness to full three-dimensional scalloped ice shapes.

Machine learning spatial geometry from entanglement features

NASA Astrophysics Data System (ADS)

You, Yi-Zhuang; Yang, Zhao; Qi, Xiao-Liang

2018-02-01

Motivated by the close relations of the renormalization group with both the holography duality and the deep learning, we propose that the holographic geometry can emerge from deep learning the entanglement feature of a quantum many-body state. We develop a concrete algorithm, call the entanglement feature learning (EFL), based on the random tensor network (RTN) model for the tensor network holography. We show that each RTN can be mapped to a Boltzmann machine, trained by the entanglement entropies over all subregions of a given quantum many-body state. The goal is to construct the optimal RTN that best reproduce the entanglement feature. The RTN geometry can then be interpreted as the emergent holographic geometry. We demonstrate the EFL algorithm on a 1D free fermion system and observe the emergence of the hyperbolic geometry (AdS3 spatial geometry) as we tune the fermion system towards the gapless critical point (CFT2 point).

GaN nanostructure design for optimal dislocation filtering

NASA Astrophysics Data System (ADS)

Liang, Zhiwen; Colby, Robert; Wildeson, Isaac H.; Ewoldt, David A.; Sands, Timothy D.; Stach, Eric A.; García, R. Edwin

2010-10-01

The effect of image forces in GaN pyramidal nanorod structures is investigated to develop dislocation-free light emitting diodes (LEDs). A model based on the eigenstrain method and nonlocal stress is developed to demonstrate that the pyramidal nanorod efficiently ejects dislocations out of the structure. Two possible regimes of filtering behavior are found: (1) cap-dominated and (2) base-dominated. The cap-dominated regime is shown to be the more effective filtering mechanism. Optimal ranges of fabrication parameters that favor a dislocation-free LED are predicted and corroborated by resorting to available experimental evidence. The filtering probability is summarized as a function of practical processing parameters: the nanorod radius and height. The results suggest an optimal nanorod geometry with a radius of ˜50b (26 nm) and a height of ˜125b (65 nm), in which b is the magnitude of the Burgers vector for the GaN system studied. A filtering probability of greater than 95% is predicted for the optimal geometry.

Efficient calculation of higher-order optical waveguide dispersion.

PubMed

Mores, J A; Malheiros-Silveira, G N; Fragnito, H L; Hernández-Figueroa, H E

2010-09-13

An efficient numerical strategy to compute the higher-order dispersion parameters of optical waveguides is presented. For the first time to our knowledge, a systematic study of the errors involved in the higher-order dispersions' numerical calculation process is made, showing that the present strategy can accurately model those parameters. Such strategy combines a full-vectorial finite element modal solver and a proper finite difference differentiation algorithm. Its performance has been carefully assessed through the analysis of several key geometries. In addition, the optimization of those higher-order dispersion parameters can also be carried out by coupling to the present scheme a genetic algorithm, as shown here through the design of a photonic crystal fiber suitable for parametric amplification applications.

Simulation of the Simbol-X Telescope

NASA Astrophysics Data System (ADS)

Chauvin, M.; Roques, J. P.

2009-05-01

We have developed a simulation tool for a Wolter I telescope operating in formation flight. The aim is to understand and predict the behavior of the Simbol-X instrument. As the geometry is variable, formation flight introduces new challenges and complex implications. Our code, based on Monte Carlo ray tracing, computes the full photon trajectories up to the detector plane, along with the relative drifts of the two spacecrafts. It takes into account angle and energy dependent interactions of the photons with the mirrors and applies to any grazing incidence telescope. The resulting images of simulated sources from 0.1 keV to 100 keV allow us to optimize the configuration of the instrument and to assess the performance of the Simbol-X telescope.

Optimization of contoured hypersonic scramjet inlets with a least-squares parabolized Navier-Stokes procedure

NASA Technical Reports Server (NTRS)

Korte, J. J.; Auslender, A. H.

1993-01-01

A new optimization procedure, in which a parabolized Navier-Stokes solver is coupled with a non-linear least-squares optimization algorithm, is applied to the design of a Mach 14, laminar two-dimensional hypersonic subscale flight inlet with an internal contraction ratio of 15:1 and a length-to-throat half-height ratio of 150:1. An automated numerical search of multiple geometric wall contours, which are defined by polynomical splines, results in an optimal geometry that yields the maximum total-pressure recovery for the compression process. Optimal inlet geometry is obtained for both inviscid and viscous flows, with the assumption that the gas is either calorically or thermally perfect. The analysis with a calorically perfect gas results in an optimized inviscid inlet design that is defined by two cubic splines and yields a mass-weighted total-pressure recovery of 0.787, which is a 23% improvement compared with the optimized shock-canceled two-ramp inlet design. Similarly, the design procedure obtains the optimized contour for a viscous calorically perfect gas to yield a mass-weighted total-pressure recovery value of 0.749. Additionally, an optimized contour for a viscous thermally perfect gas is obtained to yield a mass-weighted total-pressure recovery value of 0.768. The design methodology incorporates both complex fluid dynamic physics and optimal search techniques without an excessive compromise of computational speed; hence, this methodology is a practical technique that is applicable to optimal inlet design procedures.

Application of genetic algorithms in nonlinear heat conduction problems.

PubMed

Kadri, Muhammad Bilal; Khan, Waqar A

2014-01-01

Genetic algorithms are employed to optimize dimensionless temperature in nonlinear heat conduction problems. Three common geometries are selected for the analysis and the concept of minimum entropy generation is used to determine the optimum temperatures under the same constraints. The thermal conductivity is assumed to vary linearly with temperature while internal heat generation is assumed to be uniform. The dimensionless governing equations are obtained for each selected geometry and the dimensionless temperature distributions are obtained using MATLAB. It is observed that GA gives the minimum dimensionless temperature in each selected geometry.

CO and NO emissions from pellet stoves: an experimental study

NASA Astrophysics Data System (ADS)

Petrocelli, D.; Lezzi, A. M.

2014-04-01

This work presents a report on an experimental investigation on pellet stoves aimed to fully understand which parameters influence CO and NO emissions and how it is possible to find and choose the optimal point of working. Tests are performed on three pellet stoves varying heating power, combustion chamber size and burner pot geometry. After a brief review on the factors which influence the production of these pollutants, we present and discuss the results of experimental tests aimed to ascertain how the geometry of the combustion chamber and the distribution of primary and secondary air, can modify the quantity of CO and NO in the flue gas. Experimental tests show that production of CO is strongly affected by the excess air and by its distribution: in particular, it is critical an effective control of air distribution. In these devices a low-level of CO emissions does require a proper setup to operate in the optimal range of excess air that minimizes CO production. In order to simplify the optimization process, we propose the use of instantaneous data of CO and O2 concentration, instead of average values, because they allow a quick identification of the optimal point. It is shown that the optimal range of operation can be enlarged as a consequence of proper burner pot design. Finally, it is shown that NO emissions are not a critical issue, since they are well below threshold enforced by law, are not influenced by the distribution of air in the combustion chamber, and their behavior as a function of air excess is the same for all the geometries investigated here.

Adjoint Sensitivity Computations for an Embedded-Boundary Cartesian Mesh Method and CAD Geometry

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis,Michael J.

2006-01-01

Cartesian-mesh methods are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric Computer-Aided Design (CAD) tools. Our goal is to combine the automation capabilities of Cartesian methods with an eficient computation of design sensitivities. We address this issue using the adjoint method, where the computational cost of the design sensitivities, or objective function gradients, is esseutially indepeudent of the number of design variables. In previous work, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm included the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Central to this development is the computation of volume-mesh sensitivities to obtain a reliable approximation of the objective finction gradient. Motivated by the success of mesh-perturbation schemes commonly used in body-fitted unstructured formulations, we propose an approach based on a local linearization of a mesh-perturbation scheme similar to the spring analogy. This approach circumvents most of the difficulties that arise due to non-smooth changes in the cut-cell layer as the boundary shape evolves and provides a consistent approximation tot he exact gradient of the discretized abjective function. A detailed gradient accurace study is presented to verify our approach. Thereafter, we focus on a shape optimization problem for an Apollo-like reentry capsule. The optimization seeks to enhance the lift-to-drag ratio of the capsule by modifyjing the shape of its heat-shield in conjunction with a center-of-gravity (c.g.) offset. This multipoint and multi-objective optimization problem is used to demonstrate the overall effectiveness of the Cartesian adjoint method for addressing the issues of complex aerodynamic design. This abstract presents only a brief outline of the numerical method and results; full details will be given in the final paper.

A novel small-angle neutron scattering detector geometry

PubMed Central

Kanaki, Kalliopi; Jackson, Andrew; Hall-Wilton, Richard; Piscitelli, Francesco; Kirstein, Oliver; Andersen, Ken H.

2013-01-01

A novel 2π detector geometry for small-angle neutron scattering (SANS) applications is presented and its theoretical performance evaluated. Such a novel geometry is ideally suited for a SANS instrument at the European Spallation Source (ESS). Motivated by the low availability and high price of 3He, the new concept utilizes gaseous detectors with 10B as the neutron converter. The shape of the detector is inspired by an optimization process based on the properties of the conversion material. Advantages over the detector geometry traditionally used on SANS instruments are discussed. The angular and time resolutions of the proposed detector concept are shown to satisfy the requirements of the particular SANS instrument. PMID:24046504

Geometry correction Algorithm for UAV Remote Sensing Image Based on Improved Neural Network

NASA Astrophysics Data System (ADS)

Liu, Ruian; Liu, Nan; Zeng, Beibei; Chen, Tingting; Yin, Ninghao

2018-03-01

Aiming at the disadvantage of current geometry correction algorithm for UAV remote sensing image, a new algorithm is proposed. Adaptive genetic algorithm (AGA) and RBF neural network are introduced into this algorithm. And combined with the geometry correction principle for UAV remote sensing image, the algorithm and solving steps of AGA-RBF are presented in order to realize geometry correction for UAV remote sensing. The correction accuracy and operational efficiency is improved through optimizing the structure and connection weight of RBF neural network separately with AGA and LMS algorithm. Finally, experiments show that AGA-RBF algorithm has the advantages of high correction accuracy, high running rate and strong generalization ability.

Geometry of Quantum Computation with Qudits

PubMed Central

Luo, Ming-Xing; Chen, Xiu-Bo; Yang, Yi-Xian; Wang, Xiaojun

2014-01-01

The circuit complexity of quantum qubit system evolution as a primitive problem in quantum computation has been discussed widely. We investigate this problem in terms of qudit system. Using the Riemannian geometry the optimal quantum circuits are equivalent to the geodetic evolutions in specially curved parametrization of SU(dn). And the quantum circuit complexity is explicitly dependent of controllable approximation error bound. PMID:24509710

SU-G-TeP3-02: Determination of Geometry-Specific Backscatter Factors for Radiobiology Studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Viscariello, N; Culberson, W; Lawless, M

2016-06-15

Purpose: Radiation biology research relies on an accurate radiation dose delivered to the biological target. Large field irradiations in a cabinet irradiator may use the AAPM TG-61 protocol. This relies on an air-kerma measurement and conversion to absorbed dose to water (Dw) on the surface of a water phantom using provided backscatter factors. Cell or small animal studies differ significantly from this reference geometry. This study aims to determine the impact of the lack of full scatter conditions in four representative geometries that may be used in radiobiology studies. Methods: MCNP6 was used to model the Dw on the surfacemore » of a full scatter phantom in a validated orthovoltage x-ray reference beam. Dw in a cylindrical mouse, 100 mm Petri dish, 6-well and 96-well cell culture dishes was simulated and compared to this full scatter geometry. A reference dose rate was measured using the TG-61 protocol in a cabinet irradiator. This nominal dose rate was used to irradiate TLDs in each phantom to a given dose. Doses were obtained based on TLDs calibrated in a NIST-traceable beam. Results: Compared to the full scattering conditions, the simulated dose to water in the representative geometries were found to be underestimated by 12-26%. The discrepancy was smallest with the cylindrical mouse geometry, which most closely approximates adequate lateral- and backscatter. TLDs irradiated in the mouse and petri dish phantoms using the TG-61 determined dose rate showed similarly lower values of Dw. When corrected for this discrepancy, they agreed with the predicted Dw within 5%. Conclusion: Using the TG-61 in-air protocol and given backscatter factors to determine a reference dose rate in a biological irradiator may not be appropriate given the difference in scattering conditions between irradiation and calibration. Without accounting for this, the dose rate is overestimated and is dependent on irradiation geometry.« less

An optimal design of wind turbine and ship structure based on neuro-response surface method

NASA Astrophysics Data System (ADS)

Lee, Jae-Chul; Shin, Sung-Chul; Kim, Soo-Young

2015-07-01

The geometry of engineering systems affects their performances. For this reason, the shape of engineering systems needs to be optimized in the initial design stage. However, engineering system design problems consist of multi-objective optimization and the performance analysis using commercial code or numerical analysis is generally time-consuming. To solve these problems, many engineers perform the optimization using the approximation model (response surface). The Response Surface Method (RSM) is generally used to predict the system performance in engineering research field, but RSM presents some prediction errors for highly nonlinear systems. The major objective of this research is to establish an optimal design method for multi-objective problems and confirm its applicability. The proposed process is composed of three parts: definition of geometry, generation of response surface, and optimization process. To reduce the time for performance analysis and minimize the prediction errors, the approximation model is generated using the Backpropagation Artificial Neural Network (BPANN) which is considered as Neuro-Response Surface Method (NRSM). The optimization is done for the generated response surface by non-dominated sorting genetic algorithm-II (NSGA-II). Through case studies of marine system and ship structure (substructure of floating offshore wind turbine considering hydrodynamics performances and bulk carrier bottom stiffened panels considering structure performance), we have confirmed the applicability of the proposed method for multi-objective side constraint optimization problems.

Convergence analysis of evolutionary algorithms that are based on the paradigm of information geometry.

PubMed

Beyer, Hans-Georg

2014-01-01

The convergence behaviors of so-called natural evolution strategies (NES) and of the information-geometric optimization (IGO) approach are considered. After a review of the NES/IGO ideas, which are based on information geometry, the implications of this philosophy w.r.t. optimization dynamics are investigated considering the optimization performance on the class of positive quadratic objective functions (the ellipsoid model). Exact differential equations describing the approach to the optimizer are derived and solved. It is rigorously shown that the original NES philosophy optimizing the expected value of the objective functions leads to very slow (i.e., sublinear) convergence toward the optimizer. This is the real reason why state of the art implementations of IGO algorithms optimize the expected value of transformed objective functions, for example, by utility functions based on ranking. It is shown that these utility functions are localized fitness functions that change during the IGO flow. The governing differential equations describing this flow are derived. In the case of convergence, the solutions to these equations exhibit an exponentially fast approach to the optimizer (i.e., linear convergence order). Furthermore, it is proven that the IGO philosophy leads to an adaptation of the covariance matrix that equals in the asymptotic limit-up to a scalar factor-the inverse of the Hessian of the objective function considered.

Patient-specific dosimetric endpoints based treatment plan quality control in radiotherapy.

PubMed

Song, Ting; Staub, David; Chen, Mingli; Lu, Weiguo; Tian, Zhen; Jia, Xun; Li, Yongbao; Zhou, Linghong; Jiang, Steve B; Gu, Xuejun

2015-11-07

In intensity modulated radiotherapy (IMRT), the optimal plan for each patient is specific due to unique patient anatomy. To achieve such a plan, patient-specific dosimetric goals reflecting each patient's unique anatomy should be defined and adopted in the treatment planning procedure for plan quality control. This study is to develop such a personalized treatment plan quality control tool by predicting patient-specific dosimetric endpoints (DEs). The incorporation of patient specific DEs is realized by a multi-OAR geometry-dosimetry model, capable of predicting optimal DEs based on the individual patient's geometry. The overall quality of a treatment plan is then judged with a numerical treatment plan quality indicator and characterized as optimal or suboptimal. Taking advantage of clinically available prostate volumetric modulated arc therapy (VMAT) treatment plans, we built and evaluated our proposed plan quality control tool. Using our developed tool, six of twenty evaluated plans were identified as sub-optimal plans. After plan re-optimization, these suboptimal plans achieved better OAR dose sparing without sacrificing the PTV coverage, and the dosimetric endpoints of the re-optimized plans agreed well with the model predicted values, which validate the predictability of the proposed tool. In conclusion, the developed tool is able to accurately predict optimally achievable DEs of multiple OARs, identify suboptimal plans, and guide plan optimization. It is a useful tool for achieving patient-specific treatment plan quality control.

Beamforming Based Full-Duplex for Millimeter-Wave Communication

PubMed Central

Liu, Xiao; Xiao, Zhenyu; Bai, Lin; Choi, Jinho; Xia, Pengfei; Xia, Xiang-Gen

2016-01-01

In this paper, we study beamforming based full-duplex (FD) systems in millimeter-wave (mmWave) communications. A joint transmission and reception (Tx/Rx) beamforming problem is formulated to maximize the achievable rate by mitigating self-interference (SI). Since the optimal solution is difficult to find due to the non-convexity of the objective function, suboptimal schemes are proposed in this paper. A low-complexity algorithm, which iteratively maximizes signal power while suppressing SI, is proposed and its convergence is proven. Moreover, two closed-form solutions, which do not require iterations, are also derived under minimum-mean-square-error (MMSE), zero-forcing (ZF), and maximum-ratio transmission (MRT) criteria. Performance evaluations show that the proposed iterative scheme converges fast (within only two iterations on average) and approaches an upper-bound performance, while the two closed-form solutions also achieve appealing performances, although there are noticeable differences from the upper bound depending on channel conditions. Interestingly, these three schemes show different robustness against the geometry of Tx/Rx antenna arrays and channel estimation errors. PMID:27455256

A simple methodology for characterization of germanium coaxial detectors by using Monte Carlo simulation and evolutionary algorithms.

PubMed

Guerra, J G; Rubiano, J G; Winter, G; Guerra, A G; Alonso, H; Arnedo, M A; Tejera, A; Gil, J M; Rodríguez, R; Martel, P; Bolivar, J P

2015-11-01

The determination in a sample of the activity concentration of a specific radionuclide by gamma spectrometry needs to know the full energy peak efficiency (FEPE) for the energy of interest. The difficulties related to the experimental calibration make it advisable to have alternative methods for FEPE determination, such as the simulation of the transport of photons in the crystal by the Monte Carlo method, which requires an accurate knowledge of the characteristics and geometry of the detector. The characterization process is mainly carried out by Canberra Industries Inc. using proprietary techniques and methodologies developed by that company. It is a costly procedure (due to shipping and to the cost of the process itself) and for some research laboratories an alternative in situ procedure can be very useful. The main goal of this paper is to find an alternative to this costly characterization process, by establishing a method for optimizing the parameters of characterizing the detector, through a computational procedure which could be reproduced at a standard research lab. This method consists in the determination of the detector geometric parameters by using Monte Carlo simulation in parallel with an optimization process, based on evolutionary algorithms, starting from a set of reference FEPEs determined experimentally or computationally. The proposed method has proven to be effective and simple to implement. It provides a set of characterization parameters which it has been successfully validated for different source-detector geometries, and also for a wide range of environmental samples and certified materials. Copyright © 2015 Elsevier Ltd. All rights reserved.

Extreme scale multi-physics simulations of the tsunamigenic 2004 Sumatra megathrust earthquake

NASA Astrophysics Data System (ADS)

Ulrich, T.; Gabriel, A. A.; Madden, E. H.; Wollherr, S.; Uphoff, C.; Rettenberger, S.; Bader, M.

2017-12-01

SeisSol (www.seissol.org) is an open-source software package based on an arbitrary high-order derivative Discontinuous Galerkin method (ADER-DG). It solves spontaneous dynamic rupture propagation on pre-existing fault interfaces according to non-linear friction laws, coupled to seismic wave propagation with high-order accuracy in space and time (minimal dispersion errors). SeisSol exploits unstructured meshes to account for complex geometries, e.g. high resolution topography and bathymetry, 3D subsurface structure, and fault networks. We present the up-to-date largest (1500 km of faults) and longest (500 s) dynamic rupture simulation modeling the 2004 Sumatra-Andaman earthquake. We demonstrate the need for end-to-end-optimization and petascale performance of scientific software to realize realistic simulations on the extreme scales of subduction zone earthquakes: Considering the full complexity of subduction zone geometries leads inevitably to huge differences in element sizes. The main code improvements include a cache-aware wave propagation scheme and optimizations of the dynamic rupture kernels using code generation. In addition, a novel clustered local-time-stepping scheme for dynamic rupture has been established. Finally, asynchronous output has been implemented to overlap I/O and compute time. We resolve the frictional sliding process on the curved mega-thrust and a system of splay faults, as well as the seismic wave field and seafloor displacement with frequency content up to 2.2 Hz. We validate the scenario by geodetic, seismological and tsunami observations. The resulting rupture dynamics shed new light on the activation and importance of splay faults.

Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations.

PubMed

Singh, Swapnil; Singh, Harshita; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti; Bharti, Purnima; Kumar, Sudhir; Kumar, Padam; Maurya, Rakesh

2014-11-11

In the present work, a detailed conformational study of cladrin (3-(3,4-dimethoxy phenyl)-7-hydroxychromen-4-one) has been done by using spectroscopic techniques (FT-IR/FT-Raman/UV-Vis/NMR) and quantum chemical calculations. The optimized geometry, wavenumber and intensity of the vibrational bands of the cladrin in ground state were calculated by density functional theory (DFT) employing 6-311++G(d,p) basis sets. The study has been focused on the two most stable conformers that are selected after the full geometry optimization of the molecule. A detailed assignment of the FT-IR and FT-Raman spectra has been done for both the conformers along with potential energy distribution for each vibrational mode. The observed and scaled wavenumber of most of the bands has been found to be in good agreement. The UV-Vis spectrum has been recorded and compared with calculated spectrum. In addition, 1H and 13C nuclear magnetic resonance spectra have been also recorded and compared with the calculated data that shows the inter or intramolecular hydrogen bonding. The electronic properties such as HOMO-LUMO energies were calculated by using time-dependent density functional theory. Molecular electrostatic potential has been plotted to elucidate the reactive part of the molecule. Natural bond orbital analysis was performed to investigate the molecular stability. Non linear optical property of the molecule have been studied by calculating the electric dipole moment (μ) and the first hyperpolarizability (β) that results in the nonlinearity of the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

A new method to include the gravitational forces in a finite element model of the scoliotic spine.

PubMed

Clin, Julien; Aubin, Carl-Éric; Lalonde, Nadine; Parent, Stefan; Labelle, Hubert

2011-08-01

The distribution of stresses in the scoliotic spine is still not well known despite its biomechanical importance in the pathomechanisms and treatment of scoliosis. Gravitational forces are one of the sources of these stresses. Existing finite element models (FEMs), when considering gravity, applied these forces on a geometry acquired from radiographs while the patient was already subjected to gravity, which resulted in a deformed spine different from the actual one. A new method to include gravitational forces on a scoliotic trunk FEM and compute the stresses in the spine was consequently developed. The 3D geometry of three scoliotic patients was acquired using a multi-view X-ray 3D reconstruction technique and surface topography. The FEM of the patients' trunk was created using this geometry. A simulation process was developed to apply the gravitational forces at the centers of gravity of each vertebra level. First the "zero-gravity" geometry was determined by applying adequate upwards forces on the initial geometry. The stresses were reset to zero and then the gravity forces were applied to compute the geometry of the spine subjected to gravity. An optimization process was necessary to find the appropriate zero-gravity and gravity geometries. The design variables were the forces applied on the model to find the zero-gravity geometry. After optimization the difference between the vertebral positions acquired from radiographs and the vertebral positions simulated with the model was inferior to 3 mm. The forces and compressive stresses in the scoliotic spine were then computed. There was an asymmetrical load in the coronal plane, particularly, at the apices of the scoliotic curves. Difference of mean compressive stresses between concavity and convexity of the scoliotic curves ranged between 0.1 and 0.2 MPa. In conclusion, a realistic way of integrating gravity in a scoliotic trunk FEM was developed and stresses due to gravity were explicitly computed. This is a valuable improvement for further biomechanical modeling studies of scoliosis.

Designing Geometry 2.0 learning environments: a preliminary study with primary school students

NASA Astrophysics Data System (ADS)

Joglar Prieto, Nuria; María Sordo Juanena, José; Star, Jon R.

2014-04-01

The information and communication technologies of Web 2.0 are arriving in our schools, allowing the design and implementation of new learning environments with great educational potential. This article proposes a pedagogical model based on a new geometry technology-integrated learning environment, called Geometry 2.0, which was tested with 39 sixth grade students from a public school in Madrid (Spain). The main goals of the study presented here were to describe an optimal role for the mathematics teacher within Geometry 2.0, and to analyse how dynamic mathematics and communication might affect young students' learning of basic figural concepts in a real setting. The analyses offered in this article illustrate how our Geometry 2.0 model facilitates deeply mathematical tasks which encourage students' exploration, cooperation and communication, improving their learning while fostering geometrical meanings.

A new method for acoustic containerless processing of materials

NASA Technical Reports Server (NTRS)

Barmatz, M.

1984-01-01

The development of an acoustic positioner, which uses only one acoustic mode in chambers of rectangular, cylindrical, and spherical geometries, for high-temperature containerless processing of materials in space is described. The objective of the single-mode positioner is to develop sufficient acoustic forces to stably localize and manipulate molten materials. In order to attain this goal the transducer power, energy transfer medium, and chamber geometry and dimensions need to be optimized. The use of a variable frequency compression driver or solid-state piezoelectric transducer to optimize these properties is investigated; it is determined that a solid-state transducer would be most applicable for optimizing the positioner. The positioning capabilities of this single-mode positioner are discussed. The dependence of the acoustic forces on temperature and ambient pressure is studied. The development of a levitator to process a molten sample at 1500 C in the space environment using the cylindrical (011) mode is illustrated.

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

PubMed

Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

2003-11-26

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Modeling and Optimization for Morphing Wing Concept Generation II. Part 1; Morphing Wing Modeling and Structural Sizing Techniques

NASA Technical Reports Server (NTRS)

Skillen, Michael D.; Crossley, William A.

2008-01-01

This report documents a series of investigations to develop an approach for structural sizing of various morphing wing concepts. For the purposes of this report, a morphing wing is one whose planform can make significant shape changes in flight - increasing wing area by 50% or more from the lowest possible area, changing sweep 30 or more, and / or increasing aspect ratio by as much as 200% from the lowest possible value. These significant changes in geometry mean that the underlying load-bearing structure changes geometry. While most finite element analysis packages provide some sort of structural optimization capability, these codes are not amenable to making significant changes in the stiffness matrix to reflect the large morphing wing planform changes. The investigations presented here use a finite element code capable of aeroelastic analysis in three different optimization approaches -a "simultaneous analysis" approach, a "sequential" approach, and an "aggregate" approach.

Aerodynamic configuration design using response surface methodology analysis

NASA Technical Reports Server (NTRS)

Engelund, Walter C.; Stanley, Douglas O.; Lepsch, Roger A.; Mcmillin, Mark M.; Unal, Resit

1993-01-01

An investigation has been conducted to determine a set of optimal design parameters for a single-stage-to-orbit reentry vehicle. Several configuration geometry parameters which had a large impact on the entry vehicle flying characteristics were selected as design variables: the fuselage fineness ratio, the nose to body length ratio, the nose camber value, the wing planform area scale factor, and the wing location. The optimal geometry parameter values were chosen using a response surface methodology (RSM) technique which allowed for a minimum dry weight configuration design that met a set of aerodynamic performance constraints on the landing speed, and on the subsonic, supersonic, and hypersonic trim and stability levels. The RSM technique utilized, specifically the central composite design method, is presented, along with the general vehicle conceptual design process. Results are presented for an optimized configuration along with several design trade cases.

BetaSCPWeb: side-chain prediction for protein structures using Voronoi diagrams and geometry prioritization.

PubMed

Ryu, Joonghyun; Lee, Mokwon; Cha, Jehyun; Laskowski, Roman A; Ryu, Seong Eon; Kim, Deok-Soo

2016-07-08

Many applications, such as protein design, homology modeling, flexible docking, etc. require the prediction of a protein's optimal side-chain conformations from just its amino acid sequence and backbone structure. Side-chain prediction (SCP) is an NP-hard energy minimization problem. Here, we present BetaSCPWeb which efficiently computes a conformation close to optimal using a geometry-prioritization method based on the Voronoi diagram of spherical atoms. Its outputs are visual, textual and PDB file format. The web server is free and open to all users at http://voronoi.hanyang.ac.kr/betascpweb with no login requirement. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Dose distribution for dental cone beam CT and its implication for defining a dose index

PubMed Central

Pauwels, R; Theodorakou, C; Walker, A; Bosmans, H; Jacobs, R; Horner, K; Bogaerts, R

2012-01-01

Objectives To characterize the dose distribution for a range of cone beam CT (CBCT) units, investigating different field of view sizes, central and off-axis geometries, full or partial rotations of the X-ray tube and different clinically applied beam qualities. The implications of the dose distributions on the definition and practicality of a CBCT dose index were assessed. Methods Dose measurements on CBCT devices were performed by scanning cylindrical head-size water and polymethyl methacrylate phantoms, using thermoluminescent dosemeters, a small-volume ion chamber and radiochromic films. Results It was found that the dose distribution can be asymmetrical for dental CBCT exposures throughout a homogeneous phantom, owing to an asymmetrical positioning of the isocentre and/or partial rotation of the X-ray source. Furthermore, the scatter tail along the z-axis was found to have a distinct shape, generally resulting in a strong drop (90%) in absorbed dose outside the primary beam. Conclusions There is no optimal dose index available owing to the complicated exposure geometry of CBCT and the practical aspects of quality control measurements. Practical validation of different possible dose indices is needed, as well as the definition of conversion factors to patient dose. PMID:22752320

Association of 2-acylaminopyridines and benzoic acids. Steric and electronic substituent effect studied by XRD, solution and solid-state NMR and calculations

NASA Astrophysics Data System (ADS)

Ośmiałowski, Borys; Kolehmainen, Erkki; Ejsmont, Krzysztof; Ikonen, Satu; Valkonen, Arto; Rissanen, Kari; Nonappa

2013-12-01

Eight single crystal X-ray structures, solid-state NMR spectroscopic, and theoretical studies utilizing QTAIM methodology were used to characterize the 2-acyl (alkyl in acyl = methyl, ethyl, t-butyl, and 1-adamantyl) amino-6-R-pyridine/4-R‧-benzoic acid (R,R‧ = H or Me) cocrystals. As expected among alkyl groups 1-adamantyl due to its bulkiness has the most significant effect on the relative positions of molecules in cocrystals. In addition, the subtle electronic and steric effects by the methyl substituents were observed. The theoretical calculations with full geometry optimizations are in agreement with the experimental findings (geometry, energy of hydrogen bonds). Based on the crystal structures and calculations it is concluded that p-methyl substituent in benzoic acid increase the hydrogen bond accepting ability of the CO oxygen and decreases the hydrogen bond donating ability of OH proton. The 15N solid-state (CP MAS) NMR chemical shifts prove that molecules in cocrystal are held together by hydrogen bonding. The biggest variation in the 15N chemical shift of acylamino nitrogen can be related with the size of the alkyl group in acyl moiety.

Influence of Filler Wire Feed Rate in Laser-Arc Hybrid Welding of T-butt Joint in Shipbuilding Steel with Different Optical Setups

NASA Astrophysics Data System (ADS)

Unt, Anna; Poutiainen, Ilkka; Salminen, Antti

In this paper, a study of laser-arc hybrid welding featuring three different process fibres was conducted to build knowledge about process behaviour and discuss potential benefits for improving the weld properties. The welding parameters affect the weld geometry considerably, as an example the increase in welding speed usually decreases the penetration and a larger beam diameter usually widens the weld. The laser hybrid welding system equipped with process fibres with 200, 300 and 600 μm core diameter were used to produce fillet welds. Shipbuilding steel AH36 plates with 8 mm thickness were welded with Hybrid-Laser-Arc-Welding (HLAW) in inversed T configuration, the effects of the filler wire feed rate and the beam positioning distance from the joint plane were investigated. Based on the metallographic cross-sections, the effect of process parameters on the joint geometry was studied. Joints with optimized properties (full penetration, soundness, smooth transition from bead to base material) were produced with 200 μm and 600 μm process fibres, while fiber with 300 μm core diameter produced welds with unacceptable levels of porosity.

Application of artificial intelligence to search ground-state geometry of clusters

NASA Astrophysics Data System (ADS)

Lemes, Maurício Ruv; Marim, L. R.; dal Pino, A.

2002-08-01

We introduce a global optimization procedure, the neural-assisted genetic algorithm (NAGA). It combines the power of an artificial neural network (ANN) with the versatility of the genetic algorithm. This method is suitable to solve optimization problems that depend on some kind of heuristics to limit the search space. If a reasonable amount of data is available, the ANN can ``understand'' the problem and provide the genetic algorithm with a selected population of elements that will speed up the search for the optimum solution. We tested the method in a search for the ground-state geometry of silicon clusters. We trained the ANN with information about the geometry and energetics of small silicon clusters. Next, the ANN learned how to restrict the configurational space for larger silicon clusters. For Si10 and Si20, we noticed that the NAGA is at least three times faster than the ``pure'' genetic algorithm. As the size of the cluster increases, it is expected that the gain in terms of time will increase as well.

Divertor target shape optimization in realistic edge plasma geometry

NASA Astrophysics Data System (ADS)

Dekeyser, W.; Reiter, D.; Baelmans, M.

2014-07-01

Tokamak divertor design for next-step fusion reactors heavily relies on numerical simulations of the plasma edge. Currently, the design process is mainly done in a forward approach, where the designer is strongly guided by his experience and physical intuition in proposing divertor shapes, which are then thoroughly assessed by numerical computations. On the other hand, automated design methods based on optimization have proven very successful in the related field of aerodynamic design. By recasting design objectives and constraints into the framework of a mathematical optimization problem, efficient forward-adjoint based algorithms can be used to automatically compute the divertor shape which performs the best with respect to the selected edge plasma model and design criteria. In the past years, we have extended these methods to automated divertor target shape design, using somewhat simplified edge plasma models and geometries. In this paper, we build on and extend previous work to apply these shape optimization methods for the first time in more realistic, single null edge plasma and divertor geometry, as commonly used in current divertor design studies. In a case study with JET-like parameters, we show that the so-called one-shot method is very effective is solving divertor target design problems. Furthermore, by detailed shape sensitivity analysis we demonstrate that the development of the method already at the present state provides physically plausible trends, allowing to achieve a divertor design with an almost perfectly uniform power load for our particular choice of edge plasma model and design criteria.

Bio-inspired ``jigsaw''-like interlocking sutures: Modeling, optimization, 3D printing and testing

NASA Astrophysics Data System (ADS)

Malik, I. A.; Mirkhalaf, M.; Barthelat, F.

2017-05-01

Structural biological materials such as bone, teeth or mollusk shells draw their remarkable performance from a sophisticated interplay of architectures and weak interfaces. Pushed to the extreme, this concept leads to sutured materials, which contain thin lines with complex geometries. Sutured materials are prominent in nature, and have recently served as bioinspiration for toughened ceramics and glasses. Sutures can generate large deformations, toughness and damping in otherwise all brittle systems and materials. In this study we examine the design and optimization of sutures with a jigsaw puzzle-like geometry, focusing on the non-linear traction behavior generated by the frictional pullout of the jigsaw tabs. We present analytical models which accurately predict the entire pullout response. Pullout strength and energy absorption increase with higher interlocking angles and for higher coefficients of friction, but the associated high stresses in the solid may fracture the tabs. Systematic optimization reveals a counter-intuitive result: the best pullout performance is achieved with interfaces with low coefficient of friction and high interlocking angle. We finally use 3D printing and mechanical testing to verify the accuracy of the models and of the optimization. The models and guidelines we present here can be extended to other types of geometries and sutured materials subjected to other loading/boundary conditions. The nonlinear responses of sutures are particularly attractive to augment the properties and functionalities of inherently brittle materials such as ceramics and glasses.

CFD based draft tube hydraulic design optimization

NASA Astrophysics Data System (ADS)

McNabb, J.; Devals, C.; Kyriacou, S. A.; Murry, N.; Mullins, B. F.

2014-03-01

The draft tube design of a hydraulic turbine, particularly in low to medium head applications, plays an important role in determining the efficiency and power characteristics of the overall machine, since an important proportion of the available energy, being in kinetic form leaving the runner, needs to be recovered by the draft tube into static head. For large units, these efficiency and power characteristics can equate to large sums of money when considering the anticipated selling price of the energy produced over the machine's life-cycle. This same draft tube design is also a key factor in determining the overall civil costs of the powerhouse, primarily in excavation and concreting, which can amount to similar orders of magnitude as the price of the energy produced. Therefore, there is a need to find the optimum compromise between these two conflicting requirements. In this paper, an elaborate approach is described for dealing with this optimization problem. First, the draft tube's detailed geometry is defined as a function of a comprehensive set of design parameters (about 20 of which a subset is allowed to vary during the optimization process) and are then used in a non-uniform rational B-spline based geometric modeller to fully define the wetted surfaces geometry. Since the performance of the draft tube is largely governed by 3D viscous effects, such as boundary layer separation from the walls and swirling flow characteristics, which in turn governs the portion of the available kinetic energy which will be converted into pressure, a full 3D meshing and Navier-Stokes analysis is performed for each design. What makes this even more challenging is the fact that the inlet velocity distribution to the draft tube is governed by the runner at each of the various operating conditions that are of interest for the exploitation of the powerhouse. In order to determine these inlet conditions, a combined steady-state runner and an initial draft tube analysis, using a stage interface between them, must first be performed for each operating condition. Due to the computationally intensive nature of the evaluation process, the efficiency of the optimization algorithm becomes important. Therefore, a state-of-the-art hierarchical-metamodel-assisted evolutionary algorithm is used.

Optimal design of wavy microchannel and comparison of heat transfer characteristics with zigzag and straight geometries

NASA Astrophysics Data System (ADS)

Parlak, Zekeriya

2018-05-01

Design concept of microchannel heat exchangers is going to plan with new flow microchannel configuration to reduce the pressure drop and improve heat transfer performance. The study aims to find optimum microchannel design providing the best performance of flow and heat transfer characterization in a heat sink. Therefore, three different types of microchannels in which water is used, straight, wavy and zigzag have been studied. The optimization operation has been performed to find optimum geometry with ANSYS's Response Surface Optimization Tool. Primarily, CFD analysis has been performed by parameterizing a wavy microchannel geometry. Optimum wavy microchannel design has been obtained by the response surface created for the range of velocity from 0.5 to 5, the range of amplitude from 0.06 to 0.3, the range of microchannel height from 0.1 to 0.2, the range of microchannel width from 0.1 to 0.2 and range of sinusoidal wave length from 0.25 to 2.0. All simulations have been performed in the laminar regime for Reynolds number ranging from 100 to 900. Results showed that the Reynolds number range corresponding to the industrial pressure drop limits is between 100 and 400. Nu values obtained in this range for optimum wavy geometry were found at a rate of 10% higher than those of the zigzag channel and 40% higher than those of the straight channels. In addition, when the pressure values of the straight channel did not exceed 10 kPa, the inlet pressure data calculated for zigzag and wavy channel data almost coincided with each other.

A wave superposition method formulated in digital acoustic space

NASA Astrophysics Data System (ADS)

Hwang, Yong-Sin

In this thesis, a new formulation of the Wave Superposition method is proposed wherein the conventional mesh approach is replaced by a simple 3-D digital work space that easily accommodates shape optimization for minimizing or maximizing radiation efficiency. As sound quality is in demand in almost all product designs and also because of fierce competition between product manufacturers, faster and accurate computational method for shape optimization is always desired. Because the conventional Wave Superposition method relies solely on mesh geometry, it cannot accommodate fast shape changes in the design stage of a consumer product or machinery, where many iterations of shape changes are required. Since the use of a mesh hinders easy shape changes, a new approach for representing geometry is introduced by constructing a uniform lattice in a 3-D digital work space. A voxel (a portmanteau, a new word made from combining the sound and meaning, of the words, volumetric and pixel) is essentially a volume element defined by the uniform lattice, and does not require separate connectivity information as a mesh element does. In the presented method, geometry is represented with voxels that can easily adapt to shape changes, therefore it is more suitable for shape optimization. The new method was validated by computing radiated sound power of structures of simple and complex geometries and complex mode shapes. It was shown that matching volume velocity is a key component to an accurate analysis. A sensitivity study showed that it required at least 6 elements per acoustic wavelength, and a complexity study showed a minimal reduction in computational time.

A Simple, Powerful Method for Optimal Guidance of Spacecraft Formations

NASA Technical Reports Server (NTRS)

Hughes, Steven P.

2006-01-01

One of the most interesting and challenging aspects of formation guidance law design is the coupling of the orbit design and the science return. The analyst's role is more complicated than simply to design the formation geometry and evolution. He or she is also involved in designing a significant portion of the science instrument itself. The effectiveness of the formation as a science instrument is intimately coupled with the relative geometry and evolution of the collection of spacecraft. Therefore, the science return can be maximized by optimizing the orbit design according to a performance metric relevant to the science mission goals. In this work, we present a simple method for optimal formation guidance that is applicable to missions whose performance metric, requirements, and constraints can be cast as functions that are explicitly dependent upon the orbit states and spacecraft relative positions and velocities. We present a general form for the cost and constraint functions, and derive their semi-analytic gradients with respect to the formation initial conditions. The gradients are broken down into two types. The first type are gradients of the mission specific performance metric with respect to formation geometry. The second type are derivatives of the formation geometry with respect to the orbit initial conditions. The fact that these two types of derivatives appear separately allows us to derive and implement a general framework that requires minimal modification to be applied to different missions or mission phases. To illustrate the applicability of the approach, we conclude with applications to two missions: the Magnetospheric Multiscale mission (MMS) , and the Laser Interferometer Space Antenna (LISA).

Digital breast tomosynthesis for detecting multifocal and multicentric breast cancer: influence of acquisition geometry on model observer performance in breast phantom images

NASA Astrophysics Data System (ADS)

Wen, Gezheng; Park, Subok; Markey, Mia K.

2017-03-01

Multifocal and multicentric breast cancer (MFMC), i.e., the presence of two or more tumor foci within the same breast, has an immense clinical impact on treatment planning and survival outcomes. Detecting multiple breast tumors is challenging as MFMC breast cancer is relatively uncommon, and human observers do not know the number or locations of tumors a priori. Digital breast tomosynthesis (DBT), in which an x-ray beam sweeps over a limited angular range across the breast, has the potential to improve the detection of multiple tumors.1, 2 However, prior efforts to optimize DBT image quality only considered unifocal breast cancers (e.g.,3-9), so the recommended geometries may not necessarily yield images that are informative for the task of detecting MFMC. Hence, the goal of this study is to employ a 3D multi-lesion (ml) channelized-Hotelling observer (CHO) to identify optimal DBT acquisition geometries for MFMC. Digital breast phantoms and simulated DBT scanners of different geometries (e.g., wide or narrow arc scans, different number of projections in each scan) were used to generate image data for the simulation study. Multiple 3D synthetic lesions were inserted into different breast regions to simulate MF cases and MC cases. 3D partial least squares (PLS) channels, and 3D Laguerre-Gauss (LG) channels were estimated to capture discriminant information and correlations among signals in locally varying anatomical backgrounds, enabling the model observer to make both image-level and location-specific detection decisions. The 3D ml-CHO with PLS channels outperformed that with LG channels in this study. The simulated MC cases and MC cases were not equally difficult for the ml-CHO to detect across the different simulated DBT geometries considered in this analysis. Also, the results suggest that the optimal design of DBT may vary as the task of clinical interest changes, e.g., a geometry that is better for finding at least one lesion may be worse for counting the number of lesions.

Probing phenylalanine/adenine pi-stacking interactions in protein complexes with explicitly correlated and CCSD(T) computations.

PubMed

Copeland, Kari L; Anderson, Julie A; Farley, Adam R; Cox, James R; Tschumper, Gregory S

2008-11-13

To examine the effects of pi-stacking interactions between aromatic amino acid side chains and adenine bearing ligands in crystalline protein structures, 26 toluene/(N9-methyl)adenine model configurations have been constructed from protein/ligand crystal structures. Full geometry optimizations with the MP2 method cause the 26 crystal structures to collapse to six unique structures. The complete basis set (CBS) limit of the CCSD(T) interaction energies has been determined for all 32 structures by combining explicitly correlated MP2-R12 computations with a correction for higher-order correlation effects from CCSD(T) calculations. The CCSD(T) CBS limit interaction energies of the 26 crystal structures range from -3.19 to -6.77 kcal mol (-1) and average -5.01 kcal mol (-1). The CCSD(T) CBS limit interaction energies of the optimized complexes increase by roughly 1.5 kcal mol (-1) on average to -6.54 kcal mol (-1) (ranging from -5.93 to -7.05 kcal mol (-1)). Corrections for higher-order correlation effects are extremely important for both sets of structures and are responsible for the modest increase in the interaction energy after optimization. The MP2 method overbinds the crystal structures by 2.31 kcal mol (-1) on average compared to 4.50 kcal mol (-1) for the optimized structures.

Pore Geometry Optimization of Titanium (Ti6Al4V) Alloy, for Its Application in the Fabrication of Customized Hip Implants

PubMed Central

Roy, Sandipan; Panda, Debojyoti; Khutia, Niloy; Chowdhury, Amit Roy

2014-01-01

The present study investigates the mechanical response of representative volume elements of porous Ti-6Al-4V alloy, to arrive at a desired range of pore geometries that would optimize the reduction in stiffness necessary for biocompatibility with the stress concentration arising around the pore periphery, under physiological loading conditions with respect to orthopedic hip implants. A comparative study of the two is performed with the aid of a newly defined optimizing parameter called pore efficiency that takes into consideration both the stiffness quantity and the stress localization around pores. To perform a detailed analysis of the response of the porous structure over the entire spectrum of loading conditions that a hip implant is subjected to in vivo, the mechanical responses of 3D finite element models of cubic and rectangular parallelepiped geometries, with porosities varying over a range of 10% to 60%, are simulated under representative compressive, flexural as well as combined loading conditions. The results that are obtained are used to suggest a range of pore diameters that lower the effective stiffness and modulus of the implant to around 60% of the stiffness and modulus of dense solid implants while keeping the stress levels within permissible limits. PMID:25400663

Predicting the optimal geometry of microneedles and their array for dermal vaccination using a computational model.

PubMed

Römgens, Anne M; Bader, Dan L; Bouwstra, Joke A; Oomens, Cees W J

2016-11-01

Microneedle arrays have been developed to deliver a range of biomolecules including vaccines into the skin. These microneedles have been designed with a wide range of geometries and arrangements within an array. However, little is known about the effect of the geometry on the potency of the induced immune response. The aim of this study was to develop a computational model to predict the optimal design of the microneedles and their arrangement within an array. The three-dimensional finite element model described the diffusion and kinetics in the skin following antigen delivery with a microneedle array. The results revealed an optimum distance between microneedles based on the number of activated antigen presenting cells, which was assumed to be related to the induced immune response. This optimum depends on the delivered dose. In addition, the microneedle length affects the number of cells that will be involved in either the epidermis or dermis. By contrast, the radius at the base of the microneedle and release rate only minimally influenced the number of cells that were activated. The model revealed the importance of various geometric parameters to enhance the induced immune response. The model can be developed further to determine the optimal design of an array by adjusting its various parameters to a specific situation.

User's and test case manual for FEMATS

NASA Technical Reports Server (NTRS)

Chatterjee, Arindam; Volakis, John; Nurnberger, Mike; Natzke, John

1995-01-01

The FEMATS program incorporates first-order edge-based finite elements and vector absorbing boundary conditions into the scattered field formulation for computation of the scattering from three-dimensional geometries. The code has been validated extensively for a large class of geometries containing inhomogeneities and satisfying transition conditions. For geometries that are too large for the workstation environment, the FEMATS code has been optimized to run on various supercomputers. Currently, FEMATS has been configured to run on the HP 9000 workstation, vectorized for the Cray Y-MP, and parallelized to run on the Kendall Square Research (KSR) architecture and the Intel Paragon.

Topology optimization applied to the design of cooling channels for plastic injection

NASA Astrophysics Data System (ADS)

Muñoz, D. A.; Arango, J. P.; González, C.; Puerto, E.; Garzón, M.

2018-04-01

In this paper, topology optimization is applied to design cooling channels in a mold of structural steel. The problem was implemented in COMSOL multiphysics, where two physics were coupled, heat transfer and solid mechanics. The optimization objective is to maximize the conduction heat flux in the mold and minimize the deformations when the plastic is injected. In order to find an optimal geometry for this objective, a density-based method was implemented into the nonlinear program (NLP) for which feasible results were found.

Polyhedral geometry of phylogenetic rogue taxa.

PubMed

Cueto, María Angélica; Matsen, Frederick A

2011-06-01

It is well known among phylogeneticists that adding an extra taxon (e.g. species) to a data set can alter the structure of the optimal phylogenetic tree in surprising ways. However, little is known about this "rogue taxon" effect. In this paper we characterize the behavior of balanced minimum evolution (BME) phylogenetics on data sets of this type using tools from polyhedral geometry. First we show that for any distance matrix there exist distances to a "rogue taxon" such that the BME-optimal tree for the data set with the new taxon does not contain any nontrivial splits (bipartitions) of the optimal tree for the original data. Second, we prove a theorem which restricts the topology of BME-optimal trees for data sets of this type, thus showing that a rogue taxon cannot have an arbitrary effect on the optimal tree. Third, we computationally construct polyhedral cones that give complete answers for BME rogue taxon behavior when our original data fits a tree on four, five, and six taxa. We use these cones to derive sufficient conditions for rogue taxon behavior for four taxa, and to understand the frequency of the rogue taxon effect via simulation.

Substrate Oxide Layer Thickness Optimization for a Dual-Width Plasmonic Grating for Surface-Enhanced Raman Spectroscopy (SERS) Biosensor Applications

PubMed Central

Bauman, Stephen J.; Brawley, Zachary T.; Darweesh, Ahmad A.; Herzog, Joseph B.

2017-01-01

This work investigates a new design for a plasmonic SERS biosensor via computational electromagnetic models. It utilizes a dual-width plasmonic grating design, which has two different metallic widths per grating period. These types of plasmonic gratings have shown larger optical enhancement than standard single-width gratings. The new structures have additional increased enhancement when the spacing between the metal decreases to sub-10 nm dimensions. This work integrates an oxide layer to improve the enhancement even further by carefully studying the effects of the substrate oxide thickness on the enhancement and reports ideal substrate parameters. The combined effects of varying the substrate and the grating geometry are studied to fully optimize the device’s enhancement for SERS biosensing and other plasmonic applications. The work reports the ideal widths and substrate thickness for both a standard and a dual-width plasmonic grating SERS biosensor. The ideal geometry, comprising a dual-width grating structure atop an optimal SiO2 layer thickness, improves the enhancement by 800%, as compared to non-optimized structures with a single-width grating and a non-optimal oxide thickness. PMID:28665308

A Missing Puzzle Piece in Murray's Law: the Optimal Angle of Junctions

NASA Astrophysics Data System (ADS)

Wang, Ruo-Qian; Taylor, Katherine; Winter, Amos G.; Global Engineering; Research Lab Team

2014-11-01

Branching flows are common in biological systems, such as the circulatory and respiratory systems of animals. The optimal radii of parent and daughter branches can be explained with Murray's law, which dictates that the sum of metabolic and pumping costs is minimized. Murray's Law can be used to determine the diameter of cascading channels but misses an important parameter: the angles of the branches. Past hydraulic studies have investigated the angle effect, but have not focused on whether this geometry follows Murray's Law; while a simple network optimization is able to show that at low Reynolds numbers a branch with a parent channel connecting to n equally distant channels obeying Murray's Law has a minimum total head loss with a branching angle θ, such that cos θ =n-2/3 , but it's not valid for high Reynolds number flows, which may experience separation and turbulence at the branches. The present study is focused on determining the optimal branch angle that complies with Murray's Law for moderate Reynolds numbers. Computational studies using Open FOAM and experiments using 3D printed branched channels will be presented. These results will be used to quantify the effect of Reynolds number on optimal branch geometry.

Polyhedral Interpolation for Optimal Reaction Control System Jet Selection

NASA Technical Reports Server (NTRS)

Gefert, Leon P.; Wright, Theodore

2014-01-01

An efficient algorithm is described for interpolating optimal values for spacecraft Reaction Control System jet firing duty cycles. The algorithm uses the symmetrical geometry of the optimal solution to reduce the number of calculations and data storage requirements to a level that enables implementation on the small real time flight control systems used in spacecraft. The process minimizes acceleration direction errors, maximizes control authority, and minimizes fuel consumption.

Geometric Effects on the Amplification of First Mode Instability Waves

NASA Technical Reports Server (NTRS)

Kirk, Lindsay C.; Candler, Graham V.

2013-01-01

The effects of geometric changes on the amplification of first mode instability waves in an external supersonic boundary layer were investigated using numerical techniques. Boundary layer stability was analyzed at Mach 6 conditions similar to freestream conditions obtained in quiet ground test facilities so that results obtained in this study may be applied to future test article design to measure first mode instability waves. The DAKOTA optimization software package was used to optimize an axisymmetric geometry to maximize the amplification of the waves at first mode frequencies as computed by the 2D STABL hypersonic boundary layer stability analysis tool. First, geometric parameters such as nose radius, cone half angle, vehicle length, and surface curvature were examined separately to determine the individual effects on the first mode amplification. Finally, all geometric parameters were allowed to vary to produce a shape optimized to maximize the amplification of first mode instability waves while minimizing the amplification of second mode instability waves. Since first mode waves are known to be most unstable in the form of oblique wave, the geometries were optimized using a broad range of wave frequencies as well as a wide range of oblique wave angles to determine the geometry that most amplifies the first mode waves. Since first mode waves are seen most often in flows with low Mach numbers at the edge of the boundary layer, the edge Mach number for each geometry was recorded to determine any relationship between edge Mach number and the stability of first mode waves. Results indicate that an axisymmetric cone with a sharp nose and a slight flare at the aft end under the Mach 6 freestream conditions used here will lower the Mach number at the edge of the boundary layer to less than 4, and the corresponding stability analysis showed maximum first mode N factors of 3.

The role of geometry in 4-vertex origami mechanics

NASA Astrophysics Data System (ADS)

Waitukaitis, Scott; Dieleman, Peter; van Hecke, Martin

Origami offers an interesting design platform metamaterials because it strongly couples mechanics with geometry. Even so, most research carried out so far has been limited to one or two particular patterns. I will discuss the full geometrical space of the most common origami building block, the 4-vertex, and show how exotic geometries can have dramatic effects on the mechanics.

Trak Investigation of Focusing Electrode Geometries for the DARHT Axis-I Diode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kallas, Nicholas Dimitrious

2017-05-15

An investigation was carried out on the effects of different cathode shroud geometries of the DARHT Axis-1 diode using the Trak ray tracing software. Pierce angles of 20, 30, 45, 60, and 67.5 degrees were investigated. For each geometry the current density with respect to radial position will be presented as it evolves in the longitudinal direction. In addition the emittances for each geometry are compared and this information is used to determine the optimal geometry from the selected angles. These results are compared to the baseline geometry currently employed at DARHT of a simple 2.5mm recessed velvet cathode. Ofmore » the selected angles it was found that 45 degrees produced the lowest normalized emittance value, whereas 60 degrees produced the most uniform current density profile at 1cm away from the emission surface. For the purpose of this investigation the effects of the bucking coil and solenoid around the hollow anode of the DARHT Axis I injector are neglected.« less

Multidisciplinary design optimization for sonic boom mitigation

NASA Astrophysics Data System (ADS)

Ozcer, Isik A.

Automated, parallelized, time-efficient surface definition and grid generation and flow simulation methods are developed for sharp and accurate sonic boom signal computation in three dimensions in the near and mid-field of an aircraft using Euler/Full-Potential unstructured/structured computational fluid dynamics. The full-potential mid-field sonic boom prediction code is an accurate and efficient solver featuring automated grid generation, grid adaptation and shock fitting, and parallel processing. This program quickly marches the solution using a single nonlinear equation for large distances that cannot be covered with Euler solvers due to large memory and long computational time requirements. The solver takes into account variations in temperature and pressure with altitude. The far-field signal prediction is handled using the classical linear Thomas Waveform Parameter Method where the switching altitude from the nonlinear to linear prediction is determined by convergence of the ground signal pressure impulse value. This altitude is determined as r/L ≈ 10 from the source for a simple lifting wing, and r/L ≈ 40 for a real complex aircraft. Unstructured grid adaptation and shock fitting methodology developed for the near-field analysis employs an Hessian based anisotropic grid adaptation based on error equidistribution. A special field scalar is formulated to be used in the computation of the Hessian based error metric which enhances significantly the adaptation scheme for shocks. The entire cross-flow of a complex aircraft is resolved with high fidelity using only 500,000 grid nodes after only about 10 solution/adaptation cycles. Shock fitting is accomplished using Roe's Flux-Difference Splitting scheme which is an approximate Riemann type solver and by proper alignment of the cell faces with respect to shock surfaces. Simple to complex real aircraft geometries are handled with no user-interference required making the simulation methods suitable tools for product design. The simulation tools are used to optimize three geometries for sonic boom mitigation. The first is a simple axisymmetric shape to be used as a generic nose component, the second is a delta wing with lift, and the third is a real aircraft with nose and wing optimization. The objectives are to minimize the pressure impulse or the peak pressure in the sonic boom signal, while keeping the drag penalty under feasible limits. The design parameters for the meridian profile of the nose shape are the lengths and the half-cone angles of the linear segments that make up the profile. The design parameters for the lifting wing are the dihedral angle, angle of attack, non-linear span-wise twist and camber distribution. The test-bed aircraft is the modified F-5E aircraft built by Northrop Grumman, designated the Shaped Sonic Boom Demonstrator. This aircraft is fitted with an optimized axisymmetric nose, and the wings are optimized to demonstrate optimization for sonic boom mitigation for a real aircraft. The final results predict 42% reduction in bow shock strength, 17% reduction in peak Deltap, 22% reduction in pressure impulse, 10% reduction in foot print size, 24% reduction in inviscid drag, and no loss in lift for the optimized aircraft. Optimization is carried out using response surface methodology, and the design matrices are determined using standard DoE techniques for quadratic response modeling.

Shield Optimization in Simple Geometry for the Gateway Concept

NASA Technical Reports Server (NTRS)

Tripathi, R. K.; Simonsen, L. C.; Nealy, J. E.; Troutman, P. A.; Wilson, J. W.

2002-01-01

The great cost of added radiation shielding is a potential limiting factor in many deep space missions. For this enabling technology, we are developing tools for optimized shield design over multi-segmented missions involving multiple work and living areas in the transport and duty phase of various space missions. The total shield mass over all pieces of equipment and habitats is optimized subject to career dose and dose rate constraints. Preliminary studies of deep space missions indicate that for long duration space missions, improved shield materials will be required. The details of this new method and its impact on space missions and other technologies will be discussed. This study will provide a vital tool for evaluating Gateway designs in their usage context. Providing protection against the hazards of space radiation is one of the challenges to the Gateway infrastructure designs. We will use the mission optimization software to scope the impact of Gateway operations on human exposures and the effectiveness of alternate shielding materials on Gateway infrastructure designs. This study will provide a guide to the effectiveness of multifunctional materials in preparation to more detailed geometry studies in progress.

Shellwise Mackay transformation in iron nanoclusters.

PubMed

Rollmann, Georg; Gruner, Markus E; Hucht, Alfred; Meyer, Ralf; Entel, Peter; Tiago, Murilo L; Chelikowsky, James R

2007-08-24

Structure and magnetism of iron clusters with up to 641 atoms have been investigated by means of density functional theory calculations including full geometric optimizations. Body-centered cubic (bcc) isomers are found to be lowest in energy when the clusters contain more than about 100 atoms. In addition, another stable conformation has been identified for magic-number clusters, which lies well within the range of thermal energies as compared to the bcc isomers. Its structure is characterized by a close-packed particle core and an icosahedral surface, while intermediate shells are partially transformed along the Mackay path between icosahedral and cuboctahedral geometry. The gradual transformation results in a favorable bcc environment for the subsurface atoms. For Fe55, the shellwise Mackay-transformed morphology is a promising candidate for the ground state.

Relaxation dynamics of C60

NASA Astrophysics Data System (ADS)

Walsh, Tiffany R.; Wales, David J.

1998-10-01

The relaxation dynamics of C60 from high-energy isomers to Buckminsterfullerene is examined using a master equation approach. An exhaustive catalog of the C60 fullerene isomers containing only five- and six-membered rings is combined with knowledge of the Stone-Wales rearrangements that connect all such isomers. Full geometry optimizations have been performed for all the minima and the transition states which connect them up to six Stone-Wales steps away from the global minimum. A density-functional tight-binding potential was employed to provide a quantum mechanical description of the bonding. The resulting picture of the potential energy landscape reveals a "weeping willow" structure which offers a clear explanation for the relatively long relaxation times observed experimentally. We also predict the most important transient local minima on the annealing pathway.

Antenna array geometry optimization for a passive coherent localisation system

NASA Astrophysics Data System (ADS)

Knott, Peter; Kuschel, Heiner; O'Hagan, Daniel

2012-11-01

Passive Coherent Localisation (PCL), also known as Passive Radar, making use of RF sources of opportunity such as Radio or TV Broadcasting Stations, Cellular Phone Network Base Stations, etc. is an advancing technology for covert operation because no active radar transmitter is required. It is also an attractive addition to existing active radar stations because it has the potential to discover low-flying and low-observable targets. The CORA (Covert Radar) experimental passive radar system currently developed at Fraunhofer-FHR features a multi-channel digital radar receiver and a circular antenna array with separate elements for the VHF- and the UHF-range and is used to exploit alternatively Digital Audio (DAB) or Video Broadcasting (DVB-T) signals. For an extension of the system, a wideband antenna array is being designed for which a new discone antenna element has been developed covering the full DVB-T frequency range. The present paper describes the outline of the system and the numerical modelling and optimisation methods applied to solve the complex task of antenna array design: Electromagnetic full wave analysis is required for the parametric design of the antenna elements while combinatorial optimization methods are applied to find the best array positions and excitation coefficients for a regular omni-directional antenna performance. The different steps are combined in an iterative loop until the optimum array layout is found. Simulation and experimental results for the current system will be shown.

Finite-element analysis of vibrational modes in piezoelectric ceramic disks.

PubMed

Kunkel, H A; Locke, S; Pikeroen, B

1990-01-01

The natural vibrational modes of axially symmetric piezoelectric ceramic disks have been calculated by the finite-element method. The disks are of the type used as active elements in compressional wave ultrasonic transducers, and are electrically polarized in thickness with full electrodes on the disk's major faces. To optimize disk geometry for ultrasonic transducer application, the dependence of the vibrational modes on the disk diameter-to-thickness ratio for ratios from 0.2 (a tall cylinder) to 10.0 (a thin disk) has been studied. Series and parallel resonance frequencies for each of the modes are determined through an eigenfrequency analysis, and effective electromechanical coupling coefficients are calculated. The modal displacement fields in the disk are calculated to determine the physical nature of each mode. An analysis of the complete spectrum of piezoelectrically active modes as a function of diameter-thickness ratio is presented for the ceramic PZT-5H, including and identification of radial, edge, length expander, thickness shear, and thickness extensional vibrations. From this analysis, optimal diameter-to-thickness ratios for good transducer performance are discussed.

Optimum Design of a Ceramic Tensile Creep Specimen Using a Finite Element Method

PubMed Central

Wang, Z.; Chiang, C. K.; Chuang, T.-J.

1997-01-01

An optimization procedure for designing a ceramic tensile creep specimen to minimize stress concentration is carried out using a finite element method. The effect of pin loading and the specimen geometry are considered in the stress distribution calculations. A growing contact zone between the pin and the specimen has been incorporated into the problem solution scheme as the load is increased to its full value. The optimization procedures are performed for the specimen, and all design variables including pinhole location and pinhole diameter, head width, neck radius, and gauge length are determined based on a set of constraints imposed on the problem. In addition, for the purpose of assessing the possibility of delayed failure outside the gage section, power-law creep in the tensile specimen is considered in the analysis. Using a particular grade of advanced ceramics as an example, it is found that if the specimen is not designed properly, significant creep deformation and stress redistribution may occur in the head of the specimen resulting in undesirable (delayed) head failure of the specimen during the creep test. PMID:27805126

On the aero-elastic design of the DTU 10MW wind turbine blade for the LIFES50+ wind tunnel scale model

NASA Astrophysics Data System (ADS)

Bayati, I.; Belloli, M.; Bernini, L.; Mikkelsen, R.; Zasso, A.

2016-09-01

This paper illustrates the aero-elastic optimal design, the realization and the verification of the wind tunnel scale model blades for the DTU 10 MW wind turbine model, within LIFES50+ project. The aerodynamic design was focused on the minimization of the difference, in terms of thrust coefficient, with respect to the full scale reference. From the Selig low Reynolds database airfoils, the SD7032 was chosen for this purpose and a proper constant section wing was tested at DTU red wind tunnel, providing force and distributed pressure coefficients for the design, in the Reynolds range 30-250 E3 and for different angles of attack. The aero-elastic design algorithm was set to define the optimal spanwise thickness over chord ratio (t/c), the chord length and the twist to match the first flapwise scaled natural frequency. An aluminium mould for the carbon fibre was CNC manufactured based on B-Splines CAD definition of the external geometry. Then the wind tunnel tests at Politecnico di Milano confirmed successful design and manufacturing approaches.

Novel silicon-carbon fullerene-like nanostructures: an Ab initio study on the stability of Si54C6 and Si60C6 clusters.

PubMed

Srinivasan, Aravind; Ray, Asok K

2006-01-01

Silicon fullerene like nanostructures with six carbon atoms on the surface of Si60 cages by substitution, as well as inside the cage at various symmetry orientations have been studied within the generalized gradient approximation to density functional theory. Full geometry optimizations have been performed without any symmetry constraints using the Gaussian 03 suite of programs and the LANL2DZ basis set. Thus, for the silicon atom, the Hay-Wadt pseudopotential with the associated basis set are used for the core electrons and the valence electrons, respectively. For the carbon atom, the Dunning/Huzinaga double zeta basis set is employed. Electronic and geometric properties of the nanostructures are presented and discussed in detail. It was found that optimized silicon-carbon fullerene like nanostructures have increased stability compared to bare Si60 cage and the stability depends on the orientation of carbon atoms, as well as on the nature of bonding between silicon and carbon atoms and also on the carbon-carbon bonding.

POEMMA (Probe Of Extreme Multi-Messenger Astrophysics) Science and Design

NASA Astrophysics Data System (ADS)

Olinto, Angela V.; Perkins, Jeremy S.; POEMMA Collaboration

2018-01-01

In this poster we describe the preliminary design of POEMMA (Probe Of Extreme Multi-Messenger Astrophysics). The two satellites flying in formation consists of an innovative Schmidt telescope design optimized for low energy threshold and large geometry factor for observations. The 4 meter mirror was designed to fit in a dual manifest launch vehicle. A novel corrector lens and fast optics are design to optimized the full field of view to 45 degrees. The large focal surface will be populated by two systems: a multi-anode PMT (MAPMT) array for fluorescence detection and a Silicon PM (SiPM) array for Cherenkov detection around the limb of the Earth. At an altitude of 525 km, the LEO orbit will have a 28.5o inclination the mission can be launched from KSC and have a mission life of 3 years with a 5 year goal. The mission will improve by orders of magnitude the observations of ultra-high energy cosmic rays above tens of EeV and search for neutrinos above tens of PeVs.

Real-Time Mapping Using Stereoscopic Vision Optimization

DTIC Science & Technology

2005-03-01

pinhole geometry . . . . . . . . . . . . . . 17 2.8. Artificially textured scenes . . . . . . . . . . . . . . . . . . . . 23 3.1. Bilbo the robot...geometry. 2.2.1 The Fundamental Matrix. The fundamental matrix (F) describes the relationship between a pair of 2D pictures of a 3D scene . This is...eight CCD cameras to compute a mesh model of the environment from a large number of overlapped 3D images. In [1,17], a range scanner is combined with a

Effect of Processing Parameters on Reliability of VARTM/SCRIMP Composite Panels - Phase 1

DTIC Science & Technology

2007-07-01

used in this program (Hess and Beach, 2000). The structural risks associated with new FRP composite ship structures can be mitigated by...reliability calibration of new designs. This program focuses on addressing the first and second tasks outlined above. 1.2. Phase I - Objectives The...Accomplishments: Tension Testing An optimized geometry for tension coupon testing was developed for marine grade composites. The new geometry reduces

A Preliminary Formation Flying Orbit Dynamics Analysis for Leonardo-BRDF

NASA Technical Reports Server (NTRS)

Hughes, Steven P.; Mailhe, Laurie M.

2001-01-01

Leonardo-BRDF is a new NASA mission concept proposed to allow the investigation of radiative transfer and its effect on the Earth's climate and atmospheric phenomenon. Enabled by the recent developments in small-satellite and formation flying technology, the mission is envisioned to be composed of an array of spacecraft in carefully designed orbits. The different perspectives provided by a distributed array of spacecraft offer a unique advantage to study the Earth's albedo. This paper presents the flight dynamics analysis performed in the context of the Leonardo-BRDF science requirements. First, the albedo integral is investigated and the effect of viewing geometry on science return is studied. The method used in this paper, based on Gauss quadrature, provides the optimal formation geometry to ensure that the value of the integral is accurately approximated. An orbit design approach is presented to achieve specific relative orbit geometries while simultaneously satisfying orbit dynamics constraints to reduce formation-keeping fuel expenditure. The relative geometry afforded by the design is discussed in terms of mission requirements. An optimal Lambert initialization scheme is presented with the required DeltaV to distribute all spacecraft from a common parking orbit into their appropriate orbits in the formation. Finally, formation-keeping strategies are developed and the associated DeltaV's are calculated to maintain the formation in the presence of perturbations.

Managing search complexity in linguistic geometry.

PubMed

Stilman, B

1997-01-01

This paper is a new step in the development of linguistic geometry. This formal theory is intended to discover and generalize the inner properties of human expert heuristics, which have been successful in a certain class of complex control systems, and apply them to different systems. In this paper, we investigate heuristics extracted in the form of hierarchical networks of planning paths of autonomous agents. Employing linguistic geometry tools the dynamic hierarchy of networks is represented as a hierarchy of formal attribute languages. The main ideas of this methodology are shown in the paper on two pilot examples of the solution of complex optimization problems. The first example is a problem of strategic planning for the air combat, in which concurrent actions of four vehicles are simulated as serial interleaving moves. The second example is a problem of strategic planning for the space comb of eight autonomous vehicles (with interleaving moves) that requires generation of the search tree of the depth 25 with the branching factor 30. This is beyond the capabilities of modern and conceivable future computers (employing conventional approaches). In both examples the linguistic geometry tools showed deep and highly selective searches in comparison with conventional search algorithms. For the first example a sketch of the proof of optimality of the solution is considered.

A Preliminary Formation Flying Orbit Dynamics Analysis for Leonardo-BRDF

NASA Technical Reports Server (NTRS)

Hughes, Steven P.; Mailhe, Laurie M.

2001-01-01

Leonardo-BRDF is a NASA mission concept proposed to allow the investigation of radiative transfer and its effect on the Earth's climate and atmospheric phenomenon. Enabled by the recent developments in small-satellite and formation flying technology, the mission is envisioned to be composed of an array of spacecraft in carefully designed orbits. The different perspectives provided by a distributed array of spacecraft offer a unique advantage to study the Earth's albedo. This paper presents the orbit dynamics analysis performed in the context of the Leonardo-BRDF science requirements. First, the albedo integral is investigated and the effect of viewing geometry on science return is studied. The method used in this paper, based on Gauss quadrature, provides the optimal formation geometry to ensure that the value of the integral is accurately approximated. An orbit design approach is presented to achieve specific relative orbit geometries while simultaneously satisfying orbit dynamics constraints to reduce formation-keeping fuel expenditure. The relative geometry afforded by the design is discussed in terms of mission requirements. An optimal two-burn initialization scheme is presented with the required delta-V to distribute all spacecraft from a common parking orbit into their appropriate orbits in the formation. Finally, formation-keeping strategies are developed and the associated delta-V's are calculated to maintain the formation in the presence of perturbations.

Flight Dynamics Analysis for Leonardo-BRDF

NASA Technical Reports Server (NTRS)

Hughes, Steven P.; Mailhe, Laurie; Bauer, Frank H. (Technical Monitor)

2000-01-01

Leonardo-BRDF (Bidirectional Reflectance Distribution Function) is a new NASA mission concept proposed to allow the investigation of radiative transfer and its effect on the Earth's climate and atmospheric phenomenon. Enabled by the recent developments in small-satellite and formation flying technology, the mission is envisioned to be composed of an array of spacecraft in carefully designed orbits. The different perspectives provided by a distributed array of spacecraft offer a unique advantage to study the Earth's albedo. This paper presents the flight dynamics analysis performed in the context of the Leonardo-BRDF science requirements. First, the albedo integral is investigated and the effect of viewing geometry on science return is studied. The method used in this paper, based on Gauss quadrature, provides the optimal formation geometry to ensure that the value of the integral is accurately approximated. An orbit design approach is presented to achieve specific relative orbit geometries while simultaneously satisfying orbit dynamics constraints to reduce formation-keeping fuel expenditure. The relative geometry afforded by the design is discussed in terms of mission requirements. An optimal Lambert initialization scheme is presented with the required Delta-V to distribute all spacecraft from a common parking orbit into their appropriate orbits in the formation. Finally, formation-keeping strategies are developed and the associated Delta-V's are calculated to maintain the formation in the presence of perturbations.

Framework to trade optimality for local processing in large-scale wavefront reconstruction problems.

PubMed

Haber, Aleksandar; Verhaegen, Michel

2016-11-15

We show that the minimum variance wavefront estimation problems permit localized approximate solutions, in the sense that the wavefront value at a point (excluding unobservable modes, such as the piston mode) can be approximated by a linear combination of the wavefront slope measurements in the point's neighborhood. This enables us to efficiently compute a wavefront estimate by performing a single sparse matrix-vector multiplication. Moreover, our results open the possibility for the development of wavefront estimators that can be easily implemented in a decentralized/distributed manner, and in which the estimate optimality can be easily traded for computational efficiency. We numerically validate our approach on Hudgin wavefront sensor geometries, and the results can be easily generalized to Fried geometries.

On the Use of Parmetric-CAD Systems and Cartesian Methods for Aerodynamic Design

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.; Pulliam, Thomas H.

2004-01-01

Automated, high-fidelity tools for aerodynamic design face critical issues in attempting to optimize real-life geometry arid in permitting radical design changes. Success in these areas promises not only significantly shorter design- cycle times, but also superior and unconventional designs. To address these issues, we investigate the use of a parmetric-CAD system in conjunction with an embedded-boundary Cartesian method. Our goal is to combine the modeling capabilities of feature-based CAD with the robustness and flexibility of component-based Cartesian volume-mesh generation for complex geometry problems. We present the development of an automated optimization frame-work with a focus on the deployment of such a CAD-based design approach in a heterogeneous parallel computing environment.

Reactive Collision Avoidance Algorithm

NASA Technical Reports Server (NTRS)

Scharf, Daniel; Acikmese, Behcet; Ploen, Scott; Hadaegh, Fred

2010-01-01

The reactive collision avoidance (RCA) algorithm allows a spacecraft to find a fuel-optimal trajectory for avoiding an arbitrary number of colliding spacecraft in real time while accounting for acceleration limits. In addition to spacecraft, the technology can be used for vehicles that can accelerate in any direction, such as helicopters and submersibles. In contrast to existing, passive algorithms that simultaneously design trajectories for a cluster of vehicles working to achieve a common goal, RCA is implemented onboard spacecraft only when an imminent collision is detected, and then plans a collision avoidance maneuver for only that host vehicle, thus preventing a collision in an off-nominal situation for which passive algorithms cannot. An example scenario for such a situation might be when a spacecraft in the cluster is approaching another one, but enters safe mode and begins to drift. Functionally, the RCA detects colliding spacecraft, plans an evasion trajectory by solving the Evasion Trajectory Problem (ETP), and then recovers after the collision is avoided. A direct optimization approach was used to develop the algorithm so it can run in real time. In this innovation, a parameterized class of avoidance trajectories is specified, and then the optimal trajectory is found by searching over the parameters. The class of trajectories is selected as bang-off-bang as motivated by optimal control theory. That is, an avoiding spacecraft first applies full acceleration in a constant direction, then coasts, and finally applies full acceleration to stop. The parameter optimization problem can be solved offline and stored as a look-up table of values. Using a look-up table allows the algorithm to run in real time. Given a colliding spacecraft, the properties of the collision geometry serve as indices of the look-up table that gives the optimal trajectory. For multiple colliding spacecraft, the set of trajectories that avoid all spacecraft is rapidly searched on-line. The optimal avoidance trajectory is implemented as a receding-horizon model predictive control law. Therefore, at each time step, the optimal avoidance trajectory is found and the first time step of its acceleration is applied. At the next time step of the control computer, the problem is re-solved and the new first time step is again applied. This continual updating allows the RCA algorithm to adapt to a colliding spacecraft that is making erratic course changes.

Optimization of the Energy Window for PETbox4, a Preclinical PET Tomograph With a Small Inner Diameter

NASA Astrophysics Data System (ADS)

Gu, Z.; Bao, Q.; Taschereau, R.; Wang, H.; Bai, B.; Chatziioannou, A. F.

2014-06-01

Small animal positron emission tomography (PET) systems are often designed by employing close geometry configurations. Due to the different characteristics caused by geometrical factors, these tomographs require data acquisition protocols that differ from those optimized for conventional large diameter ring systems. In this work we optimized the energy window for data acquisitions with PETbox4, a 50 mm detector separation (box-like geometry) pre-clinical PET scanner, using the Geant4 Application for Tomographic Emission (GATE). The fractions of different types of events were estimated using a voxelized phantom including a mouse as well as its supporting chamber, mimicking a realistic mouse imaging environment. Separate code was developed to extract additional information about the gamma interactions for more accurate event type classification. Three types of detector backscatter events were identified in addition to the trues, phantom scatters and randoms. The energy window was optimized based on the noise equivalent count rate (NECR) and scatter fraction (SF) with lower-level discriminators (LLD) corresponding to energies from 150 keV to 450 keV. The results were validated based on the calculated image uniformity, spillover ratio (SOR) and recovery coefficient (RC) from physical measurements using the National Electrical Manufacturers Association (NEMA) NU-4 image quality phantom. These results indicate that when PETbox4 is operated with a more narrow energy window (350-650 keV), detector backscatter rejection is unnecessary. For the NEMA NU-4 image quality phantom, the SOR for the water chamber decreases by about 45% from 15.1% to 8.3%, and the SOR for the air chamber decreases by 31% from 12.0% to 8.3% at the LLDs of 150 and 350 keV, without obvious change in uniformity, further supporting the simulation based optimization. The optimization described in this work is not limited to PETbox4, but also applicable or helpful to other small inner diameter geometry scanners.

Extreme sensitivity in Thermoacoustics

NASA Astrophysics Data System (ADS)

Juniper, Matthew

2017-11-01

In rocket engines and gas turbines, fluctuations in the heat release rate can lock in to acoustic oscillations and grow catastrophically. Nine decades of engine development have shown that these oscillations are difficult to predict but can usually be eliminated with small ad hoc design changes. The difficulty in prediction arises because the oscillations' growth rate is exceedingly sensitive to parameters that cannot always be measured or simulated reliably, which introduces severe systematic error into thermoacoustic models of engines. Passive control strategies then have to be devised through full scale engine tests, which can be ruinously expensive. For the Apollo F1 engine, for example, 2000 full-scale tests were required. Even today, thermoacoustic oscillations often re-appear unexpectedly at full engine test stage. Although the physics is well known, a novel approach to design is required. In this presentation, the parameters of a thermoacoustic model are inferred from many thousand automated experiments using inverse uncertainty quantification. The adjoint of this model is used to obtain cheaply the gradients of every unstable mode with respect to the model parameters. This gradient information is then used in an optimization algorithm to stabilize every thermoacoustic mode by subtly changing the geometry of the model.

User's manual for MacPASCO

NASA Technical Reports Server (NTRS)

Lucas, S. H.; Davis, R. C.

1992-01-01

A user's manual is presented for MacPASCO, which is an interactive, graphic, preprocessor for panel design. MacPASCO creates input for PASCO, an existing computer code for structural analysis and sizing of longitudinally stiffened composite panels. MacPASCO provides a graphical user interface which simplifies the specification of panel geometry and reduces user input errors. The user draws the initial structural geometry and reduces user input errors. The user draws the initial structural geometry on the computer screen, then uses a combination of graphic and text inputs to: refine the structural geometry; specify information required for analysis such as panel load and boundary conditions; and define design variables and constraints for minimum mass optimization. Only the use of MacPASCO is described, since the use of PASCO has been documented elsewhere.

An automated method for modeling proteins on known templates using distance geometry.

PubMed

Srinivasan, S; March, C J; Sudarsanam, S

1993-02-01

We present an automated method incorporated into a software package, FOLDER, to fold a protein sequence on a given three-dimensional (3D) template. Starting with the sequence alignment of a family of homologous proteins, tertiary structures are modeled using the known 3D structure of one member of the family as a template. Homologous interatomic distances from the template are used as constraints. For nonhomologous regions in the model protein, the lower and the upper bounds for the interatomic distances are imposed by steric constraints and the globular dimensions of the template, respectively. Distance geometry is used to embed an ensemble of structures consistent with these distance bounds. Structures are selected from this ensemble based on minimal distance error criteria, after a penalty function optimization step. These structures are then refined using energy optimization methods. The method is tested by simulating the alpha-chain of horse hemoglobin using the alpha-chain of human hemoglobin as the template and by comparing the generated models with the crystal structure of the alpha-chain of horse hemoglobin. We also test the packing efficiency of this method by reconstructing the atomic positions of the interior side chains beyond C beta atoms of a protein domain from a known 3D structure. In both test cases, models retain the template constraints and any additionally imposed constraints while the packing of the interior residues is optimized with no short contacts or bond deformations. To demonstrate the use of this method in simulating structures of proteins with nonhomologous disulfides, we construct a model of murine interleukin (IL)-4 using the NMR structure of human IL-4 as the template. The resulting geometry of the nonhomologous disulfide in the model structure for murine IL-4 is consistent with standard disulfide geometry.

Computational replication of the patient-specific stenting procedure for coronary artery bifurcations: From OCT and CT imaging to structural and hemodynamics analyses.

PubMed

Chiastra, Claudio; Wu, Wei; Dickerhoff, Benjamin; Aleiou, Ali; Dubini, Gabriele; Otake, Hiromasa; Migliavacca, Francesco; LaDisa, John F

2016-07-26

The optimal stenting technique for coronary artery bifurcations is still debated. With additional advances computational simulations can soon be used to compare stent designs or strategies based on verified structural and hemodynamics results in order to identify the optimal solution for each individual's anatomy. In this study, patient-specific simulations of stent deployment were performed for 2 cases to replicate the complete procedure conducted by interventional cardiologists. Subsequent computational fluid dynamics (CFD) analyses were conducted to quantify hemodynamic quantities linked to restenosis. Patient-specific pre-operative models of coronary bifurcations were reconstructed from CT angiography and optical coherence tomography (OCT). Plaque location and composition were estimated from OCT and assigned to models, and structural simulations were performed in Abaqus. Artery geometries after virtual stent expansion of Xience Prime or Nobori stents created in SolidWorks were compared to post-operative geometry from OCT and CT before being extracted and used for CFD simulations in SimVascular. Inflow boundary conditions based on body surface area, and downstream vascular resistances and capacitances were applied at branches to mimic physiology. Artery geometries obtained after virtual expansion were in good agreement with those reconstructed from patient images. Quantitative comparison of the distance between reconstructed and post-stent geometries revealed a maximum difference in area of 20.4%. Adverse indices of wall shear stress were more pronounced for thicker Nobori stents in both patients. These findings verify structural analyses of stent expansion, introduce a workflow to combine software packages for solid and fluid mechanics analysis, and underscore important stent design features from prior idealized studies. The proposed approach may ultimately be useful in determining an optimal choice of stent and position for each patient. Copyright © 2015 Elsevier Ltd. All rights reserved.

Optical frequency selective surface design using a GPU accelerated finite element boundary integral method

NASA Astrophysics Data System (ADS)

Ashbach, Jason A.

Periodic metallodielectric frequency selective surface (FSS) designs have historically seen widespread use in the microwave and radio frequency spectra. By scaling the dimensions of an FSS unit cell for use in a nano-fabrication process, these concepts have recently been adapted for use in optical applications as well. While early optical designs have been limited to wellunderstood geometries or optimized pixelated screens, nano-fabrication, lithographic and interconnect technology has progressed to a point where it is possible to fabricate metallic screens of arbitrary geometries featuring curvilinear or even three-dimensional characteristics that are only tens of nanometers wide. In order to design an FSS featuring such characteristics, it is important to have a robust numerical solver that features triangular elements in purely two-dimensional geometries and prismatic or tetrahedral elements in three-dimensional geometries. In this dissertation, a periodic finite element method code has been developed which features prismatic elements whose top and bottom boundaries are truncated by numerical integration of the boundary integral as opposed to an approximate representation found in a perfectly matched layer. However, since no exact solution exists for the calculation of triangular elements in a boundary integral, this process can be time consuming. To address this, these calculations were optimized for parallelization such that they may be done on a graphics processor, which provides a large increase in computational speed. Additionally, a simple geometrical representation using a Bezier surface is presented which provides generality with few variables. With a fast numerical solver coupled with a lowvariable geometric representation, a heuristic optimization algorithm has been used to develop several optical designs such as an absorber, a circular polarization filter, a transparent conductive surface and an enhanced, optical modulator.

Increase of Gas-Turbine Plant Efficiency by Optimizing Operation of Compressors

NASA Astrophysics Data System (ADS)

Matveev, V.; Goriachkin, E.; Volkov, A.

2018-01-01

The article presents optimization method for improving of the working process of axial compressors of gas turbine engines. Developed method allows to perform search for the best geometry of compressor blades automatically by using optimization software IOSO and CFD software NUMECA Fine/Turbo. The calculation of the compressor parameters was performed for work and stall point of its performance map on each optimization step. Study was carried out for seven-stage high-pressure compressor and three-stage low-pressure compressors. As a result of optimization, improvement of efficiency was achieved for all investigated compressors.

Transonic flow analysis for rotors. Part 1: Three-dimensional quasi-steady, full-potential calculation

NASA Technical Reports Server (NTRS)

Chang, I. C.

1984-01-01

A new computer program is presented for calculating the quasi-steady transonic flow past a helicopter rotor blade in hover as well as in forward flight. The program is based on the full potential equations in a blade attached frame of reference and is capable of treating a very general class of rotor blade geometries. Computed results show good agreement with available experimental data for both straight and swept tip blade geometries.

Close packing of rods on spherical surfaces

NASA Astrophysics Data System (ADS)

Smallenburg, Frank; Löwen, Hartmut

2016-04-01

We study the optimal packing of short, hard spherocylinders confined to lie tangential to a spherical surface, using simulated annealing and molecular dynamics simulations. For clusters of up to twelve particles, we map out the changes in the geometry of the closest-packed configuration as a function of the aspect ratio L/D, where L is the cylinder length and D the diameter of the rods. We find a rich variety of cluster structures. For larger clusters, we find that the best-packed configurations up to around 100 particles are highly dependent on the exact number of particles and aspect ratio. For even larger clusters, we find largely disordered clusters for very short rods (L/D = 0.25), while slightly longer rods (L/D = 0.5 or 1) prefer a global baseball-like geometry of smectic-like domains, similar to the behavior of large-scale nematic shells. Intriguingly, we observe that when compared to their optimal flat-plane packing, short rods adapt to the spherical geometry more efficiently than both spheres and longer rods. Our results provide predictions for experimentally realizable systems of colloidal rods trapped at the interface of emulsion droplets.

Singular value decomposition metrics show limitations of detector design in diffuse fluorescence tomography

PubMed Central

Leblond, Frederic; Tichauer, Kenneth M.; Pogue, Brian W.

2010-01-01

The spatial resolution and recovered contrast of images reconstructed from diffuse fluorescence tomography data are limited by the high scattering properties of light propagation in biological tissue. As a result, the image reconstruction process can be exceedingly vulnerable to inaccurate prior knowledge of tissue optical properties and stochastic noise. In light of these limitations, the optimal source-detector geometry for a fluorescence tomography system is non-trivial, requiring analytical methods to guide design. Analysis of the singular value decomposition of the matrix to be inverted for image reconstruction is one potential approach, providing key quantitative metrics, such as singular image mode spatial resolution and singular data mode frequency as a function of singular mode. In the present study, these metrics are used to analyze the effects of different sources of noise and model errors as related to image quality in the form of spatial resolution and contrast recovery. The image quality is demonstrated to be inherently noise-limited even when detection geometries were increased in complexity to allow maximal tissue sampling, suggesting that detection noise characteristics outweigh detection geometry for achieving optimal reconstructions. PMID:21258566

The new 3-(tert-butyl)-1-(2-nitrophenyl)-1H-pyrazol-5-amine: Experimental and computational studies

NASA Astrophysics Data System (ADS)

Cuenú, Fernando; Muñoz-Patiño, Natalia; Torres, John Eduard; Abonia, Rodrigo; Toscano, Rubén A.; Cobo, J.

2017-11-01

The molecular and supramolecular structure of the title compound, 3-(tertbutyl)-1-(2-nitrophenyl)-1H-pyrazol-5-amine (2NPz) from the single crystal X-ray diffraction (SC-XRD) and spectroscopic data analysis is reported. The computational analysis of the structure, geometry optimization, vibrational frequencies, nuclear magnetic resonance and UV-Vis is also described and compared with experimental data. Satisfactory theoretical aspects were made for the molecule using density functional theory (DFT), with B3LYP and B3PW91 functionals, and Hartree-Fock (HF), with 6-311++G(d,p) basis set, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA 4 software, vibrational frequencies were assigned in terms of the potential energy distribution while, with the GaussSum software, the percentage contribution of the frontier orbitals at each transition of the electronic absorption spectrum was established. The obtained results indicated that optimized geometry could well reflect the molecular structural parameters from SC-XRD. Theoretical data obtained for the vibrational analysis and NMR spectra are consistent with experimental data.

Sound System Engineering & Optimization: The effects of multiple arrivals on the intelligibility of reinforced speech

NASA Astrophysics Data System (ADS)

Ryan, Timothy James

The effects of multiple arrivals on the intelligibility of speech produced by live-sound reinforcement systems are examined. The intent is to determine if correlations exist between the manipulation of sound system optimization parameters and the subjective attribute speech intelligibility. Given the number, and wide range, of variables involved, this exploratory research project attempts to narrow the focus of further studies. Investigated variables are delay time between signals arriving from multiple elements of a loudspeaker array, array type and geometry and the two-way interactions of speech-to-noise ratio and array geometry with delay time. Intelligibility scores were obtained through subjective evaluation of binaural recordings, reproduced via headphone, using the Modified Rhyme Test. These word-score results are compared with objective measurements of Speech Transmission Index (STI). Results indicate that both variables, delay time and array geometry, have significant effects on intelligibility. Additionally, it is seen that all three of the possible two-way interactions have significant effects. Results further reveal that the STI measurement method overestimates the decrease in intelligibility due to short delay times between multiple arrivals.

Optimal Lateral Guidance for Automatic Landing of a Lightweight High Altitude Long Endurance Unmanned Aerial System with Crosswind Rejection

NASA Astrophysics Data System (ADS)

Smith, Nathan Allen

Unmanned aerial systems will be the dominant force in the aviation industry. Among these aircraft the use of high altitude long endurance unmanned aerial systems has increased dramatically. Based on the geometry of these types of aircraft the possible changing weather conditions during long flights poses many problems. These difficulties are compounded by the push towards fully autonomous systems. Large wingspan and, typically, small in-line landing gear make a landing in crosswind exceedingly difficult. This study uses a modified gain scheduling technique for optimizing the landing attitude for a generic vehicle based on geometry and crosswind speed. This is performed by directly utilizing the crosswind estimation to calculate a desired crab and roll angle that gives the lowest risk attitude for landing. An extended Kalman filter is developed that estimates the aircraft states as well as the 3D wind component acting on the aircraft. The aircraft used in this analysis is the DG808S, a large wingspan lightweight electric glider. The aircraft is modelled using Advanced Aircraft Analysis software and a six degree of freedom nonlinear simulation is implemented for testing. The controller used is a nonlinear model predictive controller. The simulations show that the extended Kalman filter is capable of estimating the crosswind and can therefore be used in the full aircraft simulation. Different crosswind settings are used which include both constant crosswind and gust conditions. Crosswind landing capabilities are increased by 35%. Deviation from the desired path in the cruise phase is reduced by up to 68% and time to path convergence is reduced by up to 53%.

Thermal Protection System Cavity Heating for Simplified and Actual Geometries Using Computational Fluid Dynamics Simulations with Unstructured Grids

NASA Technical Reports Server (NTRS)

McCloud, Peter L.

2010-01-01

Thermal Protection System (TPS) Cavity Heating is predicted using Computational Fluid Dynamics (CFD) on unstructured grids for both simplified cavities and actual cavity geometries. Validation was performed using comparisons to wind tunnel experimental results and CFD predictions using structured grids. Full-scale predictions were made for simplified and actual geometry configurations on the Space Shuttle Orbiter in a mission support timeframe.

Structural Tailoring of Advanced Turboprops (STAT). Theoretical manual

NASA Technical Reports Server (NTRS)

Brown, K. W.

1992-01-01

This manual describes the theories in the Structural Tailoring of Advanced Turboprops (STAT) computer program, which was developed to perform numerical optimizations on highly swept propfan blades. The optimization procedure seeks to minimize an objective function, defined as either direct operating cost or aeroelastic differences between a blade and its scaled model, by tuning internal and external geometry variables that must satisfy realistic blade design constraints. The STAT analyses include an aerodynamic efficiency evaluation, a finite element stress and vibration analysis, an acoustic analysis, a flutter analysis, and a once-per-revolution (1-p) forced response life prediction capability. The STAT constraints include blade stresses, blade resonances, flutter, tip displacements, and a 1-P forced response life fraction. The STAT variables include all blade internal and external geometry parameters needed to define a composite material blade. The STAT objective function is dependent upon a blade baseline definition which the user supplies to describe a current blade design for cost optimization or for the tailoring of an aeroelastic scale model.

Structural Tailoring of Advanced Turboprops (STAT). Theoretical manual

NASA Astrophysics Data System (ADS)

Brown, K. W.

1992-10-01

This manual describes the theories in the Structural Tailoring of Advanced Turboprops (STAT) computer program, which was developed to perform numerical optimizations on highly swept propfan blades. The optimization procedure seeks to minimize an objective function, defined as either direct operating cost or aeroelastic differences between a blade and its scaled model, by tuning internal and external geometry variables that must satisfy realistic blade design constraints. The STAT analyses include an aerodynamic efficiency evaluation, a finite element stress and vibration analysis, an acoustic analysis, a flutter analysis, and a once-per-revolution (1-p) forced response life prediction capability. The STAT constraints include blade stresses, blade resonances, flutter, tip displacements, and a 1-P forced response life fraction. The STAT variables include all blade internal and external geometry parameters needed to define a composite material blade. The STAT objective function is dependent upon a blade baseline definition which the user supplies to describe a current blade design for cost optimization or for the tailoring of an aeroelastic scale model.

Mitigation of Adverse Effects Caused by Shock Wave Boundary Layer Interactions Through Optimal Wall Shaping

NASA Technical Reports Server (NTRS)

Liou, May-Fun; Lee, Byung Joon

2013-01-01

It is known that the adverse effects of shock wave boundary layer interactions in high speed inlets include reduced total pressure recovery and highly distorted flow at the aerodynamic interface plane (AIP). This paper presents a design method for flow control which creates perturbations in geometry. These perturbations are tailored to change the flow structures in order to minimize shock wave boundary layer interactions (SWBLI) inside supersonic inlets. Optimizing the shape of two dimensional micro-size bumps is shown to be a very effective flow control method for two-dimensional SWBLI. In investigating the three dimensional SWBLI, a square duct is employed as a baseline. To investigate the mechanism whereby the geometric elements of the baseline, i.e. the bottom wall, the sidewall and the corner, exert influence on the flow's aerodynamic characteristics, each element is studied and optimized separately. It is found that arrays of micro-size bumps on the bottom wall of the duct have little effect in improving total pressure recovery though they are useful in suppressing the incipient separation in three-dimensional problems. Shaping sidewall geometry is effective in re-distributing flow on the side wall and results in a less distorted flow at the exit. Subsequently, a near 50% reduction in distortion is achieved. A simple change in corner geometry resulted in a 2.4% improvement in total pressure recovery.

Application of database methods to the prediction of B3LYP-optimized polyhedral water cluster geometries and electronic energies

NASA Astrophysics Data System (ADS)

Anick, David J.

2003-12-01

A method is described for a rapid prediction of B3LYP-optimized geometries for polyhedral water clusters (PWCs). Starting with a database of 121 B3LYP-optimized PWCs containing 2277 H-bonds, linear regressions yield formulas correlating O-O distances, O-O-O angles, and H-O-H orientation parameters, with local and global cluster descriptors. The formulas predict O-O distances with a rms error of 0.85 pm to 1.29 pm and predict O-O-O angles with a rms error of 0.6° to 2.2°. An algorithm is given which uses the O-O and O-O-O formulas to determine coordinates for the oxygen nuclei of a PWC. The H-O-H formulas then determine positions for two H's at each O. For 15 test clusters, the gap between the electronic energy of the predicted geometry and the true B3LYP optimum ranges from 0.11 to 0.54 kcal/mol or 4 to 18 cal/mol per H-bond. Linear regression also identifies 14 parameters that strongly correlate with PWC electronic energy. These descriptors include the number of H-bonds in which both oxygens carry a non-H-bonding H, the number of quadrilateral faces, the number of symmetric angles in 5- and in 6-sided faces, and the square of the cluster's estimated dipole moment.

A generalized reconstruction framework for unconventional PET systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mathews, Aswin John, E-mail: amathews@wustl.edu; Li, Ke; O’Sullivan, Joseph A.

2015-08-15

Purpose: Quantitative estimation of the radionuclide activity concentration in positron emission tomography (PET) requires precise modeling of PET physics. The authors are focused on designing unconventional PET geometries for specific applications. This work reports the creation of a generalized reconstruction framework, capable of reconstructing tomographic PET data for systems that use right cuboidal detector elements positioned at arbitrary geometry using a regular Cartesian grid of image voxels. Methods: The authors report on a variety of design choices and optimization for the creation of the generalized framework. The image reconstruction algorithm is maximum likelihood-expectation–maximization. System geometry can be specified using amore » simple script. Given the geometry, a symmetry seeking algorithm finds existing symmetry in the geometry with respect to the image grid to improve the memory usage/speed. Normalization is approached from a geometry independent perspective. The system matrix is computed using the Siddon’s algorithm and subcrystal approach. The program is parallelized through open multiprocessing and message passing interface libraries. A wide variety of systems can be modeled using the framework. This is made possible by modeling the underlying physics and data correction, while generalizing the geometry dependent features. Results: Application of the framework for three novel PET systems, each designed for a specific application, is presented to demonstrate the robustness of the framework in modeling PET systems of unconventional geometry. Three PET systems of unconventional geometry are studied. (1) Virtual-pinhole half-ring insert integrated into Biograph-40: although the insert device improves image quality over conventional whole-body scanner, the image quality varies depending on the position of the insert and the object. (2) Virtual-pinhole flat-panel insert integrated into Biograph-40: preliminary results from an investigation into a modular flat-panel insert are presented. (3) Plant PET system: a reconfigurable PET system for imaging plants, with resolution of greater than 3.3 mm, is shown. Using the automated symmetry seeking algorithm, the authors achieved a compression ratio of the storage and memory requirement by a factor of approximately 50 for the half-ring and flat-panel systems. For plant PET system, the compression ratio is approximately five. The ratio depends on the level of symmetry that exists in different geometries. Conclusions: This work brings the field closer to arbitrary geometry reconstruction. A generalized reconstruction framework can be used to validate multiple hypotheses and the effort required to investigate each system is reduced. Memory usage/speed can be improved with certain optimizations.« less

A generalized reconstruction framework for unconventional PET systems.

PubMed

Mathews, Aswin John; Li, Ke; Komarov, Sergey; Wang, Qiang; Ravindranath, Bosky; O'Sullivan, Joseph A; Tai, Yuan-Chuan

2015-08-01

Quantitative estimation of the radionuclide activity concentration in positron emission tomography (PET) requires precise modeling of PET physics. The authors are focused on designing unconventional PET geometries for specific applications. This work reports the creation of a generalized reconstruction framework, capable of reconstructing tomographic PET data for systems that use right cuboidal detector elements positioned at arbitrary geometry using a regular Cartesian grid of image voxels. The authors report on a variety of design choices and optimization for the creation of the generalized framework. The image reconstruction algorithm is maximum likelihood-expectation-maximization. System geometry can be specified using a simple script. Given the geometry, a symmetry seeking algorithm finds existing symmetry in the geometry with respect to the image grid to improve the memory usage/speed. Normalization is approached from a geometry independent perspective. The system matrix is computed using the Siddon's algorithm and subcrystal approach. The program is parallelized through open multiprocessing and message passing interface libraries. A wide variety of systems can be modeled using the framework. This is made possible by modeling the underlying physics and data correction, while generalizing the geometry dependent features. Application of the framework for three novel PET systems, each designed for a specific application, is presented to demonstrate the robustness of the framework in modeling PET systems of unconventional geometry. Three PET systems of unconventional geometry are studied. (1) Virtual-pinhole half-ring insert integrated into Biograph-40: although the insert device improves image quality over conventional whole-body scanner, the image quality varies depending on the position of the insert and the object. (2) Virtual-pinhole flat-panel insert integrated into Biograph-40: preliminary results from an investigation into a modular flat-panel insert are presented. (3) Plant PET system: a reconfigurable PET system for imaging plants, with resolution of greater than 3.3 mm, is shown. Using the automated symmetry seeking algorithm, the authors achieved a compression ratio of the storage and memory requirement by a factor of approximately 50 for the half-ring and flat-panel systems. For plant PET system, the compression ratio is approximately five. The ratio depends on the level of symmetry that exists in different geometries. This work brings the field closer to arbitrary geometry reconstruction. A generalized reconstruction framework can be used to validate multiple hypotheses and the effort required to investigate each system is reduced. Memory usage/speed can be improved with certain optimizations.

A generalized reconstruction framework for unconventional PET systems

PubMed Central

Mathews, Aswin John; Li, Ke; Komarov, Sergey; Wang, Qiang; Ravindranath, Bosky; O’Sullivan, Joseph A.; Tai, Yuan-Chuan

2015-01-01

Purpose: Quantitative estimation of the radionuclide activity concentration in positron emission tomography (PET) requires precise modeling of PET physics. The authors are focused on designing unconventional PET geometries for specific applications. This work reports the creation of a generalized reconstruction framework, capable of reconstructing tomographic PET data for systems that use right cuboidal detector elements positioned at arbitrary geometry using a regular Cartesian grid of image voxels. Methods: The authors report on a variety of design choices and optimization for the creation of the generalized framework. The image reconstruction algorithm is maximum likelihood-expectation–maximization. System geometry can be specified using a simple script. Given the geometry, a symmetry seeking algorithm finds existing symmetry in the geometry with respect to the image grid to improve the memory usage/speed. Normalization is approached from a geometry independent perspective. The system matrix is computed using the Siddon’s algorithm and subcrystal approach. The program is parallelized through open multiprocessing and message passing interface libraries. A wide variety of systems can be modeled using the framework. This is made possible by modeling the underlying physics and data correction, while generalizing the geometry dependent features. Results: Application of the framework for three novel PET systems, each designed for a specific application, is presented to demonstrate the robustness of the framework in modeling PET systems of unconventional geometry. Three PET systems of unconventional geometry are studied. (1) Virtual-pinhole half-ring insert integrated into Biograph-40: although the insert device improves image quality over conventional whole-body scanner, the image quality varies depending on the position of the insert and the object. (2) Virtual-pinhole flat-panel insert integrated into Biograph-40: preliminary results from an investigation into a modular flat-panel insert are presented. (3) Plant PET system: a reconfigurable PET system for imaging plants, with resolution of greater than 3.3 mm, is shown. Using the automated symmetry seeking algorithm, the authors achieved a compression ratio of the storage and memory requirement by a factor of approximately 50 for the half-ring and flat-panel systems. For plant PET system, the compression ratio is approximately five. The ratio depends on the level of symmetry that exists in different geometries. Conclusions: This work brings the field closer to arbitrary geometry reconstruction. A generalized reconstruction framework can be used to validate multiple hypotheses and the effort required to investigate each system is reduced. Memory usage/speed can be improved with certain optimizations. PMID:26233187

A General Multidisciplinary Turbomachinery Design Optimization system Applied to a Transonic Fan

NASA Astrophysics Data System (ADS)

Nemnem, Ahmed Mohamed Farid

The blade geometry design process is integral to the development and advancement of compressors and turbines in gas generators or aeroengines. A new airfoil section design capability has been added to an open source parametric 3D blade design tool. Curvature of the meanline is controlled using B-splines to create the airfoils. The curvature is analytically integrated to derive the angles and the meanline is obtained by integrating the angles. A smooth thickness distribution is then added to the airfoil to guarantee a smooth shape while maintaining a prescribed thickness distribution. A leading edge B-spline definition has also been implemented to achieve customized airfoil leading edges which guarantees smoothness with parametric eccentricity and droop. An automated turbomachinery design and optimization system has been created. An existing splittered transonic fan is used as a test and reference case. This design was more general than a conventional design to have access to the other design methodology. The whole mechanical and aerodynamic design loops are automated for the optimization process. The flow path and the geometrical properties of the rotor are initially created using the axi-symmetric design and analysis code (T-AXI). The main and splitter blades are parametrically designed with the created geometry builder (3DBGB) using the new added features (curvature technique). The solid model creation of the rotor sector with a periodic boundaries combining the main blade and splitter is done using MATLAB code directly connected to SolidWorks including the hub, fillets and tip clearance. A mechanical optimization is performed with DAKOTA (developed by DOE) to reduce the mass of the blades while keeping maximum stress as a constraint with a safety factor. A Genetic algorithm followed by Numerical Gradient optimization strategies are used in the mechanical optimization. The splittered transonic fan blades mass is reduced by 2.6% while constraining the maximum stress below 50% material yield strength using 2D sections thickness and chord multipliers. Once the initial design was mechanically optimized, a CFD optimization was performed to maximize efficiency and/or stall margin. The CFD grid generator (AUTOGRID) reads 3DBGB output and accounts for hub fillets and tip gaps. Single and Multi-objective Genetic Algorithm (SOGA, MOGA) optimization have been used with the CFD analysis system. In SOGA optimization, efficiency was increased by 3.525% from 78.364% to 81.889% while only changing 4 design parameters. For MOGA optimization with higher weighting efficiency than stall margin, the efficiency was increased by 2.651% from 78.364% to 81.015% while the static pressure recovery factor was increased from 0.37407 to 0.4812286 that consequently increases the stall margin. The design process starts with a hot shape design, and then a hot to cold transformation process is explained once the optimization process ends which smoothly subtracts the mechanical deflections from the hot shape. This transformation ensures an accurate tip clearance. The optimization modules can be customized by the user as one full optimization or multiple small ones. This allows the designer not to be eliminated from the design loop which helps in taking the right choice of parameters for the optimization and the final feasible design.

Sonic Boom Prediction and Minimization of the Douglas Reference OPT5 Configuration

NASA Technical Reports Server (NTRS)

Siclari, Michael J.

1999-01-01

Conventional CFD methods and grids do not yield adequate resolution of the complex shock flow pattern generated by a real aircraft geometry. As a result, a unique grid topology and supersonic flow solver was developed at Northrop Grumman based on the characteristic behavior of supersonic wave patterns emanating from the aircraft. Using this approach, it was possible to compute flow fields with adequate resolution several body lengths below the aircraft. In this region, three-dimensional effects are diminished and conventional two-dimensional modified linear theory (MLT) can be applied to estimate ground pressure signatures or sonic booms. To accommodate real aircraft geometries and alleviate the burdensome grid generation task, an implicit marching multi-block, multi-grid finite-volume Euler code was developed as the basis for the sonic boom prediction methodology. The Thomas two-dimensional extrapolation method is built into the Euler code so that ground signatures can be obtained quickly and efficiently with minimum computational effort suitable to the aircraft design environment. The loudness levels of these signatures can then be determined using a NASA generated noise code. Since the Euler code is a three-dimensional flow field solver, the complete circumferential region below the aircraft is computed. The extrapolation of all this field data from a cylinder of constant radius leads to the definition of the entire boom corridor occurring directly below and off to the side of the aircraft's flight path yielding an estimate for the entire noise "annoyance" corridor in miles as well as its magnitude. An automated multidisciplinary sonic boom design optimization software system was developed during the latter part of HSR Phase 1. Using this system, it was found that sonic boom signatures could be reduced through optimization of a variety of geometric aircraft parameters. This system uses a gradient based nonlinear optimizer as the driver in conjunction with a computationally efficient Euler CFD solver (NIIM3DSB) for computing the three-dimensional near-field characteristics of the aircraft. The intent of the design system is to identify and optimize geometric design variables that have a beneficial impact on the ground sonic boom. The system uses a simple wave drag data format to specify the aircraft geometry. The geometry is internally enhanced and analytic methods are used to generate marching grids suitable for the multi-block Euler solver. The Thomas extrapolation method is integrated into this system, and hence, the aircraft's centerline ground sonic boom signature is also automatically computed for a specified cruise altitude and yields the parameters necessary to evaluate the design function. The entire design system has been automated since the gradient based optimization software requires many flow analyses in order to obtain the required sensitivity derivatives for each design variable in order to converge on an optimal solution. Hence, once the problem is defined which includes defining the objective function and geometric and aerodynamic constraints, the system will automatically regenerate the perturbed geometry, the necessary grids, the Euler solution, and finally the ground sonic boom signature at the request of the optimizer.

Process modeling and parameter optimization using radial basis function neural network and genetic algorithm for laser welding of dissimilar materials

NASA Astrophysics Data System (ADS)

Ai, Yuewei; Shao, Xinyu; Jiang, Ping; Li, Peigen; Liu, Yang; Yue, Chen

2015-11-01

The welded joints of dissimilar materials have been widely used in automotive, ship and space industries. The joint quality is often evaluated by weld seam geometry, microstructures and mechanical properties. To obtain the desired weld seam geometry and improve the quality of welded joints, this paper proposes a process modeling and parameter optimization method to obtain the weld seam with minimum width and desired depth of penetration for laser butt welding of dissimilar materials. During the process, Taguchi experiments are conducted on the laser welding of the low carbon steel (Q235) and stainless steel (SUS301L-HT). The experimental results are used to develop the radial basis function neural network model, and the process parameters are optimized by genetic algorithm. The proposed method is validated by a confirmation experiment. Simultaneously, the microstructures and mechanical properties of the weld seam generated from optimal process parameters are further studied by optical microscopy and tensile strength test. Compared with the unoptimized weld seam, the welding defects are eliminated in the optimized weld seam and the mechanical properties are improved. The results show that the proposed method is effective and reliable for improving the quality of welded joints in practical production.

Optimization of Treatment Geometry to Reduce Normal Brain Dose in Radiosurgery of Multiple Brain Metastases with Single-Isocenter Volumetric Modulated Arc Therapy.

PubMed

Wu, Qixue; Snyder, Karen Chin; Liu, Chang; Huang, Yimei; Zhao, Bo; Chetty, Indrin J; Wen, Ning

2016-09-30

Treatment of patients with multiple brain metastases using a single-isocenter volumetric modulated arc therapy (VMAT) has been shown to decrease treatment time with the tradeoff of larger low dose to the normal brain tissue. We have developed an efficient Projection Summing Optimization Algorithm to optimize the treatment geometry in order to reduce dose to normal brain tissue for radiosurgery of multiple metastases with single-isocenter VMAT. The algorithm: (a) measures coordinates of outer boundary points of each lesion to be treated using the Eclipse Scripting Application Programming Interface, (b) determines the rotations of couch, collimator, and gantry using three matrices about the cardinal axes, (c) projects the outer boundary points of the lesion on to Beam Eye View projection plane, (d) optimizes couch and collimator angles by selecting the least total unblocked area for each specific treatment arc, and (e) generates a treatment plan with the optimized angles. The results showed significant reduction in the mean dose and low dose volume to normal brain, while maintaining the similar treatment plan qualities on the thirteen patients treated previously. The algorithm has the flexibility with regard to the beam arrangements and can be integrated in the treatment planning system for clinical application directly.

Optimal energy harvesting from vortex-induced vibrations of cables.

PubMed

Antoine, G O; de Langre, E; Michelin, S

2016-11-01

Vortex-induced vibrations (VIV) of flexible cables are an example of flow-induced vibrations that can act as energy harvesting systems by converting energy associated with the spontaneous cable motion into electricity. This work investigates the optimal positioning of the harvesting devices along the cable, using numerical simulations with a wake oscillator model to describe the unsteady flow forcing. Using classical gradient-based optimization, the optimal harvesting strategy is determined for the generic configuration of a flexible cable fixed at both ends, including the effect of flow forces and gravity on the cable's geometry. The optimal strategy is found to consist systematically in a concentration of the harvesting devices at one of the cable's ends, relying on deformation waves along the cable to carry the energy towards this harvesting site. Furthermore, we show that the performance of systems based on VIV of flexible cables is significantly more robust to flow velocity variations, in comparison with a rigid cylinder device. This results from two passive control mechanisms inherent to the cable geometry: (i) the adaptability to the flow velocity of the fundamental frequencies of cables through the flow-induced tension and (ii) the selection of successive vibration modes by the flow velocity for cables with gravity-induced tension.

Optimal energy harvesting from vortex-induced vibrations of cables

PubMed Central

de Langre, E.; Michelin, S.

2016-01-01

Vortex-induced vibrations (VIV) of flexible cables are an example of flow-induced vibrations that can act as energy harvesting systems by converting energy associated with the spontaneous cable motion into electricity. This work investigates the optimal positioning of the harvesting devices along the cable, using numerical simulations with a wake oscillator model to describe the unsteady flow forcing. Using classical gradient-based optimization, the optimal harvesting strategy is determined for the generic configuration of a flexible cable fixed at both ends, including the effect of flow forces and gravity on the cable’s geometry. The optimal strategy is found to consist systematically in a concentration of the harvesting devices at one of the cable’s ends, relying on deformation waves along the cable to carry the energy towards this harvesting site. Furthermore, we show that the performance of systems based on VIV of flexible cables is significantly more robust to flow velocity variations, in comparison with a rigid cylinder device. This results from two passive control mechanisms inherent to the cable geometry: (i) the adaptability to the flow velocity of the fundamental frequencies of cables through the flow-induced tension and (ii) the selection of successive vibration modes by the flow velocity for cables with gravity-induced tension. PMID:27956880

Optimal energy harvesting from vortex-induced vibrations of cables

NASA Astrophysics Data System (ADS)

Antoine, G. O.; de Langre, E.; Michelin, S.

2016-11-01

Vortex-induced vibrations (VIV) of flexible cables are an example of flow-induced vibrations that can act as energy harvesting systems by converting energy associated with the spontaneous cable motion into electricity. This work investigates the optimal positioning of the harvesting devices along the cable, using numerical simulations with a wake oscillator model to describe the unsteady flow forcing. Using classical gradient-based optimization, the optimal harvesting strategy is determined for the generic configuration of a flexible cable fixed at both ends, including the effect of flow forces and gravity on the cable's geometry. The optimal strategy is found to consist systematically in a concentration of the harvesting devices at one of the cable's ends, relying on deformation waves along the cable to carry the energy towards this harvesting site. Furthermore, we show that the performance of systems based on VIV of flexible cables is significantly more robust to flow velocity variations, in comparison with a rigid cylinder device. This results from two passive control mechanisms inherent to the cable geometry: (i) the adaptability to the flow velocity of the fundamental frequencies of cables through the flow-induced tension and (ii) the selection of successive vibration modes by the flow velocity for cables with gravity-induced tension.

Optimizing the acquisition geometry for digital breast tomosynthesis using the Defrise phantom

NASA Astrophysics Data System (ADS)

Acciavatti, Raymond J.; Chang, Alice; Woodbridge, Laura; Maidment, Andrew D. A.

2014-03-01

In cone beam computed tomography (CT), it is common practice to use the Defrise phantom for image quality assessment. The phantom consists of a stack of plastic plates with low frequency spacing. Because the x-ray beam may traverse multiple plates, the spacing between plates can appear blurry in the reconstruction, and hence modulation provides a measure of image quality. This study considers the potential merit of using the Defrise phantom in digital breast tomosynthesis (DBT), a modality with a smaller projection range than CT. To this end, a Defrise phantom was constructed and subsequently imaged with a commercial DBT system. It was demonstrated that modulation is dependent on position and orientation in the reconstruction. Modulation is preserved over a broad range of positions along the chest wall if the input frequency is oriented in the tube travel direction. By contrast, modulation is degraded with increasing distance from the chest wall if the input frequency is oriented in the posteroanterior (PA) direction. A theoretical framework was then developed to model these results. Reconstructions were calculated in an acquisition geometry designed to improve modulation. Unlike current geometries in which the x-ray tube motion is restricted to the plane of the chest wall, we consider a geometry with an additional component of tube motion along the PA direction. In simulations, it is shown that the newly proposed geometry improves modulation at positions distal to the chest wall. In conclusion, this study demonstrates that the Defrise phantom is a tool for optimizing DBT systems.

Numerical algebraic geometry for model selection and its application to the life sciences

PubMed Central

Gross, Elizabeth; Davis, Brent; Ho, Kenneth L.; Bates, Daniel J.

2016-01-01

Researchers working with mathematical models are often confronted by the related problems of parameter estimation, model validation and model selection. These are all optimization problems, well known to be challenging due to nonlinearity, non-convexity and multiple local optima. Furthermore, the challenges are compounded when only partial data are available. Here, we consider polynomial models (e.g. mass-action chemical reaction networks at steady state) and describe a framework for their analysis based on optimization using numerical algebraic geometry. Specifically, we use probability-one polynomial homotopy continuation methods to compute all critical points of the objective function, then filter to recover the global optima. Our approach exploits the geometrical structures relating models and data, and we demonstrate its utility on examples from cell signalling, synthetic biology and epidemiology. PMID:27733697

Computational Study of Combustion Dynamics in a Single-Element Lean Direct Injection Gas Turbine Combustor

DTIC Science & Technology

2013-12-01

instabilities for different equivalence ratios and fuel injector locations. Comparisons of the computational and experimental results are carried out using...the fuel injector and swirler as the full geometry. The full geometry in Fig. 1 (b) is the same as the one that was used in the experiments. In Fig. 1...combustion instabilities in both the simulations and the experiments. Fuel injector (Detail B) sits in the converging-diverging section connecting the air

A modeling of the structure and favorable H-docking sites and defects for the high-pressure silica polymorph stishovite

NASA Astrophysics Data System (ADS)

Gibbs, G. V.; Cox, D. F.; Ross, N. L.

Employing first-principles methods, the docking sites for H were determined and H, Al, and vacancy defects were modeled with an infinite periodic array of super unit cells each consisting of 27 contiguous symmetry nonequivalent unit cells of the crystal structure of stishovite. A geometry optimization of the super-cell structure reproduces the observed bulk structure within the experimental error when P1 translational symmetry was assumed and an array of infinite extent was generated. A mapping of the valence electrons for the structure displays mushroom-shaped isosurfaces on the O atom, one on each side of the plane of the OSi3 triangle in the nonbonded region. An H atom, placed in a cell near the center of the super cell, was found to dock upon geometry optimization at a distance of 1.69 Å from the O atom with the OH vector oriented nearly perpendicular to the plane of the triangle such that the OH vector makes a angle of 91° with respect to [001]. However, an optimization of a super cell with an Al atom replacing Si and an H atom placed nearby in a centrally located cell resulted in an OH distance of 1.02 Å with the OH vector oriented perpendicular to [001] as observed in infrared studies. The geometry-optimized position of the H atom was found to be in close agreement with that (0.44, 0.12, 0.0) determined in an earlier study of the theoretical electron density distribution. The docking of the H atom at this site was found to be 330 kJ mol-1 more stable than a docking of the atom just off the shared OO edge of the octahedra as determined for rutile. A geometry optimization of a super cell with a missing Si generated a vacant octahedra that is 20% larger than that of the SiO6 octahedra. The valence electron density distribution displayed by the two-coordinate O atoms that coordinate the vacant octahedral site is very similar to those displayed by the bent SiOSi angles in coesite. The internal distortions induced by the defect were found to diminish rather rapidly with distance, with the structure annealing to that observed in the bulk crystal to within about three coordination spheres.

On the Stator Slot Geometry of a Cable Wound Generator for Hydrokinetic Energy Conversion

PubMed Central

Grabbe, Mårten; Leijon, Mats

2015-01-01

The stator slot geometry of a cable wound permanent magnet synchronous generator for hydrokinetic energy conversion is evaluated. Practical experience from winding two cable wound generators is used to propose optimized dimensions of different parts in the stator slot geometry. A thorough investigation is performed through simulations of how small geometrical changes alter the generator performance. The finite element method (FEM) is used to model the generator and the simulations show that small changes in the geometry can have large effect on the performance of the generator. Furthermore, it is concluded that the load angle is especially sensitive to small geometrical changes. A new generator design is proposed which shows improved efficiency, reduced weight, and a possibility to decrease the expensive permanent magnet material by almost one-fifth. PMID:25879072

Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures

PubMed Central

Warmuth, Franziska; Körner, Carolin

2015-01-01

The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented. PMID:28793713

Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures.

PubMed

Warmuth, Franziska; Körner, Carolin

2015-12-02

The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

NASA Astrophysics Data System (ADS)

Thallmair, Sebastian; Roos, Matthias K.; de Vivie-Riedle, Regina

2016-06-01

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation.

PubMed

Thallmair, Sebastian; Roos, Matthias K; de Vivie-Riedle, Regina

2016-06-21

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

Molecular adsorption and multilayer growth of pentacene on Cu(100):Layer structure and energetics

NASA Astrophysics Data System (ADS)

Satta, M.; Iacobucci, S.; Larciprete, R.

2007-04-01

We used the partial charge tight binding method to perform a full structure optimization to determine equilibrium adsorption geometries, energetics, and local charge redistribution for molecular adsorption and multilayer growth of pentacene on Cu(100). We found that single molecule adsorption induces only a localized perturbation of the metal lattice which is limited to the topmost layers. At saturation coverage four stable topologies (Brick, Wave, Lines and Zigzag) were identified, all based on pentacene molecules lying flat on the metal surface and with the central phenyl ring adsorbed in top position. Only two (Brick and Wave) out of the four structures are able to sustain multilayer growth. In both cases, assembling beyond the second layer corresponds to a transition from the flat to a tilted geometry, in which the pentacenes adopt a face-plane-face arrangement leading to a herringbone structure. The energetics of the different structure are reported as a function of the molecular number density of the pentacene multilayer by calculating cohesive, stress, and electrostatic energies. The dominant tilted molecular orientation in the pentacene multilayer is in agreement with the average tilt angle of 65° between the molecular plane and the Cu surface derived by near edge x-ray absorption spectroscopy of a four monolayer pentacene film deposited on Cu(100).

Magnetic levitation in two-dimensional geometry with translational invariance

NASA Astrophysics Data System (ADS)

Lorin, C.; Mailfert, A.

2008-11-01

The development of activities in space and of the corresponding technologies requires research on the behavior of both matter and biological organisms under weightless conditions. Various methods have been invented in order to simulate weightlessness, for example, drop towers, sounding rockets, or parabolic flights. Magnetic field ground-based devices have also been developed. This paper introduces an optimization method of the magnetic field so as to obtain magnetic levitation in a two-dimensional cylindrical geometry.

Optimization of the photoneutron target geometry for e-accelerator based BNCT.

PubMed

Chegeni, Nahid; Pur, Saleh Boveiry; Razmjoo, Sasan; Hoseini, Seydeh Khadijed

2017-06-01

Today, electron accelerators are taken into consideration as photoneutron sources. Therefore, for maximum production of epithermal neutron flux, designing a photoneutron target is of significant importance. In this paper, the effect of thickness and geometric shape of a photoneutron target on neutron output were investigated. In this study, a pencil photon source with 13, 15, 18, 20 and 25 MeV energies and a diameter of 2 mm was investigated using Monte Carlo simulation method using MCNP code. To optimize the design of the photoneutron target, the tungsten target with various geometries and thicknesses was investigated. The maximum neutron flux produced for all target geometries and thicknesses occurred at neutron energy peak of around 0.46 MeV. As the thickness increased to 2 cm, neutron flux increased and then a decreasing trend was observed. For various geometrical shapes, the determining factor in photoneutron output was the effective target thickness in the photon interaction path that increased by the increase in the area of interaction. Another factor was the angle of the photon's incidence with the target surface that resulted in a significant decrease in photoneutron output in cone-shaped targets. Three factors including the total neutron flux, neutrons energy spectrum, and convergence of neutrons plays an important role in the selection of geometry and shape of the target that should be investigated considering beam shaping assembly (BSA) shape.

3D Ultrasonic Wave Simulations for Structural Health Monitoring

NASA Technical Reports Server (NTRS)

Campbell, Leckey Cara A/; Miler, Corey A.; Hinders, Mark K.

2011-01-01

Structural health monitoring (SHM) for the detection of damage in aerospace materials is an important area of research at NASA. Ultrasonic guided Lamb waves are a promising SHM damage detection technique since the waves can propagate long distances. For complicated flaw geometries experimental signals can be difficult to interpret. High performance computing can now handle full 3-dimensional (3D) simulations of elastic wave propagation in materials. We have developed and implemented parallel 3D elastodynamic finite integration technique (3D EFIT) code to investigate ultrasound scattering from flaws in materials. EFIT results have been compared to experimental data and the simulations provide unique insight into details of the wave behavior. This type of insight is useful for developing optimized experimental SHM techniques. 3D EFIT can also be expanded to model wave propagation and scattering in anisotropic composite materials.

Heterogeneous metasurface for high temperature selective emission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Woolf, D., E-mail: dwoolf@psicorp.com; Hensley, J.; Cederberg, J. G.

2014-08-25

We demonstrate selective emission from a heterogeneous metasurface that can survive repeated temperature cycling at 1300 K. Simulations, fabrication, and characterization were performed for a cross-over-a-backplane metasurface consisting of platinum and alumina layers on a sapphire substrate. The structure was stabilized for high temperature operation by an encapsulating alumina layer. The geometry was optimized for integration into a thermophotovoltaic (TPV) system, and was designed to have its emissivity matched to the external quantum efficiency spectrum of 0.6 eV InGaAs TPV material. We present spectral measurements of the metasurface that result in a predicted 22% optical-to-electrical power conversion efficiency in a simplified modelmore » at 1300 K. Furthermore, this broadly adaptable selective emitter design can be easily integrated into full-scale TPV systems.« less

High-Fidelity Multidisciplinary Design Optimization of Aircraft Configurations

NASA Technical Reports Server (NTRS)

Martins, Joaquim R. R. A.; Kenway, Gaetan K. W.; Burdette, David; Jonsson, Eirikur; Kennedy, Graeme J.

2017-01-01

To evaluate new airframe technologies we need design tools based on high-fidelity models that consider multidisciplinary interactions early in the design process. The overarching goal of this NRA is to develop tools that enable high-fidelity multidisciplinary design optimization of aircraft configurations, and to apply these tools to the design of high aspect ratio flexible wings. We develop a geometry engine that is capable of quickly generating conventional and unconventional aircraft configurations including the internal structure. This geometry engine features adjoint derivative computation for efficient gradient-based optimization. We also added overset capability to a computational fluid dynamics solver, complete with an adjoint implementation and semiautomatic mesh generation. We also developed an approach to constraining buffet and started the development of an approach for constraining utter. On the applications side, we developed a new common high-fidelity model for aeroelastic studies of high aspect ratio wings. We performed optimal design trade-o s between fuel burn and aircraft weight for metal, conventional composite, and carbon nanotube composite wings. We also assessed a continuous morphing trailing edge technology applied to high aspect ratio wings. This research resulted in the publication of 26 manuscripts so far, and the developed methodologies were used in two other NRAs. 1

Automated divertor target design by adjoint shape sensitivity analysis and a one-shot method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dekeyser, W., E-mail: Wouter.Dekeyser@kuleuven.be; Reiter, D.; Baelmans, M.

As magnetic confinement fusion progresses towards the development of first reactor-scale devices, computational tokamak divertor design is a topic of high priority. Presently, edge plasma codes are used in a forward approach, where magnetic field and divertor geometry are manually adjusted to meet design requirements. Due to the complex edge plasma flows and large number of design variables, this method is computationally very demanding. On the other hand, efficient optimization-based design strategies have been developed in computational aerodynamics and fluid mechanics. Such an optimization approach to divertor target shape design is elaborated in the present paper. A general formulation ofmore » the design problems is given, and conditions characterizing the optimal designs are formulated. Using a continuous adjoint framework, design sensitivities can be computed at a cost of only two edge plasma simulations, independent of the number of design variables. Furthermore, by using a one-shot method the entire optimization problem can be solved at an equivalent cost of only a few forward simulations. The methodology is applied to target shape design for uniform power load, in simplified edge plasma geometry.« less

Directing stem cell fate on hydrogel substrates by controlling cell geometry, matrix mechanics and adhesion ligand composition.

PubMed

Lee, Junmin; Abdeen, Amr A; Zhang, Douglas; Kilian, Kristopher A

2013-11-01

There is a dynamic relationship between physical and biochemical signals presented in the stem cell microenvironment to guide cell fate determination. Model systems that modulate cell geometry, substrate stiffness or matrix composition have proved useful in exploring how these signals influence stem cell fate. However, the interplay between these physical and biochemical cues during differentiation remains unclear. Here, we demonstrate a microengineering strategy to vary single cell geometry and the composition of adhesion ligands - on substrates that approximate the mechanical properties of soft tissues - to study adipogenesis and neurogenesis in adherent mesenchymal stem cells. Cells cultured in small circular islands show elevated expression of adipogenesis markers while cells that spread in anisotropic geometries tend to express elevated neurogenic markers. Arraying different combinations of matrix protein in a myriad of 2D and pseudo-3D geometries reveals optimal microenvironments for controlling the differentiation of stem cells to these "soft" lineages without the use of media supplements. © 2013 Elsevier Ltd. All rights reserved.

Automated, Parametric Geometry Modeling and Grid Generation for Turbomachinery Applications

NASA Technical Reports Server (NTRS)

Harrand, Vincent J.; Uchitel, Vadim G.; Whitmire, John B.

2000-01-01

The objective of this Phase I project is to develop a highly automated software system for rapid geometry modeling and grid generation for turbomachinery applications. The proposed system features a graphical user interface for interactive control, a direct interface to commercial CAD/PDM systems, support for IGES geometry output, and a scripting capability for obtaining a high level of automation and end-user customization of the tool. The developed system is fully parametric and highly automated, and, therefore, significantly reduces the turnaround time for 3D geometry modeling, grid generation and model setup. This facilitates design environments in which a large number of cases need to be generated, such as for parametric analysis and design optimization of turbomachinery equipment. In Phase I we have successfully demonstrated the feasibility of the approach. The system has been tested on a wide variety of turbomachinery geometries, including several impellers and a multi stage rotor-stator combination. In Phase II, we plan to integrate the developed system with turbomachinery design software and with commercial CAD/PDM software.

A three-dimensional topology optimization model for tooth-root morphology.

PubMed

Seitz, K-F; Grabe, J; Köhne, T

2018-02-01

To obtain the root of a lower incisor through structural optimization, we used two methods: optimization with Solid Isotropic Material with Penalization (SIMP) and Soft-Kill Option (SKO). The optimization was carried out in combination with a finite element analysis in Abaqus/Standard. The model geometry was based on cone-beam tomography scans of 10 adult males with healthy bone-tooth interface. Our results demonstrate that the optimization method using SIMP for minimum compliance could not adequately predict the actual root shape. The SKO method, however, provided optimization results that were comparable to the natural root form and is therefore suitable to set up the basic topology of a dental root.

Suborbital spaceplane optimization using non-stationary Gaussian processes

NASA Astrophysics Data System (ADS)

Dufour, Robin; de Muelenaere, Julien; Elham, Ali

2014-10-01

This paper presents multidisciplinary design optimization of a sub-orbital spaceplane. The optimization includes three disciplines: the aerodynamics, the structure and the trajectory. An Adjoint Euler code is used to calculate the aerodynamic lift and drag of the vehicle as well as their derivatives with respect to the design variables. A new surrogate model has been developed based on a non-stationary Gaussian process. That model was used to estimate the aerodynamic characteristics of the vehicle during the trajectory optimization. The trajectory of thevehicle has been optimized together with its geometry in order to maximize the amount of payload that can be carried by the spaceplane.

The use of optimization techniques to design controlled diffusion compressor blading

NASA Technical Reports Server (NTRS)

Sanger, N. L.

1982-01-01

A method for automating compressor blade design using numerical optimization, and applied to the design of a controlled diffusion stator blade row is presented. A general purpose optimization procedure is employed, based on conjugate directions for locally unconstrained problems and on feasible directions for locally constrained problems. Coupled to the optimizer is an analysis package consisting of three analysis programs which calculate blade geometry, inviscid flow, and blade surface boundary layers. The optimizing concepts and selection of design objective and constraints are described. The procedure for automating the design of a two dimensional blade section is discussed, and design results are presented.

Design of Linear Accelerator (LINAC) tanks for proton therapy via Particle Swarm Optimization (PSO) and Genetic Algorithm (GA) approaches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Castellano, T.; De Palma, L.; Laneve, D.

2015-07-01

A homemade computer code for designing a Side- Coupled Linear Accelerator (SCL) is written. It integrates a simplified model of SCL tanks with the Particle Swarm Optimization (PSO) algorithm. The computer code main aim is to obtain useful guidelines for the design of Linear Accelerator (LINAC) resonant cavities. The design procedure, assisted via the aforesaid approach seems very promising, allowing future improvements towards the optimization of actual accelerating geometries. (authors)

Numerical and experimental analysis of a ducted propeller designed by a fully automated optimization process under open water condition

NASA Astrophysics Data System (ADS)

Yu, Long; Druckenbrod, Markus; Greve, Martin; Wang, Ke-qi; Abdel-Maksoud, Moustafa

2015-10-01

A fully automated optimization process is provided for the design of ducted propellers under open water conditions, including 3D geometry modeling, meshing, optimization algorithm and CFD analysis techniques. The developed process allows the direct integration of a RANSE solver in the design stage. A practical ducted propeller design case study is carried out for validation. Numerical simulations and open water tests are fulfilled and proved that the optimum ducted propeller improves hydrodynamic performance as predicted.

Geometrical optimization of a local ballistic magnetic sensor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kanda, Yuhsuke; Hara, Masahiro; Nomura, Tatsuya

2014-04-07

We have developed a highly sensitive local magnetic sensor by using a ballistic transport property in a two-dimensional conductor. A semiclassical simulation reveals that the sensitivity increases when the geometry of the sensor and the spatial distribution of the local field are optimized. We have also experimentally demonstrated a clear observation of a magnetization process in a permalloy dot whose size is much smaller than the size of an optimized ballistic magnetic sensor fabricated from a GaAs/AlGaAs two-dimensional electron gas.

Effect of Weld Tool Geometry on Friction Stir Welded AA2219-T87 Properties

NASA Technical Reports Server (NTRS)

Querin, Joseph A.; Schneider, Judy A.

2008-01-01

In this study, flat panels of AA2219-T87 were friction stir welded (FSWed) using weld tools with tapered pins The three pin geometries of the weld tools included: 0 (straight cylinder), 30 , and 60 angles on the frustum. For each weld tool geometry, the FSW process parameters were optimized to eliminate defects. A constant heat input was maintained while varying the process parameters of spindle rpm and travel speed. This provided a constant heat input for each FSW weld panel while altering the hot working conditions imparted to the workpiece. The resulting mechanical properties were evaluated from tensile test results of the FSW joint.

SpaRibs Geometry Parameterization for Wings with Multiple Sections using Single Design

NASA Technical Reports Server (NTRS)

De, Shuvodeep; Jrad, Mohamed; Locatelli, Davide; Kapania, Rakesh K.; Baker, Myles; Pak, Chan-Gi

2017-01-01

The SpaRibs topology of an aircraft wing has a significant effect on its structural behavior and stability as well as the flutter performance. The development of additive manufacturing techniques like Electron Beam Free Form Fabrication (EBF3) has made it feasible to manufacture aircraft wings with curvilinear spars, ribs (SpaRibs) and stiffeners. In this article a new global-local optimization framework for wing with multiple sections using curvilinear SpaRibs is described. A single design space is used to parameterize the SpaRibs geometry. This method has been implemented using MSC-PATRAN to create a broad range of SpaRibs topologies using limited number of parameters. It ensures C0 and C1 continuities in SpaRibs geometry at the junction of two wing sections with airfoil thickness gradient discontinuity as well as mesh continuity between all structural components. This method is advantageous in complex multi-disciplinary optimization due to its potential to reduce the number of design variables. For the global-local optimization the local panels are generated by an algorithm which is totally based on a set algebra on the connectivity matrix data. The great advantage of this method is that it is completely independent of the coordinates of the nodes of the finite element model. It is also independent of the order in which the elements are distributed in the FEM. The code is verified by optimizing of the CRM Baseline model at trim condition at Mach number equal to 0.85 for five different angle of attack (-2deg, 0deg,2deg,4deg and 6deg). The final weight of the wing is 19,090.61 lb. This value is comparable to that obtained by Qiang et al. 6 (19,269 lb).

Black silicon solar cell: analysis optimization and evolution towards a thinner and flexible future.

PubMed

Roy, Arijit Bardhan; Dhar, Arup; Choudhuri, Mrinmoyee; Das, Sonali; Hossain, S Minhaz; Kundu, Avra

2016-07-29

Analysis and optimization of silicon nano-structured geometry (black silicon) for photovoltaic applications has been reported. It is seen that a unique class of geometry: micro-nanostructure has the potential to find a balance between the conflicting interests of reduced reflection for wide angles of incidence, reduced surface area enhancement due to the nano-structuring of the substrate and reduced material wastage due to the etching of the silicon substrate to realize the geometry itself. It is established that even optimally designed micro-nanostructures would not be useful for conventional wafer based approaches. The work presents computational studies on how such micro-nanostructures are more potent for future ultra-thin monocrystalline silicon absorbers. For such ultra-thin absorbers, the optimally designed micro-nanostructures provide additional advantages of advanced light management capabilities as it behaves as a lossy 2D photonic crystal making the physically thin absorber optically thick along with the ability to collect photo-generated carriers orthogonal to the direction of light (radial junction) for unified photon-electron harvesting. Most significantly, the work answers the key question on how thin the monocrystalline solar absorber should be so that optimum micro-nanostructure would be able to harness the incident photons ensuring proper collection so as to reach the well-known Shockley-Queisser limit of solar cells. Flexible ultra-thin monocrystalline silicon solar cells have been fabricated using nanosphere lithography and MacEtch technique along with a synergistic association of crystalline and amorphous silicon technologies to demonstrate its physical and technological flexibilities. The outcomes are relevant so that nanotechnology may be seamlessly integrated into the technology roadmap of monocrystalline silicon solar cells as the silicon thickness should be significantly reduced without compromising the efficiency within the next decade.

a Statistical Analysis on the System Performance of a Bluetooth Low Energy Indoor Positioning System in a 3d Environment

NASA Astrophysics Data System (ADS)

Haagmans, G. G.; Verhagen, S.; Voûte, R. L.; Verbree, E.

2017-09-01

Since GPS tends to fail for indoor positioning purposes, alternative methods like indoor positioning systems (IPS) based on Bluetooth low energy (BLE) are developing rapidly. Generally, IPS are deployed in environments covered with obstacles such as furniture, walls, people and electronics influencing the signal propagation. The major factor influencing the system performance and to acquire optimal positioning results is the geometry of the beacons. The geometry of the beacons is limited to the available infrastructure that can be deployed (number of beacons, basestations and tags), which leads to the following challenge: Given a limited number of beacons, where should they be placed in a specified indoor environment, such that the geometry contributes to optimal positioning results? This paper aims to propose a statistical model that is able to select the optimal configuration that satisfies the user requirements in terms of precision. The model requires the definition of a chosen 3D space (in our case 7 × 10 × 6 meter), number of beacons, possible user tag locations and a performance threshold (e.g. required precision). For any given set of beacon and receiver locations, the precision, internal- and external reliability can be determined on forehand. As validation, the modeled precision has been compared with observed precision results. The measurements have been performed with an IPS of BlooLoc at a chosen set of user tag locations for a given geometric configuration. Eventually, the model is able to select the optimal geometric configuration out of millions of possible configurations based on a performance threshold (e.g. required precision).

Practical implementation of tetrahedral mesh reconstruction in emission tomography

PubMed Central

Boutchko, R.; Sitek, A.; Gullberg, G. T.

2014-01-01

This paper presents a practical implementation of image reconstruction on tetrahedral meshes optimized for emission computed tomography with parallel beam geometry. Tetrahedral mesh built on a point cloud is a convenient image representation method, intrinsically three-dimensional and with a multi-level resolution property. Image intensities are defined at the mesh nodes and linearly interpolated inside each tetrahedron. For the given mesh geometry, the intensities can be computed directly from tomographic projections using iterative reconstruction algorithms with a system matrix calculated using an exact analytical formula. The mesh geometry is optimized for a specific patient using a two stage process. First, a noisy image is reconstructed on a finely-spaced uniform cloud. Then, the geometry of the representation is adaptively transformed through boundary-preserving node motion and elimination. Nodes are removed in constant intensity regions, merged along the boundaries, and moved in the direction of the mean local intensity gradient in order to provide higher node density in the boundary regions. Attenuation correction and detector geometric response are included in the system matrix. Once the mesh geometry is optimized, it is used to generate the final system matrix for ML-EM reconstruction of node intensities and for visualization of the reconstructed images. In dynamic PET or SPECT imaging, the system matrix generation procedure is performed using a quasi-static sinogram, generated by summing projection data from multiple time frames. This system matrix is then used to reconstruct the individual time frame projections. Performance of the new method is evaluated by reconstructing simulated projections of the NCAT phantom and the method is then applied to dynamic SPECT phantom and patient studies and to a dynamic microPET rat study. Tetrahedral mesh-based images are compared to the standard voxel-based reconstruction for both high and low signal-to-noise ratio projection datasets. The results demonstrate that the reconstructed images represented as tetrahedral meshes based on point clouds offer image quality comparable to that achievable using a standard voxel grid while allowing substantial reduction in the number of unknown intensities to be reconstructed and reducing the noise. PMID:23588373

Practical implementation of tetrahedral mesh reconstruction in emission tomography

NASA Astrophysics Data System (ADS)

Boutchko, R.; Sitek, A.; Gullberg, G. T.

2013-05-01

This paper presents a practical implementation of image reconstruction on tetrahedral meshes optimized for emission computed tomography with parallel beam geometry. Tetrahedral mesh built on a point cloud is a convenient image representation method, intrinsically three-dimensional and with a multi-level resolution property. Image intensities are defined at the mesh nodes and linearly interpolated inside each tetrahedron. For the given mesh geometry, the intensities can be computed directly from tomographic projections using iterative reconstruction algorithms with a system matrix calculated using an exact analytical formula. The mesh geometry is optimized for a specific patient using a two stage process. First, a noisy image is reconstructed on a finely-spaced uniform cloud. Then, the geometry of the representation is adaptively transformed through boundary-preserving node motion and elimination. Nodes are removed in constant intensity regions, merged along the boundaries, and moved in the direction of the mean local intensity gradient in order to provide higher node density in the boundary regions. Attenuation correction and detector geometric response are included in the system matrix. Once the mesh geometry is optimized, it is used to generate the final system matrix for ML-EM reconstruction of node intensities and for visualization of the reconstructed images. In dynamic PET or SPECT imaging, the system matrix generation procedure is performed using a quasi-static sinogram, generated by summing projection data from multiple time frames. This system matrix is then used to reconstruct the individual time frame projections. Performance of the new method is evaluated by reconstructing simulated projections of the NCAT phantom and the method is then applied to dynamic SPECT phantom and patient studies and to a dynamic microPET rat study. Tetrahedral mesh-based images are compared to the standard voxel-based reconstruction for both high and low signal-to-noise ratio projection datasets. The results demonstrate that the reconstructed images represented as tetrahedral meshes based on point clouds offer image quality comparable to that achievable using a standard voxel grid while allowing substantial reduction in the number of unknown intensities to be reconstructed and reducing the noise.

MO-F-CAMPUS-T-01: Radiosurgery of Multiple Brain Metastases with Single-Isocenter VMAT: Optimizing Treatment Geometry to Reduce Normal Brain Dose

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Q; Snyder, K; Liu, C

Purpose: To develop an optimization algorithm to reduce normal brain dose by optimizing couch and collimator angles for single isocenter multiple targets treatment of stereotactic radiosurgery. Methods: Three metastatic brain lesions were retrospectively planned using single-isocenter volumetric modulated arc therapy (VMAT). Three matrices were developed to calculate the projection of each lesion on Beam’s Eye View (BEV) by the rotating couch, collimator and gantry respectively. The island blocking problem was addressed by computing the total area of open space between any two lesions with shared MLC leaf pairs. The couch and collimator angles resulting in the smallest open areas weremore » the optimized angles for each treatment arc. Two treatment plans with and without couch and collimator angle optimization were developed using the same objective functions and to achieve 99% of each target volume receiving full prescription dose of 18Gy. Plan quality was evaluated by calculating each target’s Conformity Index (CI), Gradient Index (GI), and Homogeneity index (HI), and absolute volume of normal brain V8Gy, V10Gy, V12Gy, and V14Gy. Results: Using the new couch/collimator optimization strategy, dose to normal brain tissue was reduced substantially. V8, V10, V12, and V14 decreased by 2.3%, 3.6%, 3.5%, and 6%, respectively. There were no significant differences in the conformity index, gradient index, and homogeneity index between two treatment plans with and without the new optimization algorithm. Conclusion: We have developed a solution to the island blocking problem in delivering radiation to multiple brain metastases with shared isocenter. Significant reduction in dose to normal brain was achieved by using optimal couch and collimator angles that minimize total area of open space between any of the two lesions with shared MLC leaf pairs. This technique has been integrated into Eclipse treatment system using scripting API.« less

A feasibility study: Selection of a personalized radiotherapy fractionation schedule using spatiotemporal optimization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Minsun, E-mail: mk688@uw.edu; Stewart, Robert D.; Phillips, Mark H.

2015-11-15

Purpose: To investigate the impact of using spatiotemporal optimization, i.e., intensity-modulated spatial optimization followed by fractionation schedule optimization, to select the patient-specific fractionation schedule that maximizes the tumor biologically equivalent dose (BED) under dose constraints for multiple organs-at-risk (OARs). Methods: Spatiotemporal optimization was applied to a variety of lung tumors in a phantom geometry using a range of tumor sizes and locations. The optimal fractionation schedule for a patient using the linear-quadratic cell survival model depends on the tumor and OAR sensitivity to fraction size (α/β), the effective tumor doubling time (T{sub d}), and the size and location of tumormore » target relative to one or more OARs (dose distribution). The authors used a spatiotemporal optimization method to identify the optimal number of fractions N that maximizes the 3D tumor BED distribution for 16 lung phantom cases. The selection of the optimal fractionation schedule used equivalent (30-fraction) OAR constraints for the heart (D{sub mean} ≤ 45 Gy), lungs (D{sub mean} ≤ 20 Gy), cord (D{sub max} ≤ 45 Gy), esophagus (D{sub max} ≤ 63 Gy), and unspecified tissues (D{sub 05} ≤ 60 Gy). To assess plan quality, the authors compared the minimum, mean, maximum, and D{sub 95} of tumor BED, as well as the equivalent uniform dose (EUD) for optimized plans to conventional intensity-modulated radiation therapy plans prescribing 60 Gy in 30 fractions. A sensitivity analysis was performed to assess the effects of T{sub d} (3–100 days), tumor lag-time (T{sub k} = 0–10 days), and the size of tumors on optimal fractionation schedule. Results: Using an α/β ratio of 10 Gy, the average values of tumor max, min, mean BED, and D{sub 95} were up to 19%, 21%, 20%, and 19% larger than those from conventional prescription, depending on T{sub d} and T{sub k} used. Tumor EUD was up to 17% larger than the conventional prescription. For fast proliferating tumors with T{sub d} less than 10 days, there was no significant increase in tumor BED but the treatment course could be shortened without a loss in tumor BED. The improvement in the tumor mean BED was more pronounced with smaller tumors (p-value = 0.08). Conclusions: Spatiotemporal optimization of patient plans has the potential to significantly improve local tumor control (larger BED/EUD) of patients with a favorable geometry, such as smaller tumors with larger distances between the tumor target and nearby OAR. In patients with a less favorable geometry and for fast growing tumors, plans optimized using spatiotemporal optimization and conventional (spatial-only) optimization are equivalent (negligible differences in tumor BED/EUD). However, spatiotemporal optimization yields shorter treatment courses than conventional spatial-only optimization. Personalized, spatiotemporal optimization of treatment schedules can increase patient convenience and help with the efficient allocation of clinical resources. Spatiotemporal optimization can also help identify a subset of patients that might benefit from nonconventional (large dose per fraction) treatments that are ineligible for the current practice of stereotactic body radiation therapy.« less

Propeller performance analysis and multidisciplinary optimization using a genetic algorithm

NASA Astrophysics Data System (ADS)

Burger, Christoph

A propeller performance analysis program has been developed and integrated into a Genetic Algorithm for design optimization. The design tool will produce optimal propeller geometries for a given goal, which includes performance and/or acoustic signature. A vortex lattice model is used for the propeller performance analysis and a subsonic compact source model is used for the acoustic signature determination. Compressibility effects are taken into account with the implementation of Prandtl-Glauert domain stretching. Viscous effects are considered with a simple Reynolds number based model to account for the effects of viscosity in the spanwise direction. An empirical flow separation model developed from experimental lift and drag coefficient data of a NACA 0012 airfoil is included. The propeller geometry is generated using a recently introduced Class/Shape function methodology to allow for efficient use of a wide design space. Optimizing the angle of attack, the chord, the sweep and the local airfoil sections, produced blades with favorable tradeoffs between single and multiple point optimizations of propeller performance and acoustic noise signatures. Optimizations using a binary encoded IMPROVE(c) Genetic Algorithm (GA) and a real encoded GA were obtained after optimization runs with some premature convergence. The newly developed real encoded GA was used to obtain the majority of the results which produced generally better convergence characteristics when compared to the binary encoded GA. The optimization trade-offs show that single point optimized propellers have favorable performance, but circulation distributions were less smooth when compared to dual point or multiobjective optimizations. Some of the single point optimizations generated propellers with proplets which show a loading shift to the blade tip region. When noise is included into the objective functions some propellers indicate a circulation shift to the inboard sections of the propeller as well as a reduction in propeller diameter. In addition the propeller number was increased in some optimizations to reduce the acoustic blade signature.

Excess electron localization in solvated DNA bases.

PubMed

Smyth, Maeve; Kohanoff, Jorge

2011-06-10

We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.

Excess Electron Localization in Solvated DNA Bases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smyth, Maeve; Kohanoff, Jorge

2011-06-10

We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.

Improved 2-D resistivity imaging of features in covered karst terrain with arrays of implanted electrodes

NASA Astrophysics Data System (ADS)

Kiflu, H. G.; Kruse, S. E.; Harro, D.; Loke, M. H.; Wilkinson, P. B.

2013-12-01

Electrical resistivity tomography is commonly used to identify geologic features associated with sinkhole formation. In covered karst terrain, however, it can be difficult to resolve the depth to top of limestone with this method. This is due to the fact that array lengths, and hence depth of resolution, are often limited by residential or commercial lot dimensions in urban environments. Furthermore, the sediments mantling the limestone are often clay-rich and highly conductive. The resistivity method has limited sensitivity to resistive zones beneath conductive zones. This sensitivity can be improved significantly with electrodes implanted at depth in the cover sediments near the top of limestone. An array of deep electrodes is installed with direct push technology in the karst cover. When combined with a surface array in which each surface electrode is underlain by a deep electrode, the array geometry is similar to a borehole array turned on its side. This method, called the Multi-Electrode Resistivity Implant Technique (MERIT), offers the promise of significantly improved resolution of epikarst and cover collapse development zones in the overlying sediment, the limestone or at the sediment-bedrock interface in heterogeneous karst environments. With a non-traditional array design, the question of optimal array geometries arises. Optimizing array geometries is complicated by the fact that many plausible 4-electrode readings will produce negative apparent resistivity values, even in homogeneous terrain. Negative apparent resistivities cannot be used in inversions based on the logarithm of the apparent resistivity. New algorithms for seeking optimal array geometries have been developed by modifying the 'Compare R' method of Wilkinson and Loke. The optimized arrays show significantly improved resolution over basic arrays adapted from traditional 2D surface geometries. Several MERIT case study surveys have been conducted in covered karst in west-central Florida, with 28-electrode arrays with electrodes 2-5 meters apart, and the deep arrays buried at 4-8 meters depth. Ground penetrating radar surveys, SPT borings and coring data provide selected 'ground truthing'. The case studies show that inclusion of the deep electrode array permits karst features such as undulations at the top of limestone and raveling zones within surficial sediments to be imaged. These features are not accessible from surface arrays with equivalent surface footprints. The method also has better resolution at depth at the ends of the lines, where surface arrays are typically plotted with a trapezoidal truncation due to poor resolution at the lower corners of the profile.

Radar antenna pointing for optimized signal to noise ratio.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doerry, Armin Walter; Marquette, Brandeis

2013-01-01

The Signal-to-Noise Ratio (SNR) of a radar echo signal will vary across a range swath, due to spherical wavefront spreading, atmospheric attenuation, and antenna beam illumination. The antenna beam illumination will depend on antenna pointing. Calculations of geometry are complicated by the curved earth, and atmospheric refraction. This report investigates optimizing antenna pointing to maximize the minimum SNR across the range swath.

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.

PubMed

Erba, Alessandro; Caglioti, Dominique; Zicovich-Wilson, Claudio Marcelo; Dovesi, Roberto

2017-02-15

Two alternative approaches for the quantum-mechanical calculation of the nuclear-relaxation term of elastic and piezoelectric tensors of crystalline materials are illustrated and their computational aspects discussed: (i) a numerical approach based on the geometry optimization of atomic positions at strained lattice configurations and (ii) a quasi-analytical approach based on the evaluation of the force- and displacement-response internal-strain tensors as combined with the interatomic force-constant matrix. The two schemes are compared both as regards their computational accuracy and performance. The latter approach, not being affected by the many numerical parameters and procedures of a typical quasi-Newton geometry optimizer, constitutes a more reliable and robust mean to the evaluation of such properties, at a reduced computational cost for most crystalline systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Mechanics of Suture Joints

NASA Astrophysics Data System (ADS)

Li, Yaning; Song, Juha; Ortiz, Christine; Boyce, Mary; Ortiz Group/DMSE/MIT Team; Boyce Group/ME/MIT Team

2011-03-01

Biological sutures are joints which connect two stiff skeletal or skeletal-like components. These joints possess a wavy geometry with a thin organic layer providing adhesion. Examples of biological sutures include mammalian skulls, the pelvic assembly of the armored fish Gasterosteus aculeatus (the three-spined stickleback), and the suture joints in the shell of the red-eared slider turtle. Biological sutures allow for movement and compliance, control stress concentrations, transmit loads, reduce fatigue stress and absorb energy. In this investigation, the mechanics of the role of suture geometry in providing a naturally optimized joint is explored. In particular, analytical and numerical micromechanical models of the suture joint are constructed. The anisotropic mechanical stiffness and strength are studied as a function of suture wavelength, amplitude and the material properties of the skeletal and organic components, revealing key insights into the optimized nature of these ubiquitous natural joints.

WE-EF-207-03: Design and Optimization of a CBCT Head Scanner for Detection of Acute Intracranial Hemorrhage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, J; Sisniega, A; Zbijewski, W

Purpose: To design a dedicated x-ray cone-beam CT (CBCT) system suitable to deployment at the point-of-care and offering reliable detection of acute intracranial hemorrhage (ICH), traumatic brain injury (TBI), stroke, and other head and neck injuries. Methods: A comprehensive task-based image quality model was developed to guide system design and optimization of a prototype head scanner suitable to imaging of acute TBI and ICH. Previously reported models were expanded to include the effects of x-ray scatter correction necessary for detection of low contrast ICH and the contribution of bit depth (digitization noise) to imaging performance. Task-based detectablity index provided themore » objective function for optimization of system geometry, x-ray source, detector type, anti-scatter grid, and technique at 10–25 mGy dose. Optimal characteristics were experimentally validated using a custom head phantom with 50 HU contrast ICH inserts imaged on a CBCT imaging bench allowing variation of system geometry, focal spot size, detector, grid selection, and x-ray technique. Results: The model guided selection of system geometry with a nominal source-detector distance 1100 mm and optimal magnification of 1.50. Focal spot size ∼0.6 mm was sufficient for spatial resolution requirements in ICH detection. Imaging at 90 kVp yielded the best tradeoff between noise and contrast. The model provided quantitation of tradeoffs between flat-panel and CMOS detectors with respect to electronic noise, field of view, and readout speed required for imaging of ICH. An anti-scatter grid was shown to provide modest benefit in conjunction with post-acquisition scatter correction. Images of the head phantom demonstrate visualization of millimeter-scale simulated ICH. Conclusions: Performance consistent with acute TBI and ICH detection is feasible with model-based system design and robust artifact correction in a dedicated head CBCT system. Further improvements can be achieved with incorporation of model-based iterative reconstruction techniques also within the scope of the task-based optimization framework. David Foos and Xiaohui Wang are employees of Carestream Health.« less

Obtaining manufactured geometries of deep-drawn components through a model updating procedure using geometric shape parameters

NASA Astrophysics Data System (ADS)

Balla, Vamsi Krishna; Coox, Laurens; Deckers, Elke; Plyumers, Bert; Desmet, Wim; Marudachalam, Kannan

2018-01-01

The vibration response of a component or system can be predicted using the finite element method after ensuring numerical models represent realistic behaviour of the actual system under study. One of the methods to build high-fidelity finite element models is through a model updating procedure. In this work, a novel model updating method of deep-drawn components is demonstrated. Since the component is manufactured with a high draw ratio, significant deviations in both profile and thickness distributions occurred in the manufacturing process. A conventional model updating, involving Young's modulus, density and damping ratios, does not lead to a satisfactory match between simulated and experimental results. Hence a new model updating process is proposed, where geometry shape variables are incorporated, by carrying out morphing of the finite element model. This morphing process imitates the changes that occurred during the deep drawing process. An optimization procedure that uses the Global Response Surface Method (GRSM) algorithm to maximize diagonal terms of the Modal Assurance Criterion (MAC) matrix is presented. This optimization results in a more accurate finite element model. The advantage of the proposed methodology is that the CAD surface of the updated finite element model can be readily obtained after optimization. This CAD model can be used for carrying out analysis, as it represents the manufactured part more accurately. Hence, simulations performed using this updated model with an accurate geometry, will therefore yield more reliable results.

Full-Carpet Design of a Low-Boom Demonstrator Concept

NASA Technical Reports Server (NTRS)

Ordaz, Irian; Wintzer, Mathias; Rallabhandi, Sriram K.

2015-01-01

The Cart3D adjoint-based design framework is used to mitigate the undesirable o -track sonic boom properties of a demonstrator concept designed for low-boom directly under the flight path. First, the requirements of a Cart3D design mesh are determined using a high-fidelity mesh adapted to minimize the discretization error of the CFD analysis. Low-boom equivalent area targets are then generated at the under-track and one off-track azimuthal position for the baseline configuration. The under-track target is generated using a trim- feasible low-boom target generation process, ensuring that the final design is not only low-boom, but also trimmed at the specified flight condition. The o -track equivalent area target is generated by minimizing the A-weighted loudness using an efficient adjoint-based approach. The configuration outer mold line is then parameterized and optimized to match the off-body pressure distributions prescribed by the low-boom targets. The numerical optimizer uses design gradients which are calculated using the Cart3D adjoint- based design capability. Optimization constraints are placed on the geometry to satisfy structural feasibility. The low-boom properties of the final design are verified using the adaptive meshing approach. This analysis quantifies the error associated with the CFD mesh that is used for design. Finally, an alternate mesh construction and target positioning approach offering greater computational efficiency is demonstrated and verified.

Simulative design and process optimization of the two-stage stretch-blow molding process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hopmann, Ch.; Rasche, S.; Windeck, C.

2015-05-22

The total production costs of PET bottles are significantly affected by the costs of raw material. Approximately 70 % of the total costs are spent for the raw material. Therefore, stretch-blow molding industry intends to reduce the total production costs by an optimized material efficiency. However, there is often a trade-off between an optimized material efficiency and required product properties. Due to a multitude of complex boundary conditions, the design process of new stretch-blow molded products is still a challenging task and is often based on empirical knowledge. Application of current CAE-tools supports the design process by reducing development timemore » and costs. This paper describes an approach to determine optimized preform geometry and corresponding process parameters iteratively. The wall thickness distribution and the local stretch ratios of the blown bottle are calculated in a three-dimensional process simulation. Thereby, the wall thickness distribution is correlated with an objective function and preform geometry as well as process parameters are varied by an optimization algorithm. Taking into account the correlation between material usage, process history and resulting product properties, integrative coupled simulation steps, e.g. structural analyses or barrier simulations, are performed. The approach is applied on a 0.5 liter PET bottle of Krones AG, Neutraubling, Germany. The investigations point out that the design process can be supported by applying this simulative optimization approach. In an optimization study the total bottle weight is reduced from 18.5 g to 15.5 g. The validation of the computed results is in progress.« less

Simulative design and process optimization of the two-stage stretch-blow molding process

NASA Astrophysics Data System (ADS)

Hopmann, Ch.; Rasche, S.; Windeck, C.

2015-05-01

The total production costs of PET bottles are significantly affected by the costs of raw material. Approximately 70 % of the total costs are spent for the raw material. Therefore, stretch-blow molding industry intends to reduce the total production costs by an optimized material efficiency. However, there is often a trade-off between an optimized material efficiency and required product properties. Due to a multitude of complex boundary conditions, the design process of new stretch-blow molded products is still a challenging task and is often based on empirical knowledge. Application of current CAE-tools supports the design process by reducing development time and costs. This paper describes an approach to determine optimized preform geometry and corresponding process parameters iteratively. The wall thickness distribution and the local stretch ratios of the blown bottle are calculated in a three-dimensional process simulation. Thereby, the wall thickness distribution is correlated with an objective function and preform geometry as well as process parameters are varied by an optimization algorithm. Taking into account the correlation between material usage, process history and resulting product properties, integrative coupled simulation steps, e.g. structural analyses or barrier simulations, are performed. The approach is applied on a 0.5 liter PET bottle of Krones AG, Neutraubling, Germany. The investigations point out that the design process can be supported by applying this simulative optimization approach. In an optimization study the total bottle weight is reduced from 18.5 g to 15.5 g. The validation of the computed results is in progress.

Frequencies and Flutter Speed Estimation for Damaged Aircraft Wing Using Scaled Equivalent Plate Analysis

NASA Technical Reports Server (NTRS)

Krishnamurthy, Thiagarajan

2010-01-01

Equivalent plate analysis is often used to replace the computationally expensive finite element analysis in initial design stages or in conceptual design of aircraft wing structures. The equivalent plate model can also be used to design a wind tunnel model to match the stiffness characteristics of the wing box of a full-scale aircraft wing model while satisfying strength-based requirements An equivalent plate analysis technique is presented to predict the static and dynamic response of an aircraft wing with or without damage. First, a geometric scale factor and a dynamic pressure scale factor are defined to relate the stiffness, load and deformation of the equivalent plate to the aircraft wing. A procedure using an optimization technique is presented to create scaled equivalent plate models from the full scale aircraft wing using geometric and dynamic pressure scale factors. The scaled models are constructed by matching the stiffness of the scaled equivalent plate with the scaled aircraft wing stiffness. It is demonstrated that the scaled equivalent plate model can be used to predict the deformation of the aircraft wing accurately. Once the full equivalent plate geometry is obtained, any other scaled equivalent plate geometry can be obtained using the geometric scale factor. Next, an average frequency scale factor is defined as the average ratio of the frequencies of the aircraft wing to the frequencies of the full-scaled equivalent plate. The average frequency scale factor combined with the geometric scale factor is used to predict the frequency response of the aircraft wing from the scaled equivalent plate analysis. A procedure is outlined to estimate the frequency response and the flutter speed of an aircraft wing from the equivalent plate analysis using the frequency scale factor and geometric scale factor. The equivalent plate analysis is demonstrated using an aircraft wing without damage and another with damage. Both of the problems show that the scaled equivalent plate analysis can be successfully used to predict the frequencies and flutter speed of a typical aircraft wing.

Solar Thermal Concept Evaluation

NASA Technical Reports Server (NTRS)

Hawk, Clark W.; Bonometti, Joseph A.

1995-01-01

Concentrated solar thermal energy can be utilized in a variety of high temperature applications for both terrestrial and space environments. In each application, knowledge of the collector and absorber's heat exchange interaction is required. To understand this coupled mechanism, various concentrator types and geometries, as well as, their relationship to the physical absorber mechanics were investigated. To conduct experimental tests various parts of a 5,000 watt, thermal concentrator, facility were made and evaluated. This was in anticipation at a larger NASA facility proposed for construction. Although much of the work centered on solar thermal propulsion for an upper stage (less than one pound thrust range), the information generated and the facility's capabilities are applicable to material processing, power generation and similar uses. The numerical calculations used to design the laboratory mirror and the procedure for evaluating other solar collectors are presented here. The mirror design is based on a hexagonal faceted system, which uses a spherical approximation to the parabolic surface. The work began with a few two dimensional estimates and continued with a full, three dimensional, numerical algorithm written in FORTRAN code. This was compared to a full geometry, ray trace program, BEAM 4, which optimizes the curvatures, based on purely optical considerations. Founded on numerical results, the characteristics of a faceted concentrator were construed. The numerical methodologies themselves were evaluated and categorized. As a result, the three-dimensional FORTRAN code was the method chosen to construct the mirrors, due to its overall accuracy and superior results to the ray trace program. This information is being used to fabricate and subsequently, laser map the actual mirror surfaces. Evaluation of concentrator mirrors, thermal applications and scaling the results of the 10 foot diameter mirror to a much larger concentrator, were studied. Evaluations, recommendations and pit falls regarding the structure, materials and facility design are presented.

Optimization of digital breast tomosynthesis (DBT) acquisition parameters for human observers: effect of reconstruction algorithms

NASA Astrophysics Data System (ADS)

Zeng, Rongping; Badano, Aldo; Myers, Kyle J.

2017-04-01

We showed in our earlier work that the choice of reconstruction methods does not affect the optimization of DBT acquisition parameters (angular span and number of views) using simulated breast phantom images in detecting lesions with a channelized Hotelling observer (CHO). In this work we investigate whether the model-observer based conclusion is valid when using humans to interpret images. We used previously generated DBT breast phantom images and recruited human readers to find the optimal geometry settings associated with two reconstruction algorithms, filtered back projection (FBP) and simultaneous algebraic reconstruction technique (SART). The human reader results show that image quality trends as a function of the acquisition parameters are consistent between FBP and SART reconstructions. The consistent trends confirm that the optimization of DBT system geometry is insensitive to the choice of reconstruction algorithm. The results also show that humans perform better in SART reconstructed images than in FBP reconstructed images. In addition, we applied CHOs with three commonly used channel models, Laguerre-Gauss (LG) channels, square (SQR) channels and sparse difference-of-Gaussian (sDOG) channels. We found that LG channels predict human performance trends better than SQR and sDOG channel models for the task of detecting lesions in tomosynthesis backgrounds. Overall, this work confirms that the choice of reconstruction algorithm is not critical for optimizing DBT system acquisition parameters.

Simulated and Experimental Damping Properties of a SMA/Fiber Glass Laminated Composite

NASA Astrophysics Data System (ADS)

Arnaboldi, S.; Bassani, P.; Biffi, C. A.; Tuissi, A.; Carnevale, M.; Lecis, N.; Loconte, A.; Previtali, B.

2011-07-01

In this article, an advanced laminated composite is developed, combining the high damping properties of shape memory alloy (SMA) with mechanical properties and light weight of a glass-fiber reinforced polymer. The composite is formed by stacking a glass-fiber reinforced epoxy core between two thin patterned strips of SMA alloy, and two further layers of fiber-glass reinforced epoxy. The bars of the laminated composite were assembled and cured in autoclave. The patterning was designed to enhance the interface adhesion between matrix and SMA inserts and optimally exploit the damping capacity of the SMA thin ribbons. The patterned ribbons of the SMA alloy were cut by means of a pulsed fiber laser source. Damping properties at different amplitudes on full scale samples were investigated at room temperature with a universal testing machine through dynamic tension tests, while temperature dependence was investigated by dynamic mechanical analyses (DMA) on smaller samples. Experimental results were used in conjunction with FEM analysis to optimize the geometry of the inserts. Experimental decay tests on the laminated composite have been carried out to identify the adimensional damping value related to their first flexural mode.

Design principles for morphologies of antireflection patterns for solar absorbing applications.

PubMed

Moon, Yoon-Jong; Na, Jin-Young; Kim, Sun-Kyung

2015-07-01

Two-dimensional surface texturing is a widespread technology for imparting broadband antireflection, yet its design rules are not completely understood. The dependence of the reflectance spectrum of a periodically patterned glass film on various structural parameters (e.g., pitch, height, shape, and fill factor) has been investigated by means of full-vectorial numerical simulations. An average weighted reflectivity accounting for the AM1.5G solar spectrum (λ=300-1000  nm) was sinusoidally modulated by a rod pattern's height, and was minimized for pitches of 400-600 nm. When a rationally optimized cone pattern was used, the average weighted reflectivity was less than 0.5%, for incident angles of up to 40° off normal. The broadband antireflection of a cone pattern was reproduced well by a graded refractive index film model corresponding to its geometry, with the addition of a diffraction effect resulting from its periodicity. The broadband antireflection ability of optimized cone patterns is not limited to the glass material, but rather is generically applicable to other semiconductor materials, including Si and GaAs. The design rules developed herein represent a key step in the development of light-absorbing devices, such as solar cells.

Optimization of biodiesel production in a hydrodynamic cavitation reactor using used frying oil.

PubMed

Ghayal, Dyneshwar; Pandit, Aniruddha B; Rathod, Virendra K

2013-01-01

The present work demonstrates the application of a hydrodynamic cavitation reactor for the synthesis of biodiesel with used frying oil as a feedstock. The synthesis involved the transesterification of used frying oil (UFO) with methanol in the presence of potassium hydroxide as a catalyst. The effect of geometry and upstream pressure of a cavitating orifice plate on the rate of transesterification reaction has been studied. It is observed that the micro level turbulence created by hydrodynamic cavitation somewhat overcomes the mass transfer limitations for triphasic transesterification reaction. The significant effects of upstream pressure on the rate of formation of methyl esters have been seen. It has been observed that flow geometry of orifice plate plays a crucial role in process intensification. With an optimized plate geometry of 2mm hole diameter and 25 holes, more than 95% of triglycerides have been converted to methyl esters in 10 min of reaction time with cavitational yield of 1.28 × 10(-3) (Grams of methyl esters produced per Joule of energy supplied). The potential of UFO to produce good quality methyl esters has been demonstrated. Copyright © 2012 Elsevier B.V. All rights reserved.

The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

PubMed

Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

2006-10-01

A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

Optical design of a robotic TV camera probe for minimally invasive abdominal surgery

NASA Astrophysics Data System (ADS)

Todaro, Susanna; He, Weiyi; Killinger, Dennis

2011-03-01

Minimally invasive techniques are a promising new field of surgery; however, they limit the surgeon's access points and maneuverability. In order to increase the number of access points in minimally invasive abdominal surgery, a proposed implantable medical probe braces to the abdominal wall and provides illumination and video signal. The probe is cylindrical, about 25 mm long and 10 mm in diameter. A ring of LEDs on the end of the probe illuminates the tissue, and the resulting image is focused onto an HD video detector. It was necessary to apply beam-shaping reflectors to collimate the light onto a small target area, to avoid illuminating areas not picked up by the video. These reflectors were designed and simulated using the optical ray tracing software TracePro. Two LED chip geometries and three types of reflector geometries were analyzed, and the parameters for each geometry were optimized. For the straight-edged reflectors, the intensity patterns and optimization were compared to experimental results. Although parabolic reflectors produced the best collimation, cone reflectors with a 20-degree half-angle produced significant collimation at a much cheaper price. This work was supported by NSF REU program (award No DMR-1004873).

The ITER ICRF Antenna Design with TOPICA

NASA Astrophysics Data System (ADS)

Milanesio, Daniele; Maggiora, Riccardo; Meneghini, Orso; Vecchi, Giuseppe

2007-11-01

TOPICA (Torino Polytechnic Ion Cyclotron Antenna) code is an innovative tool for the 3D/1D simulation of Ion Cyclotron Radio Frequency (ICRF), i.e. accounting for antennas in a realistic 3D geometry and with an accurate 1D plasma model [1]. The TOPICA code has been deeply parallelized and has been already proved to be a reliable tool for antennas design and performance prediction. A detailed analysis of the 24 straps ITER ICRF antenna geometry has been carried out, underlining the strong dependence and asymmetries of the antenna input parameters due to the ITER plasma response. We optimized the antenna array geometry dimensions to maximize loading, lower mutual couplings and mitigate sheath effects. The calculated antenna input impedance matrices are TOPICA results of a paramount importance for the tuning and matching system design. Electric field distributions have been also calculated and they are used as the main input for the power flux estimation tool. The designed optimized antenna is capable of coupling 20 MW of power to plasma in the 40 -- 55 MHz frequency range with a maximum voltage of 45 kV in the feeding coaxial cables. [1] V. Lancellotti et al., Nuclear Fusion, 46 (2006) S476-S499

Performance analysis and optimization of radiating fins with a step change in thickness and variable thermal conductivity by homotopy perturbation method

NASA Astrophysics Data System (ADS)

Arslanturk, Cihat

2011-02-01

Although tapered fins transfer more rate of heat per unit volume, they are not found in every practical application because of the difficulty in manufacturing and fabrications. Therefore, there is a scope to modify the geometry of a constant thickness fin in view of the less difficulty in manufacturing and fabrication as well as betterment of heat transfer rate per unit volume of the fin material. For the better utilization of fin material, it is proposed a modified geometry of new fin with a step change in thickness (SF) in the literature. In the present paper, the homotopy perturbation method has been used to evaluate the temperature distribution within the straight radiating fins with a step change in thickness and variable thermal conductivity. The temperature profile has an abrupt change in the temperature gradient where the step change in thickness occurs and thermal conductivity parameter describing the variation of thermal conductivity has an important role on the temperature profile and the heat transfer rate. The optimum geometry which maximizes the heat transfer rate for a given fin volume has been found. The derived condition of optimality gives an open choice to the designer.

Acoustic properties associated with rectangular geometry supersonic nozzles

NASA Technical Reports Server (NTRS)

Seiner, J. M.; Manning, J. C.; Ponton, M. K.

1986-01-01

Acoustic property experiments have been conducted to ascertain the behavior of rectangular geometry supersonic nozzles whose throat aspect ratios vary over a 2.0-7.6 range, and whose three partial sidewall geometries range from full to 75-percent cutback. The tests employed unheated air at static conditions for nozzle Mach numbers of 1.35-1.66. It is found that sonic fatigue failures are possible at certain partial sidewall geometries and high nozzle aspect ratios. Unlike axisymmetric supersonic nozzles, shock noise dominates both the rear and forward arc for throat aspect ratio cases greater than 5.6. Jet screech frequency was adequately predicted with a simple vortex sheel model.

Algorithms and analyses for stochastic optimization for turbofan noise reduction using parallel reduced-order modeling

NASA Astrophysics Data System (ADS)

Yang, Huanhuan; Gunzburger, Max

2017-06-01

Simulation-based optimization of acoustic liner design in a turbofan engine nacelle for noise reduction purposes can dramatically reduce the cost and time needed for experimental designs. Because uncertainties are inevitable in the design process, a stochastic optimization algorithm is posed based on the conditional value-at-risk measure so that an ideal acoustic liner impedance is determined that is robust in the presence of uncertainties. A parallel reduced-order modeling framework is developed that dramatically improves the computational efficiency of the stochastic optimization solver for a realistic nacelle geometry. The reduced stochastic optimization solver takes less than 500 seconds to execute. In addition, well-posedness and finite element error analyses of the state system and optimization problem are provided.

Understanding the On-Off Switching Mechanism in Cationic Tetravalent Group-V-Based Fluoride Molecular Sensors Using Orbital Analysis.

PubMed

Usui, Kosuke; Ando, Mikinori; Yokogawa, Daisuke; Irle, Stephan

2015-12-24

The precise control of on-off switching is essential to the design of ideal molecular sensors. To understand the switching mechanism theoretically, we selected as representative example a 9-anthryltriphenylstibonium cation, which was reported as a fluoride ion sensor. In this molecule, the first excited singlet state exhibits two minimum geometries, where one of them is emissive and the other one dark. The excited state at the geometry with bright emission is of π-π* character, whereas it is of π-σ* character at the "dark" geometry. Geometry changes in the excited state were identified by geometry optimization and partial potential energy surface (PES) mapping. We also studied Group V homologues of this molecule. A barrierless relaxation pathway after vertical excitation to the "dark" geometry was found for the Sb-containing compound on the excited-states PES, whereas barriers appear in the case of P and As. Molecular orbital analysis suggests that the σ* orbital of the antimony compound is stabilized along such relaxation and that the excited state changes its nature correspondingly. Our results indicate that the size of the central atom is crucial for the design of fluoride sensors with this ligand framework.

Geometric modeling of space-optimal unit-cell-based tissue engineering scaffolds

NASA Astrophysics Data System (ADS)

Rajagopalan, Srinivasan; Lu, Lichun; Yaszemski, Michael J.; Robb, Richard A.

2005-04-01

Tissue engineering involves regenerating damaged or malfunctioning organs using cells, biomolecules, and synthetic or natural scaffolds. Based on their intended roles, scaffolds can be injected as space-fillers or be preformed and implanted to provide mechanical support. Preformed scaffolds are biomimetic "trellis-like" structures which, on implantation and integration, act as tissue/organ surrogates. Customized, computer controlled, and reproducible preformed scaffolds can be fabricated using Computer Aided Design (CAD) techniques and rapid prototyping devices. A curved, monolithic construct with minimal surface area constitutes an efficient substrate geometry that promotes cell attachment, migration and proliferation. However, current CAD approaches do not provide such a biomorphic construct. We address this critical issue by presenting one of the very first physical realizations of minimal surfaces towards the construction of efficient unit-cell based tissue engineering scaffolds. Mask programmability, and optimal packing density of triply periodic minimal surfaces are used to construct the optimal pore geometry. Budgeted polygonization, and progressive minimal surface refinement facilitate the machinability of these surfaces. The efficient stress distributions, as deduced from the Finite Element simulations, favor the use of these scaffolds for orthopedic applications.

Control of minimum member size in parameter-free structural shape optimization by a medial axis approximation

NASA Astrophysics Data System (ADS)

Schmitt, Oliver; Steinmann, Paul

2018-06-01

We introduce a manufacturing constraint for controlling the minimum member size in structural shape optimization problems, which is for example of interest for components fabricated in a molding process. In a parameter-free approach, whereby the coordinates of the FE boundary nodes are used as design variables, the challenging task is to find a generally valid definition for the thickness of non-parametric geometries in terms of their boundary nodes. Therefore we use the medial axis, which is the union of all points with at least two closest points on the boundary of the domain. Since the effort for the exact computation of the medial axis of geometries given by their FE discretization highly increases with the number of surface elements we use the distance function instead to approximate the medial axis by a cloud of points. The approximation is demonstrated on three 2D examples. Moreover, the formulation of a minimum thickness constraint is applied to a sensitivity-based shape optimization problem of one 2D and one 3D model.

Automated Generation of Finite-Element Meshes for Aircraft Conceptual Design

NASA Technical Reports Server (NTRS)

Li, Wu; Robinson, Jay

2016-01-01

This paper presents a novel approach for automated generation of fully connected finite-element meshes for all internal structural components and skins of a given wing-body geometry model, controlled by a few conceptual-level structural layout parameters. Internal structural components include spars, ribs, frames, and bulkheads. Structural layout parameters include spar/rib locations in wing chordwise/spanwise direction and frame/bulkhead locations in longitudinal direction. A simple shell thickness optimization problem with two load conditions is used to verify versatility and robustness of the automated meshing process. The automation process is implemented in ModelCenter starting from an OpenVSP geometry and ending with a NASTRAN 200 solution. One subsonic configuration and one supersonic configuration are used for numerical verification. Two different structural layouts are constructed for each configuration and five finite-element meshes of different sizes are generated for each layout. The paper includes various comparisons of solutions of 20 thickness optimization problems, as well as discussions on how the optimal solutions are affected by the stress constraint bound and the initial guess of design variables.

Control of minimum member size in parameter-free structural shape optimization by a medial axis approximation

NASA Astrophysics Data System (ADS)

Schmitt, Oliver; Steinmann, Paul

2017-09-01

We introduce a manufacturing constraint for controlling the minimum member size in structural shape optimization problems, which is for example of interest for components fabricated in a molding process. In a parameter-free approach, whereby the coordinates of the FE boundary nodes are used as design variables, the challenging task is to find a generally valid definition for the thickness of non-parametric geometries in terms of their boundary nodes. Therefore we use the medial axis, which is the union of all points with at least two closest points on the boundary of the domain. Since the effort for the exact computation of the medial axis of geometries given by their FE discretization highly increases with the number of surface elements we use the distance function instead to approximate the medial axis by a cloud of points. The approximation is demonstrated on three 2D examples. Moreover, the formulation of a minimum thickness constraint is applied to a sensitivity-based shape optimization problem of one 2D and one 3D model.

Proxy functions for turbulent transport optimization of stellarators

NASA Astrophysics Data System (ADS)

Rorvig, Mordechai; Hegna, Chris; Mynick, Harry; Xanthopoulos, Pavlos

2012-10-01

The design freedom of toroidal confinement shaping suggests the possibility of optimizing the magnetic geometry for turbulent transport, particularly in stellarators. The framework for implementing such an optimization was recently established [1] using a proxy function as a measure of the ITG induced turbulent transport associated with a given geometry. Working in the framework of local 3-D equilibrium [2], we investigate the theory and implications of such proxy functions by analyzing the linear instability dependence on curvature and local shear, and the associated quasilinear transport estimates. Simple analytic models suggest the beneficial effect of local shear enters through polarization effects, which can be controlled by field torsion in small net current regimes. We test the proxy functions with local, electrostatic gyrokinetics calculations [3] of ITG modes for experimentally motivated local 3-D equilibria.[4pt] [1] H. E. Mynick, N. Pomphrey, and P. Xanthopoulos, Phys. Rev. Lett. 105, 095004 (2010).[0pt] [2] C. C. Hegna, Physics of Plasmas 7, 3921 (2000).[0pt] [3] F. Jenko, W. Dorland, M. Kotschenreuther, and B. N. Rogers, Physical Review Letters 7, 1904 (2000).

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

Computational characterization of HPGe detectors usable for a wide variety of source geometries by using Monte Carlo simulation and a multi-objective evolutionary algorithm

NASA Astrophysics Data System (ADS)

Guerra, J. G.; Rubiano, J. G.; Winter, G.; Guerra, A. G.; Alonso, H.; Arnedo, M. A.; Tejera, A.; Martel, P.; Bolivar, J. P.

2017-06-01

In this work, we have developed a computational methodology for characterizing HPGe detectors by implementing in parallel a multi-objective evolutionary algorithm, together with a Monte Carlo simulation code. The evolutionary algorithm is used for searching the geometrical parameters of a model of detector by minimizing the differences between the efficiencies calculated by Monte Carlo simulation and two reference sets of Full Energy Peak Efficiencies (FEPEs) corresponding to two given sample geometries, a beaker of small diameter laid over the detector window and a beaker of large capacity which wrap the detector. This methodology is a generalization of a previously published work, which was limited to beakers placed over the window of the detector with a diameter equal or smaller than the crystal diameter, so that the crystal mount cap (which surround the lateral surface of the crystal), was not considered in the detector model. The generalization has been accomplished not only by including such a mount cap in the model, but also using multi-objective optimization instead of mono-objective, with the aim of building a model sufficiently accurate for a wider variety of beakers commonly used for the measurement of environmental samples by gamma spectrometry, like for instance, Marinellis, Petris, or any other beaker with a diameter larger than the crystal diameter, for which part of the detected radiation have to pass through the mount cap. The proposed methodology has been applied to an HPGe XtRa detector, providing a model of detector which has been successfully verificated for different source-detector geometries and materials and experimentally validated using CRMs.

Regarding the optimization of O1-mode ECRH and the feasibility of EBW startup on NSTX-U

NASA Astrophysics Data System (ADS)

Lopez, N. A.; Poli, F. M.

2018-06-01

Recently published scenarios for fully non-inductive startup and operation on the National Spherical Torus eXperiment Upgrade (NSTX-U) (Menard et al 2012 Nucl. Fusion 52 083015) show Electron Cyclotron Resonance Heating (ECRH) as an important component in preparing a target plasma for efficient High Harmonic Fast Wave and Neutral Beam heating. The modeling of the propagation and absorption of EC waves in the evolving plasma is required to define the most effective window of operation, and to optimize the launcher geometry for maximal heating and current drive during this window. Here, we extend a previous optimization of O1-mode ECRH on NSTX-U to account for the full time-dependent performance of the ECRH using simulations performed with TRANSP. We find that the evolution of the density profile has a prominent role in the optimization by defining the time window of operation, which in certain cases may be a more important metric to compare launcher performance than the average power absorption. This feature cannot be captured by analysis on static profiles, and should be accounted for when optimizing ECRH on any device that operates near the cutoff density. Additionally, the utility of the electron Bernstein wave (EBW) in driving current and generating closed flux surfaces in the early startup phase has been demonstrated on a number of devices. Using standalone GENRAY simulations, we find that efficient EBW current drive is possible on NSTX-U if the injection angle is shifted below the midplane and aimed towards the top half of the vacuum vessel. However, collisional damping of the EBW is projected to be significant, in some cases accounting for up to 97% of the absorbed EBW power.

Trajectory optimization for dynamic couch rotation during volumetric modulated arc radiotherapy

NASA Astrophysics Data System (ADS)

Smyth, Gregory; Bamber, Jeffrey C.; Evans, Philip M.; Bedford, James L.

2013-11-01

Non-coplanar radiation beams are often used in three-dimensional conformal and intensity modulated radiotherapy to reduce dose to organs at risk (OAR) by geometric avoidance. In volumetric modulated arc radiotherapy (VMAT) non-coplanar geometries are generally achieved by applying patient couch rotations to single or multiple full or partial arcs. This paper presents a trajectory optimization method for a non-coplanar technique, dynamic couch rotation during VMAT (DCR-VMAT), which combines ray tracing with a graph search algorithm. Four clinical test cases (partial breast, brain, prostate only, and prostate and pelvic nodes) were used to evaluate the potential OAR sparing for trajectory-optimized DCR-VMAT plans, compared with standard coplanar VMAT. In each case, ray tracing was performed and a cost map reflecting the number of OAR voxels intersected for each potential source position was generated. The least-cost path through the cost map, corresponding to an optimal DCR-VMAT trajectory, was determined using Dijkstra’s algorithm. Results show that trajectory optimization can reduce dose to specified OARs for plans otherwise comparable to conventional coplanar VMAT techniques. For the partial breast case, the mean heart dose was reduced by 53%. In the brain case, the maximum lens doses were reduced by 61% (left) and 77% (right) and the globes by 37% (left) and 40% (right). Bowel mean dose was reduced by 15% in the prostate only case. For the prostate and pelvic nodes case, the bowel V50 Gy and V60 Gy were reduced by 9% and 45% respectively. Future work will involve further development of the algorithm and assessment of its performance over a larger number of cases in site-specific cohorts.

Regarding the optimization of O1-mode ECRH and the feasibility of EBW startup on NSTX-U

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lopez, Nicolas; Poli, Francesca M.

Recently published scenarios for fully non-inductive startup and operation on the National Spherical Torus eXperiment Upgrade (NSTX-U) [Menard J et al 2012 Nucl. Fusion 52 083015] show Electron Cyclotron Resonance Heating (ECRH) as an important component in preparing a target plasma for efficient High Harmonic Fast Wave and Neutral Beam heating. The modelling of the propagation and absorption of EC waves in the evolving plasma is required to define the most effective window of operation, and to optimize the launcher geometry for maximal heating and current drive during this window. Here in this paper, we extend a previous optimization ofmore » O1-mode ECRH on NSTX-U to account for the full time-dependent performance of the ECRH using simulations performed with TRANSP. We find that the evolution of the density profile has a prominent role in the optimization by defining the time window of operation, which in certain cases may be a more important metric to compare launcher performance than the average power absorption. This feature cannot be captured by analysis on static profiles, and should be accounted for when optimizing ECRH on any device that operates near the cutoff density. Additionally, the utility of the electron Bernstein wave (EBW) in driving current and generating closed flux surfaces in the early startup phase has been demonstrated on a number of devices. Using standalone GENRAY simulations, we find that efficient EBW current drive is possible on NSTX-U if the injection angle is shifted below the midplane and aimed towards the top half of the vacuum vessel. However, collisional damping of the EBW is projected to be significant, in some cases accounting for up to 97\\% of the absorbed EBW power.« less

Regarding the optimization of O1-mode ECRH and the feasibility of EBW startup on NSTX-U

DOE PAGES

Lopez, Nicolas; Poli, Francesca M.

2018-03-29

Recently published scenarios for fully non-inductive startup and operation on the National Spherical Torus eXperiment Upgrade (NSTX-U) [Menard J et al 2012 Nucl. Fusion 52 083015] show Electron Cyclotron Resonance Heating (ECRH) as an important component in preparing a target plasma for efficient High Harmonic Fast Wave and Neutral Beam heating. The modelling of the propagation and absorption of EC waves in the evolving plasma is required to define the most effective window of operation, and to optimize the launcher geometry for maximal heating and current drive during this window. Here in this paper, we extend a previous optimization ofmore » O1-mode ECRH on NSTX-U to account for the full time-dependent performance of the ECRH using simulations performed with TRANSP. We find that the evolution of the density profile has a prominent role in the optimization by defining the time window of operation, which in certain cases may be a more important metric to compare launcher performance than the average power absorption. This feature cannot be captured by analysis on static profiles, and should be accounted for when optimizing ECRH on any device that operates near the cutoff density. Additionally, the utility of the electron Bernstein wave (EBW) in driving current and generating closed flux surfaces in the early startup phase has been demonstrated on a number of devices. Using standalone GENRAY simulations, we find that efficient EBW current drive is possible on NSTX-U if the injection angle is shifted below the midplane and aimed towards the top half of the vacuum vessel. However, collisional damping of the EBW is projected to be significant, in some cases accounting for up to 97\\% of the absorbed EBW power.« less

RJMCMC based Text Placement to Optimize Label Placement and Quantity

NASA Astrophysics Data System (ADS)

Touya, Guillaume; Chassin, Thibaud

2018-05-01

Label placement is a tedious task in map design, and its automation has long been a goal for researchers in cartography, but also in computational geometry. Methods that search for an optimal or nearly optimal solution that satisfies a set of constraints, such as label overlapping, have been proposed in the literature. Most of these methods mainly focus on finding the optimal position for a given set of labels, but rarely allow the removal of labels as part of the optimization. This paper proposes to apply an optimization technique called Reversible-Jump Markov Chain Monte Carlo that enables to easily model the removal or addition during the optimization iterations. The method, quite preliminary for now, is tested on a real dataset, and the first results are encouraging.

Contribution to the optimal shape design of two-dimensional internal flows with embedded shocks

NASA Technical Reports Server (NTRS)

Iollo, Angelo; Salas, Manuel D.

1995-01-01

We explore the practicability of optimal shape design for flows modeled by the Euler equations. We define a functional whose minimum represents the optimality condition. The gradient of the functional with respect to the geometry is calculated with the Lagrange multipliers, which are determined by solving a co-state equation. The optimization problem is then examined by comparing the performance of several gradient-based optimization algorithms. In this formulation, the flow field can be computed to an arbitrary order of accuracy. Finally, some results for internal flows with embedded shocks are presented, including a case for which the solution to the inverse problem does not belong to the design space.

Technical Note: Impact of the geometry dependence of the ion chamber detector response function on a convolution-based method to address the volume averaging effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barraclough, Brendan; Lebron, Sharon; Li, Jonathan G.

2016-05-15

Purpose: To investigate the geometry dependence of the detector response function (DRF) of three commonly used scanning ionization chambers and its impact on a convolution-based method to address the volume averaging effect (VAE). Methods: A convolution-based approach has been proposed recently to address the ionization chamber VAE. It simulates the VAE in the treatment planning system (TPS) by iteratively convolving the calculated beam profiles with the DRF while optimizing the beam model. Since the convolved and the measured profiles are subject to the same VAE, the calculated profiles match the implicit “real” ones when the optimization converges. Three DRFs (Gaussian,more » Lorentzian, and parabolic function) were used for three ionization chambers (CC04, CC13, and SNC125c) in this study. Geometry dependent/independent DRFs were obtained by minimizing the difference between the ionization chamber-measured profiles and the diode-measured profiles convolved with the DRFs. These DRFs were used to obtain eighteen beam models for a commercial TPS. Accuracy of the beam models were evaluated by assessing the 20%–80% penumbra width difference (PWD) between the computed and diode-measured beam profiles. Results: The convolution-based approach was found to be effective for all three ionization chambers with significant improvement for all beam models. Up to 17% geometry dependence of the three DRFs was observed for the studied ionization chambers. With geometry dependent DRFs, the PWD was within 0.80 mm for the parabolic function and CC04 combination and within 0.50 mm for other combinations; with geometry independent DRFs, the PWD was within 1.00 mm for all cases. When using the Gaussian function as the DRF, accounting for geometry dependence led to marginal improvement (PWD < 0.20 mm) for CC04; the improvement ranged from 0.38 to 0.65 mm for CC13; for SNC125c, the improvement was slightly above 0.50 mm. Conclusions: Although all three DRFs were found adequate to represent the response of the studied ionization chambers, the Gaussian function was favored due to its superior overall performance. The geometry dependence of the DRFs can be significant for clinical applications involving small fields such as stereotactic radiotherapy.« less

Technical Note: Impact of the geometry dependence of the ion chamber detector response function on a convolution-based method to address the volume averaging effect.

PubMed

Barraclough, Brendan; Li, Jonathan G; Lebron, Sharon; Fan, Qiyong; Liu, Chihray; Yan, Guanghua

2016-05-01

To investigate the geometry dependence of the detector response function (DRF) of three commonly used scanning ionization chambers and its impact on a convolution-based method to address the volume averaging effect (VAE). A convolution-based approach has been proposed recently to address the ionization chamber VAE. It simulates the VAE in the treatment planning system (TPS) by iteratively convolving the calculated beam profiles with the DRF while optimizing the beam model. Since the convolved and the measured profiles are subject to the same VAE, the calculated profiles match the implicit "real" ones when the optimization converges. Three DRFs (Gaussian, Lorentzian, and parabolic function) were used for three ionization chambers (CC04, CC13, and SNC125c) in this study. Geometry dependent/independent DRFs were obtained by minimizing the difference between the ionization chamber-measured profiles and the diode-measured profiles convolved with the DRFs. These DRFs were used to obtain eighteen beam models for a commercial TPS. Accuracy of the beam models were evaluated by assessing the 20%-80% penumbra width difference (PWD) between the computed and diode-measured beam profiles. The convolution-based approach was found to be effective for all three ionization chambers with significant improvement for all beam models. Up to 17% geometry dependence of the three DRFs was observed for the studied ionization chambers. With geometry dependent DRFs, the PWD was within 0.80 mm for the parabolic function and CC04 combination and within 0.50 mm for other combinations; with geometry independent DRFs, the PWD was within 1.00 mm for all cases. When using the Gaussian function as the DRF, accounting for geometry dependence led to marginal improvement (PWD < 0.20 mm) for CC04; the improvement ranged from 0.38 to 0.65 mm for CC13; for SNC125c, the improvement was slightly above 0.50 mm. Although all three DRFs were found adequate to represent the response of the studied ionization chambers, the Gaussian function was favored due to its superior overall performance. The geometry dependence of the DRFs can be significant for clinical applications involving small fields such as stereotactic radiotherapy.

Engineering Consideration for the Self-Energizing Magnetoplasmadynamic (MPD) - Type Fusion Plasma Thruster

DTIC Science & Technology

1993-02-01

currents can be reached by optimizing the electrode geometry and the charging circuit voltage and that the equivalent circuit modelling provides a realistic basis for analyzing plasma focus pinch dynamics.

Geometry-dependent atomic multipole models for the water molecule.

PubMed

Loboda, O; Millot, C

2017-10-28

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Geometry-dependent atomic multipole models for the water molecule

NASA Astrophysics Data System (ADS)

Loboda, O.; Millot, C.

2017-10-01

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Optimization of the photoneutron target geometry for e-accelerator based BNCT

PubMed Central

Chegeni, Nahid; Pur, Saleh Boveiry; Razmjoo, Sasan; Hoseini, Seydeh Khadijed

2017-01-01

Background and aim Today, electron accelerators are taken into consideration as photoneutron sources. Therefore, for maximum production of epithermal neutron flux, designing a photoneutron target is of significant importance. In this paper, the effect of thickness and geometric shape of a photoneutron target on neutron output were investigated. Methods In this study, a pencil photon source with 13, 15, 18, 20 and 25 MeV energies and a diameter of 2 mm was investigated using Monte Carlo simulation method using MCNP code. To optimize the design of the photoneutron target, the tungsten target with various geometries and thicknesses was investigated. Results The maximum neutron flux produced for all target geometries and thicknesses occurred at neutron energy peak of around 0.46 MeV. As the thickness increased to 2 cm, neutron flux increased and then a decreasing trend was observed. For various geometrical shapes, the determining factor in photoneutron output was the effective target thickness in the photon interaction path that increased by the increase in the area of interaction. Another factor was the angle of the photon’s incidence with the target surface that resulted in a significant decrease in photoneutron output in cone-shaped targets Conclusion Three factors including the total neutron flux, neutrons energy spectrum, and convergence of neutrons plays an important role in the selection of geometry and shape of the target that should be investigated considering beam shaping assembly (BSA) shape. PMID:28848635

Optimization of Orifice Geometry for Cross-Flow Mixing in a Cylindrical Duct

NASA Technical Reports Server (NTRS)

Kroll, J. T.; Sowa, W. A.; Samuelsen, G. S.

1996-01-01

Mixing of gaseous jets in a cross-flow has significant applications in engineering, one example of which is the dilution zone of a gas turbine combustor. Despite years of study, the design of the jet injection in combustors is largely based on practical experience. The emergence of NO(x) regulations for stationary gas turbines and the anticipation of aero-engine regulations requires an improved understanding of jet mixing as new combustor concepts are introduced. For example, the success of the staged combustor to reduce the emission of NO(x) is almost entirely dependent upon the rapid and complete dilution of the rich zone products within the mixing section. It is these mixing challenges to which the present study is directed. A series of experiments was undertaken to delineate the optimal mixer orifice geometry. A cross-flow to core-flow momentum-flux ratio of 40 and a mass flow ratio of 2.5 were selected as representative of a conventional design. An experimental test matrix was designed around three variables: the number of orifices, the orifice length-to- width ratio, and the orifice angle. A regression analysis was performed on the data to arrive at an interpolating equation that predicted the mixing performance of orifice geometry combinations within the range of the test matrix parameters. Results indicate that the best mixing orifice geometry tested involves eight orifices with a long-to-short side aspect ratio of 3.5 at a twenty-three degree inclination from the center-line of the mixing section.

Analysis and Optimization of the Production Process of Cooked Sausage Meat Matrices

NASA Astrophysics Data System (ADS)

Diez, L.; Rauh, C.; Delgado, A.

2010-09-01

In the production of cooked sausages a critical step for product quality is the cutting process, where the comminuting and mixing of meat, fat, ice and spices are carried out. These processes take usually place in bowl cutters, which main control parameters are the working time, knife geometry (shape and sharpness) and rotational velocities of the knives and the bowl. The choice of the geometry and sharpness of the knives influences not only the meat matrix properties (mechanical, rheological, etc.) and, as a consequence, the sensory value of the sausages (size of connective tissue particles, water binding, etc.), but also the energetic demand for the production. However, the cutting process proves to be understood only fragmentarily due to the complex colloid chemical and mechanical behavior of the product. This is documented on the one hand by numerous knife types on the market, extremely empirical approach during determination of geometry and process parameters in practice as well as, on the other hand, by contradictory statements and explanation approaches of observed phenomena present in literature. The present contribution applies numerical simulations to analyze thermo fluid mechanical phenomena, e.g. shear stresses, during the cutting process of the non-Newtonian meat matrix. Combining these results with selected experimental investigations from literature, e.g. sensory properties, knife geometry, velocity of the knife and bowl, improvements of the cutting and mixing process are proposed using cognitive algorithms (Artificial neural networks) aiming at an optimization regarding energy and time demand and product quality.

New approach based on tetrahedral-mesh geometry for accurate 4D Monte Carlo patient-dose calculation

NASA Astrophysics Data System (ADS)

Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Kim, Seonghoon; Sohn, Jason W.

2015-02-01

In the present study, to achieve accurate 4D Monte Carlo dose calculation in radiation therapy, we devised a new approach that combines (1) modeling of the patient body using tetrahedral-mesh geometry based on the patient’s 4D CT data, (2) continuous movement/deformation of the tetrahedral patient model by interpolation of deformation vector fields acquired through deformable image registration, and (3) direct transportation of radiation particles during the movement and deformation of the tetrahedral patient model. The results of our feasibility study show that it is certainly possible to construct 4D patient models (= phantoms) with sufficient accuracy using the tetrahedral-mesh geometry and to directly transport radiation particles during continuous movement and deformation of the tetrahedral patient model. This new approach not only produces more accurate dose distribution in the patient but also replaces the current practice of using multiple 3D voxel phantoms and combining multiple dose distributions after Monte Carlo simulations. For routine clinical application of our new approach, the use of fast automatic segmentation algorithms is a must. In order to achieve, simultaneously, both dose accuracy and computation speed, the number of tetrahedrons for the lungs should be optimized. Although the current computation speed of our new 4D Monte Carlo simulation approach is slow (i.e. ~40 times slower than that of the conventional dose accumulation approach), this problem is resolvable by developing, in Geant4, a dedicated navigation class optimized for particle transportation in tetrahedral-mesh geometry.

Geometry characteristics modeling and process optimization in coaxial laser inside wire cladding

NASA Astrophysics Data System (ADS)

Shi, Jianjun; Zhu, Ping; Fu, Geyan; Shi, Shihong

2018-05-01

Coaxial laser inside wire cladding method is very promising as it has a very high efficiency and a consistent interaction between the laser and wire. In this paper, the energy and mass conservation law, and the regression algorithm are used together for establishing the mathematical models to study the relationship between the layer geometry characteristics (width, height and cross section area) and process parameters (laser power, scanning velocity and wire feeding speed). At the selected parameter ranges, the predicted values from the models are compared with the experimental measured results, and there is minor error existing, but they reflect the same regularity. From the models, it is seen the width of the cladding layer is proportional to both the laser power and wire feeding speed, while it firstly increases and then decreases with the increasing of the scanning velocity. The height of the cladding layer is proportional to the scanning velocity and feeding speed and inversely proportional to the laser power. The cross section area increases with the increasing of feeding speed and decreasing of scanning velocity. By using the mathematical models, the geometry characteristics of the cladding layer can be predicted by the known process parameters. Conversely, the process parameters can be calculated by the targeted geometry characteristics. The models are also suitable for multi-layer forming process. By using the optimized process parameters calculated from the models, a 45 mm-high thin-wall part is formed with smooth side surfaces.

Analysis of an Optimized MLOS Tomographic Reconstruction Algorithm and Comparison to the MART Reconstruction Algorithm

NASA Astrophysics Data System (ADS)

La Foy, Roderick; Vlachos, Pavlos

2011-11-01

An optimally designed MLOS tomographic reconstruction algorithm for use in 3D PIV and PTV applications is analyzed. Using a set of optimized reconstruction parameters, the reconstructions produced by the MLOS algorithm are shown to be comparable to reconstructions produced by the MART algorithm for a range of camera geometries, camera numbers, and particle seeding densities. The resultant velocity field error calculated using PIV and PTV algorithms is further minimized by applying both pre and post processing to the reconstructed data sets.

Orbit Transfer Vehicle Engine Study. Phase A, extension 1: Advanced expander cycle engine optimization

NASA Technical Reports Server (NTRS)

Mellish, J. A.

1979-01-01

The performance optimization of expander cycle engines at vacuum thrust levels of 10K, 15K, and 20K lb is discussed. The optimization is conducted for a maximum engine length with an extendible nozzle in the retracted position of 60 inches and an engine mixture ratio of 6.0:1. The thrust chamber geometry and cycle analyses are documented. In addition, the sensitivity of a recommended baseline expander cycle to component performance variations is determined and chilldown/start propellant consumptions are estimated.

Orbit transfer vehicle engine study, phase A, extension 1: Volume 2: Study results

NASA Technical Reports Server (NTRS)

Mellish, J. A.

1981-01-01

Because of the advantage of the Advanced Expander Cycle Engine brought out in initial studies, further design optimization and comparative analyses were undertaken. The major results and conclusion derived are summarized. The primary areas covered are (1) thrust chamber geometry optimization, (2) expander cycle optimization, (3) alternate low thrust capability, (4) safety and reliability, (5) development risk comparison, and (6) cost comparisons. All of the results obtained were used to baseline the initial design concept for the OTV Advanced Expander Cycle Engine Point Design Study.

Geometry and Simulation Results for a Gas Turbine Representative of the Energy Efficient Engine (EEE)

NASA Technical Reports Server (NTRS)

Claus, Russell W.; Beach, Tim; Turner, Mark; Hendricks, Eric S.

2015-01-01

This paper describes the geometry and simulation results of a gas-turbine engine based on the original EEE engine developed in the 1980s. While the EEE engine was never in production, the technology developed during the program underpins many of the current generation of gas turbine engines. This geometry is being explored as a potential multi-stage turbomachinery test case that may be used to develop technology for virtual full-engine simulation. Simulation results were used to test the validity of each component geometry representation. Results are compared to a zero-dimensional engine model developed from experimental data. The geometry is captured in a series of Initial Graphical Exchange Specification (IGES) files and is available on a supplemental DVD to this report.

Study of the Use of Time-Mean Vortices to Generate Lift for MAV Applications

DTIC Science & Technology

2011-05-31

microplate to in-plane resonance. Computational effort centers around optimization of a range of parameters (geometry, frequency, amplitude of oscillation, etc...issue involved. Towards this end, a suspended microplate was fabricated via MEMS technology and driven to in-plane resonance via Lorentz force...force to drive the suspended MEMS-based microplate to in-plane resonance. Computational effort centers around optimization of a range of parameters

Hydrodynamics automatic optimization of runner blades for reaction hydraulic turbines

NASA Astrophysics Data System (ADS)

Balint, D.; Câmpian, V.; Nedelcu, D.; Megheles, O.

2012-11-01

The aim of this paper is to optimize the hydrodynamics of the runner blades of hydraulic turbines. The runner presented is an axial Kaplan one, but the methodology is common also to Francis runners. The whole methodology is implemented in the in-house software QTurbo3D. The effect of the runner blades geometry modification upon its hydrodynamics is shown both from energetic and cavitation points of view.

Three dimensional characterization of laser ablation craters using high resolution X-ray computed tomography

NASA Astrophysics Data System (ADS)

Galmed, A. H.; du Plessis, A.; le Roux, S. G.; Hartnick, E.; Von Bergmann, H.; Maaza, M.

2018-01-01

Laboratory X-ray computed tomography is an emerging technology for the 3D characterization and dimensional analysis of many types of materials. In this work we demonstrate the usefulness of this characterization method for the full three dimensional analysis of laser ablation craters, in the context of a laser induced breakdown spectroscopy setup. Laser induced breakdown spectroscopy relies on laser ablation for sampling the material of interest. We demonstrate here qualitatively (in images) and quantitatively (in terms of crater cone angles, depths, diameters and volume) laser ablation crater analysis in 3D for metal (aluminum) and rock (false gold ore). We show the effect of a Gaussian beam profile on the resulting crater geometry, as well as the first visual evidence of undercutting in the rock sample, most likely due to ejection of relatively large grains. The method holds promise for optimization of laser ablation setups especially for laser induced breakdown spectroscopy.

Ferromagnetic ordering and halfmetallic state in a shandite: Co3Sn2S2

NASA Astrophysics Data System (ADS)

Schnelle, Walter; Leithe-Jasper, Andreas; Rosner, Helge; Weihrich, Richard

2013-03-01

The rapid advance in spintronics challenges an improved understanding of the underlying microscopic properties. Here, we present a joint experimental and theoretical study of Co3Sn2S2 (shandite) and related compounds. From magnetic susceptibility, specific heat and magneto-transport measurements on a shandite single crystal sample we find a phase transition to a ferromagnetic metallic state at 177 K with a saturation moment of 0.92 μB/f.u. Full potential electronic structure calculations within the local spin density approximation result in a halfmetallic ferromagnetic groundstate with a moment of 1 μB/f.u. and a tiny gap in the minority spin channel. The calculated structure optimization and structure variations show that the size of the gap is rather sensitive to the lattice geometry. Possiblities to stabilize the halfmetallic ferromagnetic behavior by various substitutions have been studied theoretically and will be discussed.

Additive manufacturing of materials: Opportunities and challenges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babu, Sudarsanam Suresh; Love, Lonnie J.; Dehoff, Ryan R.

Additive manufacturing (also known as 3D printing) is considered a disruptive technology for producing components with topologically optimized complex geometries as well as functionalities that are not achievable by traditional methods. The realization of the full potential of 3D printing is stifled by a lack of computational design tools, generic material feedstocks, techniques for monitoring thermomechanical processes under in situ conditions, and especially methods for minimizing anisotropic static and dynamic properties brought about by microstructural heterogeneity. In this paper, we discuss the role of interdisciplinary research involving robotics and automation, process control, multiscale characterization of microstructure and properties, and high-performancemore » computational tools to address each of these challenges. In addition, emerging pathways to scale up additive manufacturing of structural materials to large sizes (>1 m) and higher productivities (5–20 kg/h) while maintaining mechanical performance and geometrical flexibility are also discussed.« less

Additive manufacturing of materials: Opportunities and challenges

DOE PAGES

Babu, Sudarsanam Suresh; Love, Lonnie J.; Dehoff, Ryan R.; ...

2015-11-01

Additive manufacturing (also known as 3D printing) is considered a disruptive technology for producing components with topologically optimized complex geometries as well as functionalities that are not achievable by traditional methods. The realization of the full potential of 3D printing is stifled by a lack of computational design tools, generic material feedstocks, techniques for monitoring thermomechanical processes under in situ conditions, and especially methods for minimizing anisotropic static and dynamic properties brought about by microstructural heterogeneity. In this paper, we discuss the role of interdisciplinary research involving robotics and automation, process control, multiscale characterization of microstructure and properties, and high-performancemore » computational tools to address each of these challenges. In addition, emerging pathways to scale up additive manufacturing of structural materials to large sizes (>1 m) and higher productivities (5–20 kg/h) while maintaining mechanical performance and geometrical flexibility are also discussed.« less

Determination of macro-scale soil properties from pore-scale structures: model derivation.

PubMed

Daly, K R; Roose, T

2018-01-01

In this paper, we use homogenization to derive a set of macro-scale poro-elastic equations for soils composed of rigid solid particles, air-filled pore space and a poro-elastic mixed phase. We consider the derivation in the limit of large deformation and show that by solving representative problems on the micro-scale we can parametrize the macro-scale equations. To validate the homogenization procedure, we compare the predictions of the homogenized equations with those of the full equations for a range of different geometries and material properties. We show that the results differ by [Formula: see text] for all cases considered. The success of the homogenization scheme means that it can be used to determine the macro-scale poro-elastic properties of soils from the underlying structure. Hence, it will prove a valuable tool in both characterization and optimization.

Simulations of dolphin kick swimming using smoothed particle hydrodynamics.

PubMed

Cohen, Raymond C Z; Cleary, Paul W; Mason, Bruce R

2012-06-01

In competitive human swimming the submerged dolphin kick stroke (underwater undulatory swimming) is utilized after dives and turns. The optimal dolphin kick has a balance between minimizing drag and maximizing thrust while also minimizing the physical exertion required of the swimmer. In this study laser scans of athletes are used to provide realistic swimmer geometries in a single anatomical pose. These are rigged and animated to closely match side-on video footage. Smoothed Particle Hydrodynamics (SPH) fluid simulations are performed to evaluate variants of this swimming stroke technique. This computational approach provides full temporal and spatial information about the flow moving around the deforming swimmer model. The effects of changes in ankle flexibility and stroke frequency are investigated through a parametric study. The results suggest that the net streamwise force on the swimmer is relatively insensitive to ankle flexibility but is strongly dependent on kick frequency. Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

Optimal Area Use in Orb Webs of the Spider Araneus diadematus

NASA Astrophysics Data System (ADS)

Krink, T.; Vollrath, F.

We studied the abilities of the garden cross spider Araneus diadematus regarding adaptation of web geometry to spatial constraints. Spiders reacted to a spatial reduction in their building site from a square-shaped frame to a slimmer, rectangular frame (side ratio 1 : 2) by maintaining overall web geometry while reducing the web area covered by the sticky capture spiral. However, when the frames were changed further to a rectangular side ratio of 1 : 3, the spiders changed specific web properties in such a way that a further reduction in the capture spiral area was prevented. Construction of the threads making up the web frame and the auxiliary spiral requires that the spider explores the spatial constraints of its building site. The geometry of both frame and auxiliary spiral threads in turn determine the geometry of the capture threads. Since in very narrow frames the spider adjusted the auxiliary to suit the subsequent capture spiral, we suggest that an initial spatial survey led to the final adaptation of overall web geometry to a web site.

Optimal area use in orb webs of the spider Araneus diadematus.

PubMed

Krink, T; Vollrath, F

2000-02-01

We studied the abilities of the garden cross spider Araneus diadematus regarding adaptation of web geometry to spatial constraints. Spiders reacted to a spatial reduction in their building site from a square-shaped frame to a slimmer, rectangular frame (side ratio 1 : 2) by maintaining overall web geometry while reducing the web area covered by the sticky capture spiral. However, when the frames were changed further to a rectangular side ratio of 1 : 3, the spiders changed specific web properties in such a way that a further reduction in the capture spiral area was prevented. Construction of the threads making up the web frame and the auxiliary spiral requires that the spider explores the spatial constraints of its building site. The geometry of both frame and auxiliary spiral threads in turn determine the geometry of the capture threads. Since in very narrow frames the spider adjusted the auxiliary to suit the subsequent capture spiral, we suggest that an initial spatial survey led to the final adaptation of overall web geometry to a web site.

Design and optimization of a self-deploying PV tent array

NASA Astrophysics Data System (ADS)

Colozza, Anthony J.

A study was performed to design a self-deploying tent shaped PV (photovoltaic) array and optimize the design for maximum specific power. Each structural component of the design was analyzed to determine the size necessary to withstand the various forces it would be subjected to. Through this analysis the component weights were determined. An optimization was performed to determine the array dimensions and blanket geometry which produce the maximum specific power for a given PV blanket. This optimization was performed for both Lunar and Martian environmental conditions. The performance specifications for the array at both locations and with various PV blankets were determined.

Optimization of passively mode-locked quasi-continuously diode-pumped Nd:GdVO4 laser in bounce geometry

NASA Astrophysics Data System (ADS)

Frank, Milan; Jelínek, Michal; Kubeček, Václav

2015-01-01

In this paper the operation of pulsed diode-pumped Nd:GdVO4 laser oscillator in bounce geometry passively modelocked using semiconductor saturable absorber mirror (SAM), generating microjoule level picosecond pulses at wavelength of 1063 nm, is reported. Optimization of the output coupling for generation either Q-switched mode locked pulse trains or cavity dumped single pulses with maximum energy was performed, which resulted in extraction of single pulses as short as 10 ps and energy of 20 uJ. In comparison with the previous results obtained with this Nd:GdVO4 oscillator and saturable absorber in transmission mode, the achieved pulse duration is five times shorter. Using different absorbers and parameters of single pulse extraction enables generation of the pulses with duration up to 100 ps with the energy in the range from 10 to 20 μJ.

Morphological optimization for access to dual oxidants in biofilms

PubMed Central

Kempes, Christopher P.; Okegbe, Chinweike; Mears-Clarke, Zwoisaint; Follows, Michael J.; Dietrich, Lars E. P.

2014-01-01

A major theme driving research in biology is the relationship between form and function. In particular, a longstanding goal has been to understand how the evolution of multicellularity conferred fitness advantages. Here we show that biofilms of the bacterium Pseudomonas aeruginosa produce structures that maximize cellular reproduction. Specifically, we develop a mathematical model of resource availability and metabolic response within colony features. This analysis accurately predicts the measured distribution of two types of electron acceptors: oxygen, which is available from the atmosphere, and phenazines, redox-active antibiotics produced by the bacterium. Using this model, we demonstrate that the geometry of colony structures is optimal with respect to growth efficiency. Because our model is based on resource dynamics, we also can anticipate shifts in feature geometry based on changes to the availability of electron acceptors, including variations in the external availability of oxygen and genetic manipulation that renders the cells incapable of phenazine production. PMID:24335705

Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives

NASA Astrophysics Data System (ADS)

Jin, R. Y.; Sun, X. H.; Liu, Y. F.; Long, W.; Chen, B.; Shen, S. Q.; Ma, H. X.

2016-01-01

Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, 1H NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z = 4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii.

Development and design of flexible Fowler flaps for an adaptive wing

NASA Astrophysics Data System (ADS)

Monner, Hans P.; Hanselka, Holger; Breitbach, Elmar J.

1998-06-01

Civil transport airplanes fly with fixed geometry wings optimized only for one design point described by altitude, Mach number and airplane weight. These parameters vary continuously during flight, to which means the wing geometry seldom is optimal. According to aerodynamic investigations a chordwide variation of the wing camber leads to improvements in operational flexibility, buffet boundaries and performance resulting in reduction of fuel consumption. A spanwise differential camber variation allows to gain control over spanwise lift distributions reducing wing root bending moments. This paper describes the design of flexible Fowler flaps for an adaptive wing to be used in civil transport aircraft that allows both a chordwise as well as spanwise differential camber variation during flight. Since both lower and upper skins are flexed by active ribs, the camber variation is achieved with a smooth contour and without any additional gaps.

Mono and binuclear ruthenium(II) complexes containing 5-chlorothiophene-2-carboxylic acid ligands: Spectroscopic analysis and computational studies

NASA Astrophysics Data System (ADS)

Swarnalatha, Kalaiyar; Kamalesu, Subramaniam; Subramanian, Ramasamy

2016-11-01

New Ruthenium complexes I, II and III were synthesized using 5-chlorothiophene-2-carboxylic acid (5TPC), as ligand and the complexes were characterized by elemental analysis, FT-IR, 1H, 13C NMR, and mass spectroscopic techniques. Photophysical and electrochemical studies were carried out and the structures of the synthesized complex were optimized using density functional theory (DFT). The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies and Mulliken atomic charges of the molecules are determined at the B3LYP method and standard 6-311++G (d,p) basis set starting from optimized geometry. They possess excellent stabilities and their thermal decomposition temperatures are 185 °C, 180 °C and 200 °C respectively, indicating that the metal complexes are suitable for the fabrication processes of optoelectronic devices.

Gravitation. [Book on general relativity

NASA Technical Reports Server (NTRS)

Misner, C. W.; Thorne, K. S.; Wheeler, J. A.

1973-01-01

This textbook on gravitation physics (Einstein's general relativity or geometrodynamics) is designed for a rigorous full-year course at the graduate level. The material is presented in two parallel tracks in an attempt to divide key physical ideas from more complex enrichment material to be selected at the discretion of the reader or teacher. The full book is intended to provide competence relative to the laws of physics in flat space-time, Einstein's geometric framework for physics, applications with pulsars and neutron stars, cosmology, the Schwarzschild geometry and gravitational collapse, gravitational waves, experimental tests of Einstein's theory, and mathematical concepts of differential geometry.

Space Shuttle Plume and Plume Impingement Study

NASA Technical Reports Server (NTRS)

Tevepaugh, J. A.; Penny, M. M.

1977-01-01

The extent of the influence of the propulsion system exhaust plumes on the vehicle performance and control characteristics is a complex function of vehicle geometry, propulsion system geometry, engine operating conditions and vehicle flight trajectory were investigated. Analytical support of the plume technology test program was directed at the two latter problem areas: (1) definition of the full-scale exhaust plume characteristics, (2) application of appropriate similarity parameters; and (3) analysis of wind tunnel test data. Verification of the two-phase plume and plume impingement models was directed toward the definition of the full-scale exhaust plume characteristics and the separation motor impingement problem.

GENIE - Generation of computational geometry-grids for internal-external flow configurations

NASA Technical Reports Server (NTRS)

Soni, B. K.

1988-01-01

Progress realized in the development of a master geometry-grid generation code GENIE is presented. The grid refinement process is enhanced by developing strategies to utilize bezier curves/surfaces and splines along with weighted transfinite interpolation technique and by formulating new forcing function for the elliptic solver based on the minimization of a non-orthogonality functional. A two step grid adaptation procedure is developed by optimally blending adaptive weightings with weighted transfinite interpolation technique. Examples of 2D-3D grids are provided to illustrate the success of these methods.

Microwave resonances in dielectric samples probed in Corbino geometry: simulation and experiment.

PubMed

Felger, M Maximilian; Dressel, Martin; Scheffler, Marc

2013-11-01

The Corbino approach, where the sample of interest terminates a coaxial cable, is a well-established method for microwave spectroscopy. If the sample is dielectric and if the probe geometry basically forms a conductive cavity, this combination can sustain well-defined microwave resonances that are detrimental for broadband measurements. Here, we present detailed simulations and measurements to investigate the resonance frequencies as a function of sample and probe size and of sample permittivity. This allows a quantitative optimization to increase the frequency of the lowest-lying resonance.

Vibrational studies and Monte Carlo simulations of the sorption of aromatic carbonyls in faujasitic zeolites

NASA Astrophysics Data System (ADS)

Brémard, C.; Buntinx, G.; Ginestet, G.

1997-06-01

Combined experimental spectroscopy (Raman and DRIFT), Monte Carlo simulations and geometry optimizations were used to investigate the location and conformation of benzophenone and benzil molecules incorporated into faujasitic Na 56FAU zeolite. The benzophenone and benzil molecules are located within the supercage, the CO fragment pointing towards the extraframework Na + cations. The geometry of the incorporated molecules is found to be slightly modified relative to the free molecule. At high coverage, the benzil molecules are associated in pairs in the supercage.

Development of multidisciplinary design optimization procedures for smart composite wings and turbomachinery blades

NASA Astrophysics Data System (ADS)

Jha, Ratneshwar

Multidisciplinary design optimization (MDO) procedures have been developed for smart composite wings and turbomachinery blades. The analysis and optimization methods used are computationally efficient and sufficiently rigorous. Therefore, the developed MDO procedures are well suited for actual design applications. The optimization procedure for the conceptual design of composite aircraft wings with surface bonded piezoelectric actuators involves the coupling of structural mechanics, aeroelasticity, aerodynamics and controls. The load carrying member of the wing is represented as a single-celled composite box beam. Each wall of the box beam is analyzed as a composite laminate using a refined higher-order displacement field to account for the variations in transverse shear stresses through the thickness. Therefore, the model is applicable for the analysis of composite wings of arbitrary thickness. Detailed structural modeling issues associated with piezoelectric actuation of composite structures are considered. The governing equations of motion are solved using the finite element method to analyze practical wing geometries. Three-dimensional aerodynamic computations are performed using a panel code based on the constant-pressure lifting surface method to obtain steady and unsteady forces. The Laplace domain method of aeroelastic analysis produces root-loci of the system which gives an insight into the physical phenomena leading to flutter/divergence and can be efficiently integrated within an optimization procedure. The significance of the refined higher-order displacement field on the aeroelastic stability of composite wings has been established. The effect of composite ply orientations on flutter and divergence speeds has been studied. The Kreisselmeier-Steinhauser (K-S) function approach is used to efficiently integrate the objective functions and constraints into a single envelope function. The resulting unconstrained optimization problem is solved using the Broyden-Fletcher-Goldberg-Shanno algorithm. The optimization problem is formulated with the objective of simultaneously minimizing wing weight and maximizing its aerodynamic efficiency. Design variables include composite ply orientations, ply thicknesses, wing sweep, piezoelectric actuator thickness and actuator voltage. Constraints are placed on the flutter/divergence dynamic pressure, wing root stresses and the maximum electric field applied to the actuators. Numerical results are presented showing significant improvements, after optimization, compared to reference designs. The multidisciplinary optimization procedure for the design of turbomachinery blades integrates aerodynamic and heat transfer design objective criteria along with various mechanical and geometric constraints on the blade geometry. The airfoil shape is represented by Bezier-Bernstein polynomials, which results in a relatively small number of design variables for the optimization. Thin shear layer approximation of the Navier-Stokes equation is used for the viscous flow calculations. Grid generation is accomplished by solving Poisson equations. The maximum and average blade temperatures are obtained through a finite element analysis. Total pressure and exit kinetic energy losses are minimized, with constraints on blade temperatures and geometry. The constrained multiobjective optimization problem is solved using the K-S function approach. The results for the numerical example show significant improvements after optimization.

Parametric Geometry, Structured Grid Generation, and Initial Design Study for REST-Class Hypersonic Inlets

NASA Technical Reports Server (NTRS)

Ferlemann, Paul G.; Gollan, Rowan J.

2010-01-01

Computational design and analysis of three-dimensional hypersonic inlets with shape transition has been a significant challenge due to the complex geometry and grid required for three-dimensional viscous flow calculations. Currently, the design process utilizes an inviscid design tool to produce initial inlet shapes by streamline tracing through an axisymmetric compression field. However, the shape is defined by a large number of points rather than a continuous surface and lacks important features such as blunt leading edges. Therefore, a design system has been developed to parametrically construct true CAD geometry and link the topology of a structured grid to the geometry. The Adaptive Modeling Language (AML) constitutes the underlying framework that is used to build the geometry and grid topology. Parameterization of the CAD geometry allows the inlet shapes produced by the inviscid design tool to be generated, but also allows a great deal of flexibility to modify the shape to account for three-dimensional viscous effects. By linking the grid topology to the parametric geometry, the GridPro grid generation software can be used efficiently to produce a smooth hexahedral multiblock grid. To demonstrate the new capability, a matrix of inlets were designed by varying four geometry parameters in the inviscid design tool. The goals of the initial design study were to explore inviscid design tool geometry variations with a three-dimensional analysis approach, demonstrate a solution rate which would enable the use of high-fidelity viscous three-dimensional CFD in future design efforts, process the results for important performance parameters, and perform a sample optimization.

Design and Optimization of Ultrasonic Wireless Power Transmission Links for Millimeter-Sized Biomedical Implants.

PubMed

Meng, Miao; Kiani, Mehdi

2017-02-01

Ultrasound has been recently proposed as an alternative modality for efficient wireless power transmission (WPT) to biomedical implants with millimeter (mm) dimensions. This paper presents the theory and design methodology of ultrasonic WPT links that involve mm-sized receivers (Rx). For given load (R L ) and powering distance (d), the optimal geometries of transmitter (Tx) and Rx ultrasonic transducers, including their diameter and thickness, as well as the optimal operation frequency (f c ) are found through a recursive design procedure to maximize the power transmission efficiency (PTE). First, a range of realistic f c s is found based on the Rx thickness constrain. For a chosen f c within the range, the diameter and thickness of the Rx transducer are then swept together to maximize PTE. Then, the diameter and thickness of the Tx transducer are optimized to maximize PTE. Finally, this procedure is repeated for different f c s to find the optimal f c and its corresponding transducer geometries that maximize PTE. A design example of ultrasonic link has been presented and optimized for WPT to a 1 mm 3 implant, including a disk-shaped piezoelectric transducer on a silicon die. In simulations, a PTE of 2.11% at f c of 1.8 MHz was achieved for R L of 2.5 [Formula: see text] at [Formula: see text]. In order to validate our simulations, an ultrasonic link was optimized for a 1 mm 3 piezoelectric transducer mounted on a printed circuit board (PCB), which led to simulated and measured PTEs of 0.65% and 0.66% at f c of 1.1 MHz for R L of 2.5 [Formula: see text] at [Formula: see text], respectively.

The Mass-Longevity Triangle: Pareto Optimality and the Geometry of Life-History Trait Space

PubMed Central

Szekely, Pablo; Korem, Yael; Moran, Uri; Mayo, Avi; Alon, Uri

2015-01-01

When organisms need to perform multiple tasks they face a fundamental tradeoff: no phenotype can be optimal at all tasks. This situation was recently analyzed using Pareto optimality, showing that tradeoffs between tasks lead to phenotypes distributed on low dimensional polygons in trait space. The vertices of these polygons are archetypes—phenotypes optimal at a single task. This theory was applied to examples from animal morphology and gene expression. Here we ask whether Pareto optimality theory can apply to life history traits, which include longevity, fecundity and mass. To comprehensively explore the geometry of life history trait space, we analyze a dataset of life history traits of 2105 endothermic species. We find that, to a first approximation, life history traits fall on a triangle in log-mass log-longevity space. The vertices of the triangle suggest three archetypal strategies, exemplified by bats, shrews and whales, with specialists near the vertices and generalists in the middle of the triangle. To a second approximation, the data lies in a tetrahedron, whose extra vertex above the mass-longevity triangle suggests a fourth strategy related to carnivory. Each animal species can thus be placed in a coordinate system according to its distance from the archetypes, which may be useful for genome-scale comparative studies of mammalian aging and other biological aspects. We further demonstrate that Pareto optimality can explain a range of previous studies which found animal and plant phenotypes which lie in triangles in trait space. This study demonstrates the applicability of multi-objective optimization principles to understand life history traits and to infer archetypal strategies that suggest why some mammalian species live much longer than others of similar mass. PMID:26465336

Optimal design of the rotor geometry of line-start permanent magnet synchronous motor using the bat algorithm

NASA Astrophysics Data System (ADS)

Knypiński, Łukasz

2017-12-01

In this paper an algorithm for the optimization of excitation system of line-start permanent magnet synchronous motors will be presented. For the basis of this algorithm, software was developed in the Borland Delphi environment. The software consists of two independent modules: an optimization solver, and a module including the mathematical model of a synchronous motor with a self-start ability. The optimization module contains the bat algorithm procedure. The mathematical model of the motor has been developed in an Ansys Maxwell environment. In order to determine the functional parameters of the motor, additional scripts in Visual Basic language were developed. Selected results of the optimization calculation are presented and compared with results for the particle swarm optimization algorithm.

Sonic Boom Mitigation Through Aircraft Design and Adjoint Methodology

NASA Technical Reports Server (NTRS)

Rallabhandi, Siriam K.; Diskin, Boris; Nielsen, Eric J.

2012-01-01

This paper presents a novel approach to design of the supersonic aircraft outer mold line (OML) by optimizing the A-weighted loudness of sonic boom signature predicted on the ground. The optimization process uses the sensitivity information obtained by coupling the discrete adjoint formulations for the augmented Burgers Equation and Computational Fluid Dynamics (CFD) equations. This coupled formulation links the loudness of the ground boom signature to the aircraft geometry thus allowing efficient shape optimization for the purpose of minimizing the impact of loudness. The accuracy of the adjoint-based sensitivities is verified against sensitivities obtained using an independent complex-variable approach. The adjoint based optimization methodology is applied to a configuration previously optimized using alternative state of the art optimization methods and produces additional loudness reduction. The results of the optimizations are reported and discussed.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thallmair, Sebastian; Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians-Universität München, D-80538 München; Roos, Matthias K.

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstratedmore » for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.« less

Low energy isomers of (H{sub 2}O){sub 25} from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in, E-mail: sotiris.xantheas@pnnl.gov; Rakshit, Avijit

2014-10-28

We report new global minimum candidate structures for the (H{sub 2}O){sub 25} cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving sampling of the cluster's Potential Energy Surface with the Effective Fragment Potential, subsequent geometry optimization using the Molecular Tailoring Approach with the fragments treated at the second order Møller-Plesset (MP2) perturbation (MTA-MP2) and final refinement of the entire cluster at the MP2more » level of theory. The MTA-MP2 optimized cluster geometries, constructed from the fragments, were found to be within <0.5 kcal/mol from the minimum geometries obtained from the MP2 optimization of the entire (H{sub 2}O){sub 25} cluster. In addition, the grafting of the MTA-MP2 energies yields electronic energies that are within <0.3 kcal/mol from the MP2 energies of the entire cluster while preserving their energy rank order. Finally, the MTA-MP2 approach was found to reproduce the MP2 harmonic vibrational frequencies, constructed from the fragments, quite accurately when compared to the MP2 ones of the entire cluster in both the HOH bending and the OH stretching regions of the spectra.« less

Virtual surgical planning, flow simulation, and 3-dimensional electrospinning of patient-specific grafts to optimize Fontan hemodynamics.

PubMed

Siallagan, Dominik; Loke, Yue-Hin; Olivieri, Laura; Opfermann, Justin; Ong, Chin Siang; de Zélicourt, Diane; Petrou, Anastasios; Daners, Marianne Schmid; Kurtcuoglu, Vartan; Meboldt, Mirko; Nelson, Kevin; Vricella, Luca; Johnson, Jed; Hibino, Narutoshi; Krieger, Axel

2018-04-01

Despite advances in the Fontan procedure, there is an unmet clinical need for patient-specific graft designs that are optimized for variations in patient anatomy. The objective of this study is to design and produce patient-specific Fontan geometries, with the goal of improving hepatic flow distribution (HFD) and reducing power loss (P loss ), and manufacturing these designs by electrospinning. Cardiac magnetic resonance imaging data from patients who previously underwent a Fontan procedure (n = 2) was used to create 3-dimensional models of their native Fontan geometry using standard image segmentation and geometry reconstruction software. For each patient, alternative designs were explored in silico, including tube-shaped and bifurcated conduits, and their performance in terms of P loss and HFD probed by computational fluid dynamic (CFD) simulations. The best-performing options were then fabricated using electrospinning. CFD simulations showed that the bifurcated conduit improved HFD between the left and right pulmonary arteries, whereas both types of conduits reduced P loss . In vitro testing with a flow-loop chamber supported the CFD results. The proposed designs were then successfully electrospun into tissue-engineered vascular grafts. Our unique virtual cardiac surgery approach has the potential to improve the quality of surgery by manufacturing patient-specific designs before surgery, that are also optimized with balanced HFD and minimal P loss , based on refinement of commercially available options for image segmentation, computer-aided design, and flow simulations. Copyright © 2017 The American Association for Thoracic Surgery. Published by Elsevier Inc. All rights reserved.

A Simple, Powerful Method for Optimal Guidance of Spacecraft Formations

NASA Technical Reports Server (NTRS)

Hughes, Steven P.

2005-01-01

One of the most interesting and challenging aspects of formation guidance law design is the coupling of the orbit design and the science return. The analyst s role is more complicated than simply to design the formation geometry and evolution. He or she is also involved in designing a significant portion of the science instrument itself. The effectiveness of the formation as a science instrument is intimately coupled with the relative geoniet,ry and evolution of the collection of spacecraft. Therefore, the science return can be maximized by optimizing the orbit design according to a performance metric relevant to the science mission goals. In this work, we present a simple method for optimal formation guidance that is applicable to missions whose performance metric, requirements, and constraints can be cast as functions that are explicitly dependent upon the orbit states and spacecraft relative positions and velocities. We present a general form for the cost and constraint functions, and derive their semi-analytic gradients with respect to the formation initial conditions. The gradients are broken down into two types. The first type are gradients of the mission specific performance metric with respect to formation geometry. The second type are derivatives of the formation geometry with respect to the orbit initial conditions. The fact that these two types of derivatives appear separately allows us to derive and implement a general framework that requires minimal modification to be applied to different missions or mission phases. To illustrate the applicability of the approach, we conclude with applications to twc missims: the Magnetospheric Mu!tiscale mission (MMS), a,nd the TJaser Interferometer Space Antenna (LISA).

Improving treatment geometries in total skin electron therapy: Experimental investigation of linac angles and floor scatter dose contributions using Cherenkov imaging.

PubMed

Andreozzi, Jacqueline M; Brůža, Petr; Tendler, Irwin I; Mooney, Karen E; Jarvis, Lesley A; Cammin, Jochen; Li, Harold; Pogue, Brian W; Gladstone, David J

2018-06-01

The purpose of this study was to identify the optimal treatment geometry for total skin electron therapy (TSET) using a new optimization metric from Cherenkov image analysis, and to investigate the sensitivity of the Cherenkov imaging method to floor scatter effects in this unique treatment setup. Cherenkov imaging using an intensified charge coupled device (ICCD) was employed to measure the relative surface dose distribution as a 2D image in the total skin electron treatment plane. A 1.2 m × 2.2 m × 1 cm white polyethylene sheet was placed vertically at a source to surface distance (SSD) of 300 cm, and irradiated with 6 MeV high dose rate TSET beams. The linear accelerator coordinate system used stipulates 0° is the bottom of the gantry arc, and progresses counterclockwise so that gantry angle 270° produces a horizontal beam orthogonal to the treatment plane. First, all unique pairs of treatment beams were analyzed to determine the performance of the currently recommended symmetric treatment angles (±20° from the horizontal), compared to treatment geometries unconstrained to upholding gantry angle symmetry. This was performed on two medical linear accelerators (linacs). Second, the extent of the floor scatter contributions to measured surface dose at the extended SSD required for TSET were imaged using three gantry angles of incidence: 270° (horizontal), 253° (-17°), and 240° (-30°). Images of the surface dose profile at each angle were compared to the standard concrete floor when steel plates, polyvinyl chloride (PVC), and solid water were placed on the ground at the base of the treatment plane. Postprocessing of these images allowed for comparison of floor material-based scatter profiles with previously published simulation results. Analysis of the symmetric treatment geometry (270 ± 20°) and the identified optimal treatment geometry (270 + 23° and 270 - 17°) showed a 16% increase in the 90% isodose area for the latter field pair on the first linac. The optimal asymmetric pair for the second linac (270 + 25° and 270 - 17°) provided a 52% increase in the 90% isodose area when compared to the symmetric geometry. Difference images between Cherenkov images captured with test materials (steel, PVC, and solid water) and the control (concrete floor) demonstrated relative changes in the two-dimensional (2D) dose profile over a 1 × 1.9 m region of interest (ROI) that were consistent with published simulation data. Qualitative observation of the residual images demonstrates localized increases and decreases with respect to the change in floor material and gantry angle. The most significant changes occurred when the beam was most directly impinging the floor (gantry angle 240°, horizontal -30°), where the PVC floor material decreased scatter dose by 1-3% in 7.2% of the total ROI area, and the steel plate increased scatter dose by 1-3% in 7.0% of the total ROI area. An updated Cherenkov imaging method identified asymmetric, machine-dependent TSET field angle pairs that provided much larger 90% isodose areas than the commonly adopted symmetric geometry suggested by Task Group 30 Report 23. A novel demonstration of scatter dose Cherenkov imaging in the TSET field was established. © 2018 American Association of Physicists in Medicine.

Planar Solid-Oxide Fuel Cell Research and Development

DTIC Science & Technology

2013-03-28

electrolyte membrane ( PEM ) fuel cells ", Applied Surface Sei., 227 (2004) 56-72. [10] Grujicic, M., and Chittajallu, K. M., "Optimization of the...cathode geometry in polymer electrolyte membrane ( PEM ) fuel cells ", Chem. Eng. Sei., 59 (2004) 5883-5895. 36 [11] Anderson, W.K., Newman, J.C., Whitfield...M., Djilali, N, Suleman, A., "Optimization of a planar self-breathing PEM fuel cell cathode", AIAA 2006-6917, 11th AIAA/ISSMO Multidisciplinary

Integrated Sources of Polarization Entangled Photon Pair States via Spontaneous Four-Wave Mixing in AlGaAs Waveguides

NASA Astrophysics Data System (ADS)

Kultavewuti, Pisek

Polarization-entangled photon pair states (PESs) are indispensable in several quantum protocols that should be implemented in an integrated photonic circuit for realizing a practical quantum technology. Preparing such states in integrated waveguides is in fact a challenge due to polarization mode dispersion. Unlike other conventional ways that are plagued with complications in fabrication or in state generation, in this thesis, the scheme based on parallel spontaneous four-wave mixing processes of two polarization waveguide modes is thoroughly studied in theory and experimentation for the polarization entanglement generation. The scheme in fact needs the modal dispersion, contradictory to the general perception, as revealed by a full quantum mechanical framework. The proper modal dispersion balances the effects of temporal walk-off and state factorizability. The study also shows that the popular standard platform such as a silicon-on-insulator wafer is far from suitable to implement the proposed simple generation technique. Proven by the quantum state tomography, the technique produces a highly-entangled state with a maximum concurrence of 0.97 +/- 0:01 from AlGaAs waveguides. In addition, the devices directly generated Bell states with an observed fidelity of 0.92 +/- 0:01 without any post-generation compensating steps. Novel suspended device structures, including their components, are then investigated numerically and experimentally characterized in pursuit of finding the geometry with the optimal dispersion property. The 700 nm x 1100 nm suspended rectangular waveguide is identified as the best geometry with a predicted maximum concurrence of 0.976 and a generation bandwidth of 3.3 THz. The suspended waveguide fabrication procedure adds about 15 dB/cm and 10 dB/cm of propagation loss to the TE and TM mode respectively, on top of the loss in corresponding full-cladding waveguides. Bridges, which structurally support the suspended waveguides, are optimized using the particle swarm algorithm to maximize the power transmission, and they were experimentally verified. This work greatly simplifies the generation of the PES and identifies a novel device structure suitable for such the PES generation. In combination with the reported promising advances in interferometric components and single photon detectors implemented in AlGaAs, the result of this thesis represents a step toward realizing a complete integrated quantum photonic circuit empowered by polarization-based protocols.

Adaptive Aft Signature Shaping of a Low-Boom Supersonic Aircraft Using Off-Body Pressures

NASA Technical Reports Server (NTRS)

Ordaz, Irian; Li, Wu

2012-01-01

The design and optimization of a low-boom supersonic aircraft using the state-of-the- art o -body aerodynamics and sonic boom analysis has long been a challenging problem. The focus of this paper is to demonstrate an e ective geometry parameterization scheme and a numerical optimization approach for the aft shaping of a low-boom supersonic aircraft using o -body pressure calculations. A gradient-based numerical optimization algorithm that models the objective and constraints as response surface equations is used to drive the aft ground signature toward a ramp shape. The design objective is the minimization of the variation between the ground signature and the target signature subject to several geometric and signature constraints. The target signature is computed by using a least-squares regression of the aft portion of the ground signature. The parameterization and the deformation of the geometry is performed with a NASA in- house shaping tool. The optimization algorithm uses the shaping tool to drive the geometric deformation of a horizontal tail with a parameterization scheme that consists of seven camber design variables and an additional design variable that describes the spanwise location of the midspan section. The demonstration cases show that numerical optimization using the state-of-the-art o -body aerodynamic calculations is not only feasible and repeatable but also allows the exploration of complex design spaces for which a knowledge-based design method becomes less effective.

A linguistic geometry for 3D strategic planning

NASA Technical Reports Server (NTRS)

Stilman, Boris

1995-01-01

This paper is a new step in the development and application of the Linguistic Geometry. This formal theory is intended to discover the inner properties of human expert heuristics, which have been successful in a certain class of complex control systems, and apply them to different systems. In this paper we investigate heuristics extracted in the form of hierarchical networks of planning paths of autonomous agents. Employing Linguistic Geometry tools the dynamic hierarchy of networks is represented as a hierarchy of formal attribute languages. The main ideas of this methodology are shown in this paper on the new pilot example of the solution of the extremely complex 3D optimization problem of strategic planning for the space combat of autonomous vehicles. This example demonstrates deep and highly selective search in comparison with conventional search algorithms.

Conformational studies of bacterial peptidoglycan: structure and stereochemistry of N-acetyl-β- D-glucosamine and N-acetyl-β- D-muramic acid

NASA Astrophysics Data System (ADS)

Yadav, P. N. S.; Rai, D. K.; Yadav, J. S.

1989-03-01

The energies of various conformations of N-acetyl-β- D-glucosamine (NAG) and its 3-O- D-lactic acid derivative N-acetyl-β- D-muramic acid (NAM) have been calculated by geometry optimization using the molecular mechanics program MM2. The geometries of these systems have been analyzed in the light of ring torsion, bond lengths, bond angles and conformational states of side groups of the pyranosyl ring and compared with available experimental data of similar pyranose derivatives. The present study indicates the presence of hydrogen bonds to stabilize the side group conformations. Discrepancies with experimental data that are seen in a few cases are ascribed to the nature of the side groups and their geometry.

Detecting Shielded Special Nuclear Materials Using Multi-Dimensional Neutron Source and Detector Geometries

NASA Astrophysics Data System (ADS)

Santarius, John; Navarro, Marcos; Michalak, Matthew; Fancher, Aaron; Kulcinski, Gerald; Bonomo, Richard

2016-10-01

A newly initiated research project will be described that investigates methods for detecting shielded special nuclear materials by combining multi-dimensional neutron sources, forward/adjoint calculations modeling neutron and gamma transport, and sparse data analysis of detector signals. The key tasks for this project are: (1) developing a radiation transport capability for use in optimizing adaptive-geometry, inertial-electrostatic confinement (IEC) neutron source/detector configurations for neutron pulses distributed in space and/or phased in time; (2) creating distributed-geometry, gas-target, IEC fusion neutron sources; (3) applying sparse data and noise reduction algorithms, such as principal component analysis (PCA) and wavelet transform analysis, to enhance detection fidelity; and (4) educating graduate and undergraduate students. Funded by DHS DNDO Project 2015-DN-077-ARI095.

Shaping the Skin: The Interplay of Mesoscale Geometry and Corneocyte Swelling

NASA Astrophysics Data System (ADS)

Evans, Myfanwy E.; Roth, Roland

2014-01-01

The stratum corneum, the outer layer of mammalian skin, provides a remarkable barrier to the external environment, yet it has highly variable permeability properties where it actively mediates between inside and out. On prolonged exposure to water, swelling of the corneocytes (skin cells composed of keratin intermediate filaments) is the key process by which the stratum corneum controls permeability and mechanics. As for many biological systems with intricate function, the mesoscale geometry is optimized to provide functionality from basic physical principles. Here we show that a key mechanism of corneocyte swelling is the interplay of mesoscale geometry and thermodynamics: given helical tubes with woven geometry equivalent to the keratin intermediate filament arrangement, the balance of solvation free energy and elasticity induces swelling of the system, importantly with complete reversibility. Our result remarkably replicates macroscopic experimental data of native through to fully hydrated corneocytes. This finding not only highlights the importance of patterns and morphology in nature but also gives valuable insight into the functionality of skin.

Discovering Structural Regularity in 3D Geometry

PubMed Central

Pauly, Mark; Mitra, Niloy J.; Wallner, Johannes; Pottmann, Helmut; Guibas, Leonidas J.

2010-01-01

We introduce a computational framework for discovering regular or repeated geometric structures in 3D shapes. We describe and classify possible regular structures and present an effective algorithm for detecting such repeated geometric patterns in point- or mesh-based models. Our method assumes no prior knowledge of the geometry or spatial location of the individual elements that define the pattern. Structure discovery is made possible by a careful analysis of pairwise similarity transformations that reveals prominent lattice structures in a suitable model of transformation space. We introduce an optimization method for detecting such uniform grids specifically designed to deal with outliers and missing elements. This yields a robust algorithm that successfully discovers complex regular structures amidst clutter, noise, and missing geometry. The accuracy of the extracted generating transformations is further improved using a novel simultaneous registration method in the spatial domain. We demonstrate the effectiveness of our algorithm on a variety of examples and show applications to compression, model repair, and geometry synthesis. PMID:21170292

Evolving random fractal Cantor superlattices for the infrared using a genetic algorithm

PubMed Central

Bossard, Jeremy A.; Lin, Lan; Werner, Douglas H.

2016-01-01

Ordered and chaotic superlattices have been identified in Nature that give rise to a variety of colours reflected by the skin of various organisms. In particular, organisms such as silvery fish possess superlattices that reflect a broad range of light from the visible to the UV. Such superlattices have previously been identified as ‘chaotic’, but we propose that apparent ‘chaotic’ natural structures, which have been previously modelled as completely random structures, should have an underlying fractal geometry. Fractal geometry, often described as the geometry of Nature, can be used to mimic structures found in Nature, but deterministic fractals produce structures that are too ‘perfect’ to appear natural. Introducing variability into fractals produces structures that appear more natural. We suggest that the ‘chaotic’ (purely random) superlattices identified in Nature are more accurately modelled by multi-generator fractals. Furthermore, we introduce fractal random Cantor bars as a candidate for generating both ordered and ‘chaotic’ superlattices, such as the ones found in silvery fish. A genetic algorithm is used to evolve optimal fractal random Cantor bars with multiple generators targeting several desired optical functions in the mid-infrared and the near-infrared. We present optimized superlattices demonstrating broadband reflection as well as single and multiple pass bands in the near-infrared regime. PMID:26763335

Interactive High-Relief Reconstruction for Organic and Double-Sided Objects from a Photo.

PubMed

Yeh, Chih-Kuo; Huang, Shi-Yang; Jayaraman, Pradeep Kumar; Fu, Chi-Wing; Lee, Tong-Yee

2017-07-01

We introduce an interactive user-driven method to reconstruct high-relief 3D geometry from a single photo. Particularly, we consider two novel but challenging reconstruction issues: i) common non-rigid objects whose shapes are organic rather than polyhedral/symmetric, and ii) double-sided structures, where front and back sides of some curvy object parts are revealed simultaneously on image. To address these issues, we develop a three-stage computational pipeline. First, we construct a 2.5D model from the input image by user-driven segmentation, automatic layering, and region completion, handling three common types of occlusion. Second, users can interactively mark-up slope and curvature cues on the image to guide our constrained optimization model to inflate and lift up the image layers. We provide real-time preview of the inflated geometry to allow interactive editing. Third, we stitch and optimize the inflated layers to produce a high-relief 3D model. Compared to previous work, we can generate high-relief geometry with large viewing angles, handle complex organic objects with multiple occluded regions and varying shape profiles, and reconstruct objects with double-sided structures. Lastly, we demonstrate the applicability of our method on a wide variety of input images with human, animals, flowers, etc.

Seismic Characterizations of Fractures: Dynamic Diagnostics

NASA Astrophysics Data System (ADS)

Pyrak-Nolte, L. J.

2017-12-01

Fracture geometry controls fluid flow in a fracture, affects mechanical stability and influences energy partitioning that affects wave scattering. Our ability to detect and monitor fracture evolution is controlled by the frequency of the signal used to probe a fracture system, i.e. frequency selects the scales. No matter the frequency chosen, some set of discontinuities will be optimal for detection because different wavelengths sample different subsets of fractures. The select subset of fractures is based on the stiffness of the fractures which in turn is linked to fluid flow. A goal is obtaining information from scales outside the optimal detection regime. Fracture geometry trajectories are a potential approach to drive a fracture system across observation scales, i.e. moving systems between effective medium and scattering regimes. Dynamic trajectories (such as perturbing stress, fluid pressure, chemical alteration, etc.) can be used to perturb fracture geometry to enhance scattering or give rise to discrete modes that are intimately related to the micro-structural evolution of a fracture. However, identification of these signal features will require methods for identifying these micro-structural signatures in complicated scattered fields. Acknowledgment: This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Geosciences Research Program under Award Number (DE-FG02-09ER16022).

Modeling and Tool Wear in Routing of CFRP

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iliescu, D.; Fernandez, A.; Gutierrez-Orrantia, M. E.

2011-01-17

This paper presents the prediction and evaluation of feed force in routing of carbon composite material. In order to extend tool life and improve quality of the machined surface, a better understanding of uncoated and coated tool behaviors is required. This work describes (1) the optimization of the geometry of multiple teeth tools minimizing the tool wear and the feed force, (2) the optimization of tool coating and (3) the development of a phenomenological model between the feed force, the routing parameters and the tool wear. The experimental results indicate that the feed rate, the cutting speed and the toolmore » wear are the most significant factors affecting the feed force. In the case of multiple teeth tools, a particular geometry with 14 teeth right helix right cut and 11 teeth left helix right cut gives the best results. A thick AlTiN coating or a diamond coating can dramatically improve the tool life while minimizing the axial force, roughness and delamination. A wear model has then been developed based on an abrasive behavior of the tool. The model links the feed rate to the tool geometry parameters (tool diameter), to the process parameters (feed rate, cutting speed and depth of cut) and to the wear. The model presented has been verified by experimental tests.« less

Study on design and cutting parameters of rotating needles for core biopsy.

PubMed

Giovannini, Marco; Ren, Huaqing; Cao, Jian; Ehmann, Kornel

2018-06-15

Core needle biopsies are widely adopted medical procedures that consist in the removal of biological tissue to better identify a lesion or an abnormality observed through a physical exam or a radiology scan. These procedures can provide significantly more information than most medical tests and they are usually performed on bone lesions, breast masses, lymph nodes and the prostate. The quality of the samples mainly depends on the forces exerted by the needle during the cutting process. The reduction of these forces is critical to extract high-quality tissue samples. The most critical factors that affect the cutting forces are the geometry of the needle tip and its motion while it is penetrating the tissue. However, optimal needle tip configurations and cutting parameters are not well established for rotating insertions. In this paper, the geometry and cutting forces of hollow needles are investigated. The fundamental goal of this study is to provide a series of guidelines for clinicians and surgeons to properly select the optimal tip geometries and speeds. Analytical models related to the cutting angles of several needle tip designs are presented and compared. Several needle tip geometries were manufactured from a 14-gauge cannula, commonly adopted during breast biopsies. The needles were then tested at different speeds and on different phantom tissues. According to these experimental measurements recommendations were formulated for rotating needle insertions. The findings of this study can be applied and extended to several biopsy procedures in which a cannula is used to extract tissue samples. Copyright © 2018 Elsevier Ltd. All rights reserved.

Planar differential mobility spectrometer as a pre-filter for atmospheric pressure ionization mass spectrometry

PubMed Central

Schneider, Bradley B.; Covey, Thomas R.; Coy, Stephen L.; Krylov, Evgeny V.

2010-01-01

Ion filters based on planar DMS can be integrated with the inlet configuration of most mass spectrometers, and are able to enhance the quality of mass analysis and quantitative accuracy by reducing chemical noise, and by pre-separating ions of similar mass. This paper is the first in a series of three papers describing the optimization of DMS / MS instrumentation. In this paper the important physical parameters of a planar DMS-MS interface including analyzer geometry, analyzer coupling to a mass spectrometer, and transport gas flow control are considered. The goal is to optimize ion transmission and transport efficiency, provide optimal and adjustable resolution, and produce stable operation under conditions of high sample contamination. We discuss the principles of DMS separations and highlight the theoretical underpinnings. The main differences between planar and cylindrical geometries are presented, including a discussion of the advantages and disadvantages of RF ion focusing. In addition, we present a description of optimization of the frequency and amplitude of the DMS fields for resolution and ion transmission, and a discussion of the influence and importance of ion residence time in DMS. We have constructed a mass spectrometer interface for planar geometries that takes advantage of atmospheric pressure gas dynamic principles, rather than ion focusing, to minimize ion losses from diffusion in the analyzer and to maximize total ion transport into the mass spectrometer. A variety of experimental results has been obtained that illustrate the performance of this type of interface, including tests of resistance to high contamination levels, and the separation of stereoisomers. In a subsequent publication the control of the chemical interactions that drive the separation process of a DMS / MS system will be considered. In a third publication we describe novel electronics designed to provide the high voltages asymmetric waveform fields (SV) required for these devices as well as the effects of different waveforms. PMID:21278836

A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol.

PubMed

Zheng, Yan-Zhen; Xu, Jing; Liang, Qin; Chen, Da-Fu; Guo, Rui; Fu, Zhong-Min

2017-08-01

Ethanol is one of the most commonly used solvents to extract flavonoids from propolis. Hydrogen bonding interactions play an important role in the properties of liquid system. The main objective of the work is to study the hydrogen bonding interactions between flavonoid and ethanol. Luteolin is a very common flavonoid that has been found in different geographical and botanical propolis. In this work, it was selected as the representative flavonoid to do detailed research. The study was performed from a theoretical perspective using density functional theory (DFT) method. After careful optimization, there exist nine optimized geometries for the luteolin - CH 3 CH 2 OH complex. The binding distance of X - H···O, and the bond length, vibrational frequency, and electron density changes of X - H all indicate the formation of the hydrogen bond in the optimized geometries. In the optimized geometries, it is found that: (1) except for the H2', H5', and H6', CH 3 CH 2 OH has formed hydrogen bonds with all the hydrogen and oxygen atoms in luteolin. The hydrogen atoms in the hydroxyl groups of luteolin form the strongest hydrogen bonds with CH 3 CH 2 OH; (2) all of the hydrogen bonds are closed-shell interactions; (3) the strongest hydrogen bond is the O3' - H3'···O in structure A, while the weakest one is the C3 - H3···O in structure E; (4) the hydrogen bonds of O3' - H3'···O, O - H···O4, O - H···O3' and O - H···O7 are medium strength and covalent dominant in nature. While the other hydrogen bonds are weak strength and possess a dominant character of the electrostatic interactions in nature.

Topology-optimized dual-polarization Dirac cones

NASA Astrophysics Data System (ADS)

Lin, Zin; Christakis, Lysander; Li, Yang; Mazur, Eric; Rodriguez, Alejandro W.; Lončar, Marko

2018-02-01

We apply a large-scale computational technique, known as topology optimization, to the inverse design of photonic Dirac cones. In particular, we report on a variety of photonic crystal geometries, realizable in simple isotropic dielectric materials, which exhibit dual-polarization Dirac cones. We present photonic crystals of different symmetry types, such as fourfold and sixfold rotational symmetries, with Dirac cones at different points within the Brillouin zone. The demonstrated and related optimization techniques open avenues to band-structure engineering and manipulating the propagation of light in periodic media, with possible applications to exotic optical phenomena such as effective zero-index media and topological photonics.

A programing system for research and applications in structural optimization

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, J.; Rogers, J. L., Jr.

1981-01-01

The flexibility necessary for such diverse utilizations is achieved by combining, in a modular manner, a state-of-the-art optimization program, a production level structural analysis program, and user supplied and problem dependent interface programs. Standard utility capabilities in modern computer operating systems are used to integrate these programs. This approach results in flexibility of the optimization procedure organization and versatility in the formulation of constraints and design variables. Features shown in numerical examples include: variability of structural layout and overall shape geometry, static strength and stiffness constraints, local buckling failure, and vibration constraints.

Structural Tailoring of Advanced Turboprops (STAT)

NASA Technical Reports Server (NTRS)

Brown, Kenneth W.

1988-01-01

This interim report describes the progress achieved in the structural Tailoring of Advanced Turboprops (STAT) program which was developed to perform numerical optimizations on highly swept propfan blades. The optimization procedure seeks to minimize an objective function, defined as either direct operating cost or aeroelastic differences between a blade and its scaled model, by tuning internal and external geometry variables that must satisfy realistic blade design constraints. This report provides a detailed description of the input, optimization procedures, approximate analyses and refined analyses, as well as validation test cases for the STAT program. In addition, conclusions and recommendations are summarized.

Optimal Design and Operation of Permanent Irrigation Systems

NASA Astrophysics Data System (ADS)

Oron, Gideon; Walker, Wynn R.

1981-01-01

Solid-set pressurized irrigation system design and operation are studied with optimization techniques to determine the minimum cost distribution system. The principle of the analysis is to divide the irrigation system into subunits in such a manner that the trade-offs among energy, piping, and equipment costs are selected at the minimum cost point. The optimization procedure involves a nonlinear, mixed integer approach capable of achieving a variety of optimal solutions leading to significant conclusions with regard to the design and operation of the system. Factors investigated include field geometry, the effect of the pressure head, consumptive use rates, a smaller flow rate in the pipe system, and outlet (sprinkler or emitter) discharge.

Computer program optimizes design of nuclear radiation shields

NASA Technical Reports Server (NTRS)

Lahti, G. P.

1971-01-01

Computer program, OPEX 2, determines minimum weight, volume, or cost for shields. Program incorporates improved coding, simplified data input, spherical geometry, and an expanded output. Method is capable of altering dose-thickness relationship when a shield layer has been removed.

Optimization of beam orientation in radiotherapy using planar geometry

NASA Astrophysics Data System (ADS)

Haas, O. C. L.; Burnham, K. J.; Mills, J. A.

1998-08-01

This paper proposes a new geometrical formulation of the coplanar beam orientation problem combined with a hybrid multiobjective genetic algorithm. The approach is demonstrated by optimizing the beam orientation in two dimensions, with the objectives being formulated using planar geometry. The traditional formulation of the objectives associated with the organs at risk has been modified to account for the use of complex dose delivery techniques such as beam intensity modulation. The new algorithm attempts to replicate the approach of a treatment planner whilst reducing the amount of computation required. Hybrid genetic search operators have been developed to improve the performance of the genetic algorithm by exploiting problem-specific features. The multiobjective genetic algorithm is formulated around the concept of Pareto optimality which enables the algorithm to search in parallel for different objectives. When the approach is applied without constraining the number of beams, the solution produces an indication of the minimum number of beams required. It is also possible to obtain non-dominated solutions for various numbers of beams, thereby giving the clinicians a choice in terms of the number of beams as well as in the orientation of these beams.

Study on detection geometry and detector shielding for portable PGNAA system using PHITS

NASA Astrophysics Data System (ADS)

Ithnin, H.; Dahing, L. N. S.; Lip, N. M.; Rashid, I. Q. Abd; Mohamad, E. J.

2018-01-01

Prompt gamma-ray neutron activation analysis (PGNAA) measurements require efficient detectors for gamma-ray detection. Apart from experimental studies, the Monte Carlo (MC) method has become one of the most popular tools in detector studies. The absolute efficiency for a 2 × 2 inch cylindrical Sodium Iodide (NaI) detector has been modelled using the PHITS software and compared with previous studies in literature. In the present work, PHITS code is used for optimization of portable PGNAA system using the validated NaI detector. The detection geometry is optimized by moving the detector along the sample to find the highest intensity of the prompt gamma generated from the sample. Shielding material for the validated NaI detector is also studied to find the best option for the PGNAA system setup. The result shows the optimum distance for detector is on the surface of the sample and around 15 cm from the source. The results specify that this process can be followed to determine the best setup for PGNAA system for a different sample size and detector type. It can be concluded that data from PHITS code is a strong tool not only for efficiency studies but also for optimization of PGNAA system.

Knowledge Discovery for Transonic Regional-Jet Wing through Multidisciplinary Design Exploration

NASA Astrophysics Data System (ADS)

Chiba, Kazuhisa; Obayashi, Shigeru; Morino, Hiroyuki

Data mining is an important facet of solving multi-objective optimization problem. Because it is one of the effective manner to discover the design knowledge in the multi-objective optimization problem which obtains large data. In the present study, data mining has been performed for a large-scale and real-world multidisciplinary design optimization (MDO) to provide knowledge regarding the design space. The MDO among aerodynamics, structures, and aeroelasticity of the regional-jet wing was carried out using high-fidelity evaluation models on the adaptive range multi-objective genetic algorithm. As a result, nine non-dominated solutions were generated and used for tradeoff analysis among three objectives. All solutions evaluated during the evolution were analyzed for the tradeoffs and influence of design variables using a self-organizing map to extract key features of the design space. Although the MDO results showed the inverted gull-wings as non-dominated solutions, one of the key features found by data mining was the non-gull wing geometry. When this knowledge was applied to one optimum solution, the resulting design was found to have better performance compared with the original geometry designed in the conventional manner.

Pulsed-voltage atom probe tomography of low conductivity and insulator materials by application of ultrathin metallic coating on nanoscale specimen geometry.

PubMed

Adineh, Vahid R; Marceau, Ross K W; Chen, Yu; Si, Kae J; Velkov, Tony; Cheng, Wenlong; Li, Jian; Fu, Jing

2017-10-01

We present a novel approach for analysis of low-conductivity and insulating materials with conventional pulsed-voltage atom probe tomography (APT), by incorporating an ultrathin metallic coating on focused ion beam prepared needle-shaped specimens. Finite element electrostatic simulations of coated atom probe specimens were performed, which suggest remarkable improvement in uniform voltage distribution and subsequent field evaporation of the insulated samples with a metallic coating of approximately 10nm thickness. Using design of experiment technique, an experimental investigation was performed to study physical vapor deposition coating of needle specimens with end tip radii less than 100nm. The final geometries of the coated APT specimens were characterized with high-resolution scanning electron microscopy and transmission electron microscopy, and an empirical model was proposed to determine the optimal coating thickness for a given specimen size. The optimal coating strategy was applied to APT specimens of resin embedded Au nanospheres. Results demonstrate that the optimal coating strategy allows unique pulsed-voltage atom probe analysis and 3D imaging of biological and insulated samples. Copyright © 2017 Elsevier B.V. All rights reserved.

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

NASA Astrophysics Data System (ADS)

Hait, Diptarka; Head-Gordon, Martin

2018-05-01

Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to the incorporation of correlation effects from unoccupied orbitals via second order perturbation theory (PT2). The xDH family of DH functionals calculate energy directly from orbitals optimized by a lower level approach like B3LYP, without self-consistent optimization. XYG3 and XYGJ-OS are two widely used xDH functionals that are known to be quite accurate at equilibrium geometries. Here, we show that the XYG3 and XYGJ-OS functionals can be ill behaved for stretched bonds well beyond the Coulson-Fischer point, predicting unphysical dipole moments and humps in potential energy curves for some simple systems like the hydrogen fluoride molecule. Numerical experiments and analysis show that these failures are not due to PT2. Instead, a large mismatch at stretched bond-lengths between the reference B3LYP orbitals and the optimized orbitals associated with the non-PT2 part of XYG3 leads to an unphysically large non-Hellman-Feynman contribution to first order properties like forces and electron densities.

Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method

NASA Astrophysics Data System (ADS)

Kitagawa, Yasutaka; Saito, Toru; Nakanishi, Yasuyuki; Kataoka, Yusuke; Matsui, Toru; Kawakami, Takashi; Okumura, Mitsutaka; Yamaguchi, Kizashi

2009-10-01

Spin contamination errors of a broken-symmetry (BS) method in optimized structural parameters of the singlet methylene (1A1) molecule are quantitatively estimated for the Hartree-Fock (HF) method, post-HF methods (CID, CCD, MP2, MP3, MP4(SDQ)), and a hybrid DFT (B3LYP) method. For the purpose, the optimized geometry by the BS method is compared with that of an approximate spin projection (AP) method. The difference between the BS and the AP methods is about 10-20° in the HCH angle. In order to examine the basis set dependency of the spin contamination error, calculated results by STO-3G, 6-31G*, and 6-311++G** are compared. The error depends on the basis sets, but the tendencies of each method are classified into two types. Calculated energy splitting values between the triplet and the singlet states (ST gap) indicate that the contamination of the stable triplet state makes the BS singlet solution stable and the ST gap becomes small. The energy order of the spin contamination error in the ST gap is estimated to be 10-1 eV.

Evaluation of the Intel Xeon Phi 7120 and NVIDIA K80 as accelerators for two-dimensional panel codes

PubMed Central

2017-01-01

To optimize the geometry of airfoils for a specific application is an important engineering problem. In this context genetic algorithms have enjoyed some success as they are able to explore the search space without getting stuck in local optima. However, these algorithms require the computation of aerodynamic properties for a significant number of airfoil geometries. Consequently, for low-speed aerodynamics, panel methods are most often used as the inner solver. In this paper we evaluate the performance of such an optimization algorithm on modern accelerators (more specifically, the Intel Xeon Phi 7120 and the NVIDIA K80). For that purpose, we have implemented an optimized version of the algorithm on the CPU and Xeon Phi (based on OpenMP, vectorization, and the Intel MKL library) and on the GPU (based on CUDA and the MAGMA library). We present timing results for all codes and discuss the similarities and differences between the three implementations. Overall, we observe a speedup of approximately 2.5 for adding an Intel Xeon Phi 7120 to a dual socket workstation and a speedup between 3.4 and 3.8 for adding a NVIDIA K80 to a dual socket workstation. PMID:28582389

Evaluation of the Intel Xeon Phi 7120 and NVIDIA K80 as accelerators for two-dimensional panel codes.

PubMed

Einkemmer, Lukas

2017-01-01

To optimize the geometry of airfoils for a specific application is an important engineering problem. In this context genetic algorithms have enjoyed some success as they are able to explore the search space without getting stuck in local optima. However, these algorithms require the computation of aerodynamic properties for a significant number of airfoil geometries. Consequently, for low-speed aerodynamics, panel methods are most often used as the inner solver. In this paper we evaluate the performance of such an optimization algorithm on modern accelerators (more specifically, the Intel Xeon Phi 7120 and the NVIDIA K80). For that purpose, we have implemented an optimized version of the algorithm on the CPU and Xeon Phi (based on OpenMP, vectorization, and the Intel MKL library) and on the GPU (based on CUDA and the MAGMA library). We present timing results for all codes and discuss the similarities and differences between the three implementations. Overall, we observe a speedup of approximately 2.5 for adding an Intel Xeon Phi 7120 to a dual socket workstation and a speedup between 3.4 and 3.8 for adding a NVIDIA K80 to a dual socket workstation.

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations.

PubMed

Sangeetha, V; Govindarajan, M; Kanagathara, N; Marchewka, M K; Gunasekaran, S; Anbalagan, G

2014-05-05

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted. Copyright © 2014 Elsevier B.V. All rights reserved.

Integration of aerial oblique imagery and terrestrial imagery for optimized 3D modeling in urban areas

NASA Astrophysics Data System (ADS)

Wu, Bo; Xie, Linfu; Hu, Han; Zhu, Qing; Yau, Eric

2018-05-01

Photorealistic three-dimensional (3D) models are fundamental to the spatial data infrastructure of a digital city, and have numerous potential applications in areas such as urban planning, urban management, urban monitoring, and urban environmental studies. Recent developments in aerial oblique photogrammetry based on aircraft or unmanned aerial vehicles (UAVs) offer promising techniques for 3D modeling. However, 3D models generated from aerial oblique imagery in urban areas with densely distributed high-rise buildings may show geometric defects and blurred textures, especially on building façades, due to problems such as occlusion and large camera tilt angles. Meanwhile, mobile mapping systems (MMSs) can capture terrestrial images of close-range objects from a complementary view on the ground at a high level of detail, but do not offer full coverage. The integration of aerial oblique imagery with terrestrial imagery offers promising opportunities to optimize 3D modeling in urban areas. This paper presents a novel method of integrating these two image types through automatic feature matching and combined bundle adjustment between them, and based on the integrated results to optimize the geometry and texture of the 3D models generated from aerial oblique imagery. Experimental analyses were conducted on two datasets of aerial and terrestrial images collected in Dortmund, Germany and in Hong Kong. The results indicate that the proposed approach effectively integrates images from the two platforms and thereby improves 3D modeling in urban areas.

A full-wave Helmholtz model for continuous-wave ultrasound transmission.

PubMed

Huttunen, Tomi; Malinen, Matti; Kaipio, Jari P; White, Phillip Jason; Hynynen, Kullervo

2005-03-01

A full-wave Helmholtz model of continuous-wave (CW) ultrasound fields may offer several attractive features over widely used partial-wave approximations. For example, many full-wave techniques can be easily adjusted for complex geometries, and multiple reflections of sound are automatically taken into account in the model. To date, however, the full-wave modeling of CW fields in general 3D geometries has been avoided due to the large computational cost associated with the numerical approximation of the Helmholtz equation. Recent developments in computing capacity together with improvements in finite element type modeling techniques are making possible wave simulations in 3D geometries which reach over tens of wavelengths. The aim of this study is to investigate the feasibility of a full-wave solution of the 3D Helmholtz equation for modeling of continuous-wave ultrasound fields in an inhomogeneous medium. The numerical approximation of the Helmholtz equation is computed using the ultraweak variational formulation (UWVF) method. In addition, an inverse problem technique is utilized to reconstruct the velocity distribution on the transducer which is used to model the sound source in the UWVF scheme. The modeling method is verified by comparing simulated and measured fields in the case of transmission of 531 kHz CW fields through layered plastic plates. The comparison shows a reasonable agreement between simulations and measurements at low angles of incidence but, due to mode conversion, the Helmholtz model becomes insufficient for simulating ultrasound fields in plates at large angles of incidence.

Abstract ID: 242 Simulation of a Fast Timing Micro-Pattern Gaseous Detector for TOF-PET.

PubMed

Radogna, Raffaella; Verwilligen, Piet

2018-01-01

Micro-Pattern Gas Detectors (MPGDs) are a new generation of gaseous detectors that have been developed thanks to advances in micro-structure technology. The main features of the MPGDs are: high rate capability (>50 MHz/cm 2 ); excellent spatial resolution (down to 50 μm); good time resolution (down to 3 ns); reduced radiation length, affordable costs, and possible flexible geometries. A new detector layout has been recently proposed that aims at combining both the high spatial resolution and high rate capability (100 MHz/cm 2 ) of the current state-of-the-art MPGDs with a high time resolution. This new type of MPGD is named the Fast Timing MPGD (FTM) detector [1,2]. The FTM developed for detecting charged particles can potentially reach sub-millimeter spatial resolution and 100 ps time resolution. This contribution introduces a Fast Timing MPGD technology optimized to detect photons, as an innovative PET imaging detector concept and emphases the importance of full detector simulation to guide the design of the detector geometry. The design and development of a new FTM, combining excellent time and spatial resolution, while exploiting the advantages of a reasonable energy resolution, will be a boost for the design of affordable TOF-PET scanner with improved image contrast. The use of such an affordable gas detector allows to instrument large areas in a cost-effective way, and to increase in image contrast for shorter scanning times (lowering the risk for the patient) and better diagnosis of the disease. In this report a dedicated simulation study is performed to optimize the detector design in the contest of the INFN project MPGD-Fatima. Results are obtained with ANSYS, COMSOL, GARFIELD++ and GEANT4 simulation tools. The final detector layout will be trade-off between fast time and good energy resolution. Copyright © 2017.

Design and Optimization of Resorbable Silk Internal Fixation Devices

NASA Astrophysics Data System (ADS)

Haas, Dylan S.

Limitations of current material options for internal fracture fixation devices have resulted in a large gap between user needs and hardware function. Metal systems offer robust mechanical strength and ease of implantation but require secondary surgery for removal and/or result in long-term complications (infection, palpability, sensitivity, etc.). Current resorbable devices eliminate the need for second surgery and long-term complications but are still associated with negative host response as well as limited functionality and more difficult implantation. There is a definitive need for orthopedic hardware that is mechanically capable of immediate fracture stabilization and fracture fixation during healing, can safely biodegrade while allowing complete bone remodeling, can be resterilized for reuse, and is easily implantable (self-tapping). Previous work investigated the use of silk protein to produce resorbable orthopedic hardware for non- load bearing fracture fixation. In this study, silk orthopedic hardware was further investigated and optimized in order to better understand the ability of silk as a fracture fixation system and more closely meet the unfulfilled market needs. Solvent-based and aqueous-based silk processing formulations were cross-linked with methanol to induce beta sheet structure, dried, autoclaved and then machined to the desired device/geometry. Silk hardware was evaluated for dry, hydrated and fatigued (cyclic) mechanical properties, in vitro degradation, resterilization, functionalization with osteoinductive molecules and implantation technique for fracture fixation. Mechanical strength showed minor improvements from previous results, but remains comparable to current resorbable fixation systems with the advantages of self-tapping ability for ease of implantation, full degradation in 10 months, ability to be resterilized and reused, and ability to release molecules for osteoinudction. In vivo assessment confirmed biocompatibility, showed improved bone deposition and remodeling with functionalization and showed promising feasibility of fracture fixations with minor adjustments to geometry. The proposed silk orthopedic hardware exhibits high potential as a resorbable fixation system that can bridge the gap between the current materials for internal fixation devices.

Rapid optimization of tension distribution for cable-driven parallel manipulators with redundant cables

NASA Astrophysics Data System (ADS)

Ouyang, Bo; Shang, Weiwei

2016-03-01

The solution of tension distributions is infinite for cable-driven parallel manipulators(CDPMs) with redundant cables. A rapid optimization method for determining the optimal tension distribution is presented. The new optimization method is primarily based on the geometry properties of a polyhedron and convex analysis. The computational efficiency of the optimization method is improved by the designed projection algorithm, and a fast algorithm is proposed to determine which two of the lines are intersected at the optimal point. Moreover, a method for avoiding the operating point on the lower tension limit is developed. Simulation experiments are implemented on a six degree-of-freedom(6-DOF) CDPM with eight cables, and the results indicate that the new method is one order of magnitude faster than the standard simplex method. The optimal distribution of tension distribution is thus rapidly established on real-time by the proposed method.

Improving of the working process of axial compressors of gas turbine engines by using an optimization method

NASA Astrophysics Data System (ADS)

Marchukov, E.; Egorov, I.; Popov, G.; Baturin, O.; Goriachkin, E.; Novikova, Y.; Kolmakova, D.

2017-08-01

The article presents one optimization method for improving of the working process of an axial compressor of gas turbine engine. Developed method allows to perform search for the best geometry of compressor blades automatically by using optimization software IOSO and CFD software NUMECA Fine/Turbo. Optimization was performed by changing the form of the middle line in the three sections of each blade and shifts of three sections of the guide vanes in the circumferential and axial directions. The calculation of the compressor parameters was performed for work and stall point of its performance map on each optimization step. Study was carried out for seven-stage high-pressure compressor and three-stage low-pressure compressors. As a result of optimization, improvement of efficiency was achieved for all investigated compressors.

Optimal Energy Efficiency Fairness of Nodes in Wireless Powered Communication Networks.

PubMed

Zhang, Jing; Zhou, Qingjie; Ng, Derrick Wing Kwan; Jo, Minho

2017-09-15

In wireless powered communication networks (WPCNs), it is essential to research energy efficiency fairness in order to evaluate the balance of nodes for receiving information and harvesting energy. In this paper, we propose an efficient iterative algorithm for optimal energy efficiency proportional fairness in WPCN. The main idea is to use stochastic geometry to derive the mean proportionally fairness utility function with respect to user association probability and receive threshold. Subsequently, we prove that the relaxed proportionally fairness utility function is a concave function for user association probability and receive threshold, respectively. At the same time, a sub-optimal algorithm by exploiting alternating optimization approach is proposed. Through numerical simulations, we demonstrate that our sub-optimal algorithm can obtain a result close to optimal energy efficiency proportional fairness with significant reduction of computational complexity.

Optimal Energy Efficiency Fairness of Nodes in Wireless Powered Communication Networks

PubMed Central

Zhou, Qingjie; Ng, Derrick Wing Kwan; Jo, Minho

2017-01-01

In wireless powered communication networks (WPCNs), it is essential to research energy efficiency fairness in order to evaluate the balance of nodes for receiving information and harvesting energy. In this paper, we propose an efficient iterative algorithm for optimal energy efficiency proportional fairness in WPCN. The main idea is to use stochastic geometry to derive the mean proportionally fairness utility function with respect to user association probability and receive threshold. Subsequently, we prove that the relaxed proportionally fairness utility function is a concave function for user association probability and receive threshold, respectively. At the same time, a sub-optimal algorithm by exploiting alternating optimization approach is proposed. Through numerical simulations, we demonstrate that our sub-optimal algorithm can obtain a result close to optimal energy efficiency proportional fairness with significant reduction of computational complexity. PMID:28914818

Parametric weight evaluation of joined wings by structural optimization

NASA Technical Reports Server (NTRS)

Miura, Hirokazu; Shyu, Albert T.; Wolkovitch, Julian

1988-01-01

Joined-wing aircraft employ tandem wings having positive and negative sweep and dihedral, arranged to form diamond shapes in both plan and front views. An optimization method was applied to study the effects of joined-wing geometry parameters on structural weight. The lightest wings were obtained by increasing dihedral and taper ratio, decreasing sweep and span, increasing fraction of airfoil chord occupied by structural box, and locating the joint inboard of the front wing tip.

Process optimization electrospinning fibrous material based on polyhydroxybutyrate

NASA Astrophysics Data System (ADS)

Olkhov, A. A.; Tyubaeva, P. M.; Staroverova, O. V.; Mastalygina, E. E.; Popov, A. A.; Ischenko, A. A.; Iordanskii, A. L.

2016-05-01

The article analyzes the influence of the main technological parameters of electrostatic spinning on the morphology and properties of ultrathin fibers on the basis of polyhydroxybutyrate. It is found that the electric conductivity and viscosity of the spinning solution affects the process of forming fibers macrostructure. The fiber-based materials PHB lets control geometry and optimize the viscosity and conductivity of a spinning solution. The resulting fibers have found use in medicine, particularly in the construction elements musculoskeletal.

Midfield wireless powering of subwavelength autonomous devices.

PubMed

Kim, Sanghoek; Ho, John S; Poon, Ada S Y

2013-05-17

We obtain an analytical bound on the efficiency of wireless power transfer to a weakly coupled device. The optimal source is solved for a multilayer geometry in terms of a representation based on the field equivalence principle. The theory reveals that optimal power transfer exploits the properties of the midfield to achieve efficiencies far greater than conventional coil-based designs. As a physical realization of the source, we present a slot array structure whose performance closely approaches the theoretical bound.

Realistic sampling of amino acid geometries for a multipolar polarizable force field

PubMed Central

Hughes, Timothy J.; Cardamone, Salvatore

2015-01-01

The Quantum Chemical Topological Force Field (QCTFF) uses the machine learning method kriging to map atomic multipole moments to the coordinates of all atoms in the molecular system. It is important that kriging operates on relevant and realistic training sets of molecular geometries. Therefore, we sampled single amino acid geometries directly from protein crystal structures stored in the Protein Databank (PDB). This sampling enhances the conformational realism (in terms of dihedral angles) of the training geometries. However, these geometries can be fraught with inaccurate bond lengths and valence angles due to artefacts of the refinement process of the X‐ray diffraction patterns, combined with experimentally invisible hydrogen atoms. This is why we developed a hybrid PDB/nonstationary normal modes (NM) sampling approach called PDB/NM. This method is superior over standard NM sampling, which captures only geometries optimized from the stationary points of single amino acids in the gas phase. Indeed, PDB/NM combines the sampling of relevant dihedral angles with chemically correct local geometries. Geometries sampled using PDB/NM were used to build kriging models for alanine and lysine, and their prediction accuracy was compared to models built from geometries sampled from three other sampling approaches. Bond length variation, as opposed to variation in dihedral angles, puts pressure on prediction accuracy, potentially lowering it. Hence, the larger coverage of dihedral angles of the PDB/NM method does not deteriorate the predictive accuracy of kriging models, compared to the NM sampling around local energetic minima used so far in the development of QCTFF. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26235784

A Computational Approach to Model Vascular Adaptation During Chronic Hemodialysis: Shape Optimization as a Substitute for Growth Modeling

NASA Astrophysics Data System (ADS)

Mahmoudzadeh Akherat, S. M. Javid; Boghosian, Michael; Cassel, Kevin; Hammes, Mary

2015-11-01

End-stage-renal disease patients depend on successful long-term hemodialysis via vascular access, commonly facilitated via a Brachiocephalic Fistula (BCF). The primary cause of BCF failure is Cephalic Arch Stenosis (CAS). It is believed that low Wall Shear Stress (WSS) regions, which occur because of the high flow rates through the natural bend in the cephalic vein, create hemodynamic circumstances that trigger the onset and development of Intimal Hyperplasia (IH) and subsequent CAS. IH is hypothesized to be a natural effort to reshape the vessel, aiming to bring the WSS values back to a physiologically acceptable range. We seek to explore the correlation between regions of low WSS and subsequent IH and CAS in patient-specific geometries. By utilizing a shape optimization framework, a method is proposed to predict cardiovascular adaptation that could potentially be an alternative to vascular growth and remodeling. Based on an objective functional that seeks to alter the vessel shape in such a way as to readjust the WSS to be within the normal physiological range, CFD and shape optimization are then coupled to investigate whether the optimal shape evolution is correlated with actual patient-specific geometries thereafter. Supported by the National Institute of Diabetes and Digestive and Kidney Diseases of the National Institutes of Health (R01 DK90769).

New technologies for advanced three-dimensional optimum shape design in aeronautics

NASA Astrophysics Data System (ADS)

Dervieux, Alain; Lanteri, Stéphane; Malé, Jean-Michel; Marco, Nathalie; Rostaing-Schmidt, Nicole; Stoufflet, Bruno

1999-05-01

The analysis of complex flows around realistic aircraft geometries is becoming more and more predictive. In order to obtain this result, the complexity of flow analysis codes has been constantly increasing, involving more refined fluid models and sophisticated numerical methods. These codes can only run on top computers, exhausting their memory and CPU capabilities. It is, therefore, difficult to introduce best analysis codes in a shape optimization loop: most previous works in the optimum shape design field used only simplified analysis codes. Moreover, as the most popular optimization methods are the gradient-based ones, the more complex the flow solver, the more difficult it is to compute the sensitivity code. However, emerging technologies are contributing to make such an ambitious project, of including a state-of-the-art flow analysis code into an optimisation loop, feasible. Among those technologies, there are three important issues that this paper wishes to address: shape parametrization, automated differentiation and parallel computing. Shape parametrization allows faster optimization by reducing the number of design variable; in this work, it relies on a hierarchical multilevel approach. The sensitivity code can be obtained using automated differentiation. The automated approach is based on software manipulation tools, which allow the differentiation to be quick and the resulting differentiated code to be rather fast and reliable. In addition, the parallel algorithms implemented in this work allow the resulting optimization software to run on increasingly larger geometries. Copyright

Resonance phenomena in a time-dependent, three-dimensional model of an idealized eddy

NASA Astrophysics Data System (ADS)

Rypina, I. I.; Pratt, L. J.; Wang, P.; Äe; -zgökmen, T. M.; Mezic, I.

2015-08-01

We analyze the geometry of Lagrangian motion and material barriers in a time-dependent, three-dimensional, Ekman-driven, rotating cylinder flow, which serves as an idealization for an isolated oceanic eddy and other overturning cells with cylindrical geometry in the ocean and atmosphere. The flow is forced at the top through an oscillating upper lid, and the response depends on the frequency and amplitude of lid oscillations. In particular, the Lagrangian geometry changes near the resonant tori of the unforced flow, whose frequencies are rationally related to the forcing frequencies. Multi-scale analytical expansions are used to simplify the flow in the vicinity of resonant trajectories and to investigate the resonant flow geometries. The resonance condition and scaling can be motivated by simple physical argument. The theoretically predicted flow geometries near resonant trajectories have then been confirmed through numerical simulations in a phenomenological model and in a full solution of the Navier-Stokes equations.

Integrating NOE and RDC using sum-of-squares relaxation for protein structure determination.

PubMed

Khoo, Y; Singer, A; Cowburn, D

2017-07-01

We revisit the problem of protein structure determination from geometrical restraints from NMR, using convex optimization. It is well-known that the NP-hard distance geometry problem of determining atomic positions from pairwise distance restraints can be relaxed into a convex semidefinite program (SDP). However, often the NOE distance restraints are too imprecise and sparse for accurate structure determination. Residual dipolar coupling (RDC) measurements provide additional geometric information on the angles between atom-pair directions and axes of the principal-axis-frame. The optimization problem involving RDC is highly non-convex and requires a good initialization even within the simulated annealing framework. In this paper, we model the protein backbone as an articulated structure composed of rigid units. Determining the rotation of each rigid unit gives the full protein structure. We propose solving the non-convex optimization problems using the sum-of-squares (SOS) hierarchy, a hierarchy of convex relaxations with increasing complexity and approximation power. Unlike classical global optimization approaches, SOS optimization returns a certificate of optimality if the global optimum is found. Based on the SOS method, we proposed two algorithms-RDC-SOS and RDC-NOE-SOS, that have polynomial time complexity in the number of amino-acid residues and run efficiently on a standard desktop. In many instances, the proposed methods exactly recover the solution to the original non-convex optimization problem. To the best of our knowledge this is the first time SOS relaxation is introduced to solve non-convex optimization problems in structural biology. We further introduce a statistical tool, the Cramér-Rao bound (CRB), to provide an information theoretic bound on the highest resolution one can hope to achieve when determining protein structure from noisy measurements using any unbiased estimator. Our simulation results show that when the RDC measurements are corrupted by Gaussian noise of realistic variance, both SOS based algorithms attain the CRB. We successfully apply our method in a divide-and-conquer fashion to determine the structure of ubiquitin from experimental NOE and RDC measurements obtained in two alignment media, achieving more accurate and faster reconstructions compared to the current state of the art.

A Comparison of Ultrasound Tomography Methods in Circular Geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leach, R R; Azevedo, S G; Berryman, J G

2002-01-24

Extremely high quality data was acquired using an experimental ultrasound scanner developed at Lawrence Livermore National Laboratory using a 2D ring geometry with up to 720 transmitter/receiver transducer positions. This unique geometry allows reflection and transmission modes and transmission imaging and quantification of a 3D volume using 2D slice data. Standard image reconstruction methods were applied to the data including straight-ray filtered back projection, reflection tomography, and diffraction tomography. Newer approaches were also tested such as full wave, full wave adjoint method, bent-ray filtered back projection, and full-aperture tomography. A variety of data sets were collected including a formalin-fixed humanmore » breast tissue sample, a commercial ultrasound complex breast phantom, and cylindrical objects with and without inclusions. The resulting reconstruction quality of the images ranges from poor to excellent. The method and results of this study are described including like-data reconstructions produced by different algorithms with side-by-side image comparisons. Comparisons to medical B-scan and x-ray CT scan images are also shown. Reconstruction methods with respect to image quality using resolution, noise, and quantitative accuracy, and computational efficiency metrics will also be discussed.« less

Optimization of the spatial resolution for the GE discovery PET/CT 710 by using NEMA NU 2-2007 standards

NASA Astrophysics Data System (ADS)

Yoon, Hyun Jin; Jeong, Young Jin; Son, Hye Joo; Kang, Do-Young; Hyun, Kyung-Yae; Lee, Min-Kyung

2015-01-01

The spatial resolution in positron emission tomography (PET) is fundamentally limited by the geometry of the detector element, the positron's recombination range with electrons, the acollinearity of the positron, the crystal decoding error, the penetration into the detector ring, and the reconstruction algorithms. In this paper, optimized parameters are suggested to produce high-resolution PET images by using an iterative reconstruction algorithm. A phantom with three point sources structured with three capillary tubes was prepared with an axial extension of less than 1 mm and was filled with 18F-fluorodeoxyglucose (18F-FDG) with concentrations above 200 MBq/cc. The performance measures of all the PET images were acquired according to the National Electrical Manufacturers Association (NEMA) NU 2-2007 standards procedures. The parameters for the iterative reconstruction were adjusted around the values recommended by General Electric GE, and the optimized values of the spatial resolution and the full width at half maximum (FWHM) or the full width at tenth of maximum (FWTM) values were found for the best PET resolution. The axial and the transverse spatial resolutions, according to the filtered back-projection (FBP) at 1 cm off-axis, were 4.81 and 4.48 mm, respectively. The axial and the transaxial spatial resolutions at 10 cm off-axis were 5.63 mm and 5.08 mm, respectively, and the trans-axial resolution at 10 cm was evaluated as the average of the radial and the tangential measurements. The recommended optimized parameters of the spatial resolution according to the NEMA phantom for the number of subsets, the number of iterations, and the Gaussian post-filter are 12, 3, and 3 mm for the iterative reconstruction VUE Point HD without the SharpIR algorithm (HD), and 12, 12, and 5.2 mm with SharpIR (HD.S), respectively, according to the Advantage Workstation Volume Share 5 (AW4.6). The performance measurements for the GE Discovery PET/CT 710 using the NEMA NU 2-2007 standards from our results will be helpful in the quantitative analysis of PET scanner images. The spatial resolution was modified more by using an improved algorithm such as HD.S, than by using HD and FBP. The use of the optimized parameters for iterative reconstructions is strongly recommended for qualitative images from the GE Discovery PET/CT 710 scanner.

Double quantum coherence ESR spectroscopy and quantum chemical calculations on a BDPA biradical.

PubMed

Haeri, Haleh Hashemi; Spindler, Philipp; Plackmeyer, Jörn; Prisner, Thomas

2016-10-26

Carbon-centered radicals are interesting alternatives to otherwise commonly used nitroxide spin labels for dipolar spectroscopy techniques because of their narrow ESR linewidth. Herein, we present a novel BDPA biradical, where two BDPA (α,α,γ,γ-bisdiphenylene-β-phenylallyl) radicals are covalently tethered by a saturated biphenyl acetylene linker. The inter-spin distance between the two spin carrier fragments was measured using double quantum coherence (DQC) ESR methodology. The DQC experiment revealed a mean distance of only 1.8 nm between the two unpaired electron spins. This distance is shorter than the predictions based on a simple modelling of the biradical geometry with the electron spins located at the central carbon atoms. Therefore, DFT (density functional theory) calculations were performed to obtain a picture of the spin delocalization, which may give rise to a modified dipolar interaction tensor, and to find those conformations that correspond best to the experimentally observed inter-spin distance. Quantum chemical calculations showed that the attachment of the biphenyl acetylene linker at the second position of the fluorenyl ring of BDPA did not affect the spin population or geometry of the BDPA radical. Therefore, spin delocalization and geometry optimization of each BDPA moiety could be performed on the monomeric unit alone. The allylic dihedral angle θ 1 between the fluorenyl rings in the monomer subunit was determined to be 30° or 150° using quantum chemical calculations. The proton hyperfine coupling constant calculated from both energy minima was in very good agreement with literature values. Based on the optimal monomer geometries and spin density distributions, the dipolar coupling interaction between both BDPA units could be calculated for several dimer geometries. It was shown that the rotation of the BDPA units around the linker axis (θ 2 ) does not significantly influence the dipolar coupling strength when compared to the allylic dihedral angle θ 1 . A good agreement between the experimental and calculated dipolar coupling was found for θ 1 = 30°.

Influence of geometry and material of insulating posts on particle trapping using positive dielectrophoresis.

PubMed

Pesch, Georg R; Du, Fei; Baune, Michael; Thöming, Jorg

2017-02-03

Insulator-based dielectrophoresis (iDEP) is a powerful particle analysis technique based on electric field scattering at material boundaries which can be used, for example, for particle filtration or to achieve chromatographic separation. Typical devices consist of microchannels containing an array of posts but large scale application was also successfully tested. Distribution and magnitude of the generated field gradients and thus the possibility to trap particles depends apart from the applied field strength on the material combination between post and surrounding medium and on the boundary shape. In this study we simulate trajectories of singe particles under the influence of positive DEP that are flowing past one single post due to an external fluid flow. We analyze the influence of key parameters (excitatory field strength, fluid flow velocity, particle size, distance from the post, post size, and cross-sectional geometry) on two benchmark criteria, i.e., a critical initial distance from the post so that trapping still occurs (at fixed particle size) and a critical minimum particle size necessary for trapping (at fixed initial distance). Our approach is fundamental and not based on finding an optimal geometry of insulating structures but rather aims to understand the underlying phenomena of particle trapping. A sensitivity analysis reveals that electric field strength and particle size have the same impact, as have fluid flow velocity and post dimension. Compared to these parameters the geometry of the post's cross-section (i.e. rhomboidal or elliptical with varying width-to-height or aspect ratio) has a rather small influence but can be used to optimize the trapping efficiency at a specific distance. We hence found an ideal aspect ratio for trapping for each base geometry and initial distance to the tip which is independent of the other parameters. As a result we present design criteria which we believe to be a valuable addition to the existing literature. Copyright © 2016 Elsevier B.V. All rights reserved.

Geometry optimization of linear and annular plasma synthetic jet actuators

NASA Astrophysics Data System (ADS)

Neretti, G.; Seri, P.; Taglioli, M.; Shaw, A.; Iza, F.; Borghi, C. A.

2017-01-01

The electrohydrodynamic (EHD) interaction induced in atmospheric air pressure by a surface dielectric barrier discharge (DBD) actuator has been experimentally investigated. Plasma synthetic jet actuators (PSJAs) are DBD actuators able to induce an air stream perpendicular to the actuator surface. These devices can be used in the field of aerodynamics to prevent or induce flow separation, modify the laminar to turbulent transition inside the boundary layer, and stabilize or mix air flows. They can also be used to enhance indirect plasma treatment effects, increasing the reactive species delivery rate onto surfaces and liquids. This can play a major role in plasma processing and chemical kinetics modelling, where often only diffusive mechanisms are considered. This paper reports on the importance that different electrode geometries can have on the performance of different PSJAs. A series of DBD aerodynamic actuators designed to produce perpendicular jets has been fabricated on two-layer printed circuit boards (PCBs). Both linear and annular geometries were considered, testing different upper electrode distances in the linear case and different diameters in the annular one. An AC voltage supplied at a peak of 11.5 kV and a frequency of 5 kHz was used. Lower electrodes were connected to the ground and buried in epoxy resin to avoid undesired plasma generation on the lower actuator surface. Voltage and current measurements were carried out to evaluate the active power delivered to the discharges. Schlieren imaging allowed the induced jets to be visualized and gave an estimate of their evolution and geometry. Pitot tube measurements were performed to obtain the velocity profiles of the PSJAs and to estimate the mechanical power delivered to the fluid. The optimal values of the inter-electrode distance and diameter were found in order to maximize jet velocity, mechanical power or efficiency. Annular geometries were found to achieve the best performance.

Local activation time sampling density for atrial tachycardia contact mapping: how much is enough?

PubMed

Williams, Steven E; Harrison, James L; Chubb, Henry; Whitaker, John; Kiedrowicz, Radek; Rinaldi, Christopher A; Cooklin, Michael; Wright, Matthew; Niederer, Steven; O'Neill, Mark D

2018-02-01

Local activation time (LAT) mapping forms the cornerstone of atrial tachycardia diagnosis. Although anatomic and positional accuracy of electroanatomic mapping (EAM) systems have been validated, the effect of electrode sampling density on LAT map reconstruction is not known. Here, we study the effect of chamber geometry and activation complexity on optimal LAT sampling density using a combined in silico and in vivo approach. In vivo 21 atrial tachycardia maps were studied in three groups: (1) focal activation, (2) macro-re-entry, and (3) localized re-entry. In silico activation was simulated on a 4×4cm atrial monolayer, sampled randomly at 0.25-10 points/cm2 and used to re-interpolate LAT maps. Activation patterns were studied in the geometrically simple porcine right atrium (RA) and complex human left atrium (LA). Activation complexity was introduced into the porcine RA by incomplete inter-caval linear ablation. In all cases, optimal sampling density was defined as the highest density resulting in minimal further error reduction in the re-interpolated maps. Optimal sampling densities for LA tachycardias were 0.67 ± 0.17 points/cm2 (focal activation), 1.05 ± 0.32 points/cm2 (macro-re-entry) and 1.23 ± 0.26 points/cm2 (localized re-entry), P = 0.0031. Increasing activation complexity was associated with increased optimal sampling density both in silico (focal activation 1.09 ± 0.14 points/cm2; re-entry 1.44 ± 0.49 points/cm2; spiral-wave 1.50 ± 0.34 points/cm2, P < 0.0001) and in vivo (porcine RA pre-ablation 0.45 ± 0.13 vs. post-ablation 0.78 ± 0.17 points/cm2, P = 0.0008). Increasing chamber geometry was also associated with increased optimal sampling density (0.61 ± 0.22 points/cm2 vs. 1.0 ± 0.34 points/cm2, P = 0.0015). Optimal sampling densities can be identified to maximize diagnostic yield of LAT maps. Greater sampling density is required to correctly reveal complex activation and represent activation across complex geometries. Overall, the optimal sampling density for LAT map interpolation defined in this study was ∼1.0-1.5 points/cm2. Published on behalf of the European Society of Cardiology

Layout and cabling considerations for a large communications antenna array

NASA Technical Reports Server (NTRS)

Logan, R. T., Jr.

1993-01-01

Layout considerations for a large deep space communications antenna array are discussed. A fractal geometry for the antenna layout is described that provides optimal packing of antenna elements, efficient cable routing, and logical division of the array into identical sub-arrays.

Simultaneous optimization of loading pattern and burnable poison placement for PWRs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alim, F.; Ivanov, K.; Yilmaz, S.

2006-07-01

To solve in-core fuel management optimization problem, GARCO-PSU (Genetic Algorithm Reactor Core Optimization - Pennsylvania State Univ.) is developed. This code is applicable for all types and geometry of PWR core structures with unlimited number of fuel assembly (FA) types in the inventory. For this reason an innovative genetic algorithm is developed with modifying the classical representation of the genotype. In-core fuel management heuristic rules are introduced into GARCO. The core re-load design optimization has two parts, loading pattern (LP) optimization and burnable poison (BP) placement optimization. These parts depend on each other, but it is difficult to solve themore » combined problem due to its large size. Separating the problem into two parts provides a practical way to solve the problem. However, the result of this method does not reflect the real optimal solution. GARCO-PSU achieves to solve LP optimization and BP placement optimization simultaneously in an efficient manner. (authors)« less

Increasing power generation in horizontal axis wind turbines using optimized flow control

NASA Astrophysics Data System (ADS)

Cooney, John A., Jr.

In order to effectively realize future goals for wind energy, the efficiency of wind turbines must increase beyond existing technology. One direct method for achieving increased efficiency is by improving the individual power generation characteristics of horizontal axis wind turbines. The potential for additional improvement by traditional approaches is diminishing rapidly however. As a result, a research program was undertaken to assess the potential of using distributed flow control to increase power generation. The overall objective was the development of validated aerodynamic simulations and flow control approaches to improve wind turbine power generation characteristics. BEM analysis was conducted for a general set of wind turbine models encompassing last, current, and next generation designs. This analysis indicated that rotor lift control applied in Region II of the turbine power curve would produce a notable increase in annual power generated. This was achieved by optimizing induction factors along the rotor blade for maximum power generation. In order to demonstrate this approach and other advanced concepts, the University of Notre Dame established the Laboratory for Enhanced Wind Energy Design (eWiND). This initiative includes a fully instrumented meteorological tower and two pitch-controlled wind turbines. The wind turbines are representative in their design and operation to larger multi-megawatt turbines, but of a scale that allows rotors to be easily instrumented and replaced to explore new design concepts. Baseline data detailing typical site conditions and turbine operation is presented. To realize optimized performance, lift control systems were designed and evaluated in CFD simulations coupled with shape optimization tools. These were integrated into a systematic design methodology involving BEM simulations, CFD simulations and shape optimization, and selected experimental validation. To refine and illustrate the proposed design methodology, a complete design cycle was performed for the turbine model incorporated in the wind energy lab. Enhanced power generation was obtained through passive trailing edge shaping aimed at reaching lift and lift-to-drag goals predicted to optimize performance. These targets were determined by BEM analysis to improve power generation characteristics and annual energy production (AEP) for the wind turbine. A preliminary design was validated in wind tunnel experiments on a 2D rotor section in preparation for testing in the full atmospheric environment of the eWiND Laboratory. These tests were performed for the full-scale geometry and atmospheric conditions. Upon making additional improvements to the shape optimization tools, a series of trailing edge additions were designed to optimize power generation. The trailing edge additions were predicted to increase the AEP by up to 4.2% at the White Field site. The pieces were rapid-prototyped and installed on the wind turbine in March, 2014. Field tests are ongoing.

Improved Design of Beam Tunnel for 42 GHz Gyrotron

NASA Astrophysics Data System (ADS)

Singh, Udaybir; Kumar, Nitin; Purohit, L. P.; Sinha, A. K.

2011-04-01

In gyrotron, there is the chance of generation and excitation of unwanted RF modes (parasite oscillations). These modes may interact with electron beam and consequently degrade the beam quality. This paper presents the improved design of the beam tunnel to reduce the parasite oscillations and the effect of beam tunnel geometry on the electron beam parameters. The design optimization of the beam tunnel has been done with the help of 3-D simulation software CST-Microwave Studio and the effect of beam tunnel geometry on the electron beam parameters has been analyzed by EGUN code.

Simple expression for the quantum Fisher information matrix

NASA Astrophysics Data System (ADS)

Šafránek, Dominik

2018-04-01

Quantum Fisher information matrix (QFIM) is a cornerstone of modern quantum metrology and quantum information geometry. Apart from optimal estimation, it finds applications in description of quantum speed limits, quantum criticality, quantum phase transitions, coherence, entanglement, and irreversibility. We derive a surprisingly simple formula for this quantity, which, unlike previously known general expression, does not require diagonalization of the density matrix, and is provably at least as efficient. With a minor modification, this formula can be used to compute QFIM for any finite-dimensional density matrix. Because of its simplicity, it could also shed more light on the quantum information geometry in general.

DFT study of IR and Raman spectra of phosphotrihydrazone dendrimer with terminal phenolic groups

NASA Astrophysics Data System (ADS)

Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2017-09-01

FT Raman and infrared spectra of phosphotrihydrazone (S)P[N(CH3)Ndbnd CHsbnd C6H4sbnd OH]3 (G0) were recorded. This compound is a zero generation phosphorus dendrimer with terminal phenolic groups. Optimal geometry and vibrational frequencies were calculated for G0 using the density functional theory (DFT). The molecule studied has C3 symmetry. In the molecule G0, each sbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P arm is flat. Optimized geometric parameters correspond to experimental data. The core of the dendrimer manifests itself as a band at 647 cm-1 in the Raman spectrum of G0 related to Pdbnd S stretching. Phenolic end functions exhibit a well-defined band at 3374 cm-1 in the experimental IR spectrum of G0. The observed frequency of the OH stretching vibrations of the phenolic groups is lower than the theoretical value due to the intermolecular Osbnd H⋯O hydrogen bond. This hydrogen bond is also responsible for the higher intensity of this band in the experimental IR spectrum compared with the theoretical value. DFT calculations suggest full assignment of normal modes. Global and local descriptors characterize the reactivity of the core and end groups.

A Novel Multi-Camera Calibration Method based on Flat Refractive Geometry

NASA Astrophysics Data System (ADS)

Huang, S.; Feng, M. C.; Zheng, T. X.; Li, F.; Wang, J. Q.; Xiao, L. F.

2018-03-01

Multi-camera calibration plays an important role in many field. In the paper, we present a novel multi-camera calibration method based on flat refractive geometry. All cameras can acquire calibration images of transparent glass calibration board (TGCB) at the same time. The application of TGCB leads to refractive phenomenon which can generate calibration error. The theory of flat refractive geometry is employed to eliminate the error. The new method can solve the refractive phenomenon of TGCB. Moreover, the bundle adjustment method is used to minimize the reprojection error and obtain optimized calibration results. Finally, the four-cameras calibration results of real data show that the mean value and standard deviation of the reprojection error of our method are 4.3411e-05 and 0.4553 pixel, respectively. The experimental results show that the proposed method is accurate and reliable.

Tests and applications of nonlinear force-free field extrapolations in spherical geometry

NASA Astrophysics Data System (ADS)

Guo, Y.; Ding, M. D.

2013-07-01

We test a nonlinear force-free field (NLFFF) optimization code in spherical geometry with an analytical solution from Low and Lou. The potential field source surface (PFSS) model is served as the initial and boundary conditions where observed data are not available. The analytical solution can be well recovered if the boundary and initial conditions are properly handled. Next, we discuss the preprocessing procedure for the noisy bottom boundary data, and find that preprocessing is necessary for NLFFF extrapolations when we use the observed photospheric magnetic field as bottom boundaries. Finally, we apply the NLFFF model to a solar area where four active regions interacting with each other. An M8.7 flare occurred in one active region. NLFFF modeling in spherical geometry simultaneously constructs the small and large scale magnetic field configurations better than the PFSS model does.

Phase-field simulations of GaN growth by selective area epitaxy on complex mask geometries

DOE PAGES

Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung; ...

2015-05-15

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks andmore » processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less

Spacer geometry and particle deposition in spiral wound membrane feed channels.

PubMed

Radu, A I; van Steen, M S H; Vrouwenvelder, J S; van Loosdrecht, M C M; Picioreanu, C

2014-11-01

Deposition of microspheres mimicking bacterial cells was studied experimentally and with a numerical model in feed spacer membrane channels, as used in spiral wound nanofiltration (NF) and reverse osmosis (RO) membrane systems. In-situ microscopic observations in membrane fouling simulators revealed formation of specific particle deposition patterns for different diamond and ladder feed spacer orientations. A three-dimensional numerical model combining fluid flow with a Lagrangian approach for particle trajectory calculations could describe very well the in-situ observations on particle deposition in flow cells. Feed spacer geometry, positioning and cross-flow velocity sensitively influenced the particle transport and deposition patterns. The deposition patterns were not influenced by permeate production. This combined experimental-modeling approach could be used for feed spacer geometry optimization studies for reduced (bio)fouling. Copyright © 2014 Elsevier Ltd. All rights reserved.

A linguistic geometry for space applications

NASA Technical Reports Server (NTRS)

Stilman, Boris

1994-01-01

We develop a formal theory, the so-called Linguistic Geometry, in order to discover the inner properties of human expert heuristics, which were successful in a certain class of complex control systems, and apply them to different systems. This research relies on the formalization of search heuristics of high-skilled human experts which allow for the decomposition of complex system into the hierarchy of subsystems, and thus solve intractable problems reducing the search. The hierarchy of subsystems is represented as a hierarchy of formal attribute languages. This paper includes a formal survey of the Linguistic Geometry, and new example of a solution of optimization problem for the space robotic vehicles. This example includes actual generation of the hierarchy of languages, some details of trajectory generation and demonstrates the drastic reduction of search in comparison with conventional search algorithms.

Eigenmode computation of cavities with perturbed geometry using matrix perturbation methods applied on generalized eigenvalue problems

NASA Astrophysics Data System (ADS)

Gorgizadeh, Shahnam; Flisgen, Thomas; van Rienen, Ursula

2018-07-01

Generalized eigenvalue problems are standard problems in computational sciences. They may arise in electromagnetic fields from the discretization of the Helmholtz equation by for example the finite element method (FEM). Geometrical perturbations of the structure under concern lead to a new generalized eigenvalue problems with different system matrices. Geometrical perturbations may arise by manufacturing tolerances, harsh operating conditions or during shape optimization. Directly solving the eigenvalue problem for each perturbation is computationally costly. The perturbed eigenpairs can be approximated using eigenpair derivatives. Two common approaches for the calculation of eigenpair derivatives, namely modal superposition method and direct algebraic methods, are discussed in this paper. Based on the direct algebraic methods an iterative algorithm is developed for efficiently calculating the eigenvalues and eigenvectors of the perturbed geometry from the eigenvalues and eigenvectors of the unperturbed geometry.

Blade design and analysis using a modified Euler solver

NASA Technical Reports Server (NTRS)

Leonard, O.; Vandenbraembussche, R. A.

1991-01-01

An iterative method for blade design based on Euler solver and described in an earlier paper is used to design compressor and turbine blades providing shock free transonic flows. The method shows a rapid convergence, and indicates how much the flow is sensitive to small modifications of the blade geometry, that the classical iterative use of analysis methods might not be able to define. The relationship between the required Mach number distribution and the resulting geometry is discussed. Examples show how geometrical constraints imposed upon the blade shape can be respected by using free geometrical parameters or by relaxing the required Mach number distribution. The same code is used both for the design of the required geometry and for the off-design calculations. Examples illustrate the difficulty of designing blade shapes with optimal performance also outside of the design point.

Design of arbitrarily homogeneous permanent magnet systems for NMR and MRI: theory and experimental developments of a simple portable magnet.

PubMed

Hugon, Cedric; D'Amico, Francesca; Aubert, Guy; Sakellariou, Dimitris

2010-07-01

Starting from general results of magnetostatics, we give fundamental considerations on the design and characterization of permanent magnets for NMR based on harmonic analysis and symmetry. We then propose a simple geometry that takes advantage of some of these considerations and discuss the practical aspects of the assembly of a real magnet based on this geometry, involving the characterization of its elements, the optimization of the layout and the correction of residual inhomogeneities due to material and geometry imperfections. We report with this low-cost, light-weight magnet (100 euros and 1.8 kg including the aluminum frame) a field of 120 mT (5.1 MHz proton) with a 10 ppm natural homogeneity over a sphere of 1.5 mm in diameter. Copyright (c) 2010 Elsevier Inc. All rights reserved.