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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Space Radiation Transport Methods Development

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Tripathi, R. K.; Qualls, G. D.; Cucinotta, F. A.; Prael, R. E.; Norbury, J. W.; Heinbockel, J. H.; Tweed, J.

2002-01-01

Improved spacecraft shield design requires early entry of radiation constraints into the design process to maximize performance and minimize costs. As a result, we have been investigating high-speed computational procedures to allow shield analysis from the preliminary design concepts to the final design. In particular, we will discuss the progress towards a full three-dimensional and computationally efficient deterministic code for which the current HZETRN evaluates the lowest order asymptotic term. HZETRN is the first deterministic solution to the Boltzmann equation allowing field mapping within the International Space Station (ISS) in tens of minutes using standard Finite Element Method (FEM) geometry common to engineering design practice enabling development of integrated multidisciplinary design optimization methods. A single ray trace in ISS FEM geometry requires 14 milliseconds and severely limits application of Monte Carlo methods to such engineering models. A potential means of improving the Monte Carlo efficiency in coupling to spacecraft geometry is given in terms of reconfigurable computing and could be utilized in the final design as verification of the deterministic method optimized design.

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.

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.

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 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.

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.

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.

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.

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.

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.

A case study on topology optimized design for additive manufacturing

NASA Astrophysics Data System (ADS)

Gebisa, A. W.; Lemu, H. G.

2017-12-01

Topology optimization is an optimization method that employs mathematical tools to optimize material distribution in a part to be designed. Earlier developments of topology optimization considered conventional manufacturing techniques that have limitations in producing complex geometries. This has hindered the topology optimization efforts not to fully be realized. With the emergence of additive manufacturing (AM) technologies, the technology that builds a part layer upon a layer directly from three dimensional (3D) model data of the part, however, producing complex shape geometry is no longer an issue. Realization of topology optimization through AM provides full design freedom for the design engineers. The article focuses on topologically optimized design approach for additive manufacturing with a case study on lightweight design of jet engine bracket. The study result shows that topology optimization is a powerful design technique to reduce the weight of a product while maintaining the design requirements if additive manufacturing is considered.

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.

On the design of innovative heterogeneous tests using a shape optimization approach

NASA Astrophysics Data System (ADS)

Aquino, J.; Campos, A. Andrade; Souto, N.; Thuillier, S.

2018-05-01

The development of full-field measurement methods enabled a new trend of mechanical tests. By providing the inhomogeneous strain field from the tests, these techniques are being widely used in sheet metal identification strategies, through heterogeneous mechanical tests. In this work, a heterogeneous mechanical test with an innovative tool/specimen shape, capable of producing rich heterogeneous strain paths providing extensive information on material behavior, is aimed. The specimen is found using a shape optimization process where a dedicated indicator that evaluates the richness of strain information is used. The methodology and results here presented are extended to non-specimen geometry dependence and to the non-dependence of the geometry parametrization through the use of the Ritz method for boundary value problems. Different curve models, such as Splines, B-Splines and NURBS, are used and C1 continuity throughout the specimen is guaranteed. Moreover, various optimization methods are used, deterministic and stochastic, in order to find the method or a combination of methods able to effectively minimize the cost function.

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.

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.

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 space radiation transport method development

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Tripathi, R. K.; Qualls, G. D.; Cucinotta, F. A.; Prael, R. E.; Norbury, J. W.; Heinbockel, J. H.; Tweed, J.

2004-01-01

Improved spacecraft shield design requires early entry of radiation constraints into the design process to maximize performance and minimize costs. As a result, we have been investigating high-speed computational procedures to allow shield analysis from the preliminary design concepts to the final design. In particular, we will discuss the progress towards a full three-dimensional and computationally efficient deterministic code for which the current HZETRN evaluates the lowest-order asymptotic term. HZETRN is the first deterministic solution to the Boltzmann equation allowing field mapping within the International Space Station (ISS) in tens of minutes using standard finite element method (FEM) geometry common to engineering design practice enabling development of integrated multidisciplinary design optimization methods. A single ray trace in ISS FEM geometry requires 14 ms and severely limits application of Monte Carlo methods to such engineering models. A potential means of improving the Monte Carlo efficiency in coupling to spacecraft geometry is given in terms of re-configurable computing and could be utilized in the final design as verification of the deterministic method optimized design. Published by Elsevier Ltd on behalf of COSPAR.

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.

Implementation of an optimized microfluidic mixer in alumina employing femtosecond laser ablation

NASA Astrophysics Data System (ADS)

Juodėnas, M.; Tamulevičius, T.; Ulčinas, O.; Tamulevičius, S.

2018-01-01

Manipulation of liquids at the lowest levels of volume and dimension is at the forefront of materials science, chemistry and medicine, offering important time and resource saving applications. However, manipulation by mixing is troublesome at the microliter and lower scales. One approach to overcome this problem is to use passive mixers, which exploit structural obstacles within microfluidic channels or the geometry of channels themselves to enforce and enhance fluid mixing. Some applications require the manipulation and mixing of aggressive substances, which makes conventional microfluidic materials, along with their fabrication methods, inappropriate. In this work, implementation of an optimized full scale three port microfluidic mixer is presented in a slide of a material that is very hard to process but possesses extreme chemical and physical resistance—alumina. The viability of the selected femtosecond laser fabrication method as an alternative to conventional lithography methods, which are unable to process this material, is demonstrated. For the validation and optimization of the microfluidic mixer, a finite element method (FEM) based numerical modeling of the influence of the mixer geometry on its mixing performance is completed. Experimental investigation of the laminar flow geometry demonstrated very good agreement with the numerical simulation results. Such a laser ablation microfabricated passive mixer structure is intended for use in a capillary force assisted nanoparticle assembly setup (CAPA).

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.

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.

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.

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.

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.

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.

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.

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.

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians.

PubMed

Zheng, Jingjing; Frisch, Michael J

2017-12-12

An efficient geometry optimization algorithm based on interpolated potential energy surfaces with iteratively updated Hessians is presented in this work. At each step of geometry optimization (including both minimization and transition structure search), an interpolated potential energy surface is properly constructed by using the previously calculated information (energies, gradients, and Hessians/updated Hessians), and Hessians of the two latest geometries are updated in an iterative manner. The optimized minimum or transition structure on the interpolated surface is used for the starting geometry of the next geometry optimization step. The cost of searching the minimum or transition structure on the interpolated surface and iteratively updating Hessians is usually negligible compared with most electronic structure single gradient calculations. These interpolated potential energy surfaces are often better representations of the true potential energy surface in a broader range than a local quadratic approximation that is usually used in most geometry optimization algorithms. Tests on a series of large and floppy molecules and transition structures both in gas phase and in solutions show that the new algorithm can significantly improve the optimization efficiency by using the iteratively updated Hessians and optimizations on interpolated surfaces.

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

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.

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.

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.

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.

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.

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.

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.

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.

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.

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

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.

A method for validation of finite element forming simulation on basis of a pointwise comparison of distance and curvature

NASA Astrophysics Data System (ADS)

Dörr, Dominik; Joppich, Tobias; Schirmaier, Fabian; Mosthaf, Tobias; Kärger, Luise; Henning, Frank

2016-10-01

Thermoforming of continuously fiber reinforced thermoplastics (CFRTP) is ideally suited to thin walled and complex shaped products. By means of forming simulation, an initial validation of the producibility of a specific geometry, an optimization of the forming process and the prediction of fiber-reorientation due to forming is possible. Nevertheless, applied methods need to be validated. Therefor a method is presented, which enables the calculation of error measures for the mismatch between simulation results and experimental tests, based on measurements with a conventional coordinate measuring device. As a quantitative measure, describing the curvature is provided, the presented method is also suitable for numerical or experimental sensitivity studies on wrinkling behavior. The applied methods for forming simulation, implemented in Abaqus explicit, are presented and applied to a generic geometry. The same geometry is tested experimentally and simulation and test results are compared by the proposed validation method.

Performance Analysis of the Automotive TEG with Respect to the Geometry of the Modules

NASA Astrophysics Data System (ADS)

Yu, C. G.; Zheng, S. J.; Deng, Y. D.; Su, C. Q.; Wang, Y. P.

2017-05-01

Recently there has been increasing interest in applying thermoelectric technology to recover waste heat in automotive exhaust gas. Due to the limited space in the vehicle, it's meaningful to improve the TEG (thermoelectric generator) performance by optimizing the module geometry. This paper analyzes the performance of bismuth telluride modules for two criteria (power density and power output per area), and researches the relationship between the performance and the geometry of the modules. A geometry factor is defined for the thermoelectric element to describe the module geometry, and a mathematical model is set up to study the effects of the module geometry on its performance. It has been found out that the optimal geometry factors for maximum output power, power density and power output per unit area are different, and the value of the optimal geometry factors will be affected by the volume of the thermoelectric material and the thermal input. The results can be referred to as the basis for optimizing the performance of the thermoelectric modules.

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.

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.

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.

Optimizing solar-cell grid geometry

NASA Technical Reports Server (NTRS)

Crossley, A. P.

1969-01-01

Trade-off analysis and mathematical expressions calculate optimum grid geometry in terms of various cell parameters. Determination of the grid geometry provides proper balance between grid resistance and cell output to optimize the energy conversion process.

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

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.

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.

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.

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.

Computational methods for aerodynamic design using numerical optimization

NASA Technical Reports Server (NTRS)

Peeters, M. F.

1983-01-01

Five methods to increase the computational efficiency of aerodynamic design using numerical optimization, by reducing the computer time required to perform gradient calculations, are examined. The most promising method consists of drastically reducing the size of the computational domain on which aerodynamic calculations are made during gradient calculations. Since a gradient calculation requires the solution of the flow about an airfoil whose geometry was slightly perturbed from a base airfoil, the flow about the base airfoil is used to determine boundary conditions on the reduced computational domain. This method worked well in subcritical flow.

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

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.

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.

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.

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

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).

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. 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.

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).

Myocardial Infarct Segmentation from Magnetic Resonance Images for Personalized Modeling of Cardiac Electrophysiology

PubMed Central

Ukwatta, Eranga; Arevalo, Hermenegild; Li, Kristina; Yuan, Jing; Qiu, Wu; Malamas, Peter; Wu, Katherine C.

2016-01-01

Accurate representation of myocardial infarct geometry is crucial to patient-specific computational modeling of the heart in ischemic cardiomyopathy. We have developed a methodology for segmentation of left ventricular (LV) infarct from clinically acquired, two-dimensional (2D), late-gadolinium enhanced cardiac magnetic resonance (LGE-CMR) images, for personalized modeling of ventricular electrophysiology. The infarct segmentation was expressed as a continuous min-cut optimization problem, which was solved using its dual formulation, the continuous max-flow (CMF). The optimization objective comprised of a smoothness term, and a data term that quantified the similarity between image intensity histograms of segmented regions and those of a set of training images. A manual segmentation of the LV myocardium was used to initialize and constrain the developed method. The three-dimensional geometry of infarct was reconstructed from its segmentation using an implicit, shape-based interpolation method. The proposed methodology was extensively evaluated using metrics based on geometry, and outcomes of individualized electrophysiological simulations of cardiac dys(function). Several existing LV infarct segmentation approaches were implemented, and compared with the proposed method. Our results demonstrated that the CMF method was more accurate than the existing approaches in reproducing expert manual LV infarct segmentations, and in electrophysiological simulations. The infarct segmentation method we have developed and comprehensively evaluated in this study constitutes an important step in advancing clinical applications of personalized simulations of cardiac electrophysiology. PMID:26731693

Recent progress in inverse methods in France

NASA Technical Reports Server (NTRS)

Bry, Pierre-Francois; Jacquotte, Olivier-Pierre; Lepape, Marie-Claire

1991-01-01

Given the current level of jet engine performance, improvement of the various turbomachinery components requires the use of advanced methods in aerodynamics, heat transfer, and aeromechanics. In particular, successful blade design can only be achieved via numerical design methods which make it possible to reach optimized solutions in a much shorter time than ever before. Two design methods which are currently being used throughout the French turbomachinery industry to obtain optimized blade geometries are presented. Examples are presented for compressor and turbine applications. The status of these methods as far as improvement and extension to new fields of applications is also reported.

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.

Optimization Design of Minimum Total Resistance Hull Form Based on CFD Method

NASA Astrophysics Data System (ADS)

Zhang, Bao-ji; Zhang, Sheng-long; Zhang, Hui

2018-06-01

In order to reduce the resistance and improve the hydrodynamic performance of a ship, two hull form design methods are proposed based on the potential flow theory and viscous flow theory. The flow fields are meshed using body-fitted mesh and structured grids. The parameters of the hull modification function are the design variables. A three-dimensional modeling method is used to alter the geometry. The Non-Linear Programming (NLP) method is utilized to optimize a David Taylor Model Basin (DTMB) model 5415 ship under the constraints, including the displacement constraint. The optimization results show an effective reduction of the resistance. The two hull form design methods developed in this study can provide technical support and theoretical basis for designing green ships.

Exploratory High-Fidelity Aerostructural Optimization Using an Efficient Monolithic Solution Method

NASA Astrophysics Data System (ADS)

Zhang, Jenmy Zimi

This thesis is motivated by the desire to discover fuel efficient aircraft concepts through exploratory design. An optimization methodology based on tightly integrated high-fidelity aerostructural analysis is proposed, which has the flexibility, robustness, and efficiency to contribute to this goal. The present aerostructural optimization methodology uses an integrated geometry parameterization and mesh movement strategy, which was initially proposed for aerodynamic shape optimization. This integrated approach provides the optimizer with a large amount of geometric freedom for conducting exploratory design, while allowing for efficient and robust mesh movement in the presence of substantial shape changes. In extending this approach to aerostructural optimization, this thesis has addressed a number of important challenges. A structural mesh deformation strategy has been introduced to translate consistently the shape changes described by the geometry parameterization to the structural model. A three-field formulation of the discrete steady aerostructural residual couples the mesh movement equations with the three-dimensional Euler equations and a linear structural analysis. Gradients needed for optimization are computed with a three-field coupled adjoint approach. A number of investigations have been conducted to demonstrate the suitability and accuracy of the present methodology for use in aerostructural optimization involving substantial shape changes. Robustness and efficiency in the coupled solution algorithms is crucial to the success of an exploratory optimization. This thesis therefore also focuses on the design of an effective monolithic solution algorithm for the proposed methodology. This involves using a Newton-Krylov method for the aerostructural analysis and a preconditioned Krylov subspace method for the coupled adjoint solution. Several aspects of the monolithic solution method have been investigated. These include appropriate strategies for scaling and matrix-vector product evaluation, as well as block preconditioning techniques that preserve the modularity between subproblems. The monolithic solution method is applied to problems with varying degrees of fluid-structural coupling, as well as a wing span optimization study. The monolithic solution algorithm typically requires 20%-70% less computing time than its partitioned counterpart. This advantage increases with increasing wing flexibility. The performance of the monolithic solution method is also much less sensitive to the choice of the solution parameter.

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

The optimal design support system for shell components of vehicles using the methods of artificial intelligence

NASA Astrophysics Data System (ADS)

Szczepanik, M.; Poteralski, A.

2016-11-01

The paper is devoted to an application of the evolutionary methods and the finite element method to the optimization of shell structures. Optimization of thickness of a car wheel (shell) by minimization of stress functional is considered. A car wheel geometry is built from three surfaces of revolution: the central surface with the holes destined for the fastening bolts, the surface of the ring of the wheel and the surface connecting the two mentioned earlier. The last one is subjected to the optimization process. The structures are discretized by triangular finite elements and subjected to the volume constraints. Using proposed method, material properties or thickness of finite elements are changing evolutionally and some of them are eliminated. As a result the optimal shape, topology and material or thickness of the structures are obtained. The numerical examples demonstrate that the method based on evolutionary computation is an effective technique for solving computer aided optimal design.

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.

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.

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.

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.

Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves

PubMed Central

Johnston, Jessica C.; Iuliucci, Robbie J.; Facelli, Julio C.; Fitzgerald, George; Mueller, Karl T.

2009-01-01

In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structure of the core electrons, to determine the magnetic properties of crystals by predicting the full chemical-shift tensors of all 13C nuclides in 14 organic single crystals from which experimental tensors have previously been reported. Plane-wave methods use periodic boundary conditions to incorporate the lattice structure, providing a substantial improvement for modeling the chemical shifts in hydrogen-bonded systems. Principal tensor components can now be predicted to an accuracy that approaches the typical experimental uncertainty. Moreover, methods that include the full solid-phase structure enable geometry optimizations to be performed on the input structures prior to calculation of the shielding. Improvement after optimization is noted here even when neutron diffraction data are used for determining the initial structures. After geometry optimization, the isotropic shift can be predicted to within 1 ppm. PMID:19831448

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.

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.

Method for determining optimal supercell representation of interfaces

NASA Astrophysics Data System (ADS)

Stradi, Daniele; Jelver, Line; Smidstrup, Søren; Stokbro, Kurt

2017-05-01

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (1 1 1) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

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.

Rapid Optimal SPH Particle Distributions in Spherical Geometries For Creating Astrophysical Initial Conditions

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

Raskin, Cody; Owen, J. Michael

Creating spherical initial conditions in smoothed particle hydrodynamics simulations that are spherically conformal is a difficult task. Here in this paper, we describe two algorithmic methods for evenly distributing points on surfaces that when paired can be used to build three-dimensional spherical objects with optimal equipartition of volume between particles, commensurate with an arbitrary radial density function. We demonstrate the efficacy of our method against stretched lattice arrangements on the metrics of hydrodynamic stability, spherical conformity, and the harmonic power distribution of gravitational settling oscillations. We further demonstrate how our method is highly optimized for simulating multi-material spheres, such asmore » planets with core–mantle boundaries.« less

Rapid Optimal SPH Particle Distributions in Spherical Geometries For Creating Astrophysical Initial Conditions

DOE PAGES

Raskin, Cody; Owen, J. Michael

2016-03-24

Creating spherical initial conditions in smoothed particle hydrodynamics simulations that are spherically conformal is a difficult task. Here in this paper, we describe two algorithmic methods for evenly distributing points on surfaces that when paired can be used to build three-dimensional spherical objects with optimal equipartition of volume between particles, commensurate with an arbitrary radial density function. We demonstrate the efficacy of our method against stretched lattice arrangements on the metrics of hydrodynamic stability, spherical conformity, and the harmonic power distribution of gravitational settling oscillations. We further demonstrate how our method is highly optimized for simulating multi-material spheres, such asmore » planets with core–mantle boundaries.« less

RAPID OPTIMAL SPH PARTICLE DISTRIBUTIONS IN SPHERICAL GEOMETRIES FOR CREATING ASTROPHYSICAL INITIAL CONDITIONS

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

Raskin, Cody; Owen, J. Michael

2016-04-01

Creating spherical initial conditions in smoothed particle hydrodynamics simulations that are spherically conformal is a difficult task. Here, we describe two algorithmic methods for evenly distributing points on surfaces that when paired can be used to build three-dimensional spherical objects with optimal equipartition of volume between particles, commensurate with an arbitrary radial density function. We demonstrate the efficacy of our method against stretched lattice arrangements on the metrics of hydrodynamic stability, spherical conformity, and the harmonic power distribution of gravitational settling oscillations. We further demonstrate how our method is highly optimized for simulating multi-material spheres, such as planets with core–mantlemore » boundaries.« less

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

PubMed

Parrish, Robert M; Burns, Lori A; Smith, Daniel G A; Simmonett, Andrew C; DePrince, A Eugene; Hohenstein, Edward G; Bozkaya, Uğur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M; Gonthier, Jérôme F; James, Andrew M; McAlexander, Harley R; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P; Verma, Prakash; Schaefer, Henry F; Patkowski, Konrad; King, Rollin A; Valeev, Edward F; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David

2017-07-11

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

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.

Optimization of brushless direct current motor design using an intelligent technique.

PubMed

Shabanian, Alireza; Tousiwas, Armin Amini Poustchi; Pourmandi, Massoud; Khormali, Aminollah; Ataei, Abdolhay

2015-07-01

This paper presents a method for the optimal design of a slotless permanent magnet brushless DC (BLDC) motor with surface mounted magnets using an improved bee algorithm (IBA). The characteristics of the motor are expressed as functions of motor geometries. The objective function is a combination of losses, volume and cost to be minimized simultaneously. This method is based on the capability of swarm-based algorithms in finding the optimal solution. One sample case is used to illustrate the performance of the design approach and optimization technique. The IBA has a better performance and speed of convergence compared with bee algorithm (BA). Simulation results show that the proposed method has a very high/efficient performance. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Concurrent Monte Carlo transport and fluence optimization with fluence adjusting scalable transport Monte Carlo

PubMed Central

Svatos, M.; Zankowski, C.; Bednarz, B.

2016-01-01

Purpose: The future of radiation therapy will require advanced inverse planning solutions to support single-arc, multiple-arc, and “4π” delivery modes, which present unique challenges in finding an optimal treatment plan over a vast search space, while still preserving dosimetric accuracy. The successful clinical implementation of such methods would benefit from Monte Carlo (MC) based dose calculation methods, which can offer improvements in dosimetric accuracy when compared to deterministic methods. The standard method for MC based treatment planning optimization leverages the accuracy of the MC dose calculation and efficiency of well-developed optimization methods, by precalculating the fluence to dose relationship within a patient with MC methods and subsequently optimizing the fluence weights. However, the sequential nature of this implementation is computationally time consuming and memory intensive. Methods to reduce the overhead of the MC precalculation have been explored in the past, demonstrating promising reductions of computational time overhead, but with limited impact on the memory overhead due to the sequential nature of the dose calculation and fluence optimization. The authors propose an entirely new form of “concurrent” Monte Carlo treat plan optimization: a platform which optimizes the fluence during the dose calculation, reduces wasted computation time being spent on beamlets that weakly contribute to the final dose distribution, and requires only a low memory footprint to function. In this initial investigation, the authors explore the key theoretical and practical considerations of optimizing fluence in such a manner. Methods: The authors present a novel derivation and implementation of a gradient descent algorithm that allows for optimization during MC particle transport, based on highly stochastic information generated through particle transport of very few histories. A gradient rescaling and renormalization algorithm, and the concept of momentum from stochastic gradient descent were used to address obstacles unique to performing gradient descent fluence optimization during MC particle transport. The authors have applied their method to two simple geometrical phantoms, and one clinical patient geometry to examine the capability of this platform to generate conformal plans as well as assess its computational scaling and efficiency, respectively. Results: The authors obtain a reduction of at least 50% in total histories transported in their investigation compared to a theoretical unweighted beamlet calculation and subsequent fluence optimization method, and observe a roughly fixed optimization time overhead consisting of ∼10% of the total computation time in all cases. Finally, the authors demonstrate a negligible increase in memory overhead of ∼7–8 MB to allow for optimization of a clinical patient geometry surrounded by 36 beams using their platform. Conclusions: This study demonstrates a fluence optimization approach, which could significantly improve the development of next generation radiation therapy solutions while incurring minimal additional computational overhead. PMID:27277051

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.

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.

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.

A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments.

PubMed

Sellers, Benjamin D; James, Natalie C; Gobbi, Alberto

2017-06-26

Reducing internal strain energy in small molecules is critical for designing potent drugs. Quantum mechanical (QM) and molecular mechanical (MM) methods are often used to estimate these energies. In an effort to determine which methods offer an optimal balance in accuracy and performance, we have carried out torsion scan analyses on 62 fragments. We compared nine QM and four MM methods to reference energies calculated at a higher level of theory: CCSD(T)/CBS single point energies (coupled cluster with single, double, and perturbative triple excitations at the complete basis set limit) calculated on optimized geometries using MP2/6-311+G**. The results show that both the more recent MP2.X perturbation method as well as MP2/CBS perform quite well. In addition, combining a Hartree-Fock geometry optimization with a MP2/CBS single point energy calculation offers a fast and accurate compromise when dispersion is not a key energy component. Among MM methods, the OPLS3 force field accurately reproduces CCSD(T)/CBS torsion energies on more test cases than the MMFF94s or Amber12:EHT force fields, which struggle with aryl-amide and aryl-aryl torsions. Using experimental conformations from the Cambridge Structural Database, we highlight three example structures for which OPLS3 significantly overestimates the strain. The energies and conformations presented should enable scientists to estimate the expected error for the methods described and we hope will spur further research into QM and MM methods.

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.

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.

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.

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.

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

Yang, Y. M., E-mail: ymingy@gmail.com; Bednarz, B.; Svatos, M.

Purpose: The future of radiation therapy will require advanced inverse planning solutions to support single-arc, multiple-arc, and “4π” delivery modes, which present unique challenges in finding an optimal treatment plan over a vast search space, while still preserving dosimetric accuracy. The successful clinical implementation of such methods would benefit from Monte Carlo (MC) based dose calculation methods, which can offer improvements in dosimetric accuracy when compared to deterministic methods. The standard method for MC based treatment planning optimization leverages the accuracy of the MC dose calculation and efficiency of well-developed optimization methods, by precalculating the fluence to dose relationship withinmore » a patient with MC methods and subsequently optimizing the fluence weights. However, the sequential nature of this implementation is computationally time consuming and memory intensive. Methods to reduce the overhead of the MC precalculation have been explored in the past, demonstrating promising reductions of computational time overhead, but with limited impact on the memory overhead due to the sequential nature of the dose calculation and fluence optimization. The authors propose an entirely new form of “concurrent” Monte Carlo treat plan optimization: a platform which optimizes the fluence during the dose calculation, reduces wasted computation time being spent on beamlets that weakly contribute to the final dose distribution, and requires only a low memory footprint to function. In this initial investigation, the authors explore the key theoretical and practical considerations of optimizing fluence in such a manner. Methods: The authors present a novel derivation and implementation of a gradient descent algorithm that allows for optimization during MC particle transport, based on highly stochastic information generated through particle transport of very few histories. A gradient rescaling and renormalization algorithm, and the concept of momentum from stochastic gradient descent were used to address obstacles unique to performing gradient descent fluence optimization during MC particle transport. The authors have applied their method to two simple geometrical phantoms, and one clinical patient geometry to examine the capability of this platform to generate conformal plans as well as assess its computational scaling and efficiency, respectively. Results: The authors obtain a reduction of at least 50% in total histories transported in their investigation compared to a theoretical unweighted beamlet calculation and subsequent fluence optimization method, and observe a roughly fixed optimization time overhead consisting of ∼10% of the total computation time in all cases. Finally, the authors demonstrate a negligible increase in memory overhead of ∼7–8 MB to allow for optimization of a clinical patient geometry surrounded by 36 beams using their platform. Conclusions: This study demonstrates a fluence optimization approach, which could significantly improve the development of next generation radiation therapy solutions while incurring minimal additional computational overhead.« less

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 the blade trailing edge geometric parameters for a small scale ORC turbine

NASA Astrophysics Data System (ADS)

Zhang, L.; Zhuge, W. L.; Peng, J.; Liu, S. J.; Zhang, Y. J.

2013-12-01

In general, the method proposed by Whitfield and Baines is adopted for the turbine preliminary design. In this design procedure for the turbine blade trailing edge geometry, two assumptions (ideal gas and zero discharge swirl) and two experience values (WR and γ) are used to get the three blade trailing edge geometric parameters: relative exit flow angle β6, the exit tip radius R6t and hub radius R6h for the purpose of maximizing the rotor total-to-static isentropic efficiency. The method above is established based on the experience and results of testing using air as working fluid, so it does not provide a mathematical optimal solution to instruct the optimization of geometry parameters and consider the real gas effects of the organic, working fluid which must be taken into consideration for the ORC turbine design procedure. In this paper, a new preliminary design and optimization method is established for the purpose of reducing the exit kinetic energy loss to improve the turbine efficiency ηts, and the blade trailing edge geometric parameters for a small scale ORC turbine with working fluid R123 are optimized based on this method. The mathematical optimal solution to minimize the exit kinetic energy is deduced, which can be used to design and optimize the exit shroud/hub radius and exit blade angle. And then, the influence of blade trailing edge geometric parameters on turbine efficiency ηts are analysed and the optimal working ranges of these parameters for the equations are recommended in consideration of working fluid R123. This method is used to modify an existing ORC turbine exit kinetic energy loss from 11.7% to 7%, which indicates the effectiveness of the method. However, the internal passage loss increases from 7.9% to 9.4%, so the only way to consider the influence of geometric parameters on internal passage loss is to give the empirical ranges of these parameters, such as the recommended ranges that the value of γ is at 0.3 to 0.4, and the value of τ is at 0.5 to 0.6.

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.

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.

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

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.

Wave drag as the objective function in transonic fighter wing optimization

NASA Technical Reports Server (NTRS)

Phillips, P. S.

1984-01-01

The original computational method for determining wave drag in a three dimensional transonic analysis method was replaced by a wave drag formula based on the loss in momentum across an isentropic shock. This formula was used as the objective function in a numerical optimization procedure to reduce the wave drag of a fighter wing at transonic maneuver conditions. The optimization procedure minimized wave drag through modifications to the wing section contours defined by a wing profile shape function. A significant reduction in wave drag was achieved while maintaining a high lift coefficient. Comparisons of the pressure distributions for the initial and optimized wing geometries showed significant reductions in the leading-edge peaks and shock strength across the span.

Coupled parametric design of flow control and duct shape

NASA Technical Reports Server (NTRS)

Florea, Razvan (Inventor); Bertuccioli, Luca (Inventor)

2009-01-01

A method for designing gas turbine engine components using a coupled parametric analysis of part geometry and flow control is disclosed. Included are the steps of parametrically defining the geometry of the duct wall shape, parametrically defining one or more flow control actuators in the duct wall, measuring a plurality of performance parameters or metrics (e.g., flow characteristics) of the duct and comparing the results of the measurement with desired or target parameters, and selecting the optimal duct geometry and flow control for at least a portion of the duct, the selection process including evaluating the plurality of performance metrics in a pareto analysis. The use of this method in the design of inter-turbine transition ducts, serpentine ducts, inlets, diffusers, and similar components provides a design which reduces pressure losses and flow profile distortions.

Optimum structural design with plate bending elements - A survey

NASA Technical Reports Server (NTRS)

Haftka, R. T.; Prasad, B.

1981-01-01

A survey is presented of recently published papers in the field of optimum structural design of plates, largely with respect to the minimum-weight design of plates subject to such constraints as fundamental frequency maximization. It is shown that, due to the availability of powerful computers, the trend in optimum plate design is away from methods tailored to specific geometry and loads and toward methods that can be easily programmed for any kind of plate, such as finite element methods. A corresponding shift is seen in optimization from variational techniques to numerical optimization algorithms. Among the topics covered are fully stressed design and optimality criteria, mathematical programming, smooth and ribbed designs, design against plastic collapse, buckling constraints, and vibration constraints.

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

Kinematic geometry of osteotomies.

PubMed

Smith, Erin J; Bryant, J Tim; Ellis, Randy E

2005-01-01

This paper presents a novel method for defining an osteotomy that can be used to represent all types of osteotomy procedures. In essence, we model an osteotomy as a lower-pair mechanical joint to derive the kinematic geometry of the osteotomy. This method was implemented using a commercially available animation software suite in order to simulate a variety of osteotomy procedures. Two osteotomy procedures are presented for a femoral malunion in order to demonstrate the advantages of our kinematic model in developing optimal osteotomy plans. The benefits of this kinematic model include the ability to evaluate the effects of various kinds of osteotomy and the elimination of potentially error-prone radiographic assessment of deformities.

Aerostructural Level Set Topology Optimization for a Common Research Model Wing

NASA Technical Reports Server (NTRS)

Dunning, Peter D.; Stanford, Bret K.; Kim, H. Alicia

2014-01-01

The purpose of this work is to use level set topology optimization to improve the design of a representative wing box structure for the NASA common research model. The objective is to minimize the total compliance of the structure under aerodynamic and body force loading, where the aerodynamic loading is coupled to the structural deformation. A taxi bump case was also considered, where only body force loads were applied. The trim condition that aerodynamic lift must balance the total weight of the aircraft is enforced by allowing the root angle of attack to change. The level set optimization method is implemented on an unstructured three-dimensional grid, so that the method can optimize a wing box with arbitrary geometry. Fast matching and upwind schemes are developed for an unstructured grid, which make the level set method robust and efficient. The adjoint method is used to obtain the coupled shape sensitivities required to perform aerostructural optimization of the wing box structure.

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

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.

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.

A Simplified Mesh Deformation Method Using Commercial Structural Analysis Software

NASA Technical Reports Server (NTRS)

Hsu, Su-Yuen; Chang, Chau-Lyan; Samareh, Jamshid

2004-01-01

Mesh deformation in response to redefined or moving aerodynamic surface geometries is a frequently encountered task in many applications. Most existing methods are either mathematically too complex or computationally too expensive for usage in practical design and optimization. We propose a simplified mesh deformation method based on linear elastic finite element analyses that can be easily implemented by using commercially available structural analysis software. Using a prescribed displacement at the mesh boundaries, a simple structural analysis is constructed based on a spatially varying Young s modulus to move the entire mesh in accordance with the surface geometry redefinitions. A variety of surface movements, such as translation, rotation, or incremental surface reshaping that often takes place in an optimization procedure, may be handled by the present method. We describe the numerical formulation and implementation using the NASTRAN software in this paper. The use of commercial software bypasses tedious reimplementation and takes advantage of the computational efficiency offered by the vendor. A two-dimensional airfoil mesh and a three-dimensional aircraft mesh were used as test cases to demonstrate the effectiveness of the proposed method. Euler and Navier-Stokes calculations were performed for the deformed two-dimensional meshes.

Method of freezing living cells and tissues with improved subsequent survival

DOEpatents

Senkan, Selim M.; Hirsch, Gerald P.

1980-01-01

This invention relates to an improved method for freezing red blood cells, ther living cells, or tissues with improved subsequent survival, wherein constant-volume freezing is utilized that results in significantly improved survival compared with constant-pressure freezing; optimization is attainable through the use of different vessel geometries, cooling baths and warming baths, and sample concentrations.

Validation of a personalized dosimetric evaluation tool (Oedipe) for targeted radiotherapy based on the Monte Carlo MCNPX code

NASA Astrophysics Data System (ADS)

Chiavassa, S.; Aubineau-Lanièce, I.; Bitar, A.; Lisbona, A.; Barbet, J.; Franck, D.; Jourdain, J. R.; Bardiès, M.

2006-02-01

Dosimetric studies are necessary for all patients treated with targeted radiotherapy. In order to attain the precision required, we have developed Oedipe, a dosimetric tool based on the MCNPX Monte Carlo code. The anatomy of each patient is considered in the form of a voxel-based geometry created using computed tomography (CT) images or magnetic resonance imaging (MRI). Oedipe enables dosimetry studies to be carried out at the voxel scale. Validation of the results obtained by comparison with existing methods is complex because there are multiple sources of variation: calculation methods (different Monte Carlo codes, point kernel), patient representations (model or specific) and geometry definitions (mathematical or voxel-based). In this paper, we validate Oedipe by taking each of these parameters into account independently. Monte Carlo methodology requires long calculation times, particularly in the case of voxel-based geometries, and this is one of the limits of personalized dosimetric methods. However, our results show that the use of voxel-based geometry as opposed to a mathematically defined geometry decreases the calculation time two-fold, due to an optimization of the MCNPX2.5e code. It is therefore possible to envisage the use of Oedipe for personalized dosimetry in the clinical context of targeted radiotherapy.

New method for springback compensation for the stamping of sheet metal components

NASA Astrophysics Data System (ADS)

Birkert, A.; Hartmann, B.; Straub, M.

2017-09-01

The need for car body structures of higher strength and at the same time lower weight results in serious challenges for the stamping process. Especially the use of high strength steel and aluminium sheets is causing growing problems with regard to elastic springback. To produce accurate parts the stamping dies must be adjusted more or less by the amount of the springback in the opposite direction. For this purpose well-known software solutions use the Displacement Adjustment Method or algorithms which are closely based on that method. A crucial issue of this method is that the generated die surfaces deviate from those of the target geometry with regard to surface area. A new Physical Compensation Method has been developed and validated which takes geometrical nonlinearity into account and creates compensated die geometries with equal-in-area die surfaces. In contrast to the standard mathematical/geometrical approach, the adjusted geometry is generated by a physical approach, which makes use of the virtual part stiffness. Hereby the target geometry is being deformed mechanically in a virtual process based on the springback simulation results by applying virtual forces in an additional elastic simulation. By doing so better part dimensions can be obtained in less tool optimization loops.

Airbreathing hypersonic vehicle design and analysis methods

NASA Technical Reports Server (NTRS)

Lockwood, Mary Kae; Petley, Dennis H.; Hunt, James L.; Martin, John G.

1996-01-01

The design, analysis, and optimization of airbreathing hypersonic vehicles requires analyses involving many highly coupled disciplines at levels of accuracy exceeding those traditionally considered in a conceptual or preliminary-level design. Discipline analysis methods including propulsion, structures, thermal management, geometry, aerodynamics, performance, synthesis, sizing, closure, and cost are discussed. Also, the on-going integration of these methods into a working environment, known as HOLIST, is described.

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 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

Parametric geometric model and hydrodynamic shape optimization of a flying-wing structure underwater glider

NASA Astrophysics Data System (ADS)

Wang, Zhen-yu; Yu, Jian-cheng; Zhang, Ai-qun; Wang, Ya-xing; Zhao, Wen-tao

2017-12-01

Combining high precision numerical analysis methods with optimization algorithms to make a systematic exploration of a design space has become an important topic in the modern design methods. During the design process of an underwater glider's flying-wing structure, a surrogate model is introduced to decrease the computation time for a high precision analysis. By these means, the contradiction between precision and efficiency is solved effectively. Based on the parametric geometry modeling, mesh generation and computational fluid dynamics analysis, a surrogate model is constructed by adopting the design of experiment (DOE) theory to solve the multi-objects design optimization problem of the underwater glider. The procedure of a surrogate model construction is presented, and the Gaussian kernel function is specifically discussed. The Particle Swarm Optimization (PSO) algorithm is applied to hydrodynamic design optimization. The hydrodynamic performance of the optimized flying-wing structure underwater glider increases by 9.1%.

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.

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

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.

Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids - a comparative study based on semiempirical and DFT methods.

PubMed

Praveen, Pogula Lakshmi; Ojha, Durga Prasad

2012-04-01

Structure of nematogenic p-n-Alkoxy cinnamic acids (nOCAC) with various alkyl chain carbon atoms (n = 2, 4, 6, 8) has been optimized using density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. Using the optimized geometry, electronic structure of the molecules has been evaluated using the semiempirical methods and DFT calculations. Molecular charge distribution and phase stability of these systems have been analyzed based on Mulliken and Löwdin population analysis. The electronic absorption spectra of nOCAC molecules have been simulated by employing DFT method, semiempirical CNDO/S and INDO/S parameterizations. Two types of calculations have been performed for model systems containing single and double molecules of nOCAC. UV-Visible spectra have been calculated for all single molecules. The UV stability of the molecules has been discussed in light of the electronic transition oscillator strength (f). The dimer complexes of higher homologues (n = 6, 8) have also been reported to enable the comparison between single and double molecules.

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.

Development of a general method for obtaining the geometry of microfluidic networks

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

Razavi, Mohammad Sayed, E-mail: m.sayedrazavi@gmail.com; Salimpour, M. R.; Shirani, Ebrahim

2014-01-15

In the present study, a general method for geometry of fluidic networks is developed with emphasis on pressure-driven flows in the microfluidic applications. The design method is based on general features of network's geometry such as cross-sectional area and length of channels. Also, the method is applicable to various cross-sectional shapes such as circular, rectangular, triangular, and trapezoidal cross sections. Using constructal theory, the flow resistance, energy loss and performance of the network are optimized. Also, by this method, practical design strategies for the fabrication of microfluidic networks can be improved. The design method enables rapid prediction of fluid flowmore » in the complex network of channels and is very useful for improving proper miniaturization and integration of microfluidic networks. Minimization of flow resistance of the network of channels leads to universal constants for consecutive cross-sectional areas and lengths. For a Y-shaped network, the optimal ratios of consecutive cross-section areas (A{sub i+1}/A{sub i}) and lengths (L{sub i+1}/L{sub i}) are obtained as A{sub i+1}/A{sub i} = 2{sup −2/3} and L{sub i+1}/L{sub i} = 2{sup −1/3}, respectively. It is shown that energy loss in the network is proportional to the volume of network. It is also seen when the number of channels is increased both the hydraulic resistance and the volume occupied by the network are increased in a similar manner. Furthermore, the method offers that fabrication of multi-depth and multi-width microchannels should be considered as an integral part of designing procedures. Finally, numerical simulations for the fluid flow in the network have been performed and results show very good agreement with analytic results.« less

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.

On-chip generation of microbubbles as a practical technology for manufacturing contrast agents for ultrasonic imaging

PubMed Central

Hettiarachchi, Kanaka; Talu, Esra; Longo, Marjorie L.; Dayton, Paul A.; Lee, Abraham P.

2007-01-01

This paper presents a new manufacturing method to generate monodisperse microbubble contrast agents with polydispersity index (σ) values of <2% through microfluidic flow-focusing. Micron-sized lipid shell-based perfluorocarbon (PFC) gas microbubbles for use as ultrasound contrast agents were produced using this method. The poly(dimethylsiloxane) (PDMS)-based devices feature expanding nozzle geometry with a 7 μm orifice width, and are robust enough for consistent production of microbubbles with runtimes lasting several hours. With high-speed imaging, we characterized relationships between channel geometry, liquid flow rate Q, and gas pressure P in controlling bubble sizes. By a simple optimization of the channel geometry and Q and P, bubbles with a mean diameter of <5 μm can be obtained, ideal for various ultrasonic imaging applications. This method demonstrates the potential of microfluidics as an efficient means for custom-designing ultrasound contrast agents with precise size distributions, different gas compositions and new shell materials for stabilization, and for future targeted imaging and therapeutic applications. PMID:17389962

A Novel Riemannian Metric Based on Riemannian Structure and Scaling Information for Fixed Low-Rank Matrix Completion.

PubMed

Mao, Shasha; Xiong, Lin; Jiao, Licheng; Feng, Tian; Yeung, Sai-Kit

2017-05-01

Riemannian optimization has been widely used to deal with the fixed low-rank matrix completion problem, and Riemannian metric is a crucial factor of obtaining the search direction in Riemannian optimization. This paper proposes a new Riemannian metric via simultaneously considering the Riemannian geometry structure and the scaling information, which is smoothly varying and invariant along the equivalence class. The proposed metric can make a tradeoff between the Riemannian geometry structure and the scaling information effectively. Essentially, it can be viewed as a generalization of some existing metrics. Based on the proposed Riemanian metric, we also design a Riemannian nonlinear conjugate gradient algorithm, which can efficiently solve the fixed low-rank matrix completion problem. By experimenting on the fixed low-rank matrix completion, collaborative filtering, and image and video recovery, it illustrates that the proposed method is superior to the state-of-the-art methods on the convergence efficiency and the numerical performance.

Design of compact and ultra efficient aspherical lenses for extended Lambertian sources in two-dimensional geometry

PubMed Central

Wu, Rengmao; Hua, Hong; Benítez, Pablo; Miñano, Juan C.; Liang, Rongguang

2016-01-01

The energy efficiency and compactness of an illumination system are two main concerns in illumination design for extended sources. In this paper, we present two methods to design compact, ultra efficient aspherical lenses for extended Lambertian sources in two-dimensional geometry. The light rays are directed by using two aspherical surfaces in the first method and one aspherical surface along with an optimized parabola in the second method. The principles and procedures of each design method are introduced in detail. Three examples are presented to demonstrate the effectiveness of these two methods in terms of performance and capacity in designing compact, ultra efficient aspherical lenses. The comparisons made between the two proposed methods indicate that the second method is much simpler and easier to be implemented, and has an excellent extensibility to three-dimensional designs. PMID:29092336

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.

Generalized Pattern Search methods for a class of nonsmooth optimization problems with structure

NASA Astrophysics Data System (ADS)

Bogani, C.; Gasparo, M. G.; Papini, A.

2009-07-01

We propose a Generalized Pattern Search (GPS) method to solve a class of nonsmooth minimization problems, where the set of nondifferentiability is included in the union of known hyperplanes and, therefore, is highly structured. Both unconstrained and linearly constrained problems are considered. At each iteration the set of poll directions is enforced to conform to the geometry of both the nondifferentiability set and the boundary of the feasible region, near the current iterate. This is the key issue to guarantee the convergence of certain subsequences of iterates to points which satisfy first-order optimality conditions. Numerical experiments on some classical problems validate the method.

Application of adobe flash media to optimize jigsaw learning model on geometry material

NASA Astrophysics Data System (ADS)

Imam, P.; Imam, S.; Ikrar, P.

2018-05-01

This study aims to determine and describe the effectiveness of the application of adobe flash media for jigsaw learning model on geometry material. In this study, the modified jigsaw learning with adobe flash media is called jigsaw-flash model. This research was conducted in Surakarta. The research method used is mix method research with exploratory sequential strategy. The results of this study indicate that students feel more comfortable and interested in studying geometry material taught by jigsaw-flash model. In addition, students taught using the jigsaw-flash model are more active and motivated than the students who were taught using ordinary jigsaw models. This shows that the use of the jigsaw-flash model can increase student participation and motivation. It can be concluded that the adobe flash media can be used as a solution to reduce the level of student abstraction in learning mathematics.

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

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.

Computational mechanobiology to study the effect of surface geometry on peri-implant tissue differentiation.

PubMed

Andreykiv, A; van Keulen, F; Prendergast, P J

2008-10-01

The geometry of an implant surface to best promote osseointegration has been the subject of several experimental studies, with porous beads and woven mesh surfaces being among the options available. Furthermore, it is unlikely that one surface geometry is optimal for all loading conditions. In this paper, a computational method is used to simulate tissue differentiation and osseointegration on a smooth surface, a surface covered with sintered beads (this simulated the experiment (Simmons, C., and Pilliar, R., 2000, Biomechanical Study of Early Tissue Formation Around Bone-Interface Implants: The Effects of Implant Surface Geometry," Bone Engineering, J. E. Davies, ed., Emsquared, Chap. A, pp. 369-379) and established that the method gives realistic results) and a surface covered by porous tantalum. The computational method assumes differentiation of mesenchymal stem cells in response to fluid flow and shear strain and models cell migration and proliferation as continuum processes. The results of the simulation show a higher rate of bone ingrowth into the surfaces with porous coatings as compared with the smooth surface. It is also shown that a thicker interface does not increase the chance of fixation failure.

Optimal shield mass distribution for space radiation protection

NASA Technical Reports Server (NTRS)

Billings, M. P.

1972-01-01

Computational methods have been developed and successfully used for determining the optimum distribution of space radiation shielding on geometrically complex space vehicles. These methods have been incorporated in computer program SWORD for dose evaluation in complex geometry, and iteratively calculating the optimum distribution for (minimum) shield mass satisfying multiple acute and protected dose constraints associated with each of several body organs.

Designing a freeform optic for oblique illumination

NASA Astrophysics Data System (ADS)

Uthoff, Ross D.; Ulanch, Rachel N.; Williams, Kaitlyn E.; Ruiz Diaz, Liliana; King, Page; Koshel, R. John

2017-11-01

The Functional Freeform Fitting (F4) method is utilized to design a freeform optic for oblique illumination of Mark Rothko's Green on Blue (1956). Shown are preliminary results from an iterative freeform design process; from problem definition and specification development to surface fit, ray tracing results, and optimization. This method is applicable to both point and extended sources of various geometries.

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.

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.

Evolution of Geometric Sensitivity Derivatives from Computer Aided Design Models

NASA Technical Reports Server (NTRS)

Jones, William T.; Lazzara, David; Haimes, Robert

2010-01-01

The generation of design parameter sensitivity derivatives is required for gradient-based optimization. Such sensitivity derivatives are elusive at best when working with geometry defined within the solid modeling context of Computer-Aided Design (CAD) systems. Solid modeling CAD systems are often proprietary and always complex, thereby necessitating ad hoc procedures to infer parameter sensitivity. A new perspective is presented that makes direct use of the hierarchical associativity of CAD features to trace their evolution and thereby track design parameter sensitivity. In contrast to ad hoc methods, this method provides a more concise procedure following the model design intent and determining the sensitivity of CAD geometry directly to its respective defining parameters.

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).

Nanostructured carbon materials for adsorption of methane and other gases

DOEpatents

Stadie, Nicholas P.; Fultz, Brent T.; Ahn, Channing; Murialdo, Maxwell

2015-06-30

Provided are methods for storing gases on porous adsorbents, methods for optimizing the storage of gases on porous adsorbents, methods of making porous adsorbents, and methods of gas storage of optimized compositions, as in systems containing porous adsorbents and gas adsorbed on the surface of the porous adsorbent. The disclosed methods and systems feature a constant or increasing isosteric enthalpy of adsorption as a function of uptake of the gas onto the exposed surface of a porous adsorbent. Adsorbents with a porous geometry and surface dimensions suited to a particular adsorbate are exposed to the gas at elevated pressures in the specific regime where n/V (density) is larger than predicted by the ideal gas law by more than several percent.

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.

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

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

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.

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.

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.

A modular approach to large-scale design optimization of aerospace systems

NASA Astrophysics Data System (ADS)

Hwang, John T.

Gradient-based optimization and the adjoint method form a synergistic combination that enables the efficient solution of large-scale optimization problems. Though the gradient-based approach struggles with non-smooth or multi-modal problems, the capability to efficiently optimize up to tens of thousands of design variables provides a valuable design tool for exploring complex tradeoffs and finding unintuitive designs. However, the widespread adoption of gradient-based optimization is limited by the implementation challenges for computing derivatives efficiently and accurately, particularly in multidisciplinary and shape design problems. This thesis addresses these difficulties in two ways. First, to deal with the heterogeneity and integration challenges of multidisciplinary problems, this thesis presents a computational modeling framework that solves multidisciplinary systems and computes their derivatives in a semi-automated fashion. This framework is built upon a new mathematical formulation developed in this thesis that expresses any computational model as a system of algebraic equations and unifies all methods for computing derivatives using a single equation. The framework is applied to two engineering problems: the optimization of a nanosatellite with 7 disciplines and over 25,000 design variables; and simultaneous allocation and mission optimization for commercial aircraft involving 330 design variables, 12 of which are integer variables handled using the branch-and-bound method. In both cases, the framework makes large-scale optimization possible by reducing the implementation effort and code complexity. The second half of this thesis presents a differentiable parametrization of aircraft geometries and structures for high-fidelity shape optimization. Existing geometry parametrizations are not differentiable, or they are limited in the types of shape changes they allow. This is addressed by a novel parametrization that smoothly interpolates aircraft components, providing differentiability. An unstructured quadrilateral mesh generation algorithm is also developed to automate the creation of detailed meshes for aircraft structures, and a mesh convergence study is performed to verify that the quality of the mesh is maintained as it is refined. As a demonstration, high-fidelity aerostructural analysis is performed for two unconventional configurations with detailed structures included, and aerodynamic shape optimization is applied to the truss-braced wing, which finds and eliminates a shock in the region bounded by the struts and the wing.

Local CC2 response method based on the Laplace transform: analytic energy gradients for ground and excited states.

PubMed

Ledermüller, Katrin; Schütz, Martin

2014-04-28

A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest.

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.

Laser driven ion accelerator

DOEpatents

Tajima, Toshiki

2006-04-18

A system and method of accelerating ions in an accelerator to optimize the energy produced by a light source. Several parameters may be controlled in constructing a target used in the accelerator system to adjust performance of the accelerator system. These parameters include the material, thickness, geometry and surface of the target.

COMPARATIVE DOCKING STUDIES OF THE BINDING OF POLYCYCLIC AROMATIC HYDROCARBONS TO THE ESTROGEN RECEPTOR

EPA Science Inventory

The interactions of several PAHs, and some of their possible metabolites, with the ligand binding domain of the estrogen receptor have been examined using molecular docking and quantum mechanical methods. The geometries of the PAHs were optimized at the Hartree-Fock level and the...

Plane-Wave DFT Methods for Chemistry

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

Bylaska, Eric J.

A detailed description of modern plane-wave DFT methods and software (contained in the NWChem package) are described that allow for both geometry optimization and ab initio molecular dynamics simulations. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and useful for simulating chemistry, including techniques for calculating charged systems, exact exchange (i.e. hybrid DFT methods), and highly efficient AIMD/MM methods. Sample applications on the structure of the goethite+water interface and the hydrolysis of nitroaromatic molecules are described.

Structural optimisation of cage induction motors using finite element analysis

NASA Astrophysics Data System (ADS)

Palko, S.

The current trend in motor design is to have highly efficient, low noise, low cost, and modular motors with a high power factor. High torque motors are useful in applications like servo motors, lifts, cranes, and rolling mills. This report contains a detailed review of different optimization methods applicable in various design problems. Special attention is given to the performance of different methods, when they are used with finite element analysis (FEA) as an objective function, and accuracy problems arising from the numerical simulations. Also an effective method for designing high starting torque and high efficiency motors is presented. The method described in this work utilizes FEA combined with algorithms for the optimization of the slot geometry. The optimization algorithm modifies the position of the nodal points in the element mesh. The number of independent variables ranges from 14 to 140 in this work.

Parameter Optimization for Turbulent Reacting Flows Using Adjoints

NASA Astrophysics Data System (ADS)

Lapointe, Caelan; Hamlington, Peter E.

2017-11-01

The formulation of a new adjoint solver for topology optimization of turbulent reacting flows is presented. This solver provides novel configurations (e.g., geometries and operating conditions) based on desired system outcomes (i.e., objective functions) for complex reacting flow problems of practical interest. For many such problems, it would be desirable to know optimal values of design parameters (e.g., physical dimensions, fuel-oxidizer ratios, and inflow-outflow conditions) prior to real-world manufacture and testing, which can be expensive, time-consuming, and dangerous. However, computational optimization of these problems is made difficult by the complexity of most reacting flows, necessitating the use of gradient-based optimization techniques in order to explore a wide design space at manageable computational cost. The adjoint method is an attractive way to obtain the required gradients, because the cost of the method is determined by the dimension of the objective function rather than the size of the design space. Here, the formulation of a novel solver is outlined that enables gradient-based parameter optimization of turbulent reacting flows using the discrete adjoint method. Initial results and an outlook for future research directions are provided.

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.

Shape optimization using a NURBS-based interface-enriched generalized FEM

DOE PAGES

Najafi, Ahmad R.; Safdari, Masoud; Tortorelli, Daniel A.; ...

2016-11-26

This study presents a gradient-based shape optimization over a fixed mesh using a non-uniform rational B-splines-based interface-enriched generalized finite element method, applicable to multi-material structures. In the proposed method, non-uniform rational B-splines are used to parameterize the design geometry precisely and compactly by a small number of design variables. An analytical shape sensitivity analysis is developed to compute derivatives of the objective and constraint functions with respect to the design variables. Subtle but important new terms involve the sensitivity of shape functions and their spatial derivatives. As a result, verification and illustrative problems are solved to demonstrate the precision andmore » capability of the method.« less

Immersed Boundary Methods for Optimization of Strongly Coupled Fluid-Structure Systems

NASA Astrophysics Data System (ADS)

Jenkins, Nicholas J.

Conventional methods for design of tightly coupled multidisciplinary systems, such as fluid-structure interaction (FSI) problems, traditionally rely on manual revisions informed by a loosely coupled linearized analysis. These approaches are both inaccurate for a multitude of applications, and they require an intimate understanding of the assumptions and limitations of the procedure in order to soundly optimize the design. Computational optimization, in particular topology optimization, has been shown to yield remarkable results for problems in solid mechanics using density interpolations schemes. In the context of FSI, however, well defined boundaries play a key role in both the design problem and the mechanical model. Density methods neither accurately represent the material boundary, nor provide a suitable platform to apply appropriate interface conditions. This thesis presents a new framework for shape and topology optimization of FSI problems that uses for the design problem the Level Set method (LSM) to describe the geometry evolution in the optimization process. The Extended Finite Element method (XFEM) is combined with a fictitiously deforming fluid domain (stationary arbitrary Lagrangian-Eulerian method) to predict the FSI response. The novelty of the proposed approach lies in the fact that the XFEM explicitly captures the material boundary defined by the level set iso-surface. Moreover, the XFEM provides a means to discretize the governing equations, and weak immersed boundary conditions are applied with Nitsche's Method to couple the fields. The flow is predicted by the incompressible Navier-Stokes equations, and a finite-deformation solid model is developed and tested for both hyperelastic and linear elastic problems. Transient and stationary numerical examples are presented to validate the FSI model and numerical solver approach. Pertaining to the optimization of FSI problems, the parameters of the discretized level set function are defined as explicit functions of the optimization variables, and the parameteric optimization problem is solved by nonlinear programming methods. The gradients of the objective and constrains are computed by the adjoint method for the global monolithic fluid-solid system. Two types of design problems are explored for optimization of the fluid-structure response: 1) the internal structural topology is varied, preserving the fluid-solid interface geometry, and 2) the fluid-solid interface is manipulated directly, which leads to simultaneously configuring both internal structural topology and outer mold shape. The numerical results show that the LSM-XFEM approach is well suited for designing practical applications, while at the same time reducing the requirement on highly refined mesh resolution compared to traditional density methods. However, these results also emphasize the need for a more robust embedded boundary condition framework. Further, the LSM can exhibit greater dependence on initial design seeding, and can impede design convergence. In particular for the strongly coupled FSI analysis developed here, the thinning and eventual removal of structural members can cause jumps in the evolution of the optimization functions.

Comparing supervised and unsupervised multiresolution segmentation approaches for extracting buildings from very high resolution imagery.

PubMed

Belgiu, Mariana; Dr Guţ, Lucian

2014-10-01

Although multiresolution segmentation (MRS) is a powerful technique for dealing with very high resolution imagery, some of the image objects that it generates do not match the geometries of the target objects, which reduces the classification accuracy. MRS can, however, be guided to produce results that approach the desired object geometry using either supervised or unsupervised approaches. Although some studies have suggested that a supervised approach is preferable, there has been no comparative evaluation of these two approaches. Therefore, in this study, we have compared supervised and unsupervised approaches to MRS. One supervised and two unsupervised segmentation methods were tested on three areas using QuickBird and WorldView-2 satellite imagery. The results were assessed using both segmentation evaluation methods and an accuracy assessment of the resulting building classifications. Thus, differences in the geometries of the image objects and in the potential to achieve satisfactory thematic accuracies were evaluated. The two approaches yielded remarkably similar classification results, with overall accuracies ranging from 82% to 86%. The performance of one of the unsupervised methods was unexpectedly similar to that of the supervised method; they identified almost identical scale parameters as being optimal for segmenting buildings, resulting in very similar geometries for the resulting image objects. The second unsupervised method produced very different image objects from the supervised method, but their classification accuracies were still very similar. The latter result was unexpected because, contrary to previously published findings, it suggests a high degree of independence between the segmentation results and classification accuracy. The results of this study have two important implications. The first is that object-based image analysis can be automated without sacrificing classification accuracy, and the second is that the previously accepted idea that classification is dependent on segmentation is challenged by our unexpected results, casting doubt on the value of pursuing 'optimal segmentation'. Our results rather suggest that as long as under-segmentation remains at acceptable levels, imperfections in segmentation can be ruled out, so that a high level of classification accuracy can still be achieved.

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.

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.

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.

Møller-Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method

NASA Astrophysics Data System (ADS)

Jung, Jaewoon; Sugita, Yuji; Ten-no, S.

2010-02-01

An analytic gradient expression is formulated and implemented for the second-order Møller-Plesset perturbation theory (MP2) based on the generalized hybrid orbital QM/MM method. The method enables us to obtain an accurate geometry at a reasonable computational cost. The performance of the method is assessed for various isomers of alanine dipepetide. We also compare the optimized structures of fumaramide-derived [2]rotaxane and cAMP-dependent protein kinase with experiment.

Switching of transmission resonances in a two-channels coupler: A Boundary Wall Method scattering study

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

Nunes, A.; Zanetti, F.M.; Lyra, M.L., E-mail: marcelo@fis.ufal.br

2016-10-15

In this work, we study the transmission characteristics of a two-channels coupler model system using the Boundary Wall Method (BWM) to determine the solution of the corresponding scattering problem of an incident plane wave. We show that the BWM provides detailed information regarding the transmission resonances. In particular, we focus on the case of single channel input aiming to explore the energy switching performance of the coupler. We show that the coupler geometry can be tailored to allow for the first transmission resonances to be predominantly transmitted on specific output channels, an important characteristic for the realization of logical operations.more » - Highlights: • The switching performance of a coupled waveguide device is studied via the boundary wall method. • The method efficiently identifies all resonant transmission modes. • Energy switching is controlled and optimized as a function of the device geometry.« less

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.

Inverse Diffusion Curves Using Shape Optimization.

PubMed

Zhao, Shuang; Durand, Fredo; Zheng, Changxi

2018-07-01

The inverse diffusion curve problem focuses on automatic creation of diffusion curve images that resemble user provided color fields. This problem is challenging since the 1D curves have a nonlinear and global impact on resulting color fields via a partial differential equation (PDE). We introduce a new approach complementary to previous methods by optimizing curve geometry. In particular, we propose a novel iterative algorithm based on the theory of shape derivatives. The resulting diffusion curves are clean and well-shaped, and the final image closely approximates the input. Our method provides a user-controlled parameter to regularize curve complexity, and generalizes to handle input color fields represented in a variety of formats.

Differential geometric methods in system theory.

NASA Technical Reports Server (NTRS)

Brockett, R. W.

1971-01-01

Discussion of certain problems in system theory which have been or might be solved using some basic concepts from differential geometry. The problems considered involve differential equations, controllability, optimal control, qualitative behavior, stochastic processes, and bilinear systems. The main goal is to extend the essentials of linear theory to some nonlinear classes of problems.

Vibrational Spectral Studies of Gemfibrozil

NASA Astrophysics Data System (ADS)

Benitta, T. Asenath; Balendiran, G. K.; James, C.

2008-11-01

The Fourier Transform Raman and infrared spectra of the crystallized drug molecule 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid (Gemfibrozil) have been recorded and analyzed. Quantum chemical computational methods have been employed using Gaussian 03 software package based on Hartree Fock method for theoretically modeling the grown molecule. The optimized geometry and vibrational frequencies have been predicted. Observed vibrational modes have been assigned with the aid of normal coordinate analysis.

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.

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.

Multilayer integral method for simulation of eddy currents in thin volumes of arbitrary geometry produced by MRI gradient coils.

PubMed

Sanchez Lopez, Hector; Freschi, Fabio; Trakic, Adnan; Smith, Elliot; Herbert, Jeremy; Fuentes, Miguel; Wilson, Stephen; Liu, Limei; Repetto, Maurizio; Crozier, Stuart

2014-05-01

This article aims to present a fast, efficient and accurate multi-layer integral method (MIM) for the evaluation of complex spatiotemporal eddy currents in nonmagnetic and thin volumes of irregular geometries induced by arbitrary arrangements of gradient coils. The volume of interest is divided into a number of layers, wherein the thickness of each layer is assumed to be smaller than the skin depth and where one of the linear dimensions is much smaller than the remaining two dimensions. The diffusion equation of the current density is solved both in time-harmonic and transient domain. The experimentally measured magnetic fields produced by the coil and the induced eddy currents as well as the corresponding time-decay constants were in close agreement with the results produced by the MIM. Relevant parameters such as power loss and force induced by the eddy currents in a split cryostat were simulated using the MIM. The proposed method is capable of accurately simulating the current diffusion process inside thin volumes, such as the magnet cryostat. The method permits the priori-calculation of optimal pre-emphasis parameters. The MIM enables unified designs of gradient coil-magnet structures for an optimal mitigation of deleterious eddy current effects. Copyright © 2013 Wiley Periodicals, Inc.

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.

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.

Study of motion of optimal bodies in the soil of grid method

NASA Astrophysics Data System (ADS)

Kotov, V. L.; Linnik, E. Yu

2016-11-01

The paper presents a method of calculating the optimum forms in axisymmetric numerical method based on the Godunov and models elastoplastic soil vedium Grigoryan. Solved two problems in a certain definition of generetrix rotation of the body of a given length and radius of the base, having a minimum impedance and maximum penetration depth. Numerical calculations are carried out by a modified method of local variations, which allows to significantly reduce the number of operations at different representations of generetrix. Significantly simplify the process of searching for optimal body allows the use of a quadratic model of local interaction for preliminary assessments. It is noted the qualitative similarity of the process of convergence of numerical calculations for solving the optimization problem based on local interaction model and within the of continuum mechanics. A comparison of the optimal bodies with absolutely optimal bodies possessing the minimum resistance of penetration below which is impossible to achieve under given constraints on the geometry. It is shown that the conical striker with a variable vertex angle, which equal to the angle of the solution is absolutely optimal body of minimum resistance of penetration for each value of the velocity of implementation will have a final depth of penetration is only 12% more than the traditional body absolutely optimal maximum depth penetration.

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.

Joint Geophysical Inversion With Multi-Objective Global Optimization Methods

NASA Astrophysics Data System (ADS)

Lelievre, P. G.; Bijani, R.; Farquharson, C. G.

2015-12-01

Pareto multi-objective global optimization (PMOGO) methods generate a suite of solutions that minimize multiple objectives (e.g. data misfits and regularization terms) in a Pareto-optimal sense. Providing a suite of models, as opposed to a single model that minimizes a weighted sum of objectives, allows a more complete assessment of the possibilities and avoids the often difficult choice of how to weight each objective. We are applying PMOGO methods to three classes of inverse problems. The first class are standard mesh-based problems where the physical property values in each cell are treated as continuous variables. The second class of problems are also mesh-based but cells can only take discrete physical property values corresponding to known or assumed rock units. In the third class we consider a fundamentally different type of inversion in which a model comprises wireframe surfaces representing contacts between rock units; the physical properties of each rock unit remain fixed while the inversion controls the position of the contact surfaces via control nodes. This third class of problem is essentially a geometry inversion, which can be used to recover the unknown geometry of a target body or to investigate the viability of a proposed Earth model. Joint inversion is greatly simplified for the latter two problem classes because no additional mathematical coupling measure is required in the objective function. PMOGO methods can solve numerically complicated problems that could not be solved with standard descent-based local minimization methods. This includes the latter two classes of problems mentioned above. There are significant increases in the computational requirements when PMOGO methods are used but these can be ameliorated using parallelization and problem dimension reduction strategies.

Parameters optimization of laser brazing in crimping butt using Taguchi and BPNN-GA

NASA Astrophysics Data System (ADS)

Rong, Youmin; Zhang, Zhen; Zhang, Guojun; Yue, Chen; Gu, Yafei; Huang, Yu; Wang, Chunming; Shao, Xinyu

2015-04-01

The laser brazing (LB) is widely used in the automotive industry due to the advantages of high speed, small heat affected zone, high quality of welding seam, and low heat input. Welding parameters play a significant role in determining the bead geometry and hence quality of the weld joint. This paper addresses the optimization of the seam shape in LB process with welding crimping butt of 0.8 mm thickness using back propagation neural network (BPNN) and genetic algorithm (GA). A 3-factor, 5-level welding experiment is conducted by Taguchi L25 orthogonal array through the statistical design method. Then, the input parameters are considered here including welding speed, wire speed rate, and gap with 5 levels. The output results are efficient connection length of left side and right side, top width (WT) and bottom width (WB) of the weld bead. The experiment results are embed into the BPNN network to establish relationship between the input and output variables. The predicted results of the BPNN are fed to GA algorithm that optimizes the process parameters subjected to the objectives. Then, the effects of welding speed (WS), wire feed rate (WF), and gap (GAP) on the sum values of bead geometry is discussed. Eventually, the confirmation experiments are carried out to demonstrate the optimal values were effective and reliable. On the whole, the proposed hybrid method, BPNN-GA, can be used to guide the actual work and improve the efficiency and stability of LB process.

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.

A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations

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

Fang, Dong; Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706; Duke, Robert E.

2015-07-28

A new method to account for long range electrostatic contributions is proposed and implemented for quantum mechanics/molecular mechanics long range electrostatic correction (QM/MM-LREC) calculations. This method involves the use of the minimum image convention under periodic boundary conditions and a new smoothing function for energies and forces at the cutoff boundary for the Coulomb interactions. Compared to conventional QM/MM calculations without long-range electrostatic corrections, the new method effectively includes effects on the MM environment in the primary image from its replicas in the neighborhood. QM/MM-LREC offers three useful features including the avoidance of calculations in reciprocal space (k-space), with themore » concomitant avoidance of having to reproduce (analytically or approximately) the QM charge density in k-space, and the straightforward availability of analytical Hessians. The new method is tested and compared with results from smooth particle mesh Ewald (PME) for three systems including a box of neat water, a double proton transfer reaction, and the geometry optimization of the critical point structures for the rate limiting step of the DNA dealkylase AlkB. As with other smoothing or shifting functions, relatively large cutoffs are necessary to achieve comparable accuracy with PME. For the double-proton transfer reaction, the use of a 22 Å cutoff shows a close reaction energy profile and geometries of stationary structures with QM/MM-LREC compared to conventional QM/MM with no truncation. Geometry optimization of stationary structures for the hydrogen abstraction step by AlkB shows some differences between QM/MM-LREC and the conventional QM/MM. These differences underscore the necessity of the inclusion of the long-range electrostatic contribution.« less

Automated hexahedral mesh generation from biomedical image data: applications in limb prosthetics.

PubMed

Zachariah, S G; Sanders, J E; Turkiyyah, G M

1996-06-01

A general method to generate hexahedral meshes for finite element analysis of residual limbs and similar biomedical geometries is presented. The method utilizes skeleton-based subdivision of cross-sectional domains to produce simple subdomains in which structured meshes are easily generated. Application to a below-knee residual limb and external prosthetic socket is described. The residual limb was modeled as consisting of bones, soft tissue, and skin. The prosthetic socket model comprised a socket wall with an inner liner. The geometries of these structures were defined using axial cross-sectional contour data from X-ray computed tomography, optical scanning, and mechanical surface digitization. A tubular surface representation, using B-splines to define the directrix and generator, is shown to be convenient for definition of the structure geometries. Conversion of cross-sectional data to the compact tubular surface representation is direct, and the analytical representation simplifies geometric querying and numerical optimization within the mesh generation algorithms. The element meshes remain geometrically accurate since boundary nodes are constrained to lie on the tubular surfaces. Several element meshes of increasing mesh density were generated for two residual limbs and prosthetic sockets. Convergence testing demonstrated that approximately 19 elements are required along a circumference of the residual limb surface for a simple linear elastic model. A model with the fibula absent compared with the same geometry with the fibula present showed differences suggesting higher distal stresses in the absence of the fibula. Automated hexahedral mesh generation algorithms for sliced data represent an advancement in prosthetic stress analysis since they allow rapid modeling of any given residual limb and optimization of mesh parameters.

Study on the prediction of visible absorption maxima of azobenzene compounds

PubMed Central

Liu, Jun-na; Chen, Zhi-rong; Yuan, Shen-feng

2005-01-01

The geometries of azobenzene compounds are optimized with B3LYP/6-311G* method, and analyzed with nature bond orbital, then their visible absorption maxima are calculated with TD-DFT method and ZINDO/S method respectively. The results agree well with the observed values. It was found that for the calculation of visible absorption using ZINDO/S method could rapidly yield better results by adjusting OWFπ-π (the relationship between π-π overlap weighting factor) value than by the TD-DFT method. The method of regression showing the linear relationship between OWFπ-π and BLN-N (nitrogen-nitrogen bond lengths) as OWF π-π=−8.1537+6.5638BL N-N, can be explained in terms of quantum theory, and also be used for prediction of visible absorption maxima of other azobenzne dyes in the same series. This study on molecules’ orbital geometry indicates that their visible absorption maxima correspond to the electron transition from HOMO (the highest occupied molecular orbital) to LUMO (the lowest unoccupied molecular orbital). PMID:15909349

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.

The use of many-body expansions and geometry optimizations in fragment-based methods.

PubMed

Fedorov, Dmitri G; Asada, Naoya; Nakanishi, Isao; Kitaura, Kazuo

2014-09-16

Conspectus Chemists routinely work with complex molecular systems: solutions, biochemical molecules, and amorphous and composite materials provide some typical examples. The questions one often asks are what are the driving forces for a chemical phenomenon? How reasonable are our views of chemical systems in terms of subunits, such as functional groups and individual molecules? How can one quantify the difference in physicochemical properties of functional units found in a different chemical environment? Are various effects on functional units in molecular systems additive? Can they be represented by pairwise potentials? Are there effects that cannot be represented in a simple picture of pairwise interactions? How can we obtain quantitative values for these effects? Many of these questions can be formulated in the language of many-body effects. They quantify the properties of subunits (fragments), referred to as one-body properties, pairwise interactions (two-body properties), couplings of two-body interactions described by three-body properties, and so on. By introducing the notion of fragments in the framework of quantum chemistry, one obtains two immense benefits: (a) chemists can finally relate to quantum chemistry, which now speaks their language, by discussing chemically interesting subunits and their interactions and (b) calculations become much faster due to a reduced computational scaling. For instance, the somewhat academic sounding question of the importance of three-body effects in water clusters is actually another way of asking how two hydrogen bonds affect each other, when they involve three water molecules. One aspect of this is the many-body charge transfer (CT), because the charge transfers in the two hydrogen bonds are coupled to each other (not independent). In this work, we provide a generalized view on the use of many-body expansions in fragment-based methods, focusing on the general aspects of the property expansion and a contraction of a many-body expansion in a formally two-body series, as exemplified in the development of the fragment molecular orbital (FMO) method. Fragment-based methods have been very successful in delivering the properties of fragments, as well as the fragment interactions, providing insights into complex chemical processes in large molecular systems. We briefly review geometry optimizations performed with fragment-based methods and present an efficient geometry optimization method based on the combination of FMO with molecular mechanics (MM), applied to the complex of a subunit of protein kinase 2 (CK2) with a ligand. FMO results are discussed in comparison with experimental and MM-optimized structures.

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

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…

Atmospheric pressure matrix-assisted laser desorption ionization as a plume diagnostic tool in laser evaporation methods

NASA Astrophysics Data System (ADS)

Callahan, John H.; Galicia, Marsha C.; Vertes, Akos

2002-09-01

Laser evaporation techniques, including matrix-assisted pulsed laser evaporation (MAPLE), are attracting increasing attention due to their ability to deposit thin layers of undegraded synthetic and biopolymers. Laser evaporation methods can be implemented in reflection geometry with the laser and the substrate positioned on the same side of the target. In some applications (e.g. direct write, DW), however, transmission geometry is used, i.e. the thin target is placed between the laser and the substrate. In this case, the laser pulse perforates the target and transfers some target material to the substrate. In order to optimize evaporation processes it is important to know the composition of the target plume and the material deposited from the plume. We used a recently introduced analytical method, atmospheric pressure matrix-assisted laser desorption ionization (AP-MALDI) to characterize the ionic components of the plume both in reflection and in transmission geometry. This technique can also be used to directly probe materials deposited on surfaces (such as glass slides) by laser evaporation methods. The test compound (small peptides, e.g. Angiotensin I, ATI or Substance P) was mixed with a MALDI matrix (α-cyano-4-hydroxycinnamic acid (CHCA), sinapinic acid (SA) or 2,5-dihydroxybenzoic acid (DHB)) and applied to the stainless steel (reflection geometry) or transparent conducting (transmission geometry) target holder. In addition to the classical dried droplet method, we also used electrospray target deposition to gain better control of crystallite size, thickness and homogeneity. The target was mounted in front of the inlet orifice of an ion trap mass spectrometer (IT-MS) that sampled the ionic components of the plume generated by a nitrogen laser. We studied the effect of several parameters, such as, the orifice to target distance, illumination geometry, extracting voltage distribution and sample preparation on the generated ions. Various analyte-matrix and matrix-matrix cluster ions were observed with relatively low abundance of the matrix ions.

Vibrational, DFT, and thermal analysis of 2,4,6-triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy) propanoate acrylic acid monosolvate monohydrate

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Anbalagan, G.

2013-12-01

New organic crystals of 2,4,6-triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy) propanoate acrylic acid monosolvate monohydrate (MAC) have been obtained from aqueous solution by the slow solvent evaporation method at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallises in the triclinic system with centrosymmetric space group P-1. FT-IR and FT-Raman spectra of MAC have been recorded and analyzed. The molecular geometry and vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-31G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction data. The theoretical results show that the optimized geometry can well reproduce the crystal structure, and the calculated vibrational frequency values show good agreement with experimental values. A study of the electronic properties, such as HOMO and LUMO energies and Molecular electrostatic potential (MEP) were performed. Mulliken charges and NBO charges of the title molecule were also calculated and interpreted. Thermogravimetric analysis has been done to study the thermal behaviour of MAC. The 13C and 1H nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

Optimizing pKa computation in proteins with pH adapted conformations.

PubMed

Kieseritzky, Gernot; Knapp, Ernst-Walter

2008-05-15

pK(A) in proteins are determined by electrostatic energy computations using a small number of optimized protein conformations derived from crystal structures. In these protein conformations hydrogen positions and geometries of salt bridges on the protein surface were determined self-consistently with the protonation pattern at three pHs (low, ambient, and high). Considering salt bridges at protein surfaces is most relevant, since they open at low and high pH. In the absence of these conformational changes, computed pK(A)(comp) of acidic (basic) groups in salt bridges underestimate (overestimate) experimental pK(A)(exp), dramatically. The pK(A)(comp) for 15 different proteins with 185 known pK(A)(exp) yield an RMSD of 1.12, comparable with two other methods. One of these methods is fully empirical with many adjustable parameters. The other is also based on electrostatic energy computations using many non-optimized side chain conformers but employs larger dielectric constants at short distances of charge pairs that diminish their electrostatic interactions. These empirical corrections that account implicitly for additional conformational flexibility were needed to describe the energetics of salt bridges appropriately. This is not needed in the present approach. The RMSD of the present approach improves if one considers only strongly shifted pK(A)(exp) in contrast to the other methods under these conditions. Our method allows interpreting pK(A)(comp) in terms of pH dependent hydrogen bonding pattern and salt bridge geometries. A web service is provided to perform pK(A) computations. 2007 Wiley-Liss, Inc.

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.

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.

Construction of Optimal-Path Maps for Homogeneous-Cost-Region Path-Planning Problems

DTIC Science & Technology

1989-09-01

of Artificial Inteligence , 9%,4. 24. Kirkpatrick, S., Gelatt Jr., C. D., and Vecchi, M. P., "Optinization by Sinmulated Ani- nealing", Science, Vol...studied in depth by researchers in such fields as artificial intelligence, robot;cs, and computa- tional geometry. Most methods require homogeneous...the results of the research. 10 U. L SLEVANT RESEARCH A. APPLICABLE CONCEPTS FROM ARTIFICIAL INTELLIGENCE 1. Search Methods One of the central

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.

PubMed

Chattopadhyay, Sudip; Chaudhuri, Rajat K; Freed, Karl F

2011-04-28

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method enables an economical and reasonably accurate treatment of static correlation in systems with significant multireference character, even when using a moderate basis set. This IVO-CASCI method supplants the computationally more demanding complete active space self-consistent field (CASSCF) method by producing comparable accuracy with diminished computational effort because the IVO-CASCI approach does not require additional iterations beyond an initial SCF calculation, nor does it encounter convergence difficulties or multiple solutions that may be found in CASSCF calculations. Our IVO-CASCI analytical gradient approach is applied to compute the equilibrium geometry for the ground and lowest excited state(s) of the theoretically very challenging 2,6-pyridyne, 1,2,3-tridehydrobenzene and 1,3,5-tridehydrobenzene anionic systems for which experiments are lacking, accurate quantum calculations are almost completely absent, and commonly used calculations based on single reference configurations fail to provide reasonable results. Hence, the computational complexity provides an excellent test for the efficacy of multireference methods. The present work clearly illustrates that the IVO-CASCI analytical gradient method provides a good description of the complicated electronic quasi-degeneracies during the geometry optimization process for the radicaloid anions. The IVO-CASCI treatment produces almost identical geometries as the CASSCF calculations (performed for this study) at a fraction of the computational labor. Adiabatic energy gaps to low lying excited states likewise emerge from the IVO-CASCI and CASSCF methods as very similar. We also provide harmonic vibrational frequencies to demonstrate the stability of the computed geometries.

Centrifugal pump’s impeller optimization using methods of calculation hydrodynamics

NASA Astrophysics Data System (ADS)

Grigoriev, S.; Mayorov, S.; Polyakov, R.

2017-08-01

The paper features the results of the fluid flow calculation in the channels of varying geometry of the centrifugal pump for the service water in the methanol production chain. Modeling of the flow in ANSYS CFX allowed developing recommendations on adjusting the impeller’s profile, significantly decrease the cavitation wear and increase the lifetime by several times.

Space mapping method for the design of passive shields

NASA Astrophysics Data System (ADS)

Sergeant, Peter; Dupré, Luc; Melkebeek, Jan

2006-04-01

The aim of the paper is to find the optimal geometry of a passive shield for the reduction of the magnetic stray field of an axisymmetric induction heater. For the optimization, a space mapping algorithm is used that requires two models. The first is an accurate model with a high computational effort as it contains finite element models. The second is less accurate, but it has a low computational effort as it uses an analytical model: the shield is replaced by a number of mutually coupled coils. The currents in the shield are found by solving an electrical circuit. Space mapping combines both models to obtain the optimal passive shield fast and accurately. The presented optimization technique is compared with gradient, simplex, and genetic algorithms.

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.

Intelligent methods for the process parameter determination of plastic injection molding

NASA Astrophysics Data System (ADS)

Gao, Huang; Zhang, Yun; Zhou, Xundao; Li, Dequn

2018-03-01

Injection molding is one of the most widely used material processing methods in producing plastic products with complex geometries and high precision. The determination of process parameters is important in obtaining qualified products and maintaining product quality. This article reviews the recent studies and developments of the intelligent methods applied in the process parameter determination of injection molding. These intelligent methods are classified into three categories: Case-based reasoning methods, expert system- based methods, and data fitting and optimization methods. A framework of process parameter determination is proposed after comprehensive discussions. Finally, the conclusions and future research topics are discussed.

Influence of Punch Geometry on Process Parameters in Cold Backward Extrusion

NASA Astrophysics Data System (ADS)

Plančak, M.; Barišić, B.; Car, Z.; Movrin, D.

2011-01-01

In cold extrusion of steel tools make direct contact with the metal to be extruded. Those tools are exposed to high contact stresses which, in certain cases, may be limiting factors in applying this technology. The present paper was bound to the influence of punch head design on radial stress at the container wall in the process of cold backward extrusion. Five different punch head geometries were investigated. Radial stress on the container wall was measured by pin load cell technique. Special tooling for the experimental investigation was designed and made. Process has been analyzed also by FE method. 2D models of tools were obtained by UGS NX and for FE analysis Simufact Forming GP software was used. Obtained results (experimental and obtained by FE) were compared and analyzed. Optimal punch head geometry has been suggested.

Diffraction-geometry refinement in the DIALS framework

DOE PAGES

Waterman, David G.; Winter, Graeme; Gildea, Richard J.; ...

2016-03-30

Rapid data collection and modern computing resources provide the opportunity to revisit the task of optimizing the model of diffraction geometry prior to integration. A comprehensive description is given of new software that builds upon established methods by performing a single global refinement procedure, utilizing a smoothly varying model of the crystal lattice where appropriate. This global refinement technique extends to multiple data sets, providing useful constraints to handle the problem of correlated parameters, particularly for small wedges of data. Examples of advanced uses of the software are given and the design is explained in detail, with particular emphasis onmore » the flexibility and extensibility it entails.« less

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.

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.

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.

Human skeletal muscle behavior in vivo: Finite element implementation, experiment, and passive mechanical characterization.

PubMed

Clemen, Christof B; Benderoth, Günther E K; Schmidt, Andreas; Hübner, Frank; Vogl, Thomas J; Silber, Gerhard

2017-01-01

In this study, useful methods for active human skeletal muscle material parameter determination are provided. First, a straightforward approach to the implementation of a transversely isotropic hyperelastic continuum mechanical material model in an invariant formulation is presented. This procedure is found to be feasible even if the strain energy is formulated in terms of invariants other than those predetermined by the software's requirements. Next, an appropriate experimental setup for the observation of activation-dependent material behavior, corresponding data acquisition, and evaluation is given. Geometry reconstruction based on magnetic resonance imaging of different deformation states is used to generate realistic, subject-specific finite element models of the upper arm. Using the deterministic SIMPLEX optimization strategy, a convenient quasi-static passive-elastic material characterization is pursued; the results of this approach used to characterize the behavior of human biceps in vivo indicate the feasibility of the illustrated methods to identify active material parameters comprising multiple loading modes. A comparison of a contact simulation incorporating the optimized parameters to a reconstructed deformed geometry of an indented upper arm shows the validity of the obtained results regarding deformation scenarios perpendicular to the effective direction of the nonactivated biceps. However, for a valid, activatable, general-purpose material characterization, the material model needs some modifications as well as a multicriteria optimization of the force-displacement data for different loading modes. Copyright © 2016 Elsevier Ltd. All rights reserved.

Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization.

PubMed

Mahapatra, Uttam Sinha; Chattopadhyay, Sudip

2011-01-28

The complete model space (CAS) based "genuine" single root multireference (MR) coupled cluster (sr-MRCC) method [Mahapatra and Chattopadhyay, J. Chem. Phys. 133, 074102 (2010)] has been extended to enable geometry optimizations by adopting the numerical gradient scheme. The sr-MRCC theory is designed to treat quasidegeneracies of varying degrees through the computation of essential static and dynamic correlation effects in a balanced way while bypassing the intruder states problem in a size-extensive manner. The efficacy of our sr-MRCC gradient approach has been illustrated by the optimization of the geometries of N(2)H(2),CH(2),C(2)H(4),C(4)H(4),O(3) as well as trimethylenemethane (TMM) molecular systems, since such cases, by virtue of their complexity, warrant truly multireference description. We have explored the capability of the sr-MRCC approach to yield rotational energy surfaces for the ground and first singlet excited states of N(2)H(2). We also intend to explore the ground and the excited state energetics of some model systems (such as P4, H4, and H(8)) for the computation of excitation energies by relying on the sr-MRCC method. An analysis of the results and a comparison with previous pertinent theoretical works including state specific MRCC (SS-MRCC) theory of Mukherjee and co-workers have also been presented. Although in most of the cases, we observe a close behavior between the sr-MRCC and SS-MRCC method, the error in the sr-MRCC is lower than the overall error of the SS-MRCC calculations in the vicinity of the transition region (manifesting a significant quasidegenerate character). The present results show that the sr-MRCC method and its numerical gradient variant are generally applicable to very demanding model and realistic chemical problems at acceptable accuracy and affordable computational expense which together attests the efficacy and viability of the sr-MRCC formalism for handling of static and dynamic correlations simultaneously thereby ensuring a balanced description for bond-breaking and other quasidegenerate situations with a various degree of MR character. Our preliminary results illustrate that our sr-MRCC method is a potential competitor for other state specific MRCC theories.

Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

PubMed

Suresh, S; Gunasekaran, S; Srinivasan, S

2014-11-11

The solid phase FT-IR and FT-Raman spectra of 2-hydroxybenzoic acid (salicylic acid) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method at 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimentally obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method is employed to predict its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) are also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Published by Elsevier B.V.

Topology of modified helical gears and Tooth Contact Analysis (TCA) program

NASA Technical Reports Server (NTRS)

Litvin, Faydor L.; Zhang, Jiao

1989-01-01

The contents of this report covers: (1) development of optimal geometries for crowned helical gears; (2) a method for their generation; (3) tooth contact analysis (TCA) computer programs for the analysis of meshing and bearing contact of the crowned helical gears; and (4) modelling and simulation of gear shaft deflection. The developed method for synthesis was used to determine the optimal geometry for a crowned helical pinion surface and was directed to localize the bearing contact and guarantee favorable shape and a low level of transmission errors. Two new methods for generation of the crowned helical pinion surface are proposed. One is based on the application of a tool with a surface of revolution that slightly deviates from a regular cone surface. The tool can be used as a grinding wheel or as a shaver. The other is based on a crowning pinion tooth surface with predesigned transmission errors. The pinion tooth surface can be generated by a computer-controlled automatic grinding machine. The TCA program simulates the meshing and bearing contact of the misaligned gears. The transmission errors are also determined. The gear shaft deformation was modelled and investigated. It was found that the deflection of gear shafts has the same effect as gear misalignment.

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.

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).

Robust optimization based upon statistical theory.

PubMed

Sobotta, B; Söhn, M; Alber, M

2010-08-01

Organ movement is still the biggest challenge in cancer treatment despite advances in online imaging. Due to the resulting geometric uncertainties, the delivered dose cannot be predicted precisely at treatment planning time. Consequently, all associated dose metrics (e.g., EUD and maxDose) are random variables with a patient-specific probability distribution. The method that the authors propose makes these distributions the basis of the optimization and evaluation process. The authors start from a model of motion derived from patient-specific imaging. On a multitude of geometry instances sampled from this model, a dose metric is evaluated. The resulting pdf of this dose metric is termed outcome distribution. The approach optimizes the shape of the outcome distribution based on its mean and variance. This is in contrast to the conventional optimization of a nominal value (e.g., PTV EUD) computed on a single geometry instance. The mean and variance allow for an estimate of the expected treatment outcome along with the residual uncertainty. Besides being applicable to the target, the proposed method also seamlessly includes the organs at risk (OARs). The likelihood that a given value of a metric is reached in the treatment is predicted quantitatively. This information reveals potential hazards that may occur during the course of the treatment, thus helping the expert to find the right balance between the risk of insufficient normal tissue sparing and the risk of insufficient tumor control. By feeding this information to the optimizer, outcome distributions can be obtained where the probability of exceeding a given OAR maximum and that of falling short of a given target goal can be minimized simultaneously. The method is applicable to any source of residual motion uncertainty in treatment delivery. Any model that quantifies organ movement and deformation in terms of probability distributions can be used as basis for the algorithm. Thus, it can generate dose distributions that are robust against interfraction and intrafraction motion alike, effectively removing the need for indiscriminate safety margins.

SU-F-BRD-01: A Logistic Regression Model to Predict Objective Function Weights in Prostate Cancer IMRT

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

Boutilier, J; Chan, T; Lee, T

2014-06-15

Purpose: To develop a statistical model that predicts optimization objective function weights from patient geometry for intensity-modulation radiotherapy (IMRT) of prostate cancer. Methods: A previously developed inverse optimization method (IOM) is applied retrospectively to determine optimal weights for 51 treated patients. We use an overlap volume ratio (OVR) of bladder and rectum for different PTV expansions in order to quantify patient geometry in explanatory variables. Using the optimal weights as ground truth, we develop and train a logistic regression (LR) model to predict the rectum weight and thus the bladder weight. Post hoc, we fix the weights of the leftmore » femoral head, right femoral head, and an artificial structure that encourages conformity to the population average while normalizing the bladder and rectum weights accordingly. The population average of objective function weights is used for comparison. Results: The OVR at 0.7cm was found to be the most predictive of the rectum weights. The LR model performance is statistically significant when compared to the population average over a range of clinical metrics including bladder/rectum V53Gy, bladder/rectum V70Gy, and mean voxel dose to the bladder, rectum, CTV, and PTV. On average, the LR model predicted bladder and rectum weights that are both 63% closer to the optimal weights compared to the population average. The treatment plans resulting from the LR weights have, on average, a rectum V70Gy that is 35% closer to the clinical plan and a bladder V70Gy that is 43% closer. Similar results are seen for bladder V54Gy and rectum V54Gy. Conclusion: Statistical modelling from patient anatomy can be used to determine objective function weights in IMRT for prostate cancer. Our method allows the treatment planners to begin the personalization process from an informed starting point, which may lead to more consistent clinical plans and reduce overall planning time.« less

A new method for designing dual foil electron beam forming systems. I. Introduction, concept of the method

NASA Astrophysics Data System (ADS)

Adrich, Przemysław

2016-05-01

In Part I of this work existing methods and problems in dual foil electron beam forming system design are presented. On this basis, a new method of designing these systems is introduced. The motivation behind this work is to eliminate the shortcomings of the existing design methods and improve overall efficiency of the dual foil design process. The existing methods are based on approximate analytical models applied in an unrealistically simplified geometry. Designing a dual foil system with these methods is a rather labor intensive task as corrections to account for the effects not included in the analytical models have to be calculated separately and accounted for in an iterative procedure. To eliminate these drawbacks, the new design method is based entirely on Monte Carlo modeling in a realistic geometry and using physics models that include all relevant processes. In our approach, an optimal configuration of the dual foil system is found by means of a systematic, automatized scan of the system performance in function of parameters of the foils. The new method, while being computationally intensive, minimizes the involvement of the designer and considerably shortens the overall design time. The results are of high quality as all the relevant physics and geometry details are naturally accounted for. To demonstrate the feasibility of practical implementation of the new method, specialized software tools were developed and applied to solve a real life design problem, as described in Part II of this work.

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

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.

Constitutive Model Calibration via Autonomous Multiaxial Experimentation (Postprint)

DTIC Science & Technology

2016-09-17

test machine. Experimental data is reduced and finite element simulations are conducted in parallel with the test based on experimental strain...data is reduced and finite element simulations are conducted in parallel with the test based on experimental strain conditions. Optimization methods...be used directly in finite element simulations of more complex geometries. Keywords Axial/torsional experimentation • Plasticity • Constitutive model

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

PubMed

Kowalczyk, Tim; Le, Khoa; Irle, Stephan

2016-01-12

We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect

NASA Astrophysics Data System (ADS)

Novita, Mega; Nagoshi, Hikari; Sudo, Akiho; Ogasawara, Kazuyoshi

2018-01-01

In this study, we performed an investigation on α-Al2O3: V3+ material, or the so-called color change sapphire, based on first-principles calculations without referring to any experimental parameter. The molecular orbital (MO) structure was estimated by the one-electron MO calculations using the discrete variational-Xα (DV-Xα) method. Next, the absorption spectra were estimated by the many-electron calculations using the discrete variational multi-electron (DVME) method. The effect of lattice relaxation on the crystal structures was estimated based on the first-principles band structure calculations. We performed geometry optimizations on the pure α-Al2O3 and with the impurity V3+ ion using Cambridge Serial Total Energy Package (CASTEP) code. The effect of energy corrections such as configuration dependence correction and correlation correction was also investigated in detail. The results revealed that the structural change on the α-Al2O3: V3+ resulted from the geometry optimization improved the calculated absorption spectra. By a combination of both the lattice relaxation-effect and the energy correction-effect improve the agreement to the experiment fact.

Antibacterial activity, thermal stability and ab initio study of copolymer containing sulfobetaine and carboxybetaine groups

NASA Astrophysics Data System (ADS)

Tarannum, Nazia; Singh, Meenakshi; Yadav, Anil K.

2017-10-01

Here, we have explored the antibacterial activity, thermal stability and theoretical study of two copolymers that contain sulfobetaine and carboetaine moiety. Copolymers were synthesized based on Schiff base chemistry with generation of zwitterionic centres by nucleophilic addition of sultone/lactone. To predict and confirm the molecular structure of zwitterionic polyelectrolyte molecule, the theoretical study of structural features and other thermodynamic characteristics of copolymer constituents was obtained by ab initio calculations. Various parameters such as geometry optimization, energy calculations, frequency calculations and intrinsic reaction coefficient (IRC) are simulated using Hartree Fock (HF) method. The geometry optimizations are analyzed at HF/3-21 G default level of theory. The vibrational frequency is calculated via density functional theory (DFT)/B3LYP 6-31G*(d) level whose values are in accord with the experimental observed frequency. Both copolymers have been successfully assessed for antibacterial activity against Staphylococcus aureus and Pseudomonas aeuroginosa bacterial strains by disc diffusion method. The antibacterial study helped in evaluating zone of inhibition, minimum inhibitory concentration and minimum bactericidal concentration. Sulfobetaine copolymer is found to be more effective in curtailing the infection caused by bacteria as compared to carbobetaine.

Maximizing photovoltaic power generation of a space-dart configured satellite

NASA Astrophysics Data System (ADS)

Lee, Dae Young; Cutler, James W.; Mancewicz, Joe; Ridley, Aaron J.

2015-06-01

Many small satellites are power constrained due to their minimal solar panel area and the eclipse environment of low-Earth orbit. As with larger satellites, these small satellites, including CubeSats, use deployable power arrays to increase power production. This presents a design opportunity to develop various objective functions related to energy management and methods for optimizing these functions over a satellite design. A novel power generation model was created, and a simulation system was developed to evaluate various objective functions describing energy management for complex satellite designs. The model uses a spacecraft-body-fixed spherical coordinate system to analyze the complex geometry of a satellite's self-induced shadowing with computation provided by the Open Graphics Library. As an example design problem, a CubeSat configured as a space-dart with four deployable panels is optimized. Due to the fast computation speed of the solution, an exhaustive search over the design space is used to find the solar panel deployment angles which maximize total power generation. Simulation results are presented for a variety of orbit scenarios. The method is extendable to a variety of complex satellite geometries and power generation systems.

On the application of hybrid meshes in hydraulic machinery CFD simulations

NASA Astrophysics Data System (ADS)

Schlipf, M.; Tismer, A.; Riedelbauch, S.

2016-11-01

The application of two different hybrid mesh types for the simulation of a Francis runner for automated optimization processes without user input is investigated. Those mesh types are applied to simplified test cases such as flow around NACA airfoils to identify the special mesh resolution effects with reduced complexity, like rotating cascade flows, as they occur in a turbomachine runner channel. The analysis includes the application of those different meshes on the geometries by keeping defined quality criteria and exploring the influences on the simulation results. All results are compared with reference values gained by simulations with blockstructured hexahedron meshes and the same numerical scheme. This avoids additional inaccuracies caused by further numerical and experimental measurement methods. The results show that a simulation with hybrid meshes built up by a blockstructured domain with hexahedrons around the blade in combination with a tetrahedral far field in the channel is sufficient to get results which are almost as accurate as the results gained by the reference simulation. Furthermore this method is robust enough for automated processes without user input and enables comparable meshes in size, distribution and quality for different similar geometries as occurring in optimization processes.

Analytic Intermodel Consistent Modeling of Volumetric Human Lung Dynamics.

PubMed

Ilegbusi, Olusegun; Seyfi, Behnaz; Neylon, John; Santhanam, Anand P

2015-10-01

Human lung undergoes breathing-induced deformation in the form of inhalation and exhalation. Modeling the dynamics is numerically complicated by the lack of information on lung elastic behavior and fluid-structure interactions between air and the tissue. A mathematical method is developed to integrate deformation results from a deformable image registration (DIR) and physics-based modeling approaches in order to represent consistent volumetric lung dynamics. The computational fluid dynamics (CFD) simulation assumes the lung is a poro-elastic medium with spatially distributed elastic property. Simulation is performed on a 3D lung geometry reconstructed from four-dimensional computed tomography (4DCT) dataset of a human subject. The heterogeneous Young's modulus (YM) is estimated from a linear elastic deformation model with the same lung geometry and 4D lung DIR. The deformation obtained from the CFD is then coupled with the displacement obtained from the 4D lung DIR by means of the Tikhonov regularization (TR) algorithm. The numerical results include 4DCT registration, CFD, and optimal displacement data which collectively provide consistent estimate of the volumetric lung dynamics. The fusion method is validated by comparing the optimal displacement with the results obtained from the 4DCT registration.

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.

Structure and energy of non-canonical basepairs: comparison of various computational chemistry methods with crystallographic ensembles.

PubMed

Panigrahi, Swati; Pal, Rahul; Bhattacharyya, Dhananjay

2011-12-01

Different types of non-canonical basepairs, in addition to the Watson-Crick ones, are observed quite frequently in RNA. Their importance in the three dimensional structure is not fully understood, but their various roles have been proposed by different groups. We have analyzed the energetics and geometry of 32 most frequently observed basepairs in the functional RNA crystal structures using different popular empirical, semi-empirical and ab initio quantum chemical methods and compared their optimized geometry with the crystal data. These basepairs are classified into three categories: polar, non-polar and sugar-mediated, depending on the types of atoms involved in hydrogen bonding. In case of polar basepairs, most of the methods give rise to optimized structures close to their initial geometry. The interaction energies also follow similar trends, with the polar ones having more attractive interaction energies. Some of the C-H...O/N hydrogen bond mediated non-polar basepairs are also found to be significantly stable in terms of their interaction energy values. Few polar basepairs, having amino or carboxyl groups not hydrogen bonded to anything, such as G:G H:W C, show large flexibility. Most of the non-polar basepairs, except A:G s:s T and A:G w:s C, are found to be stable; indicating C-H...O/N interaction also plays a prominent role in stabilizing the basepairs. The sugar mediated basepairs show variability in their structures, due to the involvement of flexible ribose sugar. These presumably indicate that the most of the polar basepairs along with few non-polar ones act as seed for RNA folding while few may act as some conformational switch in the RNA.

Fast multipurpose Monte Carlo simulation for proton therapy using multi- and many-core CPU architectures.

PubMed

Souris, Kevin; Lee, John Aldo; Sterpin, Edmond

2016-04-01

Accuracy in proton therapy treatment planning can be improved using Monte Carlo (MC) simulations. However the long computation time of such methods hinders their use in clinical routine. This work aims to develop a fast multipurpose Monte Carlo simulation tool for proton therapy using massively parallel central processing unit (CPU) architectures. A new Monte Carlo, called MCsquare (many-core Monte Carlo), has been designed and optimized for the last generation of Intel Xeon processors and Intel Xeon Phi coprocessors. These massively parallel architectures offer the flexibility and the computational power suitable to MC methods. The class-II condensed history algorithm of MCsquare provides a fast and yet accurate method of simulating heavy charged particles such as protons, deuterons, and alphas inside voxelized geometries. Hard ionizations, with energy losses above a user-specified threshold, are simulated individually while soft events are regrouped in a multiple scattering theory. Elastic and inelastic nuclear interactions are sampled from ICRU 63 differential cross sections, thereby allowing for the computation of prompt gamma emission profiles. MCsquare has been benchmarked with the gate/geant4 Monte Carlo application for homogeneous and heterogeneous geometries. Comparisons with gate/geant4 for various geometries show deviations within 2%-1 mm. In spite of the limited memory bandwidth of the coprocessor simulation time is below 25 s for 10(7) primary 200 MeV protons in average soft tissues using all Xeon Phi and CPU resources embedded in a single desktop unit. MCsquare exploits the flexibility of CPU architectures to provide a multipurpose MC simulation tool. Optimized code enables the use of accurate MC calculation within a reasonable computation time, adequate for clinical practice. MCsquare also simulates prompt gamma emission and can thus be used also for in vivo range verification.

Minimizing finite-volume discretization errors on polyhedral meshes

NASA Astrophysics Data System (ADS)

Mouly, Quentin; Evrard, Fabien; van Wachem, Berend; Denner, Fabian

2017-11-01

Tetrahedral meshes are widely used in CFD to simulate flows in and around complex geometries, as automatic generation tools now allow tetrahedral meshes to represent arbitrary domains in a relatively accessible manner. Polyhedral meshes, however, are an increasingly popular alternative. While tetrahedron have at most four neighbours, the higher number of neighbours per polyhedral cell leads to a more accurate evaluation of gradients, essential for the numerical resolution of PDEs. The use of polyhedral meshes, nonetheless, introduces discretization errors for finite-volume methods: skewness and non-orthogonality, which occur with all sorts of unstructured meshes, as well as errors due to non-planar faces, specific to polygonal faces with more than three vertices. Indeed, polyhedral mesh generation algorithms cannot, in general, guarantee to produce meshes free of non-planar faces. The presented work focuses on the quantification and optimization of discretization errors on polyhedral meshes in the context of finite-volume methods. A quasi-Newton method is employed to optimize the relevant mesh quality measures. Various meshes are optimized and CFD results of cases with known solutions are presented to assess the improvements the optimization approach can provide.

Geometries and properties of bimetallic phosphido-bridged complex Cp(CO) 2W(μ-PPh 2)W(CO) 5 and Cp(CO) 3W(μ-PPh 2)W(CO) 5

NASA Astrophysics Data System (ADS)

Wang, Fang; Yang, Hongmei; Yang, Zuoyin; Zhang, Jingchang; Cao, Weiliang

2007-01-01

Complete geometry optimizations were carried out by HF and DFT methods to study the molecular structure of binuclear transition-metal compounds (Cp(CO) 3W(μ-PPh 2)W(CO) 5) (I) and (Cp(CO) 2W(μ-PPh 2)W(CO) 5) (II). A comparison of the experimental data and calculated structural parameters demonstrates that the most accurate geometry parameters are predicted by the MPW1PW91/LANL2DZ among the three DFT methods. Topological properties of molecular charge distributions were analyzed with the theory of atoms in molecules. (3, -1) critical points, namely bond critical point, were found between the two tungsten atoms, and between W1 and C10 in complex II, which confirms the existence of the metal-metal bond and a semi-bridging CO between the two tungsten atoms. The result provided a theoretical guidance of detailed study on the binuclear phosphido-bridged complex containing transition metal-metal bond, which could be useful in the further study of the heterobimetallic phosphido-bridged complexes.

CORSSTOL: Cylinder Optimization of Rings, Skin, and Stringers with Tolerance sensitivity

NASA Technical Reports Server (NTRS)

Finckenor, J.; Bevill, M.

1995-01-01

Cylinder Optimization of Rings, Skin, and Stringers with Tolerance (CORSSTOL) sensitivity is a design optimization program incorporating a method to examine the effects of user-provided manufacturing tolerances on weight and failure. CORSSTOL gives designers a tool to determine tolerances based on need. This is a decisive way to choose the best design among several manufacturing methods with differing capabilities and costs. CORSSTOL initially optimizes a stringer-stiffened cylinder for weight without tolerances. The skin and stringer geometry are varied, subject to stress and buckling constraints. Then the same analysis and optimization routines are used to minimize the maximum material condition weight subject to the least favorable combination of tolerances. The adjusted optimum dimensions are provided with the weight and constraint sensitivities of each design variable. The designer can immediately identify critical tolerances. The safety of parts made out of tolerance can also be determined. During design and development of weight-critical systems, design/analysis tools that provide product-oriented results are of vital significance. The development of this program and methodology provides designers with an effective cost- and weight-saving design tool. The tolerance sensitivity method can be applied to any system defined by a set of deterministic equations.

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.

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.

Numerical Study of Impingement Location of Liquid Jet Poured from a Tilting Ladle with Lip Spout

NASA Astrophysics Data System (ADS)

Castilla, R.; Gamez-Montero, P. J.; Raush, G.; Khamashta, M.; Codina, E.

2017-04-01

A new approach for simulating liquid poured from a tilting lip spout is presented, using neither a dynamic mesh nor the moving solid solution method. In this case only the tilting ladle is moving, so we propose to rotate the gravitational acceleration at an angular velocity prescribed by a geometrical and dynamical calculation to keep the poured flow rate constant. This angular velocity is applied to modify the orientation of the gravity vector in computational fluid dynamics (CFD) simulations using the OpenFOAM® toolbox. Also, fictitious forces are considered. The modified solver is used to calculate the impingement location for six spout geometries and compare the jet dispersion there. This method could offer an inexpensive tool to calculate optimal spout geometries to reduce sprue size in the metal casting industry.

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

Investigation and Optimization of Blade Tip Winglets Using an Implicit Free Wake Vortex Method

NASA Astrophysics Data System (ADS)

Lawton, Stephen; Crawford, Curran

2014-06-01

Novel outer-blade geometries such as tip winglets can increase the aerodynamic power that can be extracted from the wind by tailoring the relative position and strengths of trailed vorticity. This design space is explored using both parameter studies and gradient-based optimization, with the aerodynamic analysis carried out using LibAero, a free wake vortex-based code introduced in previous work. The starting design is the NREL 5MW reference turbine, which allows comparison of the aerodynamic simulation for the unmodified blade with other codes. The code uses a Prandtl-Weissinger lifting line model to represent the blade, and vortex filaments as the flow elements. A fast multipole method is implemented to accelerate the influence calculations and reduce the computational cost. This results in higher fidelity aerodynamic simulations that can capture the effects of novel geometries while maintaining sufficiently fast run-times (on the order of an hour) to allow the use of optimization. Gradients of the objective function with respect to design variables are calculated using the complex step method which is accurate and efficient. Since the vortex structure behind the rotor is being resolved in detail, insight is also gained into the mechanisms by which these new blade designs affect performance. It is found that adding winglets can increase the power extracted from the wind by around 2%, with a similar increase in thrust. It is also possible to create a winglet that slightly lowers the thrust while maintaining very similar power compared to the standard straight blade.

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.

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.

Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory.

PubMed

Corsini, Niccolò R C; Greco, Andrea; Hine, Nicholas D M; Molteni, Carla; Haynes, Peter D

2013-08-28

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

NASA Astrophysics Data System (ADS)

Corsini, Niccolò R. C.; Greco, Andrea; Hine, Nicholas D. M.; Molteni, Carla; Haynes, Peter D.

2013-08-01

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], 10.1103/PhysRevLett.94.145501, it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

Shape optimization techniques for musical instrument design

NASA Astrophysics Data System (ADS)

Henrique, Luis; Antunes, Jose; Carvalho, Joao S.

2002-11-01

The design of musical instruments is still mostly based on empirical knowledge and costly experimentation. One interesting improvement is the shape optimization of resonating components, given a number of constraints (allowed parameter ranges, shape smoothness, etc.), so that vibrations occur at specified modal frequencies. Each admissible geometrical configuration generates an error between computed eigenfrequencies and the target set. Typically, error surfaces present many local minima, corresponding to suboptimal designs. This difficulty can be overcome using global optimization techniques, such as simulated annealing. However these methods are greedy, concerning the number of function evaluations required. Thus, the computational effort can be unacceptable if complex problems, such as bell optimization, are tackled. Those issues are addressed in this paper, and a method for improving optimization procedures is proposed. Instead of using the local geometric parameters as searched variables, the system geometry is modeled in terms of truncated series of orthogonal space-funcitons, and optimization is performed on their amplitude coefficients. Fourier series and orthogonal polynomials are typical such functions. This technique reduces considerably the number of searched variables, and has a potential for significant computational savings in complex problems. It is illustrated by optimizing the shapes of both current and uncommon marimba bars.

From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theories and Applications

NASA Astrophysics Data System (ADS)

Liang, Wenkel

This dissertation consists of two general parts: (I) developments of optimization algorithms (both nuclear and electronic degrees of freedom) for time-independent molecules and (II) novel methods, first-principle theories and applications in time dependent molecular structure modeling. In the first part, we discuss in specific two new algorithms for static geometry optimization, the eigenspace update (ESU) method in nonredundant internal coordinate that exhibits an enhanced performace with up to a factor of 3 savings in computational cost for large-sized molecular systems; the Car-Parrinello density matrix search (CP-DMS) method that enables direct minimization of the SCF energy as an effective alternative to conventional diagonalization approach. For the second part, we consider the time dependence and first presents two nonadiabatic dynamic studies that model laser controlled molecular photo-dissociation for qualitative understandings of intense laser-molecule interaction, using ab initio direct Ehrenfest dynamics scheme implemented with real-time time-dependent density functional theory (RT-TDDFT) approach developed in our group. Furthermore, we place our special interest on the nonadiabatic electronic dynamics in the ultrafast time scale, and presents (1) a novel technique that can not only obtain energies but also the electron densities of doubly excited states within a single determinant framework, by combining methods of CP-DMS with RT-TDDFT; (2) a solvated first-principles electronic dynamics method by incorporating the polarizable continuum solvation model (PCM) to RT-TDDFT, which is found to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. (3) applications of the PCM-RT-TDDFT method to study the intramolecular charge-transfer (CT) dynamics in a C60 derivative. Such work provides insights into the characteristics of ultrafast dynamics in photoexcited fullerene derivatives, and aids in the rational design for pre-dissociative exciton in the intramolecular CT process in organic solar cells.

Bioreactor Cultivation of Anatomically Shaped Human Bone Grafts

PubMed Central

Temple, Joshua P.; Yeager, Keith; Bhumiratana, Sarindr; Vunjak-Novakovic, Gordana; Grayson, Warren L.

2015-01-01

In this chapter, we describe a method for engineering bone grafts in vitro with the specific geometry of the temporomandibular joint (TMJ) condyle. The anatomical geometry of the bone grafts was segmented from computed tomography (CT) scans, converted to G-code, and used to machine decellularized trabecular bone scaffolds into the identical shape of the condyle. These scaffolds were seeded with human bone marrow-derived mesenchymal stem cells (MSCs) using spinner flasks and cultivated for up to 5 weeks in vitro using a custom-designed perfusion bioreactor system. The flow patterns through the complex geometry were modeled using the FloWorks module of SolidWorks to optimize bioreactor design. The perfused scaffolds exhibited significantly higher cellular content, better matrix production, and increased bone mineral deposition relative to non-perfused (static) controls after 5 weeks of in vitro cultivation. This technology is broadly applicable for creating patient-specific bone grafts of varying shapes and sizes. PMID:24014312

Influence of micromixer characteristics on polydispersity index of block copolymers synthesized in continuous flow microreactors.

PubMed

Rosenfeld, Carine; Serra, Christophe; Brochon, Cyril; Hadziioannou, Georges

2008-10-01

The influence of interdigital multilamination micromixer characteristics on monomer conversions, molecular weights and especially on the polydispersity index of block copolymers synthesized continuously in two microtube reactors is investigated. The micromixers are used to mix, before copolymerization, a polymer solution with different viscosities and the second monomer. Different geometries of micromixer (number of microchannels, characteristic lengths) have been studied. It was found that polydispersity indices of the copolymers follow a linear relationship with the Reynolds number in the micromixer, represented by a form factor. Thus, beside the operating conditions (nature of the first block and comonomer flow rate), the choice of the micromixer geometry and dimension is essential to control the copolymerization in terms of molecular weights and polydispersity indices. This linear correlation allows the prediction of copolymer features. It can also be a new method to optimize existing micromixers or design other geometries so that mixing could be more efficient.

Edge-facet pumped, multi-aperture, thin-disk laser geometry for very high average power output scaling

DOEpatents

Zapata, Luis E.

2004-12-21

The average power output of a laser is scaled, to first order, by increasing the transverse dimension of the gain medium while increasing the thickness of an index matched light guide proportionately. Strategic facets cut at the edges of the laminated gain medium provide a method by which the pump light introduced through edges of the composite structure is trapped and passes through the gain medium repeatedly. Spontaneous emission escapes the laser volume via these facets. A multi-faceted disk geometry with grooves cut into the thickness of the gain medium is optimized to passively reject spontaneous emission generated within the laser material, which would otherwise be trapped and amplified within the high index composite disk. Such geometry allows the useful size of the laser aperture to be increased, enabling the average laser output power to be scaled.

Optimization and Analysis of Centrifugal Pump considering Fluid-Structure Interaction

PubMed Central

Hu, Sanbao

2014-01-01

This paper presents the optimization of vibrations of centrifugal pump considering fluid-structure interaction (FSI). A set of centrifugal pumps with various blade shapes were studied using FSI method, in order to investigate the transient vibration performance. The Kriging model, based on the results of the FSI simulations, was established to approximate the relationship between the geometrical parameters of pump impeller and the root mean square (RMS) values of the displacement response at the pump bearing block. Hence, multi-island genetic algorithm (MIGA) has been implemented to minimize the RMS value of the impeller displacement. A prototype of centrifugal pump has been manufactured and an experimental validation of the optimization results has been carried out. The comparison among results of Kriging surrogate model, FSI simulation, and experimental test showed a good consistency of the three approaches. Finally, the transient mechanical behavior of pump impeller has been investigated using FSI method based on the optimized geometry parameters of pump impeller. PMID:25197690

Additive manufacturing method for SRF components of various geometries

DOEpatents

Rimmer, Robert; Frigola, Pedro E; Murokh, Alex Y

2015-05-05

An additive manufacturing method for forming nearly monolithic SRF niobium cavities and end group components of arbitrary shape with features such as optimized wall thickness and integral stiffeners, greatly reducing the cost and technical variability of conventional cavity construction. The additive manufacturing method for forming an SRF cavity, includes atomizing niobium to form a niobium powder, feeding the niobium powder into an electron beam melter under a vacuum, melting the niobium powder under a vacuum in the electron beam melter to form an SRF cavity; and polishing the inside surface of the SRF cavity.

Optimum sensor placement for microphone arrays

NASA Astrophysics Data System (ADS)

Rabinkin, Daniel V.

Microphone arrays can be used for high-quality sound pickup in reverberant and noisy environments. Sound capture using conventional single microphone methods suffers severe degradation under these conditions. The beamforming capabilities of microphone array systems allow highly directional sound capture, providing enhanced signal-to-noise ratio (SNR) when compared to single microphone performance. The overall performance of an array system is governed by its ability to locate and track sound sources and its ability to capture sound from desired spatial volumes. These abilities are strongly affected by the spatial placement of microphone sensors. A method is needed to optimize placement for a specified number of sensors in a given acoustical environment. The objective of the optimization is to obtain the greatest average system SNR for sound capture in the region of interest. A two-step sound source location method is presented. In the first step, time delay of arrival (TDOA) estimates for select microphone pairs are determined using a modified version of the Omologo-Svaizer cross-power spectrum phase expression. In the second step, the TDOA estimates are used in a least-mean-squares gradient descent search algorithm to obtain a location estimate. Statistics for TDOA estimate error as a function of microphone pair/sound source geometry and acoustic environment are gathered from a set of experiments. These statistics are used to model position estimation accuracy for a given array geometry. The effectiveness of sound source capture is also dependent on array geometry and the acoustical environment. Simple beamforming and time delay compensation (TDC) methods provide spatial selectivity but suffer performance degradation in reverberant environments. Matched filter array (MFA) processing can mitigate the effects of reverberation. The shape and gain advantage of the capture region for these techniques is described and shown to be highly influenced by the placement of array sensors. A procedure is developed to evaluate a given array configuration based on the above-mentioned metrics. Constrained placement optimizations are performed that maximize SNR for both TDC and MFA capture methods. Results are compared for various acoustic environments and various enclosure sizes. General guidelines are presented for placement strategy and bandwidth dependence, as they relate to reverberation levels, ambient noise, and enclosure geometry. An overall performance function is described based on these metrics. Performance of the microphone array system is also constrained by the design limitations of the supporting hardware. Two newly developed hardware architectures are presented that support the described algorithms. A low- cost 8-channel system with off-the-shelf componentry was designed and its performance evaluated. A massively parallel 512-channel custom-built system is in development-its capabilities and the rationale for its design are described.

Shape optimization of tibial prosthesis components

NASA Technical Reports Server (NTRS)

Saravanos, D. A.; Mraz, P. J.; Davy, D. T.

1993-01-01

NASA technology and optimal design methodologies originally developed for the optimization of composite structures (engine blades) are adapted and applied to the optimization of orthopaedic knee implants. A method is developed enabling the shape tailoring of the tibial components of a total knee replacement implant for optimal interaction within the environment of the tibia. The shape of the implant components are optimized such that the stresses in the bone are favorably controlled to minimize bone degradation, to improve the mechanical integrity of the implant/interface/bone system, and to prevent failures of the implant components. A pilot tailoring system is developed and the feasibility of the concept is demonstrated and evaluated. The methodology and evolution of the existing aerospace technology from which this pilot optimization code was developed is also presented and discussed. Both symmetric and unsymmetric in-plane loading conditions are investigated. The results of the optimization process indicate a trend toward wider and tapered posts as well as thicker backing trays. Unique component geometries were obtained for the different load cases.

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).

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.

Springback compensation for a vehicle's steel body panel

NASA Astrophysics Data System (ADS)

Bałon, Paweł; Świątoniowski, Andrzej; Szostak, Janusz; Kiełbasa, Bartłomiej

2017-10-01

This paper presents a structural element of a vehicle, that is made from High Strength Steels. Application of this kind of materials considerably reduces construction mass due to high durability. Nevertheless, it results in appearance of springback that depends mainly on used material as well as part. Springback reduction helps to reach the reference geometry of the element by using the Finite Element Method software. Authors compared two methods of optimization of die shape. The first method defines the compensation of the die shape only for OP-20 and the second multi-operation method defines the compensation of the die shape for the OP-20 and OP-50 operations. Prediction of springback by the trial-and-error method is difficult and labor-intensive. Designing of dies requires using of appropriate FEM software to make them more economic and less time-consuming. Virtual compensation methods make it possible to receive precise result in a short time. Die compensation with software application was experimentally verified by the prototype die. Therefore, springback deformation becomes a critical problem especially for the HSS steel when the geometry is complex.

Optimal design of high temperature metalized thin-film polymer capacitors: A combined numerical and experimental method

NASA Astrophysics Data System (ADS)

Wang, Zhuo; Li, Qi; Trinh, Wei; Lu, Qianli; Cho, Heejin; Wang, Qing; Chen, Lei

2017-07-01

The objective of this paper is to design and optimize the high temperature metalized thin-film polymer capacitor by a combined computational and experimental method. A finite-element based thermal model is developed to incorporate Joule heating and anisotropic heat conduction arising from anisotropic geometric structures of the capacitor. The anisotropic thermal conductivity and temperature dependent electrical conductivity required by the thermal model are measured from the experiments. The polymer represented by thermally crosslinking benzocyclobutene (BCB) in the presence of boron nitride nanosheets (BNNSs) is selected for high temperature capacitor design based on the results of highest internal temperature (HIT) and the time to achieve thermal equilibrium. The c-BCB/BNNS-based capacitor aiming at the operating temperature of 250 °C is geometrically optimized with respect to its shape and volume. "Safe line" plot is also presented to reveal the influence of the cooling strength on capacitor geometry design.

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.

Automated Structural Optimization System (ASTROS) Damage Tolerance Module. Volume 1 - Final Report

DTIC Science & Technology

1999-02-01

cracks in the infinite do- main subjected to the unknown crack surface loading T. The second one, denoted as PFEM [shown in Fig. 2.13(b)], has the...same finite geometry as in the original problem except that the cracks are ignored. The boundary Tu of PFEM has the prescribed displacement u, while...Because of the absence of the cracks, the problem PFEM can be solved much easier by the finite element method (or the boundary element method). To

Consecutive Plate Acoustic Suppressor Apparatus and Methods

NASA Technical Reports Server (NTRS)

Doychak, Joseph (Inventor); Parrott, Tony L. (Inventor)

1993-01-01

An apparatus and method for suppressing acoustic noise utilizes consecutive plates, closely spaced to each other so as to exploit dissipation associated with sound propagation in narrow channels to optimize the acoustic resistance at a liner surface. The closely spaced plates can be utilized as high temperature structural materials for jet engines by constructing the plates from composite materials. Geometries of the plates, such as plate depth, shape, thickness, inter-plate spacing, arrangement, etc., can be selected to achieve bulk material-like behavior.

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.

Neural-network-assisted genetic algorithm applied to silicon clusters

NASA Astrophysics Data System (ADS)

Marim, L. R.; Lemes, M. R.; dal Pino, A.

2003-03-01

Recently, a new optimization procedure that combines the power of artificial neural-networks with the versatility of the genetic algorithm (GA) was introduced. This method, called neural-network-assisted genetic algorithm (NAGA), uses a neural network to restrict the search space and it is expected to speed up the solution of global optimization problems if some previous information is available. In this paper, we have tested NAGA to determine the ground-state geometry of Sin (10⩽n⩽15) according to a tight-binding total-energy method. Our results indicate that NAGA was able to find the desired global minimum of the potential energy for all the test cases and it was at least ten times faster than pure genetic algorithm.

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 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

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.

Topology optimization under stochastic stiffness

NASA Astrophysics Data System (ADS)

Asadpoure, Alireza

Topology optimization is a systematic computational tool for optimizing the layout of materials within a domain for engineering design problems. It allows variation of structural boundaries and connectivities. This freedom in the design space often enables discovery of new, high performance designs. However, solutions obtained by performing the optimization in a deterministic setting may be impractical or suboptimal when considering real-world engineering conditions with inherent variabilities including (for example) variabilities in fabrication processes and operating conditions. The aim of this work is to provide a computational methodology for topology optimization in the presence of uncertainties associated with structural stiffness, such as uncertain material properties and/or structural geometry. Existing methods for topology optimization under deterministic conditions are first reviewed. Modifications are then proposed to improve the numerical performance of the so-called Heaviside Projection Method (HPM) in continuum domains. Next, two approaches, perturbation and Polynomial Chaos Expansion (PCE), are proposed to account for uncertainties in the optimization procedure. These approaches are intrusive, allowing tight and efficient coupling of the uncertainty quantification with the optimization sensitivity analysis. The work herein develops a robust topology optimization framework aimed at reducing the sensitivity of optimized solutions to uncertainties. The perturbation-based approach combines deterministic topology optimization with a perturbation method for the quantification of uncertainties. The use of perturbation transforms the problem of topology optimization under uncertainty to an augmented deterministic topology optimization problem. The PCE approach combines the spectral stochastic approach for the representation and propagation of uncertainties with an existing deterministic topology optimization technique. The resulting compact representations for the response quantities allow for efficient and accurate calculation of sensitivities of response statistics with respect to the design variables. The proposed methods are shown to be successful at generating robust optimal topologies. Examples from topology optimization in continuum and discrete domains (truss structures) under uncertainty are presented. It is also shown that proposed methods lead to significant computational savings when compared to Monte Carlo-based optimization which involve multiple formations and inversions of the global stiffness matrix and that results obtained from the proposed method are in excellent agreement with those obtained from a Monte Carlo-based optimization algorithm.

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 Non-linear Geodetic Data Inversion Using ABIC for Slip Distribution on a Fault With an Unknown dip Angle

NASA Astrophysics Data System (ADS)

Fukahata, Y.; Wright, T. J.

2006-12-01

We developed a method of geodetic data inversion for slip distribution on a fault with an unknown dip angle. When fault geometry is unknown, the problem of geodetic data inversion is non-linear. A common strategy for obtaining slip distribution is to first determine the fault geometry by minimizing the square misfit under the assumption of a uniform slip on a rectangular fault, and then apply the usual linear inversion technique to estimate a slip distribution on the determined fault. It is not guaranteed, however, that the fault determined under the assumption of a uniform slip gives the best fault geometry for a spatially variable slip distribution. In addition, in obtaining a uniform slip fault model, we have to simultaneously determine the values of the nine mutually dependent parameters, which is a highly non-linear, complicated process. Although the inverse problem is non-linear for cases with unknown fault geometries, the non-linearity of the problems is actually weak, when we can assume the fault surface to be flat. In particular, when a clear fault trace is observed on the EarthOs surface after an earthquake, we can precisely estimate the strike and the location of the fault. In this case only the dip angle has large ambiguity. In geodetic data inversion we usually need to introduce smoothness constraints in order to compromise reciprocal requirements for model resolution and estimation errors in a natural way. Strictly speaking, the inverse problem with smoothness constraints is also non-linear, even if the fault geometry is known. The non-linearity has been dissolved by introducing AkaikeOs Bayesian Information Criterion (ABIC), with which the optimal value of the relative weight of observed data to smoothness constraints is objectively determined. In this study, using ABIC in determining the optimal dip angle, we dissolved the non-linearity of the inverse problem. We applied the method to the InSAR data of the 1995 Dinar, Turkey earthquake and obtained a much shallower dip angle than before.

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

Quadrotor Intercept Trajectory Planning and Simulation

DTIC Science & Technology

2017-06-01

Figure 41. Results are grouped by geometry type and colored based on trajectory planner. Figure 41. Summary of Experimental Data Intercept Time...DISTRIBUTION CODE 13. ABSTRACT (maximum 200 words) Quadrotor drones pose a safety hazard when operated in or near controlled airspace. A hazardous...quadrotor could be intercepted and removed by another quadrotor. In this thesis, we seek to determine if optimal control methods outperform missile

A new method for designing dual foil electron beam forming systems. II. Feasibility of practical implementation of the method

NASA Astrophysics Data System (ADS)

Adrich, Przemysław

2016-05-01

In Part I of this work a new method for designing dual foil electron beam forming systems was introduced. In this method, an optimal configuration of the dual foil system is found by means of a systematic, automatized scan of system performance in function of its parameters. At each point of the scan, Monte Carlo method is used to calculate the off-axis dose profile in water taking into account detailed and complete geometry of the system. The new method, while being computationally intensive, minimizes the involvement of the designer. In this Part II paper, feasibility of practical implementation of the new method is demonstrated. For this, a prototype software tools were developed and applied to solve a real life design problem. It is demonstrated that system optimization can be completed within few hours time using rather moderate computing resources. It is also demonstrated that, perhaps for the first time, the designer can gain deep insight into system behavior, such that the construction can be simultaneously optimized in respect to a number of functional characteristics besides the flatness of the off-axis dose profile. In the presented example, the system is optimized in respect to both, flatness of the off-axis dose profile and the beam transmission. A number of practical issues related to application of the new method as well as its possible extensions are discussed.

Optimization of a large-scale microseismic monitoring network in northern Switzerland

NASA Astrophysics Data System (ADS)

Kraft, Toni; Mignan, Arnaud; Giardini, Domenico

2013-10-01

We have developed a network optimization method for regional-scale microseismic monitoring networks and applied it to optimize the densification of the existing seismic network in northeastern Switzerland. The new network will build the backbone of a 10-yr study on the neotectonic activity of this area that will help to better constrain the seismic hazard imposed on nuclear power plants and waste repository sites. This task defined the requirements regarding location precision (0.5 km in epicentre and 2 km in source depth) and detection capability [magnitude of completeness Mc = 1.0 (ML)]. The goal of the optimization was to find the geometry and size of the network that met these requirements. Existing stations in Switzerland, Germany and Austria were considered in the optimization procedure. We based the optimization on the simulated annealing approach proposed by Hardt & Scherbaum, which aims to minimize the volume of the error ellipsoid of the linearized earthquake location problem (D-criterion). We have extended their algorithm to: calculate traveltimes of seismic body waves using a finite difference ray tracer and the 3-D velocity model of Switzerland, calculate seismic body-wave amplitudes at arbitrary stations assuming the Brune source model and using scaling and attenuation relations recently derived for Switzerland, and estimate the noise level at arbitrary locations within Switzerland using a first-order ambient seismic noise model based on 14 land-use classes defined by the EU-project CORINE and open GIS data. We calculated optimized geometries for networks with 10-35 added stations and tested the stability of the optimization result by repeated runs with changing initial conditions. Further, we estimated the attainable magnitude of completeness (Mc) for the different sized optimal networks using the Bayesian Magnitude of Completeness (BMC) method introduced by Mignan et al. The algorithm developed in this study is also applicable to smaller optimization problems, for example, small local monitoring networks. Possible applications are volcano monitoring, the surveillance of induced seismicity associated with geotechnical operations and many more. Our algorithm is especially useful to optimize networks in populated areas with heterogeneous noise conditions and if complex velocity structures or existing stations have to be considered.

DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues

NASA Astrophysics Data System (ADS)

Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Li, Jing

2018-02-01

The construction of the complete third and the semi-diagonal quartic force fields including the anharmonicity of the ground state (X˜2A1) for yttrium dicarbide (YC2) is carried out employing the vibrational second-order perturbation theory (VPT2) in combination with the density functional theory (DFT). The equilibrium geometries optimization, anharmonic force field and vibrational spectroscopic constants of YC2 are calculated by B3LYP, B3PW91 and B3P86 methods. Aug-cc-pVnZ (n = D, T, Q) and cc-pVnZ-PP (n = D, T, Q) basis sets are chosen for C and Y atoms, respectively. The calculated geometry parameters of YC2 agree well with the corresponding experimental and previous theoretical results. The bonding characters of Ysbnd C2 or Csbnd C are discussed. Based on the optimized equilibrium geometries, the spectroscopic constants and anharmonic force field of YC2 are calculated. Comparing with the spectroscopic constants of YC2 derived from the experiment, the calculated results show that the B3PW91 and B3P86 methods are superior to B3LYP for YC2. The Coriolis coupling constants, cubic and quartic force constants of YC2 are reasonably predicted. Besides, the spectroscopic constants and anharmonic force field of Y13C2 (X˜2A1) and Y13CC (X˜2A‧) are calculated for the first time, which are expected to guide the high resolution experimental work for YC2 and its 13C isotopologues.

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

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

Topology-optimized metasurfaces: impact of initial geometric layout.

PubMed

Yang, Jianji; Fan, Jonathan A

2017-08-15

Topology optimization is a powerful iterative inverse design technique in metasurface engineering and can transform an initial layout into a high-performance device. With this method, devices are optimized within a local design phase space, making the identification of suitable initial geometries essential. In this Letter, we examine the impact of initial geometric layout on the performance of large-angle (75 deg) topology-optimized metagrating deflectors. We find that when conventional metasurface designs based on dielectric nanoposts are used as initial layouts for topology optimization, the final devices have efficiencies around 65%. In contrast, when random initial layouts are used, the final devices have ultra-high efficiencies that can reach 94%. Our numerical experiments suggest that device topologies based on conventional metasurface designs may not be suitable to produce ultra-high-efficiency, large-angle metasurfaces. Rather, initial geometric layouts with non-trivial topologies and shapes are required.

Designing new guides and instruments using McStas

NASA Astrophysics Data System (ADS)

Farhi, E.; Hansen, T.; Wildes, A.; Ghosh, R.; Lefmann, K.

With the increasing complexity of modern neutron-scattering instruments, the need for powerful tools to optimize their geometry and physical performances (flux, resolution, divergence, etc.) has become essential. As the usual analytical methods reach their limit of validity in the description of fine effects, the use of Monte Carlo simulations, which can handle these latter, has become widespread. The McStas program was developed at Riso National Laboratory in order to provide neutron scattering instrument scientists with an efficient and flexible tool for building Monte Carlo simulations of guides, neutron optics and instruments [1]. To date, the McStas package has been extensively used at the Institut Laue-Langevin, Grenoble, France, for various studies including cold and thermal guides with ballistic geometry, diffractometers, triple-axis, backscattering and time-of-flight spectrometers [2]. In this paper, we present some simulation results concerning different guide geometries that may be used in the future at the Institut Laue-Langevin. Gain factors ranging from two to five may be obtained for the integrated intensities, depending on the exact geometry, the guide coatings and the source.

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

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.

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).

Fast multipurpose Monte Carlo simulation for proton therapy using multi- and many-core CPU architectures

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

Souris, Kevin, E-mail: kevin.souris@uclouvain.be; Lee, John Aldo; Sterpin, Edmond

2016-04-15

Purpose: Accuracy in proton therapy treatment planning can be improved using Monte Carlo (MC) simulations. However the long computation time of such methods hinders their use in clinical routine. This work aims to develop a fast multipurpose Monte Carlo simulation tool for proton therapy using massively parallel central processing unit (CPU) architectures. Methods: A new Monte Carlo, called MCsquare (many-core Monte Carlo), has been designed and optimized for the last generation of Intel Xeon processors and Intel Xeon Phi coprocessors. These massively parallel architectures offer the flexibility and the computational power suitable to MC methods. The class-II condensed history algorithmmore » of MCsquare provides a fast and yet accurate method of simulating heavy charged particles such as protons, deuterons, and alphas inside voxelized geometries. Hard ionizations, with energy losses above a user-specified threshold, are simulated individually while soft events are regrouped in a multiple scattering theory. Elastic and inelastic nuclear interactions are sampled from ICRU 63 differential cross sections, thereby allowing for the computation of prompt gamma emission profiles. MCsquare has been benchmarked with the GATE/GEANT4 Monte Carlo application for homogeneous and heterogeneous geometries. Results: Comparisons with GATE/GEANT4 for various geometries show deviations within 2%–1 mm. In spite of the limited memory bandwidth of the coprocessor simulation time is below 25 s for 10{sup 7} primary 200 MeV protons in average soft tissues using all Xeon Phi and CPU resources embedded in a single desktop unit. Conclusions: MCsquare exploits the flexibility of CPU architectures to provide a multipurpose MC simulation tool. Optimized code enables the use of accurate MC calculation within a reasonable computation time, adequate for clinical practice. MCsquare also simulates prompt gamma emission and can thus be used also for in vivo range verification.« less

Patient-specific models of cardiac biomechanics

NASA Astrophysics Data System (ADS)

Krishnamurthy, Adarsh; Villongco, Christopher T.; Chuang, Joyce; Frank, Lawrence R.; Nigam, Vishal; Belezzuoli, Ernest; Stark, Paul; Krummen, David E.; Narayan, Sanjiv; Omens, Jeffrey H.; McCulloch, Andrew D.; Kerckhoffs, Roy C. P.

2013-07-01

Patient-specific models of cardiac function have the potential to improve diagnosis and management of heart disease by integrating medical images with heterogeneous clinical measurements subject to constraints imposed by physical first principles and prior experimental knowledge. We describe new methods for creating three-dimensional patient-specific models of ventricular biomechanics in the failing heart. Three-dimensional bi-ventricular geometry is segmented from cardiac CT images at end-diastole from patients with heart failure. Human myofiber and sheet architecture is modeled using eigenvectors computed from diffusion tensor MR images from an isolated, fixed human organ-donor heart and transformed to the patient-specific geometric model using large deformation diffeomorphic mapping. Semi-automated methods were developed for optimizing the passive material properties while simultaneously computing the unloaded reference geometry of the ventricles for stress analysis. Material properties of active cardiac muscle contraction were optimized to match ventricular pressures measured by cardiac catheterization, and parameters of a lumped-parameter closed-loop model of the circulation were estimated with a circulatory adaptation algorithm making use of information derived from echocardiography. These components were then integrated to create a multi-scale model of the patient-specific heart. These methods were tested in five heart failure patients from the San Diego Veteran's Affairs Medical Center who gave informed consent. The simulation results showed good agreement with measured echocardiographic and global functional parameters such as ejection fraction and peak cavity pressures.

Monte Carlo simulation of random, porous (foam) structures for neutron detection

NASA Astrophysics Data System (ADS)

Reichenberger, Michael A.; Fronk, Ryan G.; Shultis, J. Kenneth; Roberts, Jeremy A.; Edwards, Nathaniel S.; Stevenson, Sarah R.; Tiner, Christopher N.; McGregor, Douglas S.

2017-01-01

Porous media incorporating highly neutron-sensitive materials are of interest for use in the development of neutron detectors. Previous studies have shown experimentally the feasibility of 6LiF-saturated, multi-layered detectors; however, the random geometry of porous materials has limited the effectiveness of simulation efforts. The results of scatterless neutron transport and subsequent charged reaction product ion energy deposition are reported here using a novel Monte Carlo method and compared to results obtained by MCNP6. This new Dynamic Path Generation (DPG) Monte Carlo method was developed in order to overcome the complexities of modeling a random porous geometry in MCNP6. The DPG method is then applied to determine the optimal coating thickness for 10B4C-coated reticulated vitreous-carbon (RVC) foams. The optimal coating thickness for 4.1275 cm-thick 10B4C-coated reticulated vitreous carbon foams with porosities of 5, 10, 20, 30, 45, and 80 pores per inch (PPI) were determined for ionizing gas pressures of 1.0 and 2.8 atm. A simulated, maximum, intrinsic thermal-neutron detection efficiency of 62.8±0.25% was predicted for an 80 PPI RVC foam with a 0.2 μm thick coating of 10B4C, for a lower level discriminator setting of 75 keV and an argon pressure of 2.8 atm.

Detailed study of the water trimer potential energy surface

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

Fowler, J.E.; Schaefer, H.F. III

The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located, including one minimum and two transition states. All geometries were optimized at levels up to the double-[Zeta] plus polarization plus diffuse (DZP + diff) single and double excitation coupled cluster (CCSD) level of theory. CCSD single energy points were obtained for the minimum, two transition states, and the water monomer using the triple-[Zeta] plus double polarization plus diffuse (TZ2P + diff) basis at the geometries predicted by the DZP + diff CCSD method. Reported aremore » the following: geometrical parameters, total and relative energies, harmonic vibrational frequencies and infrared intensities for the minimum, and zero point vibrational energies for the minimum, two transition states, and three separated water molecules. 27 refs., 5 figs., 10 tabs.« less

Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol

NASA Astrophysics Data System (ADS)

Cuenú, Fernando; Londoño-Salazar, Jennifer; Torres, John Eduard; Abonia, Rodrigo; D'Vries, Richard F.

2018-01-01

4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl)imino)methyl)phenol (4-OHFPz) was synthesized and characterized by FT-IR, MS, NMR, and single-crystal X-ray diffraction. Optimization of molecular geometry, vibrational frequencies, and chemical shifts were calculated by using the methods of density functional theory (DFT) with B3LYP and B3PW91 as functionals and Hartree-Fock with 6-311G++(d,p) as basis set using the GAUSSIAN 09 program package. With the VEDA 4 software, the vibrational frequencies were assigned in terms of the potential energy distribution (PED). The equilibrium geometries calculated by all methods were compared with X-ray diffraction results, indicating that the theoretical results matches well with the experimental ones. The data obtained from the vibrational analysis and the calculated NMR are consistent with the experimental spectra.

Ultrastable gold substrates: Properties of a support for high-resolution electron cryomicroscopy of biological specimens

PubMed Central

Russo, Christopher J.; Passmore, Lori A.

2016-01-01

Electron cryomicroscopy (cryo-EM) allows structure determination of a wide range of biological molecules and specimens. All-gold supports improve cryo-EM images by reducing radiation-induced motion and image blurring. Here we compare the mechanical and electrical properties of all-gold supports to amorphous carbon foils. Gold supports are more conductive, and have suspended foils that are not compressed by differential contraction when cooled to liquid nitrogen temperatures. These measurements show how the choice of support material and geometry can reduce specimen movement by more than an order of magnitude during low-dose imaging. We provide methods for fabrication of all-gold supports and preparation of vitrified specimens. We also analyse illumination geometry for optimal collection of high resolution, low-dose data. Together, the support structures and methods herein can improve the resolution and quality of images from any electron cryomicroscope. PMID:26592474

Didactical Design Enrichment of Angle in Geometry

NASA Astrophysics Data System (ADS)

Setiadi, D. R.; Suryadi, D.; Mulyana, E.

2017-09-01

The underlying problem of this research is the lack of student’s competencies in understanding the concept of angle in geometry as the results of the teaching and learning pattern that only to receive the topic rather than to construct the topic and has not paid attention to the learning trajectory. The purpose of this research is to develop the didactical design of angle in space learning activity. The used research method is a method of qualitative research in the form of a didactical design research through three phases of analysis i.e. didactical situation analysis, metapedadidactical analysis, and retrospective analysis, which conducted in students from 10th grade at one of private schools in Bandung. Based on the results of research and discussion, the didactical design that has been made, is capable to change student’s learning habit and quite capable to develop student’s competencies although not optimal.

Finite-difference method Stokes solver (FDMSS) for 3D pore geometries: Software development, validation and case studies

NASA Astrophysics Data System (ADS)

Gerke, Kirill M.; Vasilyev, Roman V.; Khirevich, Siarhei; Collins, Daniel; Karsanina, Marina V.; Sizonenko, Timofey O.; Korost, Dmitry V.; Lamontagne, Sébastien; Mallants, Dirk

2018-05-01

Permeability is one of the fundamental properties of porous media and is required for large-scale Darcian fluid flow and mass transport models. Whilst permeability can be measured directly at a range of scales, there are increasing opportunities to evaluate permeability from pore-scale fluid flow simulations. We introduce the free software Finite-Difference Method Stokes Solver (FDMSS) that solves Stokes equation using a finite-difference method (FDM) directly on voxelized 3D pore geometries (i.e. without meshing). Based on explicit convergence studies, validation on sphere packings with analytically known permeabilities, and comparison against lattice-Boltzmann and other published FDM studies, we conclude that FDMSS provides a computationally efficient and accurate basis for single-phase pore-scale flow simulations. By implementing an efficient parallelization and code optimization scheme, permeability inferences can now be made from 3D images of up to 109 voxels using modern desktop computers. Case studies demonstrate the broad applicability of the FDMSS software for both natural and artificial porous media.

Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method

NASA Astrophysics Data System (ADS)

dos Santos, Alexandre P.; Girotto, Matheus; Levin, Yan

2016-04-01

We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by the 3d periodic images of the walls is constant inside the simulation cell, with the field produced by the transverse images of the charged plates canceling out. The non-neutral confined electrolyte in an external potential can be simulated using 3d Ewald summation with a suitable renormalization of the electrostatic energy, to remove a divergence, and a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting a particle-particle particle-mesh approach.

A novel series of thiosemicarbazone drugs: From synthesis to structure

NASA Astrophysics Data System (ADS)

Ebrahimi, Hossein Pasha; Hadi, Jabbar S.; Alsalim, Tahseen A.; Ghali, Thaer S.; Bolandnazar, Zeinab

2015-02-01

A new series of thiosemicarbazones (TSCs) and their 1,3,4-thiadiazolines (TDZs) containing acetamide group have been synthesized from thiosemicarbazide compounds by the reaction of TSCs with cyclic ketones as well as aromatic aldehydes. The structures of newly synthesized 1,3,4-thiadiazole derivatives obtained by heterocyclization of the TSCs with acetic anhydride were experimentally characterized by spectral methods using IR, 1H NMR, 13C NMR and mass spectroscopic methods. Furthermore, the structural, thermodynamic, and electronic properties of the studied compounds were also studied theoretically by performing Density Functional Theory (DFT) to access reliable results to the experimental values. The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and Mulliken atomic charges of the studied compounds have been calculated at the B3LYP method and standard 6-31+G(d,p) basis set starting from optimized geometry. The theoretical 13C chemical shift results were also calculated using the gauge independent atomic orbital (GIAO) approach and their respective linear correlations were obtained.

Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence

NASA Astrophysics Data System (ADS)

Lutz, Jesse J.; Duan, Xiaofeng F.; Burggraf, Larry W.

2018-03-01

Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the relative quality of various EOMCC and TD-DFT methods for (i) energy-ordering potential ground states differing incrementally in charge and multiplicity, (ii) accurately reproducing experimentally measured photoluminescence peaks, and (iii) energy-ordering defects of different types occurring within a given polytype. The extensibility of this approach to transition-metal defects is also tested by applying it to silicon-substituted chromium defects in SiC and comparing with measurements. It is demonstrated that, when used in conjunction with SIMOMM-optimized geometries, EOMCC-based methods can provide a reliable prediction of the ground-state charge and multiplicity, while also giving a quantitative description of the photoluminescence spectra, accurate to within 0.1 eV of measurement for all cases considered.

Rocket Based Combined Cycle Exchange Inlet Performance Estimation at Supersonic Speeds

NASA Astrophysics Data System (ADS)

Murzionak, Aliaksandr

A method to estimate the performance of an exchange inlet for a Rocket Based Combined Cycle engine is developed. This method is to be used for exchange inlet geometry optimization and as such should be able to predict properties that can be used in the design process within a reasonable amount of time to allow multiple configurations to be evaluated. The method is based on a curve fit of the shocks developed around the major components of the inlet using solutions for shocks around sharp cones and 2D estimations of the shocks around wedges with blunt leading edges. The total pressure drop across the estimated shocks as well as the mass flow rate through the exchange inlet are calculated. The estimations for a selected range of free-stream Mach numbers between 1.1 and 7 are compared against numerical finite volume method simulations which were performed using available commercial software (Ansys-CFX). The total pressure difference between the two methods is within 10% for the tested Mach numbers of 5 and below, while for the Mach 7 test case the difference is 30%. The mass flow rate on average differs by less than 5% for all tested cases with the maximum difference not exceeding 10%. The estimation method takes less than 3 seconds on 3.0 GHz single core processor to complete the calculations for a single flight condition as oppose to over 5 days on 8 cores at 2.4 GHz system while using 3D finite volume method simulation with 1.5 million elements mesh. This makes the estimation method suitable for the use with exchange inlet geometry optimization algorithm.

Mechanical metamaterials at the theoretical limit of isotropic elastic stiffness

NASA Astrophysics Data System (ADS)

Berger, J. B.; Wadley, H. N. G.; McMeeking, R. M.

2017-02-01

A wide variety of high-performance applications require materials for which shape control is maintained under substantial stress, and that have minimal density. Bio-inspired hexagonal and square honeycomb structures and lattice materials based on repeating unit cells composed of webs or trusses, when made from materials of high elastic stiffness and low density, represent some of the lightest, stiffest and strongest materials available today. Recent advances in 3D printing and automated assembly have enabled such complicated material geometries to be fabricated at low (and declining) cost. These mechanical metamaterials have properties that are a function of their mesoscale geometry as well as their constituents, leading to combinations of properties that are unobtainable in solid materials; however, a material geometry that achieves the theoretical upper bounds for isotropic elasticity and strain energy storage (the Hashin-Shtrikman upper bounds) has yet to be identified. Here we evaluate the manner in which strain energy distributes under load in a representative selection of material geometries, to identify the morphological features associated with high elastic performance. Using finite-element models, supported by analytical methods, and a heuristic optimization scheme, we identify a material geometry that achieves the Hashin-Shtrikman upper bounds on isotropic elastic stiffness. Previous work has focused on truss networks and anisotropic honeycombs, neither of which can achieve this theoretical limit. We find that stiff but well distributed networks of plates are required to transfer loads efficiently between neighbouring members. The resulting low-density mechanical metamaterials have many advantageous properties: their mesoscale geometry can facilitate large crushing strains with high energy absorption, optical bandgaps and mechanically tunable acoustic bandgaps, high thermal insulation, buoyancy, and fluid storage and transport. Our relatively simple design can be manufactured using origami-like sheet folding and bonding methods.

Mechanical metamaterials at the theoretical limit of isotropic elastic stiffness.

PubMed

Berger, J B; Wadley, H N G; McMeeking, R M

2017-03-23

A wide variety of high-performance applications require materials for which shape control is maintained under substantial stress, and that have minimal density. Bio-inspired hexagonal and square honeycomb structures and lattice materials based on repeating unit cells composed of webs or trusses, when made from materials of high elastic stiffness and low density, represent some of the lightest, stiffest and strongest materials available today. Recent advances in 3D printing and automated assembly have enabled such complicated material geometries to be fabricated at low (and declining) cost. These mechanical metamaterials have properties that are a function of their mesoscale geometry as well as their constituents, leading to combinations of properties that are unobtainable in solid materials; however, a material geometry that achieves the theoretical upper bounds for isotropic elasticity and strain energy storage (the Hashin-Shtrikman upper bounds) has yet to be identified. Here we evaluate the manner in which strain energy distributes under load in a representative selection of material geometries, to identify the morphological features associated with high elastic performance. Using finite-element models, supported by analytical methods, and a heuristic optimization scheme, we identify a material geometry that achieves the Hashin-Shtrikman upper bounds on isotropic elastic stiffness. Previous work has focused on truss networks and anisotropic honeycombs, neither of which can achieve this theoretical limit. We find that stiff but well distributed networks of plates are required to transfer loads efficiently between neighbouring members. The resulting low-density mechanical metamaterials have many advantageous properties: their mesoscale geometry can facilitate large crushing strains with high energy absorption, optical bandgaps and mechanically tunable acoustic bandgaps, high thermal insulation, buoyancy, and fluid storage and transport. Our relatively simple design can be manufactured using origami-like sheet folding and bonding methods.

FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

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

Nature-inspired optimization of quasicrystalline arrays and all-dielectric optical filters and metamaterials

NASA Astrophysics Data System (ADS)

Namin, Frank Farhad A.

Quasicrystalline solids were first observed in nature in 1980s. Their lattice geometry is devoid of translational symmetry; however it possesses long-range order as well as certain orders of rotational symmetry forbidden by translational symmetry. Mathematically, such lattices are related to aperiodic tilings. Since their discovery there has been great interest in utilizing aperiodic geometries for a wide variety of electromagnetic (EM) and optical applications. The first thrust of this dissertation addresses applications of quasicrystalline geometries for wideband antenna arrays and plasmonic nano-spherical arrays. The first application considered is the design of suitable antenna arrays for micro-UAV (unmanned aerial vehicle) swarms based on perturbation of certain types of aperiodic tilings. Due to safety reasons and to avoid possible collision between micro-UAVs it is desirable to keep the minimum separation distance between the elements several wavelengths. As a result typical periodic planar arrays are not suitable, since for periodic arrays increasing the minimum element spacing beyond one wavelength will lead to the appearance of grating lobes in the radiation pattern. It will be shown that using this method antenna arrays with very wide bandwidths and low sidelobe levels can be designed. It will also be shown that in conjunction with a phase compensation method these arrays show a large degree of versatility to positional noise. Next aperiodic aggregates of gold nano-spheres are studied. Since traditional unit cell approaches cannot be used for aperiodic geometries, we start be developing new analytical tools for aperiodic arrays. A modified version of generalized Mie theory (GMT) is developed which defines scattering coefficients for aperiodic spherical arrays. Next two specific properties of quasicrystalline gold nano-spherical arrays are considered. The optical response of these arrays can be explained in terms of the grating response of the array (photonic resonance) and the plasmonic response of the spheres (plasmonic resonance). In particular the couplings between the photonic and plasmonic modes are studied. In periodic arrays this coupling leads to the formation of a so called photonic-plasmonic hybrid mode. The formation of hybrid modes is studied in quasicrystalline arrays. Quasicrystalline structures in essence possess several periodicities which in some cases can lead to the formation of multiple hybrid modes with wider bandwidths. It is also demonstrated that the performance of these arrays can be further enhanced by employing a perturbation method. The second property considered is local field enhancements in quasicrystalline arrays of gold nanospheres. It will be shown that despite a considerably smaller filling factor quasicrystalline arrays generate larger local field enhancements which can be even further enhanced by optimally placing perturbing spheres within the prototiles that comprise the aperiodic arrays. The second thrust of research in this dissertation focuses on designing all-dielectric filters and metamaterial coatings for the optical range. In higher frequencies metals tend to have a high loss and thus they are not suitable for many applications. Hence dielectrics are used for applications in optical frequencies. In particular we focus on designing two types of structures. First a near-perfect optical mirror is designed. The design is based on optimizing a subwavelength periodic dielectric grating to obtain appropriate effective parameters that will satisfy the desired perfect mirror condition. Second, a broadband anti-reflective all-dielectric grating with wide field of view is designed. The second design is based on a new computationally efficient genetic algorithm (GA) optimization method which shapes the sidewalls of the grating based on optimizing the roots of polynomial functions.

Computational Methods for Aerodynamic Design (Inverse) and Optimization

DTIC Science & Technology

1990-01-01

rroducing lift. The upper surface is cylindrical in undisturbed flow or produces addi- tional lift by utllIzlnf, an also known Prandll-Meyer expansion...rotationally symmetric and the core jet is simulated by a cylindrical body. The total number of grid points is around 56000. Although characteristic...to determine if the design option could reproduce this geometry starting from an ogive- cylindrical body, figures 6 and 10. The two configurations

Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide

NASA Astrophysics Data System (ADS)

Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

2015-04-01

In this work, the molecular conformation, vibrational and electronic analysis of isonicotinic acid N-oxide (iso-NANO) were presented in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The geometry optimization and energies associated possible two conformers (Rot-I and Rot-II) were computed. The vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The obtained structures were analyzed with the Atoms in Molecules (AIMs) methodology. The computational results diagnose the most stable conformer of iso-NANO as the Rot-I form. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (OPDOS) diagrams analysis for the most stable conformer (Rot-I) were calculated using the same method. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. As a result, the optimized geometry and calculated spectroscopic data show a good agreement with the experimental results.

Prediction and Optimization of Phase Transformation Region After Spot Continual Induction Hardening Process Using Response Surface Method

NASA Astrophysics Data System (ADS)

Qin, Xunpeng; Gao, Kai; Zhu, Zhenhua; Chen, Xuliang; Wang, Zhou

2017-09-01

The spot continual induction hardening (SCIH) process, which is a modified induction hardening, can be assembled to a five-axis cooperating computer numerical control machine tool to strengthen more than one small area or relatively large area on complicated component surface. In this study, a response surface method was presented to optimize phase transformation region after the SCIH process. The effects of five process parameters including feed velocity, input power, gap, curvature and flow rate on temperature, microstructure, microhardness and phase transformation geometry were investigated. Central composition design, a second-order response surface design, was employed to systematically estimate the empirical models of temperature and phase transformation geometry. The analysis results indicated that feed velocity has a dominant effect on the uniformity of microstructure and microhardness, domain size, oxidized track width, phase transformation width and height in the SCIH process while curvature has the largest effect on center temperature in the design space. The optimum operating conditions with 0.817, 0.845 and 0.773 of desirability values are expected to be able to minimize ratio (tempering region) and maximize phase transformation width for concave, flat and convex surface workpieces, respectively. The verification result indicated that the process parameters obtained by the model were reliable.

Design and Optimization of Composite Automotive Hatchback Using Integrated Material-Structure-Process-Performance Method

NASA Astrophysics Data System (ADS)

Yang, Xudong; Sun, Lingyu; Zhang, Cheng; Li, Lijun; Dai, Zongmiao; Xiong, Zhenkai

2018-03-01

The application of polymer composites as a substitution of metal is an effective approach to reduce vehicle weight. However, the final performance of composite structures is determined not only by the material types, structural designs and manufacturing process, but also by their mutual restrict. Hence, an integrated "material-structure-process-performance" method is proposed for the conceptual and detail design of composite components. The material selection is based on the principle of composite mechanics such as rule of mixture for laminate. The design of component geometry, dimension and stacking sequence is determined by parametric modeling and size optimization. The selection of process parameters are based on multi-physical field simulation. The stiffness and modal constraint conditions were obtained from the numerical analysis of metal benchmark under typical load conditions. The optimal design was found by multi-discipline optimization. Finally, the proposed method was validated by an application case of automotive hatchback using carbon fiber reinforced polymer. Compared with the metal benchmark, the weight of composite one reduces 38.8%, simultaneously, its torsion and bending stiffness increases 3.75% and 33.23%, respectively, and the first frequency also increases 44.78%.

Numerical optimization of conical flow waveriders including detailed viscous effects

NASA Technical Reports Server (NTRS)

Bowcutt, Kevin G.; Anderson, John D., Jr.; Capriotti, Diego

1987-01-01

A family of optimized hypersonic waveriders is generated and studied wherein detailed viscous effects are included within the optimization process itself. This is in contrast to previous optimized waverider work, wherein purely inviscid flow is used to obtain the waverider shapes. For the present waveriders, the undersurface is a streamsurface of an inviscid conical flowfield, the upper surface is a streamsurface of the inviscid flow over a tapered cylinder (calculated by the axisymmetric method of characteristics), and the viscous effects are treated by integral solutions of the boundary layer equations. Transition from laminar to turbulent flow is included within the viscous calculations. The optimization is carried out using a nonlinear simplex method. The resulting family of viscous hypersonic waveriders yields predicted high values of lift/drag, high enough to break the L/D barrier based on experience with other hypersonic configurations. Moreover, the numerical optimization process for the viscous waveriders results in distinctly different shapes compared to previous work with inviscid-designed waveriders. Also, the fine details of the viscous solution, such as how the shear stress is distributed over the surface, and the location of transition, are crucial to the details of the resulting waverider geometry. Finally, the moment coefficient variations and heat transfer distributions associated with the viscous optimized waveriders are studied.

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

Ewald method for polytropic potentials in arbitrary dimensionality

NASA Astrophysics Data System (ADS)

Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.

2012-02-01

The Ewald summation technique is generalized to power-law 1/| r | k potentials in three-, two- and one-dimensional geometries with explicit formulae for all the components of the sums. The cases of short-range, long-range and 'marginal' interactions are treated separately. The jellium model, as a particular case of a charge-neutral system, is discussed and the explicit forms of the Ewald sums for such a system are presented. A generalized form of the Ewald sums for a non-cubic (non-square) simulation cell for three- (two-) dimensional geometry is obtained and its possible field of application is discussed. A procedure for the optimization of the involved parameters in actual simulations is developed and an example of its application is presented.

Design of Microporosity in Membrane Distillation

NASA Astrophysics Data System (ADS)

Zhao, Tom; Patankar, Neelesh

2017-11-01

Membrane Distillation (MD) is a desalination method where only vapor can pass through pores in a hydrophobic membrane. Unlike reverse osmosis, MD is insensitive to feed salinity (osmotic pressure) and demonstrates near 100% salt rejection in processing wastewater with a high concentration of nonvolatile impurities. To maximize vapor flux and maintain salt rejection, we demonstrate using molecular dynamics the critical pore radius below which the liquid feed will not intrude or nucleate inside the pores for cylindrical, re-entrant and conical pore geometries. We note that re-entrant structures not only can process low surface-tension wastewater due to its inherent oleophobicity, but can also be optimized to achieve maximum vapor transport compared to all other pore geometries as a function of the material hydrophobicity.

Charge transfer interactions and nonlinear optical properties of push pull chromophore benzaldehyde phenylhydrazone: A vibrational approach

NASA Astrophysics Data System (ADS)

Ravikumar, C.; Joe, I. Hubert; Jayakumar, V. S.

2008-07-01

FT Raman and IR spectra of the crystallized nonlinear optic (NLO) molecule, benzaldehyde phenylhydrazone (BPH) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies of BPH have been investigated with the help of B3LYP density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). From the optimized geometry, the decrease in C-N bond length indicates the electron delocalization over the region of the molecule. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through ≻Cdbnd N-N≺ skeleton.

FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal

NASA Astrophysics Data System (ADS)

Tanak, Hasan; Marchewka, Mariusz K.

2013-02-01

The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular geometry and vibrational frequency values of melaminium nitrate in the electronic ground state were calculated using the density functional method (B3LYP) with the 6-31++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. The NBO analysis reveals that the N-H···O and N-H···N intermolecular interactions significantly influence crystal packing in this molecule.

Nitsche Extended Finite Element Methods for Earthquake Simulation

NASA Astrophysics Data System (ADS)

Coon, Ethan T.

Modeling earthquakes and geologically short-time-scale events on fault networks is a difficult problem with important implications for human safety and design. These problems demonstrate a. rich physical behavior, in which distributed loading localizes both spatially and temporally into earthquakes on fault systems. This localization is governed by two aspects: friction and fault geometry. Computationally, these problems provide a stern challenge for modelers --- static and dynamic equations must be solved on domains with discontinuities on complex fault systems, and frictional boundary conditions must be applied on these discontinuities. The most difficult aspect of modeling physics on complicated domains is the mesh. Most numerical methods involve meshing the geometry; nodes are placed on the discontinuities, and edges are chosen to coincide with faults. The resulting mesh is highly unstructured, making the derivation of finite difference discretizations difficult. Therefore, most models use the finite element method. Standard finite element methods place requirements on the mesh for the sake of stability, accuracy, and efficiency. The formation of a mesh which both conforms to fault geometry and satisfies these requirements is an open problem, especially for three dimensional, physically realistic fault. geometries. In addition, if the fault system evolves over the course of a dynamic simulation (i.e. in the case of growing cracks or breaking new faults), the geometry must he re-meshed at each time step. This can be expensive computationally. The fault-conforming approach is undesirable when complicated meshes are required, and impossible to implement when the geometry is evolving. Therefore, meshless and hybrid finite element methods that handle discontinuities without placing them on element boundaries are a desirable and natural way to discretize these problems. Several such methods are being actively developed for use in engineering mechanics involving crack propagation and material failure. While some theory and application of these methods exist, implementations for the simulation of networks of many cracks have not yet been considered. For my thesis, I implement and extend one such method, the eXtended Finite Element Method (XFEM), for use in static and dynamic models of fault networks. Once this machinery is developed, it is applied to open questions regarding the behavior of networks of faults, including questions of distributed deformation in fault systems and ensembles of magnitude, location, and frequency in repeat ruptures. The theory of XFEM is augmented to allow for solution of problems with alternating regimes of static solves for elastic stress conditions and short, dynamic earthquakes on networks of faults. This is accomplished using Nitsche's approach for implementing boundary conditions. Finally, an optimization problem is developed to determine tractions along the fault, enabling the calculation of frictional constraints and the rupture front. This method is verified via a series of static, quasistatic, and dynamic problems. Armed with this technique, we look at several problems regarding geometry within the earthquake cycle in which geometry is crucial. We first look at quasistatic simulations on a community fault model of Southern California, and model slip distribution across that system. We find the distribution of deformation across faults compares reasonably well with slip rates across the region, as constrained by geologic data. We find geometry can provide constraints for friction, and consider the minimization of shear strain across the zone as a function of friction and plate loading direction, and infer bounds on fault strength in the region. Then we consider the repeated rupture problem, modeling the full earthquake cycle over the course of many events on several fault geometries. In this work, we look at distributions of events, studying the effect of geometry on statistical metrics of event ensembles. Finally, this thesis is a proof of concept for the XFEM on earthquake cycle models on fault systems. We identify strengths and weaknesses of the method, and identify places for future improvement. We discuss the feasibility of the method's use in three dimensions, and find the method to be a strong candidate for future crustal deformation simulations.

The Individual Virtual Eye: a Computer Model for Advanced Intraocular Lens Calculation

PubMed Central

Einighammer, Jens; Oltrup, Theo; Bende, Thomas; Jean, Benedikt

2010-01-01

Purpose To describe the individual virtual eye, a computer model of a human eye with respect to its optical properties. It is based on measurements of an individual person and one of its major application is calculating intraocular lenses (IOLs) for cataract surgery. Methods The model is constructed from an eye's geometry, including axial length and topographic measurements of the anterior corneal surface. All optical components of a pseudophakic eye are modeled with computer scientific methods. A spline-based interpolation method efficiently includes data from corneal topographic measurements. The geometrical optical properties, such as the wavefront aberration, are simulated with real ray-tracing using Snell's law. Optical components can be calculated using computer scientific optimization procedures. The geometry of customized aspheric IOLs was calculated for 32 eyes and the resulting wavefront aberration was investigated. Results The more complex the calculated IOL is, the lower the residual wavefront error is. Spherical IOLs are only able to correct for the defocus, while toric IOLs also eliminate astigmatism. Spherical aberration is additionally reduced by aspheric and toric aspheric IOLs. The efficient implementation of time-critical numerical ray-tracing and optimization procedures allows for short calculation times, which may lead to a practicable method integrated in some device. Conclusions The individual virtual eye allows for simulations and calculations regarding geometrical optics for individual persons. This leads to clinical applications like IOL calculation, with the potential to overcome the limitations of those current calculation methods that are based on paraxial optics, exemplary shown by calculating customized aspheric IOLs.

Quantifying dynamic mechanical properties of human placenta tissue using optimization techniques with specimen-specific finite-element models.

PubMed

Hu, Jingwen; Klinich, Kathleen D; Miller, Carl S; Nazmi, Giseli; Pearlman, Mark D; Schneider, Lawrence W; Rupp, Jonathan D

2009-11-13

Motor-vehicle crashes are the leading cause of fetal deaths resulting from maternal trauma in the United States, and placental abruption is the most common cause of these deaths. To minimize this injury, new assessment tools, such as crash-test dummies and computational models of pregnant women, are needed to evaluate vehicle restraint systems with respect to reducing the risk of placental abruption. Developing these models requires accurate material properties for tissues in the pregnant abdomen under dynamic loading conditions that can occur in crashes. A method has been developed for determining dynamic material properties of human soft tissues that combines results from uniaxial tensile tests, specimen-specific finite-element models based on laser scans that accurately capture non-uniform tissue-specimen geometry, and optimization techniques. The current study applies this method to characterizing material properties of placental tissue. For 21 placenta specimens tested at a strain rate of 12/s, the mean failure strain is 0.472+/-0.097 and the mean failure stress is 34.80+/-12.62 kPa. A first-order Ogden material model with ground-state shear modulus (mu) of 23.97+/-5.52 kPa and exponent (alpha(1)) of 3.66+/-1.90 best fits the test results. The new method provides a nearly 40% error reduction (p<0.001) compared to traditional curve-fitting methods by considering detailed specimen geometry, loading conditions, and dynamic effects from high-speed loading. The proposed method can be applied to determine mechanical properties of other soft biological tissues.

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.

New method to design stellarator coils without the winding surface

NASA Astrophysics Data System (ADS)

Zhu, Caoxiang; Hudson, Stuart R.; Song, Yuntao; Wan, Yuanxi

2018-01-01

Finding an easy-to-build coils set has been a critical issue for stellarator design for decades. Conventional approaches assume a toroidal ‘winding’ surface, but a poorly chosen winding surface can unnecessarily constrain the coil optimization algorithm, This article presents a new method to design coils for stellarators. Each discrete coil is represented as an arbitrary, closed, one-dimensional curve embedded in three-dimensional space. A target function to be minimized that includes both physical requirements and engineering constraints is constructed. The derivatives of the target function with respect to the parameters describing the coil geometries and currents are calculated analytically. A numerical code, named flexible optimized coils using space curves (FOCUS), has been developed. Applications to a simple stellarator configuration, W7-X and LHD vacuum fields are presented.

Analysis of Modeling Parameters on Threaded Screws.

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

Vigil, Miquela S.; Brake, Matthew Robert; Vangoethem, Douglas

2015-06-01

Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry cause issues when generating a mesh of the model. This paper will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. Themore » results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.« less

Design of optimal and ideal 2-D concentrators with the collector immersed in a dielectric tube

NASA Astrophysics Data System (ADS)

Minano, J. C.; Ruiz, J. M.; Luque, A.

1983-12-01

A method is presented for designing ideal and optimal 2-D concentrators when the collector is placed inside a dielectric tube, for the particular case of a bifacial solar collector. The prototype 2-D (cylindrical geometry) concentrator is the compound parabolic concentrator or CPC, and from the beginning of development, it was found by Winston (1978) that filling up the concentrator with a transparent dielectric medium results in a big improvement of the optical properties. The method reported here is based on the extreme ray principle of design and avoids the use of differential equations by means of a proper appliction of Fermat's principle. One advantage of these concentrators is that they allow the size to be small compared with classical CPCs.

Simplified Design Method for Tension Fasteners

NASA Astrophysics Data System (ADS)

Olmstead, Jim; Barker, Paul; Vandersluis, Jonathan

2012-07-01

Tension fastened joints design has traditionally been an iterative tradeoff between separation and strength requirements. This paper presents equations for the maximum external load that a fastened joint can support and the optimal preload to achieve this load. The equations, based on linear joint theory, account for separation and strength safety factors and variations in joint geometry, materials, preload, load-plane factor and thermal loading. The strength-normalized versions of the equations are applicable to any fastener and can be plotted to create a "Fastener Design Space", FDS. Any combination of preload and tension that falls within the FDS represents a safe joint design. The equation for the FDS apex represents the optimal preload and load capacity of a set of joints. The method can be used for preliminary design or to evaluate multiple pre-existing joints.

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.

Range optimization for mono- and bi-energetic proton modulated arc therapy with pencil beam scanning

NASA Astrophysics Data System (ADS)

Sanchez-Parcerisa, Daniel; Kirk, Maura; Fager, Marcus; Burgdorf, Brendan; Stowe, Malorie; Solberg, Tim; Carabe, Alejandro

2016-11-01

The development of rotational proton therapy plans based on a pencil-beam-scanning (PBS) system has been limited, among several other factors, by the energy-switching time between layers, a system-dependent parameter that ranges between a fraction of a second and several seconds. We are investigating mono- and bi-energetic rotational proton modulated arc therapy (PMAT) solutions that would not be affected by long energy switching times. In this context, a systematic selection of the optimal proton energy for each arc is vital. We present a treatment planning comparison of four different range selection methods, analyzing the dosimetric outcomes of the resulting treatment plans created with the ranges obtained. Given the patient geometry and arc definition (gantry and couch trajectories, snout elevation) our in-house treatment planning system (TPS) FoCa was used to find the maximum, medial and minimum water-equivalent thicknesses (WETs) of the target viewed from all possible field orientations. Optimal ranges were subsequently determined using four methods: (1) by dividing the max/min WET interval into equal steps, (2) by taking the average target midpoints from each field, (3) by taking the average WET of all voxels from all field orientations, and (4) by minimizing the fraction of the target which cannot be reached from any of the available angles. After the range (for mono-energetic plans) or ranges (for bi-energetic plans) were selected, the commercial clinical TPS in use in our institution (Varian Eclipse™) was used to produce the PMAT plans using multifield optimization. Linear energy transfer (LET) distributions of all plans were also calculated using FoCa and compared among the different methods. Mono- and bi-energetic PMAT plans, composed of a single 180° arc, were created for two patient geometries: a C-shaped target located in the mediastinal area of a thoracic tissue-equivalent phantom and a small brain tumor located directly above the brainstem. All plans were optimized using the same procedure to (1) achieve target coverage, (2) reduce dose to OAR and (3) limit dose hot spots in the target. Final outcomes were compared in terms of the resulting dose and LET distributions. Data shows little significant differences among the four studied methods, with superior results obtained with mono-energetic plans. A streamlined systematic method has been implemented in an in-house TPS to find the optimal range to maximize target coverage with rotational mono- or bi-energetic PBS rotational plans by minimizing the fraction of the target that cannot be reached by any direction.

Undefined freeform surfaces having deterministic structure: issues of their characterization for functionality and manufacture

NASA Astrophysics Data System (ADS)

Whitehouse, David J.

2016-09-01

There is an increasing use of surfaces which have structure, an increase in the use of freeform surfaces, and most importantly an increase in the number of surfaces having both characteristics. These can be called multi-function surfaces, where more than one function is helped by the geometrical features: the structure can help one, the freeform another. Alternatively, they can be complementary to optimize a single function, but in all cases both geometries are involved. This paper examines some of the problems posed by having such disparate geometries on one surface; in particular, the methods of characterization needed to help understand the functionality and also to some extent their manufacture. This involves investigating ways of expressing how local and global geometric features of undefined freeform surfaces might influence function and how surface structure on top of or in series with the freeform affects the nature of the characterization. Some methods have been found of identifying possible strategies for tackling the characterization problem, based in part on the principles of least action and on the way that nature has solved the marriage of flexible freeform geometry and structure on surfaces.

Structure and Optical Bandgap Relationship of π-Conjugated Systems

PubMed Central

Botelho, André Leitão; Shin, Yongwoo; Liu, Jiakai; Lin, Xi

2014-01-01

In bulk heterojunction photovoltaic systems both the open-circuit voltage as well as the short-circuit current, and hence the power conversion efficiency, are dependent on the optical bandgap of the electron-donor material. While first-principles methods are computationally intensive, simpler model Hamiltonian approaches typically suffer from one or more flaws: inability to optimize the geometries for their own input; absence of general, transferable parameters; and poor performance for non-planar systems. We introduce a set of new and revised parameters for the adapted Su-Schrieffer-Heeger (aSSH) Hamiltonian, which is capable of optimizing geometries, along with rules for applying them to any -conjugated system containing C, N, O, or S, including non-planar systems. The predicted optical bandgaps show excellent agreement to UV-vis spectroscopy data points from literature, with a coefficient of determination , a mean error of −0.05 eV, and a mean absolute deviation of 0.16 eV. We use the model to gain insights from PEDOT, fused thiophene polymers, poly-isothianaphthene, copolymers, and pentacene as sources of design rules in the search for low bandgap materials. Using the model as an in-silico design tool, a copolymer of benzodithiophenes along with a small-molecule derivative of pentacene are proposed as optimal donor materials for organic photovoltaics. PMID:24497944

Expanding the Design Space: Forging the Transition from 3D Printing to Additive Manufacturing

NASA Astrophysics Data System (ADS)

Amend, Matthew

The synergy of Additive Manufacturing and Computational Geometry has the potential to radically expand the "design space" of solutions available to designers. Additive Manufacturing (AM) is capable of fabricating objects that are highly complex both in geometry and material properties. However, the introduction of any new technology can have a disruptive effect on established design practices and organizations. Before "Design for Additive Manufacturing" (DFAM) is a commonplace means of producing objects employed in "real world" products, appropriate design knowledge must be sufficiently integrated within industry. First, materials suited to additive manufacturing methods must be developed to satisfy existing industry standards and specifications, or new standards must be developed. Second, a new class of design representation (CAD) tools will need to be developed. Third, designers and design organizations will need to develop strategies for employing such tools. This thesis describes three DFAM exercises intended to demonstrate the potential for innovative design when using advanced additive materials, tools, and printers. These design exercises included 1) a light-weight composite layup mold developed with topology optimization, 2) a low-pressure fluid duct enhanced with an external lattice structure, and 3) an airline seat tray designed using a non-uniform lattice structure optimized with topology optimization.

PENGEOM-A general-purpose geometry package for Monte Carlo simulation of radiation transport in material systems defined by quadric surfaces

NASA Astrophysics Data System (ADS)

Almansa, Julio; Salvat-Pujol, Francesc; Díaz-Londoño, Gloria; Carnicer, Artur; Lallena, Antonio M.; Salvat, Francesc

2016-02-01

The Fortran subroutine package PENGEOM provides a complete set of tools to handle quadric geometries in Monte Carlo simulations of radiation transport. The material structure where radiation propagates is assumed to consist of homogeneous bodies limited by quadric surfaces. The PENGEOM subroutines (a subset of the PENELOPE code) track particles through the material structure, independently of the details of the physics models adopted to describe the interactions. Although these subroutines are designed for detailed simulations of photon and electron transport, where all individual interactions are simulated sequentially, they can also be used in mixed (class II) schemes for simulating the transport of high-energy charged particles, where the effect of soft interactions is described by the random-hinge method. The definition of the geometry and the details of the tracking algorithm are tailored to optimize simulation speed. The use of fuzzy quadric surfaces minimizes the impact of round-off errors. The provided software includes a Java graphical user interface for editing and debugging the geometry definition file and for visualizing the material structure. Images of the structure are generated by using the tracking subroutines and, hence, they describe the geometry actually passed to the simulation code.

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.

Trajectory Tracking of a Planer Parallel Manipulator by Using Computed Force Control Method

NASA Astrophysics Data System (ADS)

Bayram, Atilla

2017-03-01

Despite small workspace, parallel manipulators have some advantages over their serial counterparts in terms of higher speed, acceleration, rigidity, accuracy, manufacturing cost and payload. Accordingly, this type of manipulators can be used in many applications such as in high-speed machine tools, tuning machine for feeding, sensitive cutting, assembly and packaging. This paper presents a special type of planar parallel manipulator with three degrees of freedom. It is constructed as a variable geometry truss generally known planar Stewart platform. The reachable and orientation workspaces are obtained for this manipulator. The inverse kinematic analysis is solved for the trajectory tracking according to the redundancy and joint limit avoidance. Then, the dynamics model of the manipulator is established by using Virtual Work method. The simulations are performed to follow the given planar trajectories by using the dynamic equations of the variable geometry truss manipulator and computed force control method. In computed force control method, the feedback gain matrices for PD control are tuned with fixed matrices by trail end error and variable ones by means of optimization with genetic algorithm.

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

Boutilier, Justin J., E-mail: j.boutilier@mail.utoronto.ca; Lee, Taewoo; Craig, Tim

Purpose: To develop and evaluate the clinical applicability of advanced machine learning models that simultaneously predict multiple optimization objective function weights from patient geometry for intensity-modulated radiation therapy of prostate cancer. Methods: A previously developed inverse optimization method was applied retrospectively to determine optimal objective function weights for 315 treated patients. The authors used an overlap volume ratio (OV) of bladder and rectum for different PTV expansions and overlap volume histogram slopes (OVSR and OVSB for the rectum and bladder, respectively) as explanatory variables that quantify patient geometry. Using the optimal weights as ground truth, the authors trained and appliedmore » three prediction models: logistic regression (LR), multinomial logistic regression (MLR), and weighted K-nearest neighbor (KNN). The population average of the optimal objective function weights was also calculated. Results: The OV at 0.4 cm and OVSR at 0.1 cm features were found to be the most predictive of the weights. The authors observed comparable performance (i.e., no statistically significant difference) between LR, MLR, and KNN methodologies, with LR appearing to perform the best. All three machine learning models outperformed the population average by a statistically significant amount over a range of clinical metrics including bladder/rectum V53Gy, bladder/rectum V70Gy, and dose to the bladder, rectum, CTV, and PTV. When comparing the weights directly, the LR model predicted bladder and rectum weights that had, on average, a 73% and 74% relative improvement over the population average weights, respectively. The treatment plans resulting from the LR weights had, on average, a rectum V70Gy that was 35% closer to the clinical plan and a bladder V70Gy that was 29% closer, compared to the population average weights. Similar results were observed for all other clinical metrics. Conclusions: The authors demonstrated that the KNN and MLR weight prediction methodologies perform comparably to the LR model and can produce clinical quality treatment plans by simultaneously predicting multiple weights that capture trade-offs associated with sparing multiple OARs.« less

Innovative and Advanced Coupled Neutron Transport and Thermal Hydraulic Method (Tool) for the Design, Analysis and Optimization of VHTR/NGNP Prismatic Reactors

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

Rahnema, Farzad; Garimeela, Srinivas; Ougouag, Abderrafi

2013-11-29

This project will develop a 3D, advanced coarse mesh transport method (COMET-Hex) for steady- state and transient analyses in advanced very high-temperature reactors (VHTRs). The project will lead to a coupled neutronics and thermal hydraulic (T/H) core simulation tool with fuel depletion capability. The computational tool will be developed in hexagonal geometry, based solely on transport theory without (spatial) homogenization in complicated 3D geometries. In addition to the hexagonal geometry extension, collaborators will concurrently develop three additional capabilities to increase the code’s versatility as an advanced and robust core simulator for VHTRs. First, the project team will develop and implementmore » a depletion method within the core simulator. Second, the team will develop an elementary (proof-of-concept) 1D time-dependent transport method for efficient transient analyses. The third capability will be a thermal hydraulic method coupled to the neutronics transport module for VHTRs. Current advancements in reactor core design are pushing VHTRs toward greater core and fuel heterogeneity to pursue higher burn-ups, efficiently transmute used fuel, maximize energy production, and improve plant economics and safety. As a result, an accurate and efficient neutron transport, with capabilities to treat heterogeneous burnable poison effects, is highly desirable for predicting VHTR neutronics performance. This research project’s primary objective is to advance the state of the art for reactor analysis.« less

Optimum stacking sequence design of laminated composite circular plates with curvilinear fibres by a layer-wise optimization method

NASA Astrophysics Data System (ADS)

Guenanou, A.; Houmat, A.

2018-05-01

The optimum stacking sequence design for the maximum fundamental frequency of symmetrically laminated composite circular plates with curvilinear fibres is investigated for the first time using a layer-wise optimization method. The design variables are two fibre orientation angles per layer. The fibre paths are constructed using the method of shifted paths. The first-order shear deformation plate theory and a curved square p-element are used to calculate the objective function. The blending function method is used to model accurately the geometry of the circular plate. The equations of motion are derived using Lagrange's method. The numerical results are validated by means of a convergence test and comparison with published values for symmetrically laminated composite circular plates with rectilinear fibres. The material parameters, boundary conditions, number of layers and thickness are shown to influence the optimum solutions to different extents. The results should serve as a benchmark for optimum stacking sequences of symmetrically laminated composite circular plates with curvilinear fibres.

A study of methods to predict and measure the transmission of sound through the walls of light aircraft

NASA Technical Reports Server (NTRS)

Bernhard, R. J.; Bolton, J. S.; Gardner, B.; Mickol, J.; Mollo, C.; Bruer, C.

1986-01-01

Progress was made in the following areas: development of a numerical/empirical noise source identification procedure using bondary element techniques; identification of structure-borne noise paths using structural intensity and finite element methods; development of a design optimization numerical procedure to be used to study active noise control in three-dimensional geometries; measurement of dynamic properties of acoustical foams and incorporation of these properties in models governing three-dimensional wave propagation in foams; and structure-borne sound path identification by use of the Wigner distribution.

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2014-03-01

We developed a dual basis approach within the fragment molecular orbital formalism enabling efficient and accurate use of large basis sets. The method was tested on water clusters and polypeptides and applied to perform geometry optimization of chignolin (PDB: 1UAO) in solution at the level of DFT/6-31++G∗∗, obtaining a structure in agreement with experiment (RMSD of 0.4526 Å). The polarization in polypeptides is discussed with a comparison of the α-helix and β-strand.

Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)

NASA Astrophysics Data System (ADS)

Deerfield, David, II; Davis, Charles H.; Wymore, Troy; Stafford, Darrel W.; Pedersen, Lee G.

Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantum mechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantum mechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR.

Theoretical and experimental NMR study of protopine hydrochloride isomers.

PubMed

Tousek, Jaromír; Malináková, Katerina; Dostál, Jirí; Marek, Radek

2005-07-01

The 1H and 13C NMR chemical shifts of cis- and trans-protopinium salts were measured and calculated. The calculations of the chemical shifts consisted of conformational analysis, geometry optimization (RHF/6-31G** method) and shielding constants calculations (B3LYP/6-31G** method). Based on the results of the quantum chemical calculations, two sets of experimental chemical shifts were assigned to the particular isomers. According to the experimental results, the trans-isomer is more stable and its population is approximately 68%. Copyright 2005 John Wiley & Sons, Ltd

"METHOD": A tool for mechanical, electrical, thermal, and optical characterization of single lens module design

NASA Astrophysics Data System (ADS)

Besson, Pierre; Dominguez, Cesar; Voarino, Philippe; Garcia-Linares, Pablo; Weick, Clement; Lemiti, Mustapha; Baudrit, Mathieu

2015-09-01

The optical characterization and electrical performance evaluation are essential in the design and optimization of a concentrator photovoltaic system. The geometry, materials, and size of concentrator optics are diverse and different environmental conditions impact their performance. CEA has developed a new concentrator photovoltaic system characterization bench, METHOD, which enables multi-physics optimization studies. The lens and cell temperatures are controlled independently with the METHOD to study their isolated effects on the electrical and optical performance of the system. These influences can be studied in terms of their effect on optical efficiency, focal distance, spectral sensitivity, electrical efficiency, or cell current matching. Furthermore, the irradiance map of a concentrator optic can be mapped to study its variations versus the focal length or the lens temperature. The present work shows this application to analyze the performance of a Fresnel lens linking temperature to optical and electrical performance.

Tailored parameter optimization methods for ordinary differential equation models with steady-state constraints.

PubMed

Fiedler, Anna; Raeth, Sebastian; Theis, Fabian J; Hausser, Angelika; Hasenauer, Jan

2016-08-22

Ordinary differential equation (ODE) models are widely used to describe (bio-)chemical and biological processes. To enhance the predictive power of these models, their unknown parameters are estimated from experimental data. These experimental data are mostly collected in perturbation experiments, in which the processes are pushed out of steady state by applying a stimulus. The information that the initial condition is a steady state of the unperturbed process provides valuable information, as it restricts the dynamics of the process and thereby the parameters. However, implementing steady-state constraints in the optimization often results in convergence problems. In this manuscript, we propose two new methods for solving optimization problems with steady-state constraints. The first method exploits ideas from optimization algorithms on manifolds and introduces a retraction operator, essentially reducing the dimension of the optimization problem. The second method is based on the continuous analogue of the optimization problem. This continuous analogue is an ODE whose equilibrium points are the optima of the constrained optimization problem. This equivalence enables the use of adaptive numerical methods for solving optimization problems with steady-state constraints. Both methods are tailored to the problem structure and exploit the local geometry of the steady-state manifold and its stability properties. A parameterization of the steady-state manifold is not required. The efficiency and reliability of the proposed methods is evaluated using one toy example and two applications. The first application example uses published data while the second uses a novel dataset for Raf/MEK/ERK signaling. The proposed methods demonstrated better convergence properties than state-of-the-art methods employed in systems and computational biology. Furthermore, the average computation time per converged start is significantly lower. In addition to the theoretical results, the analysis of the dataset for Raf/MEK/ERK signaling provides novel biological insights regarding the existence of feedback regulation. Many optimization problems considered in systems and computational biology are subject to steady-state constraints. While most optimization methods have convergence problems if these steady-state constraints are highly nonlinear, the methods presented recover the convergence properties of optimizers which can exploit an analytical expression for the parameter-dependent steady state. This renders them an excellent alternative to methods which are currently employed in systems and computational biology.

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.

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.

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

Decoupled CFD-based optimization of efficiency and cavitation performance of a double-suction pump

NASA Astrophysics Data System (ADS)

Škerlavaj, A.; Morgut, M.; Jošt, D.; Nobile, E.

2017-04-01

In this study the impeller geometry of a double-suction pump ensuring the best performances in terms of hydraulic efficiency and reluctance of cavitation is determined using an optimization strategy, which was driven by means of the modeFRONTIER optimization platform. The different impeller shapes (designs) are modified according to the optimization parameters and tested with a computational fluid dynamics (CFD) software, namely ANSYS CFX. The simulations are performed using a decoupled approach, where only the impeller domain region is numerically investigated for computational convenience. The flow losses in the volute are estimated on the base of the velocity distribution at the impeller outlet. The best designs are then validated considering the computationally more expensive full geometry CFD model. The overall results show that the proposed approach is suitable for quick impeller shape optimization.

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.

Artificial Neural Networks as an Architectural Design Tool-Generating New Detail Forms Based On the Roman Corinthian Order Capital

NASA Astrophysics Data System (ADS)

Radziszewski, Kacper

2017-10-01

The following paper presents the results of the research in the field of the machine learning, investigating the scope of application of the artificial neural networks algorithms as a tool in architectural design. The computational experiment was held using the backward propagation of errors method of training the artificial neural network, which was trained based on the geometry of the details of the Roman Corinthian order capital. During the experiment, as an input training data set, five local geometry parameters combined has given the best results: Theta, Pi, Rho in spherical coordinate system based on the capital volume centroid, followed by Z value of the Cartesian coordinate system and a distance from vertical planes created based on the capital symmetry. Additionally during the experiment, artificial neural network hidden layers optimal count and structure was found, giving results of the error below 0.2% for the mentioned before input parameters. Once successfully trained artificial network, was able to mimic the details composition on any other geometry type given. Despite of calculating the transformed geometry locally and separately for each of the thousands of surface points, system could create visually attractive and diverse, complex patterns. Designed tool, based on the supervised learning method of machine learning, gives possibility of generating new architectural forms- free of the designer’s imagination bounds. Implementing the infinitely broad computational methods of machine learning, or Artificial Intelligence in general, not only could accelerate and simplify the design process, but give an opportunity to explore never seen before, unpredictable forms or everyday architectural practice solutions.

Thickness distribution of a cooling pyroclastic flow deposit on Augustine Volcano, Alaska: Optimization using InSAR, FEMs, and an adaptive mesh algorithm

USGS Publications Warehouse

Masterlark, Timothy; Lu, Zhong; Rykhus, Russell P.

2006-01-01

Interferometric synthetic aperture radar (InSAR) imagery documents the consistent subsidence, during the interval 1992–1999, of a pyroclastic flow deposit (PFD) emplaced during the 1986 eruption of Augustine Volcano, Alaska. We construct finite element models (FEMs) that simulate thermoelastic contraction of the PFD to account for the observed subsidence. Three-dimensional problem domains of the FEMs include a thermoelastic PFD embedded in an elastic substrate. The thickness of the PFD is initially determined from the difference between post- and pre-eruption digital elevation models (DEMs). The initial excess temperature of the PFD at the time of deposition, 640 °C, is estimated from FEM predictions and an InSAR image via standard least-squares inverse methods. Although the FEM predicts the major features of the observed transient deformation, systematic prediction errors (RMSE = 2.2 cm) are most likely associated with errors in the a priori PFD thickness distribution estimated from the DEM differences. We combine an InSAR image, FEMs, and an adaptive mesh algorithm to iteratively optimize the geometry of the PFD with respect to a minimized misfit between the predicted thermoelastic deformation and observed deformation. Prediction errors from an FEM, which includes an optimized PFD geometry and the initial excess PFD temperature estimated from the least-squares analysis, are sub-millimeter (RMSE = 0.3 mm). The average thickness (9.3 m), maximum thickness (126 m), and volume (2.1 × 107m3) of the PFD, estimated using the adaptive mesh algorithm, are about twice as large as the respective estimations for the a priori PFD geometry. Sensitivity analyses suggest unrealistic PFD thickness distributions are required for initial excess PFD temperatures outside of the range 500–800 °C.

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.

X-ray phase contrast tomography from whole organ down to single cells

NASA Astrophysics Data System (ADS)

Krenkel, Martin; Töpperwien, Mareike; Bartels, Matthias; Lingor, Paul; Schild, Detlev; Salditt, Tim

2014-09-01

We use propagation based hard x-ray phase contrast tomography to explore the three dimensional structure of neuronal tissues from the organ down to sub-cellular level, based on combinations of synchrotron radiation and laboratory sources. To this end a laboratory based microfocus tomography setup has been built in which the geometry was optimized for phase contrast imaging and tomography. By utilizing phase retrieval algorithms, quantitative reconstructions can be obtained that enable automatic renderings without edge artifacts. A high brightness liquid metal microfocus x-ray source in combination with a high resolution detector yielding a resolution down to 1.5 μm. To extend the method to nanoscale resolution we use a divergent x-ray waveguide beam geometry at the synchrotron. Thus, the magnification can be easily tuned by placing the sample at different defocus distances. Due to the small Fresnel numbers in this geometry the measured images are of holographic nature which poses a challenge in phase retrieval.

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.

On the use of a (252Cf-3He) assembly for landmine detection by the neutron back-scattering method.

PubMed

Elsheikh, N; Viesti, G; ElAgib, I; Habbani, F

2012-04-01

Experiments were carried out to optimize the performance of the neutron back-scattering (NBS) technique in landmine detection using an assembly consisting of three different layers placed above a (252)Cf neuron source, producing about 10(4)s(-1), in conjunction with a (3)He detector. The assembly was optimized experimentally. The selected assembly configuration was then examined against different (252)Cf stand-off distances and mine burial depths using dummy landmines. Furthermore, Monte Carlo simulations were performed to study the effect of the shield when a (252)Cf source in the range 10(4)-10(7)s(-1) was employed, and to optimize the geometry for future prototypes. Copyright © 2012 Elsevier Ltd. All rights reserved.

Ab initio study of the structural properties of ascorbic acid (vitamin C)

NASA Astrophysics Data System (ADS)

Allen, Reeshemah N.; Shukla, M. K.; Reed, Demarcio; Leszczynski, Jerzy

Geometries of the neutral and ionic tautomeric species of ascorbic acid were optimized at the density functional theory (DFT) level using the B3LYP functional. The radical species were evaluated using the unrestricted B3LYP method. Single-point energy calculations were also performed using the Møller-Plesset (MP2) and unrestricted MP2 (UMP2) methods for the closed-shell and open-shell systems, respectively. The effects of aqueous solution were evaluated using the conducting polarized continuum model (CPCM) and polarized continuum model (PCM). The geometries of most stable radicals in the respective groups were also optimized in the water solution using the CPCM model at the UB3LYP level. All calculation were performed using the 6-311++G(d,p) basis set. The nature of stationary points on the gas phase potential energy surfaces (PESs) was evaluated using vibrational frequency calculations; all geometries characterize local minima. The species obtained by the deprotonation of the O3 site is the most stable monoanion of ascorbic acid. For the radical species, the structure obtained by the dehydrogenation of the O3 site is the most stable monoradical. Among the radical anions, the species obtained by the deprotonation of the O3 site and subsequent dehydrogenation of the O2 site is the most stable in the gas phase and in an aqueous medium. The computed isotropic hyperfine coupling constants of this species were found to be in good agreement with the experimental data. Our investigation also supports the earlier findings that the oxidized species of ascorbic acid in water solution by the OH? radical is radical anion of the AAO?3O-2 form. The spin densities and molecular electrostatic potentials are also discussed.

Design Methods and Optimization for Morphing Aircraft

NASA Technical Reports Server (NTRS)

Crossley, William A.

2005-01-01

This report provides a summary of accomplishments made during this research effort. The major accomplishments are in three areas. The first is the use of a multiobjective optimization strategy to help identify potential morphing features that uses an existing aircraft sizing code to predict the weight, size and performance of several fixed-geometry aircraft that are Pareto-optimal based upon on two competing aircraft performance objectives. The second area has been titled morphing as an independent variable and formulates the sizing of a morphing aircraft as an optimization problem in which the amount of geometric morphing for various aircraft parameters are included as design variables. This second effort consumed most of the overall effort on the project. The third area involved a more detailed sizing study of a commercial transport aircraft that would incorporate a morphing wing to possibly enable transatlantic point-to-point passenger service.

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

Xu, Hongyi; Li, Yang; Zeng, Danielle

Process integration and optimization is the key enabler of the Integrated Computational Materials Engineering (ICME) of carbon fiber composites. In this paper, automated workflows are developed for two types of composites: Sheet Molding Compounds (SMC) short fiber composites, and multi-layer unidirectional (UD) composites. For SMC, the proposed workflow integrates material processing simulation, microstructure representation volume element (RVE) models, material property prediction and structure preformation simulation to enable multiscale, multidisciplinary analysis and design. Processing parameters, microstructure parameters and vehicle subframe geometry parameters are defined as the design variables; the stiffness and weight of the structure are defined as the responses. Formore » multi-layer UD structure, this work focuses on the discussion of different design representation methods and their impacts on the optimization performance. Challenges in ICME process integration and optimization are also summarized and highlighted. Two case studies are conducted to demonstrate the integrated process and its application in optimization.« less

High-performance sailboat hydrofoil optimization using vortex lattice methods, and the effects of free-stream turbulence

NASA Astrophysics Data System (ADS)

Meneghello, Gianluca; Beyhaghi, Pooriya; Bewley, Thomas

2016-11-01

The identification of an optimized hydrofoil shape depends on an accurate characterization of both its geometry and the incoming, turbulent, free-stream flow. We analyze this dependence using the computationally inexpensive vortex lattice model implemented in AVL, coupled with the recently developed global, derivative-free optimization algorithm implemented in Δ - DOGS . Particular attention will be given to the effect of the free-stream turbulence level - as modeled by a change in the viscous drag coefficients - on the optimized values of the parameters describing the three dimensional shape of the foil. Because the simplicity of AVL, when contrasted with more complex and computationally expensive LES or RANS models, may cast doubts on its usefulness, its validity and limitations will be discussed by comparison with water tank measurement, and again taking into account the effect of the uncertainty in the free-stream characterization.

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.

Fictitious Domain Methods for Fracture Models in Elasticity.

NASA Astrophysics Data System (ADS)

Court, S.; Bodart, O.; Cayol, V.; Koko, J.

2014-12-01

As surface displacements depend non linearly on sources location and shape, simplifying assumptions are generally required to reduce computation time when inverting geodetic data. We present a generic Finite Element Method designed for pressurized or sheared cracks inside a linear elastic medium. A fictitious domain method is used to take the crack into account independently of the mesh. Besides the possibility of considering heterogeneous media, the approach permits the evolution of the crack through time or more generally through iterations: The goal is to change the less things we need when the crack geometry is modified; In particular no re-meshing is required (the boundary conditions at the level of the crack are imposed by Lagrange multipliers), leading to a gain of computation time and resources with respect to classic finite element methods. This method is also robust with respect to the geometry, since we expect to observe the same behavior whatever the shape and the position of the crack. We present numerical experiments which highlight the accuracy of our method (using convergence curves), the optimality of errors, and the robustness with respect to the geometry (with computation of errors on some quantities for all kind of geometric configurations). We will also provide 2D benchmark tests. The method is then applied to Piton de la Fournaise volcano, considering a pressurized crack - inside a 3-dimensional domain - and the corresponding computation time and accuracy are compared with results from a mixed Boundary element method. In order to determine the crack geometrical characteristics, and pressure, inversions are performed combining fictitious domain computations with a near neighborhood algorithm. Performances are compared with those obtained combining a mixed boundary element method with the same inversion algorithm.

Optimization of Selective Laser Melting by Evaluation Method of Multiple Quality Characteristics

NASA Astrophysics Data System (ADS)

Khaimovich, A. I.; Stepanenko, I. S.; Smelov, V. G.

2018-01-01

Article describes the adoption of the Taguchi method in selective laser melting process of sector of combustion chamber by numerical and natural experiments for achieving minimum temperature deformation. The aim was to produce a quality part with minimum amount of numeric experiments. For the study, the following optimization parameters (independent factors) were chosen: the laser beam power and velocity; two factors for compensating the effect of the residual thermal stresses: the scale factor of the preliminary correction of the part geometry and the number of additional reinforcing elements. We used an orthogonal plan of 9 experiments with a factor variation at three levels (L9). As quality criterias, the values of distortions for 9 zones of the combustion chamber and the maximum strength of the material of the chamber were chosen. Since the quality parameters are multidirectional, a grey relational analysis was used to solve the optimization problem for multiple quality parameters. As a result, according to the parameters obtained, the combustion chamber segments of the gas turbine engine were manufactured.

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

Isogeometric Analysis of Boundary Integral Equations

DTIC Science & Technology

2015-04-21

methods, IgA relies on Non-Uniform Rational B- splines (NURBS) [43, 46], T- splines [55, 53] or subdivision surfaces [21, 48, 51] rather than piece- wise...structural dynamics [25, 26], plates and shells [15, 16, 27, 28, 37, 22, 23], phase-field models [17, 32, 33], and shape optimization [40, 41, 45, 59...polynomials for approximating the geometry and field variables. Thus, by replacing piecewise polynomials with NURBS or T- splines , one can develop

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.

Computational Issues Associated with Temporally Deforming Geometries Such as Thrust Vectoring Nozzles

NASA Technical Reports Server (NTRS)

Boyalakuntla, Kishore; Soni, Bharat K.; Thornburg, Hugh J.; Yu, Robert

1996-01-01

During the past decade, computational simulation of fluid flow around complex configurations has progressed significantly and many notable successes have been reported, however, unsteady time-dependent solutions are not easily obtainable. The present effort involves unsteady time dependent simulation of temporally deforming geometries. Grid generation for a complex configuration can be a time consuming process and temporally varying geometries necessitate the regeneration of such grids for every time step. Traditional grid generation techniques have been tried and demonstrated to be inadequate to such simulations. Non-Uniform Rational B-splines (NURBS) based techniques provide a compact and accurate representation of the geometry. This definition can be coupled with a distribution mesh for a user defined spacing. The present method greatly reduces cpu requirements for time dependent remeshing, facilitating the simulation of more complex unsteady problems. A thrust vectoring nozzle has been chosen to demonstrate the capability as it is of current interest in the aerospace industry for better maneuverability of fighter aircraft in close combat and in post stall regimes. This current effort is the first step towards multidisciplinary design optimization which involves coupling the aerodynamic heat transfer and structural analysis techniques. Applications include simulation of temporally deforming bodies and aeroelastic problems.

Experimental Aeroheating Study of Mid-L/D Entry Vehicle Geometries: NASA LaRC 20-Inch Mach 6 Air Tunnel Test 6966

NASA Technical Reports Server (NTRS)

Hollis, Brian R.; Hollingsworth, Kevin E.

2014-01-01

Aeroheating data on mid lift-to-drag ratio entry vehicle configurations has been obtained through hypersonic wind tunnel testing. Vehicles of this class have been proposed for high-mass Mars missions, such as sample return and crewed exploration, for which the conventional sphere-cone entry vehicle geometries of previous Mars missions are insufficient. Several configurations were investigated, including elliptically-blunted cylinders with both circular and elliptical cross sections, biconic geometries based on launch vehicle dual-use shrouds, and parametrically-optimized analytic geometries. Testing was conducted at Mach 6 over a range of Reynolds numbers sufficient to generate laminar, transitional, and turbulent flow. Global aeroheating data were obtained using phosphor thermography. Both stream-wise and cross-flow transition occured on different configurations. Comparisons were made with laminar and turbulent computational predictions generated with an algebraic turbulence model. Predictions were generally in good agreement in regions of laminar or fully-turbulent flow; however for transitional cases, the lack of a transition onset prediction capability produced less accurate comparisons. The data obtained in this study are intended to be used for prelimary mission design studies and the development and validation of computational methods.

CFD-based optimization in plastics extrusion

NASA Astrophysics Data System (ADS)

Eusterholz, Sebastian; Elgeti, Stefanie

2018-05-01

This paper presents novel ideas in numerical design of mixing elements in single-screw extruders. The actual design process is reformulated as a shape optimization problem, given some functional, but possibly inefficient initial design. Thereby automatic optimization can be incorporated and the design process is advanced, beyond the simulation-supported, but still experience-based approach. This paper proposes concepts to extend a method which has been developed and validated for die design to the design of mixing-elements. For simplicity, it focuses on single-phase flows only. The developed method conducts forward-simulations to predict the quasi-steady melt behavior in the relevant part of the extruder. The result of each simulation is used in a black-box optimization procedure based on an efficient low-order parameterization of the geometry. To minimize user interaction, an objective function is formulated that quantifies the products' quality based on the forward simulation. This paper covers two aspects: (1) It reviews the set-up of the optimization framework as discussed in [1], and (2) it details the necessary extensions for the optimization of mixing elements in single-screw extruders. It concludes with a presentation of first advances in the unsteady flow simulation of a metering and mixing section with the SSMUM [2] using the Carreau material model.

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

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.

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.

Multi-objective shape optimization of runner blade for Kaplan turbine

NASA Astrophysics Data System (ADS)

Semenova, A.; Chirkov, D.; Lyutov, A.; Chemy, S.; Skorospelov, V.; Pylev, I.

2014-03-01

Automatic runner shape optimization based on extensive CFD analysis proved to be a useful design tool in hydraulic turbomachinery. Previously the authors developed an efficient method for Francis runner optimization. It was successfully applied to the design of several runners with different specific speeds. In present work this method is extended to the task of a Kaplan runner optimization. Despite of relatively simpler blade shape, Kaplan turbines have several features, complicating the optimization problem. First, Kaplan turbines normally operate in a wide range of discharges, thus CFD analysis of each variant of the runner should be carried out for several operation points. Next, due to a high specific speed, draft tube losses have a great impact on the overall turbine efficiency, and thus should be accurately evaluated. Then, the flow in blade tip and hub clearances significantly affects the velocity profile behind the runner and draft tube behavior. All these features are accounted in the present optimization technique. Parameterization of runner blade surface using 24 geometrical parameters is described in details. For each variant of runner geometry steady state three-dimensional turbulent flow computations are carried out in the domain, including wicket gate, runner, draft tube, blade tip and hub clearances. The objectives are maximization of efficiency in best efficiency and high discharge operation points, with simultaneous minimization of cavitation area on the suction side of the blade. Multiobjective genetic algorithm is used for the solution of optimization problem, requiring the analysis of several thousands of runner variants. The method is applied to optimization of runner shape for several Kaplan turbines with different heads.

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.

Implement Method for Automated Testing of Markov Chain Convergence into INVERSE for ORNL12-RS-108J: Advanced Multi-Dimensional Forward and Inverse Modeling

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

Bledsoe, Keith C.

2015-04-01

The DiffeRential Evolution Adaptive Metropolis (DREAM) method is a powerful optimization/uncertainty quantification tool used to solve inverse transport problems in Los Alamos National Laboratory’s INVERSE code system. The DREAM method has been shown to be adept at accurate uncertainty quantification, but it can be very computationally demanding. Previously, the DREAM method in INVERSE performed a user-defined number of particle transport calculations. This placed a burden on the user to guess the number of calculations that would be required to accurately solve any given problem. This report discusses a new approach that has been implemented into INVERSE, the Gelman-Rubin convergence metric.more » This metric automatically detects when an appropriate number of transport calculations have been completed and the uncertainty in the inverse problem has been accurately calculated. In a test problem with a spherical geometry, this method was found to decrease the number of transport calculations (and thus time required) to solve a problem by an average of over 90%. In a cylindrical test geometry, a 75% decrease was obtained.« less

Optimization study on the magnetic field of superconducting Halbach Array magnet

NASA Astrophysics Data System (ADS)

Shen, Boyang; Geng, Jianzhao; Li, Chao; Zhang, Xiuchang; Fu, Lin; Zhang, Heng; Ma, Jun; Coombs, T. A.

2017-07-01

This paper presents the optimization on the strength and homogeneity of magnetic field from superconducting Halbach Array magnet. Conventional Halbach Array uses a special arrangement of permanent magnets which can generate homogeneous magnetic field. Superconducting Halbach Array utilizes High Temperature Superconductor (HTS) to construct an electromagnet to work below its critical temperature, which performs equivalently to the permanent magnet based Halbach Array. The simulations of superconducting Halbach Array were carried out using H-formulation based on B-dependent critical current density and bulk approximation, with the FEM platform COMSOL Multiphysics. The optimization focused on the coils' location, as well as the geometry and numbers of coils on the premise of maintaining the total amount of superconductor. Results show Halbach Array configuration based superconducting magnet is able to generate the magnetic field with intensity over 1 Tesla and improved homogeneity using proper optimization methods. Mathematical relation of these optimization parameters with the intensity and homogeneity of magnetic field was developed.

Process Integration and Optimization of ICME Carbon Fiber Composites for Vehicle Lightweighting: A Preliminary Development

DOE PAGES

Xu, Hongyi; Li, Yang; Zeng, Danielle

2017-01-02

Process integration and optimization is the key enabler of the Integrated Computational Materials Engineering (ICME) of carbon fiber composites. In this paper, automated workflows are developed for two types of composites: Sheet Molding Compounds (SMC) short fiber composites, and multi-layer unidirectional (UD) composites. For SMC, the proposed workflow integrates material processing simulation, microstructure representation volume element (RVE) models, material property prediction and structure preformation simulation to enable multiscale, multidisciplinary analysis and design. Processing parameters, microstructure parameters and vehicle subframe geometry parameters are defined as the design variables; the stiffness and weight of the structure are defined as the responses. Formore » multi-layer UD structure, this work focuses on the discussion of different design representation methods and their impacts on the optimization performance. Challenges in ICME process integration and optimization are also summarized and highlighted. Two case studies are conducted to demonstrate the integrated process and its application in optimization.« less

New method to design stellarator coils without the winding surface

DOE PAGES

Zhu, Caoxiang; Hudson, Stuart R.; Song, Yuntao; ...

2017-11-06

Finding an easy-to-build coils set has been a critical issue for stellarator design for decades. Conventional approaches assume a toroidal 'winding' surface, but a poorly chosen winding surface can unnecessarily constrain the coil optimization algorithm, This article presents a new method to design coils for stellarators. Each discrete coil is represented as an arbitrary, closed, one-dimensional curve embedded in three-dimensional space. A target function to be minimized that includes both physical requirements and engineering constraints is constructed. The derivatives of the target function with respect to the parameters describing the coil geometries and currents are calculated analytically. A numerical code,more » named flexible optimized coils using space curves (FOCUS), has been developed. Furthermore, applications to a simple stellarator configuration, W7-X and LHD vacuum fields are presented.« less

A Reduced Order Model of Force Displacement Curves for the Failure of Mechanical Bolts in Tension.

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

Moore, Keegan J.; Sandia National Lab.; Brake, Matthew Robert

2015-12-01

Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry causes issues when generating a mesh of the model. This report will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. Themore » results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.« less

New method to design stellarator coils without the winding surface

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

Zhu, Caoxiang; Hudson, Stuart R.; Song, Yuntao

Finding an easy-to-build coils set has been a critical issue for stellarator design for decades. Conventional approaches assume a toroidal 'winding' surface, but a poorly chosen winding surface can unnecessarily constrain the coil optimization algorithm, This article presents a new method to design coils for stellarators. Each discrete coil is represented as an arbitrary, closed, one-dimensional curve embedded in three-dimensional space. A target function to be minimized that includes both physical requirements and engineering constraints is constructed. The derivatives of the target function with respect to the parameters describing the coil geometries and currents are calculated analytically. A numerical code,more » named flexible optimized coils using space curves (FOCUS), has been developed. Furthermore, applications to a simple stellarator configuration, W7-X and LHD vacuum fields are presented.« less

Improved imaging algorithm for bridge crack detection

NASA Astrophysics Data System (ADS)

Lu, Jingxiao; Song, Pingli; Han, Kaihong

2012-04-01

This paper present an improved imaging algorithm for bridge crack detection, through optimizing the eight-direction Sobel edge detection operator, making the positioning of edge points more accurate than without the optimization, and effectively reducing the false edges information, so as to facilitate follow-up treatment. In calculating the crack geometry characteristics, we use the method of extracting skeleton on single crack length. In order to calculate crack area, we construct the template of area by making logical bitwise AND operation of the crack image. After experiment, the results show errors of the crack detection method and actual manual measurement are within an acceptable range, meet the needs of engineering applications. This algorithm is high-speed and effective for automated crack measurement, it can provide more valid data for proper planning and appropriate performance of the maintenance and rehabilitation processes of bridge.

Method to Create Arbitrary Sidewall Geometries in 3-Dimensions Using Liga with a Stochastic Optimization Framework

NASA Technical Reports Server (NTRS)

Eyre, Francis B. (Inventor); Fink, Wolfgang (Inventor)

2011-01-01

Disclosed herein is a method of making a three dimensional mold comprising the steps of providing a mold substrate; exposing the substrate with an electromagnetic radiation source for a period of time sufficient to render the portion of the mold substrate susceptible to a developer to produce a modified mold substrate; and developing the modified mold with one or more developing reagents to remove the portion of the mold substrate rendered susceptible to the developer from the mold substrate, to produce the mold having a desired mold shape, wherein the electromagnetic radiation source has a fixed position, and wherein during the exposing step, the mold substrate is manipulated according to a manipulation algorithm in one or more dimensions relative to the electromagnetic radiation source; and wherein the manipulation algorithm is determined using stochastic optimization computations.

Ab initio atomic recombination reaction energetics on model heat shield surfaces

NASA Technical Reports Server (NTRS)

Senese, Fredrick; Ake, Robert

1992-01-01

Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 waters. The most stable geometries in the first hydration shell involve in-plane waters bridging pairs of nitrate oxygens with two equal and bent hydrogen bonds. A second extremely labile local minimum involves out-of-plane waters with a single hydrogen bond and lies about 2 kcal/mol higher. The potential in the region of the second minimum is extremely flat and qualitatively sensitive to changes in the basis set; it does not correspond to a true equilibrium structure.

Design of a miniature implantable left ventricular assist device using CAD/CAM technology.

PubMed

Okamoto, Eiji; Hashimoto, Takuya; Mitamura, Yoshinori

2003-01-01

In this study, we developed a new miniature motor-driven pulsatile left ventricular assist device (LVAD) for implantation into a Japanese patient of average build by means of computer-aided design and manufacturing (CAD/CAM) technology. A specially designed miniature ball-screw and a high-performance brushless DC motor were used in an artificial heart actuator to allow miniaturization. A blood pump chamber (stroke volume 55 ml) and an inflow and outflow port were designed by computational fluid dynamics (CFD) analysis. The geometry of the blood pump was evaluated using the value of index of pump geometry (IPG) = (Reynolds shear stress) x (occupied volume) as a quantitative index for optimization. The calculated value of IPG varied from 20.6 Nm to 49.1 Nm, depending on small variations in pump geometry. We determined the optimum pump geometry based on the results of quantitative evaluation using IPG and qualitative evaluation using the flow velocity distribution with blood flow tracking. The geometry of the blood pump that gave lower shear stress had more optimum spiral flow around the diaphragm-housing (D-H) junction. The volume and weight of the new LVAD, made of epoxy resin, is 309 ml and 378 g, but further miniaturization will be possible by improving the geometry of both the blood pump and the back casing. Our results show that our new design method for an implantable LVAD using CAD/CAM promises to improve blood compatibility with greater miniaturization.

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.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

PubMed

Thellamurege, Nandun M; Cui, Fengchao; Li, Hui

2013-08-28

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.

Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations.

PubMed

Dudding, Travis; Houk, Kendall N

2004-04-20

The catalytic asymmetric thiazolium- and triazolium-catalyzed benzoin condensations of aldehydes and ketones were studied with computational methods. Transition-state geometries were optimized by using Morokuma's IMOMO [integrated MO (molecular orbital) + MO method] variation of ONIOM (n-layered integrated molecular orbital method) with a combination of B3LYP/6-31G(d) and AM1 levels of theory, and final transition-state energies were computed with single-point B3LYP/6-31G(d) calculations. Correlations between experiment and theory were found, and the origins of stereoselection were identified. Thiazolium catalysts were predicted to be less selective then triazolium catalysts, a trend also found experimentally.

Design optimization of transmitting antennas for weakly coupled magnetic induction communication systems

PubMed Central

2017-01-01

This work focuses on the design of transmitting coils in weakly coupled magnetic induction communication systems. We propose several optimization methods that reduce the active, reactive and apparent power consumption of the coil. These problems are formulated as minimization problems, in which the power consumed by the transmitting coil is minimized, under the constraint of providing a required magnetic field at the receiver location. We develop efficient numeric and analytic methods to solve the resulting problems, which are of high dimension, and in certain cases non-convex. For the objective of minimal reactive power an analytic solution for the optimal current distribution in flat disc transmitting coils is provided. This problem is extended to general three-dimensional coils, for which we develop an expression for the optimal current distribution. Considering the objective of minimal apparent power, a method is developed to reduce the computational complexity of the problem by transforming it to an equivalent problem of lower dimension, allowing a quick and accurate numeric solution. These results are verified experimentally by testing a number of coil geometries. The results obtained allow reduced power consumption and increased performances in magnetic induction communication systems. Specifically, for wideband systems, an optimal design of the transmitter coil reduces the peak instantaneous power provided by the transmitter circuitry, and thus reduces its size, complexity and cost. PMID:28192463

How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?

PubMed

Orenha, Renato Pereira; Santiago, Régis Tadeu; Haiduke, Roberto Luiz Andrade; Galembeck, Sérgio Emanuel

2017-05-05

Two treatments of relativistic effects, namely effective core potentials (ECP) and all-electron scalar relativistic effects (DKH2), are used to obtain geometries and chemical reaction energies for a series of ruthenium complexes in B3LYP/def2-TZVP calculations. Specifically, the reaction energies of reduction (A-F), isomerization (G-I), and Cl - negative trans influence in relation to NH 3 (J-L) are considered. The ECP and DKH2 approaches provided geometric parameters close to experimental data and the same ordering for energy changes of reactions A-L. From geometries optimized with ECP, the electronic energies are also determined by means of the same ECP and basis set combined with the computational methods: MP2, M06, BP86, and its derivatives, so as B2PLYP, LC-wPBE, and CCSD(T) (reference method). For reactions A-I, B2PLYP provides the best agreement with CCSD(T) results. Additionally, B3LYP gave the smallest error for the energies of reactions J-L. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

A study of Laser Shock Peening on Fatigue behavior of IN718Plus Superalloy: Simulations and Experiments

NASA Astrophysics Data System (ADS)

Chaswal, Vibhor

Laser shock peening (LSP) for improving fatigue life of IN718Plus superalloy is investigated. Fatigue geometry and LSP parameters were optimized using finite element method (FEM). Residual stress distributions estimated by FEM were validated using Synchrotron XRD and line focus lab XRD, and correlated with microhardness. An eigenstrain analysis of LSP induced edge deflections (measured with optical interferometry) was also conducted. Transmission electron microscopy (TEM) of single-spot LSP coupons shows sudden increase in dislocation density under LSP treated region. Total life fatigue was conducted at R=0.1 at 298K and 923K, with and without LSP. S-N curve endurance limit increases at both temperatures with FEM optimized LSP samples. Based on TEM of fatigue microstructure and LSP coupons, a mechanistic description of observed fatigue improvement is attempted. Often need arises to weld components, and weld heat-affected-zone reaches near-solvus temperatures. To simulate this treatment, sub-solvus hot-rolled IN718Plus is aged at 923K. We observe precipitation of thin eta-Ni3(Al, Ti) plates after 1000 hours, making the material susceptible to cracks, and lowering fatigue life. Effect of LSP on fatigue crack growth (FCG) is studied following ASTM guidelines on M(T) geometry at R=0.1. Acceleration in FCG rate with LSP is observed for this geometry and LSP condition. Prior FEM optimization was not conducted for FCG tests, and may account for lower FCG resistance after LSP. FCG results were corroborated with COD compliance based analysis. Crack measurements were done using potential drop method, and crack closure was analyzed. Effect of LSP on overload FCG was investigated by single-cycle 100% overload followed by single-spot LSP on the crack-tip plastic zone. Crack retardation occurs after application of overload+LSP. Effective contribution of overload+LSP to crack retardation is estimated. Fractographic analysis of LSP treated fatigue samples suggests sub-surface crack nucleation, and is analyzed based on stress concentration behavior of small cracks.

Mathematical modeling and optimization of flow structure in stage of francis turbine of micro gas turbine power plant

NASA Astrophysics Data System (ADS)

Kartashev, A. L.; Vaulin, S. D.; Kartasheva, M. A.; Martynov, A. A.; Safonov, E. V.

2016-06-01

This article presents information about the main distinguishing features of microturbine power plants. The justification of the use of Francis turbine in microturbine power plants with rated power of 100 kW is given. Initial analytical engineering calculations of the turbine (without using computational fluid dynamics) with appropriate calculation methods are considered. The parametric study of nozzle blade and whole turbine stage using ANSYS CFX is descripted. The calculations determined the optimal geometry on the criterion of maximizing efficiency at total pressure ratio. The calculation results are presented in graphical form, as well as the velocity and pressure fields at the interscapular channels of nozzle unit and the impeller.

Generated spiral bevel gears: Optimal machine-tool settings and tooth contact analysis

NASA Technical Reports Server (NTRS)

Litvin, F. L.; Tsung, W. J.; Coy, J. J.; Heine, C.

1985-01-01

Geometry and kinematic errors were studied for Gleason generated spiral bevel gears. A new method was devised for choosing optimal machine settings. These settings provide zero kinematic errors and an improved bearing contact. The kinematic errors are a major source of noise and vibration in spiral bevel gears. The improved bearing contact gives improved conditions for lubrication. A computer program for tooth contact analysis was developed, and thereby the new generation process was confirmed. The new process is governed by the requirement that during the generation process there is directional constancy of the common normal of the contacting surfaces for generator and generated surfaces of pinion and gear.

Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method

NASA Astrophysics Data System (ADS)

Rong, Yuzhi; Wu, Jinhong; Liu, Xing; Zhao, Bo; Wang, Zhengwu

Isobavachalcone and 4-hydroxyderricin, two major chalcone constituents isolated from the roots of Angelica keiskei KOIDZUMI, exhibit numerous biological activities. Quantum chemical methods have been employed to investigate their structural and spectral properties. The ground state structures were optimized using density functional B3LYP method with 6-311G (d, p) basis set in both gas and solvent phases. Based on the optimized geometries, the harmonic vibrational frequency, the 1H and 13C nuclear magnetic resonance (NMR) chemical shift using the GIAO method were calculated at the same level of theory, with the aim of verifying the experimental values. Results reveal that B3LYP has been a good method to study their vibrational spectroscopic and NMR spectral properties of the two chalcones. The electronic absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method. The solvent polarity effects were considered and calculated using the polarizable continuum model (PCM). Results also show that substitutions of different electron donating groups can alter the absorption properties and shift the spectra to a higher wavelength region.

Design optimization of axial flow hydraulic turbine runner: Part II - multi-objective constrained optimization method

NASA Astrophysics Data System (ADS)

Peng, Guoyi; Cao, Shuliang; Ishizuka, Masaru; Hayama, Shinji

2002-06-01

This paper is concerned with the design optimization of axial flow hydraulic turbine runner blade geometry. In order to obtain a better design plan with good performance, a new comprehensive performance optimization procedure has been presented by combining a multi-variable multi-objective constrained optimization model with a Q3D inverse computation and a performance prediction procedure. With careful analysis of the inverse design of axial hydraulic turbine runner, the total hydraulic loss and the cavitation coefficient are taken as optimization objectives and a comprehensive objective function is defined using the weight factors. Parameters of a newly proposed blade bound circulation distribution function and parameters describing positions of blade leading and training edges in the meridional flow passage are taken as optimization variables.The optimization procedure has been applied to the design optimization of a Kaplan runner with specific speed of 440 kW. Numerical results show that the performance of designed runner is successfully improved through optimization computation. The optimization model is found to be validated and it has the feature of good convergence. With the multi-objective optimization model, it is possible to control the performance of designed runner by adjusting the value of weight factors defining the comprehensive objective function. Copyright

Quantitative Characterization of Cell Behaviors through Cell Cycle Progression via Automated Cell Tracking

PubMed Central

Wang, Yuliang; Jeong, Younkoo; Jhiang, Sissy M.; Yu, Lianbo; Menq, Chia-Hsiang

2014-01-01

Cell behaviors are reflections of intracellular tension dynamics and play important roles in many cellular processes. In this study, temporal variations in cell geometry and cell motion through cell cycle progression were quantitatively characterized via automated cell tracking for MCF-10A non-transformed breast cells, MCF-7 non-invasive breast cancer cells, and MDA-MB-231 highly metastatic breast cancer cells. A new cell segmentation method, which combines the threshold method and our modified edge based active contour method, was applied to optimize cell boundary detection for all cells in the field-of-view. An automated cell-tracking program was implemented to conduct live cell tracking over 40 hours for the three cell lines. The cell boundary and location information was measured and aligned with cell cycle progression with constructed cell lineage trees. Cell behaviors were studied in terms of cell geometry and cell motion. For cell geometry, cell area and cell axis ratio were investigated. For cell motion, instantaneous migration speed, cell motion type, as well as cell motion range were analyzed. We applied a cell-based approach that allows us to examine and compare temporal variations of cell behavior along with cell cycle progression at a single cell level. Cell body geometry along with distribution of peripheral protrusion structures appears to be associated with cell motion features. Migration speed together with motion type and motion ranges are required to distinguish the three cell-lines examined. We found that cells dividing or overlapping vertically are unique features of cell malignancy for both MCF-7 and MDA-MB-231 cells, whereas abrupt changes in cell body geometry and cell motion during mitosis are unique to highly metastatic MDA-MB-231 cells. Taken together, our live cell tracking system serves as an invaluable tool to identify cell behaviors that are unique to malignant and/or highly metastatic breast cancer cells. PMID:24911281

SU-E-I-09: The Impact of X-Ray Scattering On Image Noise for Dedicated Breast CT

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

Yang, K; Gazi, P; Boone, J

2015-06-15

Purpose: To quantify the impact of detected x-ray scatter on image noise in flat panel based dedicated breast CT systems and to determine the optimal scanning geometry given practical trade-offs between radiation dose and scatter reduction. Methods: Four different uniform polyethylene cylinders (104, 131, 156, and 184 mm in diameter) were scanned as the phantoms on a dedicated breast CT scanner developed in our laboratory. Both stationary projection imaging and rotational cone-beam CT imaging was performed. For each acquisition type, three different x-ray beam collimations were used (12, 24, and 109 mm measured at isocenter). The aim was to quantifymore » image noise properties (pixel variance, SNR, and image NPS) under different levels of x-ray scatter, in order to optimize the scanning geometry. For both projection images and reconstructed CT images, individual pixel variance and NPS were determined and compared. Noise measurement from the CT images were also performed with different detector binning modes and reconstruction matrix sizes. Noise propagation was also tracked throughout the intermediate steps of cone-beam CT reconstruction, including the inverse-logarithmic process, Fourier-filtering before backprojection. Results: Image noise was lower in the presence of higher scatter levels. For the 184 mm polyethylene phantom, the image noise (measured in pixel variance) was ∼30% lower with full cone-beam acquisition compared to a narrow (12 mm) fan-beam acquisition. This trend is consistent across all phantom sizes and throughout all steps of CT image reconstruction. Conclusion: From purely a noise perspective, the cone-beam geometry (i.e. the full cone-angle acquisition) produces lower image noise compared to the lower-scatter fan-beam acquisition for breast CT. While these results are relevant in homogeneous phantoms, the full impact of scatter on noise in bCT should involve contrast-to-noise-ratio measurements in heterogeneous phantoms if the goal is to optimize the scanning geometry for dedicated breast CT. This work was supported by a grant from the National Institute for Biomedical Imaging and Bioengineering (R01 EB002138)« less

Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

PubMed

Grante, Ilze; Actins, Andris; Orola, Liana

2014-08-14

An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

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.

Statistical and Variational Methods for Problems in Visual Control

DTIC Science & Technology

2009-03-02

plane curves to round points," /. Differential Geometry 26 (1987), pp. 285-314. 12 [7] S. Haker , G. Sapiro, and A. Tannenbaum, "Knowledge-based...segmentation of SAR data with learned priors," IEEE Trans. Image Processing, vol. 9, pp. 298-302, 2000. [8] S. Haker , L. Zhu, S. Angenent, and A...Tannenbaum, "Optimal mass transport for registration and warping" Int. Journal Computer Vision, vol. 60, pp. 225-240, 2004. [9] S. Haker , G. Sapiro, A

A Method to Formulate the Unit Cell for Density Functional Theory (DFT) Calculations of the Electronic Band Structure of Heterostructures of Two-dimensional Nanosheets

DTIC Science & Technology

2015-04-01

distribution is unlimited. i CONTENTS Page Introduction 1 Two-dimensional Material Geometry and Analogs with Close-packed Systems 1 Matching... System Lattice Vectors: An Optimization Problem 1 Generating the System Unit Cell 3 Transition Metal Dichalcogenides (TMDCS) with Mismatched... system being analyzed. The creation of a unit cell that accurately describes the system remains one of the largest challenges for DFT calculations

Lithological and Surface Geometry Joint Inversions Using Multi-Objective Global Optimization Methods

NASA Astrophysics Data System (ADS)

Lelièvre, Peter; Bijani, Rodrigo; Farquharson, Colin

2016-04-01

Geologists' interpretations about the Earth typically involve distinct rock units with contacts (interfaces) between them. In contrast, standard minimum-structure geophysical inversions are performed on meshes of space-filling cells (typically prisms or tetrahedra) and recover smoothly varying physical property distributions that are inconsistent with typical geological interpretations. There are several approaches through which mesh-based minimum-structure geophysical inversion can help recover models with some of the desired characteristics. However, a more effective strategy may be to consider two fundamentally different types of inversions: lithological and surface geometry inversions. A major advantage of these two inversion approaches is that joint inversion of multiple types of geophysical data is greatly simplified. In a lithological inversion, the subsurface is discretized into a mesh and each cell contains a particular rock type. A lithological model must be translated to a physical property model before geophysical data simulation. Each lithology may map to discrete property values or there may be some a priori probability density function associated with the mapping. Through this mapping, lithological inverse problems limit the parameter domain and consequently reduce the non-uniqueness from that presented by standard mesh-based inversions that allow physical property values on continuous ranges. Furthermore, joint inversion is greatly simplified because no additional mathematical coupling measure is required in the objective function to link multiple physical property models. In a surface geometry inversion, the model comprises wireframe surfaces representing contacts between rock units. This parameterization is then fully consistent with Earth models built by geologists, which in 3D typically comprise wireframe contact surfaces of tessellated triangles. As for the lithological case, the physical properties of the units lying between the contact surfaces are set to a priori values. The inversion is tasked with calculating the geometry of the contact surfaces instead of some piecewise distribution of properties in a mesh. Again, no coupling measure is required and joint inversion is simplified. Both of these inverse problems involve high nonlinearity and discontinuous or non-obtainable derivatives. They can also involve the existence of multiple minima. Hence, one can not apply the standard descent-based local minimization methods used to solve typical minimum-structure inversions. Instead, we are applying Pareto multi-objective global optimization (PMOGO) methods, which generate a suite of solutions that minimize multiple objectives (e.g. data misfits and regularization terms) in a Pareto-optimal sense. Providing a suite of models, as opposed to a single model that minimizes a weighted sum of objectives, allows a more complete assessment of the possibilities and avoids the often difficult choice of how to weight each objective. While there are definite advantages to PMOGO joint inversion approaches, the methods come with significantly increased computational requirements. We are researching various strategies to ameliorate these computational issues including parallelization and problem dimension reduction.

Geometry optimization and excited state properties of the new symmetric (E)-Stilbene derivative for application in thermostable polarizing PVA-films: A combined experimental and DFT approach

NASA Astrophysics Data System (ADS)

Shahab, Siyamak; Almodarresiyeh, Hora Alhosseini; Filippovich, Liudmila; Hajikolaee, Fatemeh Haji; Kumar, Rakesh; Darroudi, Mahdieh; Mashayekhi, Mahsa

2016-09-01

In the present work, quantum-chemical calculations used for the structural analysis of the new symmetric (E)-Stilbene derivative: (Potassium 2,2‧-((ethane-1,2-diylbis(4,1-phenylene))bis(azanediyl))diacetate) (P) (Trans isomer) using DFT/B3LYP/LanL2MB level of theory. The FT-IR and 1H NMR spectra of the compound P are presented. The electronic absorption spectrum of the P in aqueous medium was calculated using TDB3LYP/LanL2MB method. The excitation energies, electronic transitions and oscillator strengths for studied structure have also been calculated. The experimental, calculated UV/Vis and emission spectra of the P are presented and discussed. The geometry optimization of the molecule P in excited state and its electronic spectrum was carried out by the same method. In excited state the molecule P loses its symmetry and becomes unstable form. First time on the basis of polyvinyl alcohol (PVA) and the new designed structure P thermostable polarizing film absorbing at λmax = 410 nm was created. Polarizing Efficiency (PE) of obtained film is 96% at Stretching Degree (Rs) 3.0. In oriented PVA-films is the phenomenon of anisotropy of thermal conductivity (λ||/λ⊥) which is very important for development of thermostable polarizing films.

Multi-objective optimization of composite structures. A review

NASA Astrophysics Data System (ADS)

Teters, G. A.; Kregers, A. F.

1996-05-01

Studies performed on the optimization of composite structures by coworkers of the Institute of Polymers Mechanics of the Latvian Academy of Sciences in recent years are reviewed. The possibility of controlling the geometry and anisotropy of laminar composite structures will make it possible to design articles that best satisfy the requirements established for them. Conflicting requirements such as maximum bearing capacity, minimum weight and/or cost, prescribed thermal conductivity and thermal expansion, etc. usually exist for optimal design. This results in the multi-objective compromise optimization of structures. Numerical methods have been developed for solution of problems of multi-objective optimization of composite structures; parameters of the structure of the reinforcement and the geometry of the design are assigned as controlling parameters. Programs designed to run on personal computers have been compiled for multi-objective optimization of the properties of composite materials, plates, and shells. Solutions are obtained for both linear and nonlinear models. The programs make it possible to establish the Pareto compromise region and special multicriterial solutions. The problem of the multi-objective optimization of the elastic moduli of a spatially reinforced fiberglass with stochastic stiffness parameters has been solved. The region of permissible solutions and the Pareto region have been found for the elastic moduli. The dimensions of the scatter ellipse have been determined for a multidimensional Gaussian probability distribution where correlation between the composite's properties being optimized are accounted for. Two types of problems involving the optimization of a laminar rectangular composite plate are considered: the plate is considered elastic and anisotropic in the first case, and viscoelastic properties are accounted for in the second. The angle of reinforcement and the relative amount of fibers in the longitudinal direction are controlling parameters. The optimized properties are the critical stresses, thermal conductivity, and thermal expansion. The properties of a plate are determined by the properties of the components in the composite, eight of which are stochastic. The region of multi-objective compromise solutions is presented, and the parameters of the scatter ellipses of the properties are given.

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.

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.

Numerical investigation of the effects of channel geometry on platelet activation and blood damage.

PubMed

Wu, Jingshu; Yun, B Min; Fallon, Anna M; Hanson, Stephen R; Aidun, Cyrus K; Yoganathan, Ajit P

2011-02-01

Thromboembolic complications in Bileaflet mechanical heart valves (BMHVs) are believed to be due to the combination of high shear stresses and large recirculation regions. Relating blood damage to design geometry is therefore essential to ultimately optimize the design of BMHVs. The aim of this research is to quantitatively study the effect of 3D channel geometry on shear-induced platelet activation and aggregation, and to choose an appropriate blood damage index (BDI) model for future numerical simulations. The simulations in this study use a recently developed lattice-Boltzmann with external boundary force (LBM-EBF) method [Wu, J., and C. K. Aidun. Int. J. Numer. Method Fluids 62(7):765-783, 2010; Wu, J., and C. K. Aidun. Int. J. Multiphase flow 36:202-209, 2010]. The channel geometries and flow conditions are re-constructed from recent experiments by Fallon [The Development of a Novel in vitro Flow System to Evaluate Platelet Activation and Procoagulant Potential Induced by Bileaflet Mechanical Heart Valve Leakage Jets in School of Chemical and Biomolecular Engineering. Atlanta: Georgia Institute of Technology] and Fallon et al. [Ann. Biomed. Eng. 36(1):1]. The fluid flow is computed on a fixed regular 'lattice' using the LBM, and each platelet is mapped onto a Lagrangian frame moving continuously throughout the fluid domain. The two-way fluid-solid interactions are determined by the EBF method by enforcing a no-slip condition on the platelet surface. The motion and orientation of the platelet are obtained from Newtonian dynamics equations. The numerical results show that sharp corners or sudden shape transitions will increase blood damage. Fallon's experimental results were used as a basis for choosing the appropriate BDI model for use in future computational simulations of flow through BMHVs.

Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole.

PubMed

Düğdü, Esra; Ünver, Yasemin; Ünlüer, Dilek; Tanak, Hasan; Sancak, Kemal; Köysal, Yavuz; Işık, Şamil

2013-05-01

4-(4-Methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole (3) was synthesized from the reaction of ethyl N'-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl)ethanamine (2). The structure of the title compound 3 has been inferred through IR, (1)H/(13)C NMR, mass spectrometry, elemental analyses and combination of X-ray crystallography and theoretical methods. In addition to the molecular geometry from X-ray determination, the molecular geometry and vibrational frequencies of the title compound 3 in the ground state, were calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure and the theoretical vibrational frequencies show good agreement with experimental values. The nonlinear optical properties are also addressed theoretically. The predicted nonlinear optical properties of 3 are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of the title compound were carried out at the B3LYP/6-31G(d) level of theory. Copyright © 2012. Published by Elsevier B.V.

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.

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.

Shape optimization of pulsatile ventricular assist devices using FSI to minimize thrombotic risk

NASA Astrophysics Data System (ADS)

Long, C. C.; Marsden, A. L.; Bazilevs, Y.

2014-10-01

In this paper we perform shape optimization of a pediatric pulsatile ventricular assist device (PVAD). The device simulation is carried out using fluid-structure interaction (FSI) modeling techniques within a computational framework that combines FEM for fluid mechanics and isogeometric analysis for structural mechanics modeling. The PVAD FSI simulations are performed under realistic conditions (i.e., flow speeds, pressure levels, boundary conditions, etc.), and account for the interaction of air, blood, and a thin structural membrane separating the two fluid subdomains. The shape optimization study is designed to reduce thrombotic risk, a major clinical problem in PVADs. Thrombotic risk is quantified in terms of particle residence time in the device blood chamber. Methods to compute particle residence time in the context of moving spatial domains are presented in a companion paper published in the same issue (Comput Mech, doi: 10.1007/s00466-013-0931-y, 2013). The surrogate management framework, a derivative-free pattern search optimization method that relies on surrogates for increased efficiency, is employed in this work. For the optimization study shown here, particle residence time is used to define a suitable cost or objective function, while four adjustable design optimization parameters are used to define the device geometry. The FSI-based optimization framework is implemented in a parallel computing environment, and deployed with minimal user intervention. Using five SEARCH/ POLL steps the optimization scheme identifies a PVAD design with significantly better throughput efficiency than the original device.

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.

Gradient-Based Aerodynamic Shape Optimization Using ADI Method for Large-Scale Problems

NASA Technical Reports Server (NTRS)

Pandya, Mohagna J.; Baysal, Oktay

1997-01-01

A gradient-based shape optimization methodology, that is intended for practical three-dimensional aerodynamic applications, has been developed. It is based on the quasi-analytical sensitivities. The flow analysis is rendered by a fully implicit, finite volume formulation of the Euler equations.The aerodynamic sensitivity equation is solved using the alternating-direction-implicit (ADI) algorithm for memory efficiency. A flexible wing geometry model, that is based on surface parameterization and platform schedules, is utilized. The present methodology and its components have been tested via several comparisons. Initially, the flow analysis for for a wing is compared with those obtained using an unfactored, preconditioned conjugate gradient approach (PCG), and an extensively validated CFD code. Then, the sensitivities computed with the present method have been compared with those obtained using the finite-difference and the PCG approaches. Effects of grid refinement and convergence tolerance on the analysis and shape optimization have been explored. Finally the new procedure has been demonstrated in the design of a cranked arrow wing at Mach 2.4. Despite the expected increase in the computational time, the results indicate that shape optimization, which require large numbers of grid points can be resolved with a gradient-based approach.

Challenges of NDE simulation tool validation, optimization, and utilization for composites

NASA Astrophysics Data System (ADS)

Leckey, Cara A. C.; Seebo, Jeffrey P.; Juarez, Peter

2016-02-01

Rapid, realistic nondestructive evaluation (NDE) simulation tools can aid in inspection optimization and prediction of inspectability for advanced aerospace materials and designs. NDE simulation tools may someday aid in the design and certification of aerospace components; potentially shortening the time from material development to implementation by industry and government. Furthermore, ultrasound modeling and simulation are expected to play a significant future role in validating the capabilities and limitations of guided wave based structural health monitoring (SHM) systems. The current state-of-the-art in ultrasonic NDE/SHM simulation is still far from the goal of rapidly simulating damage detection techniques for large scale, complex geometry composite components/vehicles containing realistic damage types. Ongoing work at NASA Langley Research Center is focused on advanced ultrasonic simulation tool development. This paper discusses challenges of simulation tool validation, optimization, and utilization for composites. Ongoing simulation tool development work is described along with examples of simulation validation and optimization challenges that are more broadly applicable to all NDE simulation tools. The paper will also discuss examples of simulation tool utilization at NASA to develop new damage characterization methods for composites, and associated challenges in experimentally validating those methods.

Optimization of the Conical Angle Design in Conical Implant-Abutment Connections: A Pilot Study Based on the Finite Element Method.

PubMed

Yao, Kuang-Ta; Chen, Chen-Sheng; Cheng, Cheng-Kung; Fang, Hsu-Wei; Huang, Chang-Hung; Kao, Hung-Chan; Hsu, Ming-Lun

2018-02-01

Conical implant-abutment connections are popular for their excellent connection stability, which is attributable to frictional resistance in the connection. However, conical angles, the inherent design parameter of conical connections, exert opposing effects on 2 influencing factors of the connection stability: frictional resistance and abutment rigidity. This pilot study employed an optimization approach through the finite element method to obtain an optimal conical angle for the highest connection stability in an Ankylos-based conical connection system. A nonlinear 3-dimensional finite element parametric model was developed according to the geometry of the Ankylos system (conical half angle = 5.7°) by using the ANSYS 11.0 software. Optimization algorithms were conducted to obtain the optimal conical half angle and achieve the minimal value of maximum von Mises stress in the abutment, which represents the highest connection stability. The optimal conical half angle obtained was 10.1°. Compared with the original design (5.7°), the optimal design demonstrated an increased rigidity of abutment (36.4%) and implant (25.5%), a decreased microgap at the implant-abutment interface (62.3%), a decreased contact pressure (37.9%) with a more uniform stress distribution in the connection, and a decreased stress in the cortical bone (4.5%). In conclusion, the methodology of design optimization to determine the optimal conical angle of the Ankylos-based system is feasible. Because of the heterogeneity of different systems, more studies should be conducted to define the optimal conical angle in various conical connection designs.

Considerations for using data envelopment analysis for the assessment of radiotherapy treatment plan quality.

PubMed

Simpson, John; Raith, Andrea; Rouse, Paul; Ehrgott, Matthias

2017-10-09

Purpose The operations research method of data envelopment analysis (DEA) shows promise for assessing radiotherapy treatment plan quality. The purpose of this paper is to consider the technical requirements for using DEA for plan assessment. Design/methodology/approach In total, 41 prostate treatment plans were retrospectively analysed using the DEA method. The authors investigate the impact of DEA weight restrictions with reference to the ability to differentiate plan performance at a level of clinical significance. Patient geometry influences plan quality and the authors compare differing approaches for managing patient geometry within the DEA method. Findings The input-oriented DEA method is the method of choice when performing plan analysis using the key undesirable plan metrics as the DEA inputs. When considering multiple inputs, it is necessary to constrain the DEA input weights in order to identify potential plan improvements at a level of clinical significance. All tested approaches for the consideration of patient geometry yielded consistent results. Research limitations/implications This work is based on prostate plans and individual recommendations would therefore need to be validated for other treatment sites. Notwithstanding, the method that requires both optimised DEA weights according to clinical significance and appropriate accounting for patient geometric factors is universally applicable. Practical implications DEA can potentially be used during treatment plan development to guide the planning process or alternatively used retrospectively for treatment plan quality audit. Social implications DEA is independent of the planning system platform and therefore has the potential to be used for multi-institutional quality audit. Originality/value To the authors' knowledge, this is the first published examination of the optimal approach in the use of DEA for radiotherapy treatment plan assessment.

Design and optimization of mixed flow pump impeller blades by varying semi-cone angle

NASA Astrophysics Data System (ADS)

Dash, Nehal; Roy, Apurba Kumar; Kumar, Kaushik

2018-03-01

The mixed flow pump is a cross between the axial and radial flow pump. These pumps are used in a large number of applications in modern fields. For the designing of these mixed flow pump impeller blades, a lot number of design parameters are needed to be considered which makes this a tedious task for which fundamentals of turbo-machinery and fluid mechanics are always prerequisites. The semi-cone angle of mixed flow pump impeller blade has a specified range of variations generally between 45o to 60o. From the literature review done related to this topic researchers have considered only a particular semi-cone angle and all the calculations are based on this very same semi-cone angle. By varying this semi-cone angle in the specified range, it can be verified if that affects the designing of the impeller blades for a mixed flow pump. Although a lot of methods are available for designing of mixed flow pump impeller blades like inverse time marching method, the pseudo-stream function method, Fourier expansion singularity method, free vortex method, mean stream line theory method etc. still the optimized design of the mixed flow pump impeller blade has been a cumbersome work. As stated above since all the available research works suggest or propose the blade designs with constant semi-cone angle, here the authors have designed the impeller blades by varying the semi-cone angle in a particular range with regular intervals for a Mixed-Flow pump. Henceforth several relevant impeller blade designs are obtained and optimization is carried out to obtain the optimized design (blade with optimal geometry) of impeller blade.

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.

Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes

NASA Astrophysics Data System (ADS)

Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Kumar, Rakesh; Dikusar, Evgenij; Yahyaei, Hooriye; Khaleghian, Mehrnoosh

2017-11-01

In the present work, the quantum theoretical calculations of the molecular structures of the four new synthesized azomethine dyes such as: (E)-N-(4-butoxybenzylidene)-4-((E)-phenyldiazenyl)aniline (PAZB-6), (E)-N-(4-(benzyloxy)benzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-7), 4-((E)-4-((E)-phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8), (E)-N-(4-methoxybenzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-9) have been predicted using Density Functional Theory in the solvent Dimethylformamide. The geometries of the azomethine dyes were optimized by PBE1PBE/6-31+G* level of theory. The electronic spectra of the title compounds in the solvent DMF was carried out by TDPBE1PBE/6-31+G* method. FT-IR spectra of the title compounds are recorded and discussed. Frontier molecular orbitals, molecular electrostatic potential, electronic properties, natural charges and Natural Bond Orbital (NBO) analysis of the mentioned compounds were investigated and discussed by theoretical calculations. The azomethine dyes were synthesized after quantum chemical modeling for optical applications. A new study of anisotropy of thermal and electrical conductivity of the colored stretched PVA-films have been undertaken.

An ab initio study of the electronic structure and relative stability of the halogenated thiophosphorus compounds SPX (X = Cl, F, Br) and their isomers

NASA Astrophysics Data System (ADS)

Nowek, Andrzej; Richardson, Rhonda; Babinec, Peter; Leszczyński, Jerzy

1997-12-01

The electronic structure and relative stability of the halogenated thiophosphorus compounds SPCl, SPF, and SPBr and their isomers ClSP, FSP, and BrSP were investigated using ab initio post-Hartree-Fock methods. Molecular geometries of all these structures together with the transition states between isomers, have been optimized at the SCF, MP2, and CCSD levels. Single-point CCSD(T) and MP4 calculations have been performed at the optimal CCSD and MP2 geometries. All calculations have been done using the standard 6-311G(2d) basis set. Harmonic vibrational frequencies and IR intensities for all species were calculated at the correlated levels, and they are in good agreement with the available data from matrix-isolated IR spectroscopy. Because the isomers ClSP, FSP, and BrSP have not yet been experimentally observed, we extended our study by calculating of equilibrium constants of isomerization using Eyring transition state theory, and we have found that at sufficiently high temperatures (≈ 1000 K) the equilibrium constants are large enough for the possible detection of these isomers.

Studies on N-picolinoyl-N‧-benzothioylhydrazide and its Zn(II) complex: Synthesis, structure, antibacterial activity, thermal analysis and DFT calculation

NASA Astrophysics Data System (ADS)

Kushawaha, S. K.; Dani, R. K.; Bharty, M. K.; Chaudhari, U. K.; Sharma, V. K.; Kharwar, R. N.; Singh, N. K.

2014-04-01

A new Zn(II) complex [Zn(pbth)2] (where Hpbth = N-picolinoyl-N‧-benzothioylhydrazide) has been synthesized and characterized by elemental analyses, IR, UV-Visible and single crystal X-ray data. The distorted octahedral complex [Zn(pbth)2] crystallizes in monoclinic system with space group C2/c and is stabilized by various types of inter and intramolecular extended hydrogen bonding providing supramolecular framework. The optimized molecular geometry of N-picolinoyl-N‧-benzothioylhydrazide (Hpbth) and the zinc complex in the ground state have been calculated by using the DFT method using B3LYP functional with 6-311 G(d,p){C,H,N,O,S}/Lanl2DZ basis set. The results of the optimized molecular geometry are presented and compared with the experimental X-ray diffraction data. In addition, quantum chemical calculations of Hpbth and the complex, molecular electrostatic potential (MEP), contour map and frontier molecular orbital analysis were performed. The solid state electrical conductivity and thermal behaviour (TGA) of the complex were investigated. The bioefficacy of the complex has been examined against the growth of bacteria in vitro to evaluate its anti-microbial potential.

Experimental and theoretical studies on vibrational spectra of 4-(2-furanylmethyleneamino)antipyrine, 4-benzylideneaminoantipyrine and 4-cinnamilideneaminoantipyrine

NASA Astrophysics Data System (ADS)

Sun, Yu-Xi; Hao, Qing-Li; Yu, Zong-Xue; Jiang, Wen-Jun; Lu, Lu-De; Wang, Xin

2009-09-01

This work deals with the IR and Raman spectroscopy of 4-(2-furanylmethyleneamino) antipyrine (FAP), 4-benzylideneaminoantipyrine (BAP) and 4-cinnamilideneaminoantipyrine (CAP) by means of experimental and quantum chemical calculations. The equilibrium geometries, harmonic frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-31G(d) basis set. The comparisons between the calculated and experimental results covering molecular structures, assignments of fundamental vibrational modes and thermodynamic properties were investigated. The optimized molecular geometries have been compared with the experimental data obtained from XRD data, which indicates that the theoretical results agree well with the corresponding experimental values. For the three compounds, comparisons and assignments of the vibrational frequencies indicate that the calculated frequencies are close to the experimental data, and the IR spectra are comparable with some slight differences, whereas the Raman spectra are different clearly and the strongest Raman scattering actives are relative tightly to the molecular conjugative moieties linked through their Schiff base imines. The thermodynamic properties (heat capacities, entropies and enthalpy changes) and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized strucutres.

On finding the analytic dependencies of the external field potential on the control function when optimizing the beam dynamics

NASA Astrophysics Data System (ADS)

Ovsyannikov, A. D.; Kozynchenko, S. A.; Kozynchenko, V. A.

2017-12-01

When developing a particle accelerator for generating the high-precision beams, the injection system design is of importance, because it largely determines the output characteristics of the beam. At the present paper we consider the injection systems consisting of electrodes with given potentials. The design of such systems requires carrying out simulation of beam dynamics in the electrostatic fields. For external field simulation we use the new approach, proposed by A.D. Ovsyannikov, which is based on analytical approximations, or finite difference method, taking into account the real geometry of the injection system. The software designed for solving the problems of beam dynamics simulation and optimization in the injection system for non-relativistic beams has been developed. Both beam dynamics and electric field simulations in the injection system which use analytical approach and finite difference method have been made and the results presented in this paper.

Three-Dimensional Reconstruction from Single Image Base on Combination of CNN and Multi-Spectral Photometric Stereo.

PubMed

Lu, Liang; Qi, Lin; Luo, Yisong; Jiao, Hengchao; Dong, Junyu

2018-03-02

Multi-spectral photometric stereo can recover pixel-wise surface normal from a single RGB image. The difficulty lies in that the intensity in each channel is the tangle of illumination, albedo and camera response; thus, an initial estimate of the normal is required in optimization-based solutions. In this paper, we propose to make a rough depth estimation using the deep convolutional neural network (CNN) instead of using depth sensors or binocular stereo devices. Since high-resolution ground-truth data is expensive to obtain, we designed a network and trained it with rendered images of synthetic 3D objects. We use the model to predict initial normal of real-world objects and iteratively optimize the fine-scale geometry in the multi-spectral photometric stereo framework. The experimental results illustrate the improvement of the proposed method compared with existing methods.

Concentration solar power optimization system and method of using the same

DOEpatents

Andraka, Charles E

2014-03-18

A system and method for optimizing at least one mirror of at least one CSP system is provided. The system has a screen for displaying light patterns for reflection by the mirror, a camera for receiving a reflection of the light patterns from the mirror, and a solar characterization tool. The solar characterization tool has a characterizing unit for determining at least one mirror parameter of the mirror based on an initial position of the camera and the screen, and a refinement unit for refining the determined parameter(s) based on an adjusted position of the camera and screen whereby the mirror is characterized. The system may also be provided with a solar alignment tool for comparing at least one mirror parameter of the mirror to a design geometry whereby an alignment error is defined, and at least one alignment unit for adjusting the mirror to reduce the alignment error.

Free-viewpoint video of human actors using multiple handheld Kinects.

PubMed

Ye, Genzhi; Liu, Yebin; Deng, Yue; Hasler, Nils; Ji, Xiangyang; Dai, Qionghai; Theobalt, Christian

2013-10-01

We present an algorithm for creating free-viewpoint video of interacting humans using three handheld Kinect cameras. Our method reconstructs deforming surface geometry and temporal varying texture of humans through estimation of human poses and camera poses for every time step of the RGBZ video. Skeletal configurations and camera poses are found by solving a joint energy minimization problem, which optimizes the alignment of RGBZ data from all cameras, as well as the alignment of human shape templates to the Kinect data. The energy function is based on a combination of geometric correspondence finding, implicit scene segmentation, and correspondence finding using image features. Finally, texture recovery is achieved through jointly optimization on spatio-temporal RGB data using matrix completion. As opposed to previous methods, our algorithm succeeds on free-viewpoint video of human actors under general uncontrolled indoor scenes with potentially dynamic background, and it succeeds even if the cameras are moving.

Three-Dimensional Reconstruction from Single Image Base on Combination of CNN and Multi-Spectral Photometric Stereo

PubMed Central

Lu, Liang; Qi, Lin; Luo, Yisong; Jiao, Hengchao; Dong, Junyu

2018-01-01

Multi-spectral photometric stereo can recover pixel-wise surface normal from a single RGB image. The difficulty lies in that the intensity in each channel is the tangle of illumination, albedo and camera response; thus, an initial estimate of the normal is required in optimization-based solutions. In this paper, we propose to make a rough depth estimation using the deep convolutional neural network (CNN) instead of using depth sensors or binocular stereo devices. Since high-resolution ground-truth data is expensive to obtain, we designed a network and trained it with rendered images of synthetic 3D objects. We use the model to predict initial normal of real-world objects and iteratively optimize the fine-scale geometry in the multi-spectral photometric stereo framework. The experimental results illustrate the improvement of the proposed method compared with existing methods. PMID:29498703

Optimization of Quenching Parameters for the Reduction of Titaniferous Magnetite Ore by Lean Grade Coal Using the Taguchi Method and Its Isothermal Kinetic Study

NASA Astrophysics Data System (ADS)

Sarkar, Bitan Kumar; Kumar, Nikhil; Dey, Rajib; Das, Gopes Chandra

2018-06-01

In the present study, a unique method is adopted to achieve higher reducibility of titaniferous magnetite lump ore (TMO). In this method, TMO is initially heated followed by water quenching. The quenching process generates cracks due to thermal shock in the dense TMO lumps, which, in turn, increases the extent of reduction (EOR) using the lean grade coal as a reductant. The optimum combination of parameters found by using Taguchi's L27 orthogonal array (OA) (five factors, three levels) is - 8 + 4 mm of particle size (PS1), 1423 K of quenching temperature (Qtemp2), 15 minutes of quenching time (Qtime3), 3 times the number of quenching {(No. of Q)3}, and 120 minutes of reduction time (Rtime3) at fixed reduction temperature of 1473 K. At optimized levels of the parameters, 92.39 pct reduction is achieved. Isothermal reduction kinetics of the quenched TMO lumps at the optimized condition reveals mixed controlled mechanisms [initially contracting geometry (CG3) followed by diffusion (D3)]. Activation energies calculated are 69.895 KJ/mole for CG3 and 39.084 KJ/mole for D3.

On the micro-indentation of plant cells in a tissue context

NASA Astrophysics Data System (ADS)

Mosca, Gabriella; Sapala, Aleksandra; Strauss, Soeren; Routier-Kierzkowska, Anne-Lise; Smith, Richard S.

2017-02-01

The effect of geometry on cell stiffness measured with micro-indentation techniques has been explored in single cells, however it is unclear if results on single cells can be readily transferred to indentation experiments performed on a tissue in vivo. Here we explored this question by using simulation models of osmotic treatments and micro-indentation experiments on 3D multicellular tissues with the finite element method. We found that the cellular context does affect measured cell stiffness, and that several cells of context in each direction are required for optimal results. We applied the model to micro-indentation data obtained with cellular force microscopy on the sepal of A. thaliana, and found that differences in measured stiffness could be explained by cellular geometry, and do not necessarily indicate differences in cell wall material properties or turgor pressure.

An optical fiber spool for laser stabilization with reduced acceleration sensitivity to 10-12/g

NASA Astrophysics Data System (ADS)

Hu, Yong-Qi; Dong, Jing; Huang, Jun-Chao; Li, Tang; Liu, Liang

2015-10-01

Environmental vibration causes mechanical deformation in optical fibers, which induces excess frequency noise in fiber-stabilized lasers. In order to solve such a problem, we propose an ultralow acceleration sensitivity fiber spool with symmetrically mounted structure. By numerical analysis with the finite element method, we obtain the optimal geometry parameters of the spool with which the horizontal and vertical acceleration sensitivity can be reduced to 3.25 × 10-12/g and 5.38 × 10-12/g respectively. Moreover, the structure features the insensitivity to the variation of geometry parameters, which will minimize the influence from numerical simulation error and manufacture tolerance. Project supported by the National Natural Science Foundation of China (Grant Nos. 11034008 and 11274324) and the Key Research Program of the Chinese Academy of Sciences (Grant No. KJZD-EW-W02).

Blending Determinism with Evolutionary Computing: Applications to the Calculation of the Molecular Electronic Structure of Polythiophene.

PubMed

Sarkar, Kanchan; Sharma, Rahul; Bhattacharyya, S P

2010-03-09

A density matrix based soft-computing solution to the quantum mechanical problem of computing the molecular electronic structure of fairly long polythiophene (PT) chains is proposed. The soft-computing solution is based on a "random mutation hill climbing" scheme which is modified by blending it with a deterministic method based on a trial single-particle density matrix [P((0))(R)] for the guessed structural parameters (R), which is allowed to evolve under a unitary transformation generated by the Hamiltonian H(R). The Hamiltonian itself changes as the geometrical parameters (R) defining the polythiophene chain undergo mutation. The scale (λ) of the transformation is optimized by making the energy [E(λ)] stationary with respect to λ. The robustness and the performance levels of variants of the algorithm are analyzed and compared with those of other derivative free methods. The method is further tested successfully with optimization of the geometry of bipolaron-doped long PT chains.

An automated method to find transition states using chemical dynamics simulations.

PubMed

Martínez-Núñez, Emilio

2015-02-05

A procedure to automatically find the transition states (TSs) of a molecular system (MS) is proposed. It has two components: high-energy chemical dynamics simulations (CDS), and an algorithm that analyzes the geometries along the trajectories to find reactive pathways. Two levels of electronic structure calculations are involved: a low level (LL) is used to integrate the trajectories and also to optimize the TSs, and a higher level (HL) is used to reoptimize the structures. The method has been tested in three MSs: formaldehyde, formic acid (FA), and vinyl cyanide (VC), using MOPAC2012 and Gaussian09 to run the LL and HL calculations, respectively. Both the efficacy and efficiency of the method are very good, with around 15 TS structures optimized every 10 trajectories, which gives a total of 7, 12, and 83 TSs for formaldehyde, FA, and VC, respectively. The use of CDS makes it a powerful tool to unveil possible nonstatistical behavior of the system under study. © 2014 Wiley Periodicals, Inc.

Selection and evaluation of optimal two-dimensional CAIPIRINHA kernels applied to time-resolved three-dimensional CE-MRA.

PubMed

Weavers, Paul T; Borisch, Eric A; Riederer, Stephen J

2015-06-01

To develop and validate a method for choosing the optimal two-dimensional CAIPIRINHA kernel for subtraction contrast-enhanced MR angiography (CE-MRA) and estimate the degree of image quality improvement versus that of some reference acceleration parameter set at R ≥ 8. A metric based on patient-specific coil calibration information was defined for evaluating optimality of CAIPIRINHA kernels as applied to subtraction CE-MRA. Evaluation in retrospective studies using archived coil calibration data from abdomen, calf, foot, and hand CE-MRA exams was accomplished with an evaluation metric comparing the geometry factor (g-factor) histograms. Prospective calf, foot, and hand CE-MRA studies were evaluated with vessel signal-to-noise ratio (SNR). Retrospective studies show g-factor improvement for the selected CAIPIRINHA kernels was significant in the feet, moderate in the abdomen, and modest in the calves and hands. Prospective CE-MRA studies using optimal CAIPIRINHA show reduced noise amplification with identical acquisition time in studies of the feet, with minor improvements in the hands and calves. A method for selection of the optimal CAIPIRINHA kernel for high (R ≥ 8) acceleration CE-MRA exams given a specific patient and receiver array was demonstrated. CAIPIRINHA optimization appears valuable in accelerated CE-MRA of the feet and to a lesser extent in the abdomen. © 2014 Wiley Periodicals, Inc.

A Robust Method to Integrate End-to-End Mission Architecture Optimization Tools

NASA Technical Reports Server (NTRS)

Lugo, Rafael; Litton, Daniel; Qu, Min; Shidner, Jeremy; Powell, Richard

2016-01-01

End-to-end mission simulations include multiple phases of flight. For example, an end-to-end Mars mission simulation may include launch from Earth, interplanetary transit to Mars and entry, descent and landing. Each phase of flight is optimized to meet specified constraints and often depend on and impact subsequent phases. The design and optimization tools and methodologies used to combine different aspects of end-to-end framework and their impact on mission planning are presented. This work focuses on a robust implementation of a Multidisciplinary Design Analysis and Optimization (MDAO) method that offers the flexibility to quickly adapt to changing mission design requirements. Different simulations tailored to the liftoff, ascent, and atmospheric entry phases of a trajectory are integrated and optimized in the MDAO program Isight, which provides the user a graphical interface to link simulation inputs and outputs. This approach provides many advantages to mission planners, as it is easily adapted to different mission scenarios and can improve the understanding of the integrated system performance within a particular mission configuration. A Mars direct entry mission using the Space Launch System (SLS) is presented as a generic end-to-end case study. For the given launch period, the SLS launch performance is traded for improved orbit geometry alignment, resulting in an optimized a net payload that is comparable to that in the SLS Mission Planner's Guide.

Evaluation of the Effect of Source Geometry on the Output of Miniature X-ray Tube for Electronic Brachytherapy through Simulation

PubMed Central

Barati, B.; Zabihzadeh, M.; Tahmasebi Birgani, M.J.; Chegini, N.; Fatahiasl, J.; Mirr, I.

2018-01-01

Objective: The use of miniature X-ray source in electronic brachytherapy is on the rise so there is an urgent need to acquire more knowledge on X-ray spectrum production and distribution by a dose. The aim of this research was to investigate the influence of target thickness and geometry at the source of miniature X-ray tube on tube output. Method: Five sources were simulated based on problems each with a specific geometric structure and conditions using MCNPX code. Tallies proportional to the output were used to calculate the results for the influence of source geometry on output. Results: The results of this work include the size of the optimal thickness of 5 miniature sources, energy spectrum of the sources per 50 kev and also the axial and transverse dose of simulated sources were calculated based on these thicknesses. The miniature source geometric was affected on the output x-ray tube. Conclusion: The result of this study demonstrates that hemispherical-conical, hemispherical and truncated-conical miniature sources were determined as the most suitable tools. PMID:29732338

A sensitivity-based approach to optimize the surface treatment of a low-height tramway noise barrier

NASA Astrophysics Data System (ADS)

Jolibois, Alexandre

Transportation noise has become a main nuisance in urban areas, in the industrialized world and across the world, to the point that according to the World Health Organization 65% of the European population is exposed to excessive noise and 20% to night-time levels that may harm their health. There is therefore a need to find new ways to mitigate transportation noise in urban areas. In this work, a possible device to achieve this goal is studied: a low-height noise barrier. It consists of a barrier typically less than one meter high placed close to the source, designed to decrease significantly the noise level for nearby pedestrians and cyclists. A numerical method which optimizes the surface treatment of a low-height barrier in order to increase its insertion loss is presented. Tramway noise barriers are especially studied since the noise sources are in this case close to the ground and would be attenuated more by the barrier. The acoustic behavior of the surface treatment is modeled via its admittance. It can be itself described by a few parameters (flow resistivity, geometrical dimensions...), which can then be optimized. It is proposed to couple porous layers and micro-perforated panel (MPP) resonators in order to take advantage of their different acoustic properties. Moreover, the optimization is achieved using a sensitivity-based method, since in this framework the gradient of the attenuation can be evaluated accurately and efficiently. Several shapes are considered: half-cylinder, quarter-cylinder, straight wall, T-shape and square shape. In the case of a half-cylindrical geometry, a semi-analytical solution for the sound field in terms of a series of cylindrical waves is derived, which simplifies the sensitivity calculation and optimization process. The boundary element method (BEM) is used to evaluate the attenuation for the remaining shapes, and in this case the sensitivity is evaluated using the adjoint state approach. For all considered geometries, it is found that placing an absorbing treatment close to the source is indeed necessary to attenuate the multiple re ections happening between the tramway and the barrier, and that a tuned MPP resonator on the top of the barrier can yield better performance than a uniform absorbent treatment. More advanced numerical modeling and scale model measurements seem to confirm these results.

Acetylcholine molecular arrays enable quantum information processing

NASA Astrophysics Data System (ADS)

Tamulis, Arvydas; Majauskaite, Kristina; Talaikis, Martynas; Zborowski, Krzysztof; Kairys, Visvaldas

2017-09-01

We have found self-assembly of four neurotransmitter acetylcholine (ACh) molecular complexes in a water molecules environment by using geometry optimization with DFT B97d method. These complexes organizes to regular arrays of ACh molecules possessing electronic spins, i.e. quantum information bits. These spin arrays could potentially be controlled by the application of a non-uniform external magnetic field. The proper sequence of resonant electromagnetic pulses would then drive all the spin groups into the 3-spin entangled state and proceed large scale quantum information bits.

Molecular structure, interatomic interactions and vibrational analysis of 1,4-diazabicyclo[3.2.1]octane parent ring system

NASA Astrophysics Data System (ADS)

Britvin, Sergey N.; Rumyantsev, Andrey M.; Zobnina, Anastasia E.; Padkina, Marina V.

2017-02-01

Molecular structure of 1,4-diazabicyclo[3.2.1]octane, a parent ring of TAN1251 family of alkaloids, is herein characterized for the first time in comparison with the structure of nortropane (8-azabicyclo[3.2.1]octane), the parent framework of tropane ring system. The methods of study involve X-ray structural analysis, DFT geometry optimizations with infrared frequency calculations followed by natural bond orbital (NBO) analysis, and vibrational analysis of infrared spectrum.

Redundancy relations and robust failure detection

NASA Technical Reports Server (NTRS)

Chow, E. Y.; Lou, X. C.; Verghese, G. C.; Willsky, A. S.

1984-01-01

All failure detection methods are based on the use of redundancy, that is on (possible dynamic) relations among the measured variables. Consequently the robustness of the failure detection process depends to a great degree on the reliability of the redundancy relations given the inevitable presence of model uncertainties. The problem of determining redundancy relations which are optimally robust in a sense which includes the major issues of importance in practical failure detection is addressed. A significant amount of intuition concerning the geometry of robust failure detection is provided.

Progress report on PIXIE3D, a fully implicit 3D extended MHD solver

NASA Astrophysics Data System (ADS)

Chacon, Luis

2008-11-01

Recently, invited talk at DPP07 an optimal, massively parallel implicit algorithm for 3D resistive magnetohydrodynamics (PIXIE3D) was demonstrated. Excellent algorithmic and parallel results were obtained with up to 4096 processors and 138 million unknowns. While this is a remarkable result, further developments are still needed for PIXIE3D to become a 3D extended MHD production code in general geometries. In this poster, we present an update on the status of PIXIE3D on several fronts. On the physics side, we will describe our progress towards the full Braginskii model, including: electron Hall terms, anisotropic heat conduction, and gyroviscous corrections. Algorithmically, we will discuss progress towards a robust, optimal, nonlinear solver for arbitrary geometries, including preconditioning for the new physical effects described, the implementation of a coarse processor-grid solver (to maintain optimal algorithmic performance for an arbitrarily large number of processors in massively parallel computations), and of a multiblock capability to deal with complicated geometries. L. Chac'on, Phys. Plasmas 15, 056103 (2008);

Development of a Model Based Technique for Gear Diagnostics using the Wigner-Ville method

NASA Technical Reports Server (NTRS)

Choy, F.; Xu, A.; Polyshchuk, V.

1997-01-01

Imperfections in gear tooth geometry often result from errors in the manufacturing process or excessive material wear during operation. Such faults in the gear tooth geometry can result in large vibrations in the transmission system, and, in some cases, may lead to early failure of the gear transmission system. This report presents the study of the effects of imperfection in gear tooth geometry on the dynamic characteristics of a gear transmission system. The faults in the gear tooth geometry are modeled numerically as the deviation of the tooth profile from its original involute geometry. The changes in gear mesh stiffness due to various profile and pattern variations are evaluated numerically. The resulting changes in the mesh stiffness are incorporated into a computer code to simulate the dynamics of the gear transmission system. A parametric study is performed to examine the sensitivity of gear tooth geometry imperfections on the vibration of a gear transmission system. The parameters variations in this study consist of the magnitude of the imperfection, the pattern of the profile variation, and the total number of teeth affected. Numerical results from the dynamic simulations are examined in both the time and the frequency domains. A joint time-frequency analysis procedure using the Wigner-Ville Distribution is also introduced to identify the location of the damaged tooth from the vibration signature. Numerical simulations of the system dynamics with gear faults were compared to experimental results. An optimal tracker was introduced to quantify the level of damage in the gear mesh system. Conclusions are drawn from the results of this numerical study.

Relaxed damage threshold intensity conditions and nonlinear increase in the conversion efficiency of an optical parametric oscillator using a bi-directional pump geometry.

PubMed

Norris, G; McConnell, G

2010-03-01

A novel bi-directional pump geometry that nonlinearly increases the nonlinear optical conversion efficiency of a synchronously pumped optical parametric oscillator (OPO) is reported. This bi-directional pumping method synchronizes the circulating signal pulse with two counter-propagating pump pulses within a linear OPO resonator. Through this pump scheme, an increase in nonlinear optical conversion efficiency of 22% was achieved at the signal wavelength, corresponding to a 95% overall increase in average power. Given an almost unchanged measured pulse duration of 260 fs under optimal performance conditions, this related to a signal wavelength peak power output of 18.8 kW, compared with 10 kW using the traditional single-pass geometry. In this study, a total effective peak intensity pump-field of 7.11 GW/cm(2) (corresponding to 3.55 GW/cm(2) from each pump beam) was applied to a 3 mm long periodically poled lithium niobate crystal, which had a damage threshold intensity of 4 GW/cm(2), without impairing crystal integrity. We therefore prove the application of this novel pump geometry provides opportunities for power-scaling of synchronously pumped OPO systems together with enhanced nonlinear conversion efficiency through relaxed damage threshold intensity conditions.

Precise identification and manipulation of adsorption geometry of donor-π-acceptor dye on nanocrystalline TiO₂ films for improved photovoltaics.

PubMed

Zhang, Fan; Ma, Wei; Jiao, Yang; Wang, Jingchuan; Shan, Xinyan; Li, Hui; Lu, Xinghua; Meng, Sheng

2014-12-24

Adsorption geometry of dye molecules on nanocrystalline TiO2 plays a central role in dye-sensitized solar cells, enabling effective sunlight absorption, fast electron injection, optimized interface band offsets, and stable photovoltaic performance. However, precise determination of dye binding geometry and proportion has been challenging due to complexity and sensitivity at interfaces. Here employing combined vibrational spectrometry and density functional calculations, we identify typical adsorption configurations of widely adopted cyanoacrylic donor-π bridge-acceptor dyes on nanocrystalline TiO2. Binding mode switching from bidentate bridging to hydrogen-bonded monodentate configuration with Ti-N bonding has been observed when dye-sensitizing solution becomes more basic. Raman and infrared spectroscopy measurements confirm this configuration switch and determine quantitatively the proportion of competing binding geometries, with vibration peaks assigned using density functional theory calculations. We further found that the proportion of dye-binding configurations can be manipulated by adjusting pH value of dye-sensitizing solutions. Controlling molecular adsorption density and configurations led to enhanced energy conversion efficiency from 2.4% to 6.1% for the fabricated dye-sensitized solar cells, providing a simple method to improve photovoltaic performance by suppressing unfavorable binding configurations in solar cell applications.

New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces.

PubMed

Simões, Inês C M; Costa, Inês P D; Coimbra, João T S; Ramos, Maria J; Fernandes, Pedro A

2017-01-23

Knowing how proteins make stable complexes enables the development of inhibitors to preclude protein-protein (P:P) binding. The identification of the specific interfacial residues that mostly contribute to protein binding, denominated as hot spots, is thus critical. Here, we refine an in silico alanine scanning mutagenesis protocol, based on a residue-dependent dielectric constant version of the Molecular Mechanics/Poisson-Boltzmann Surface Area method. We have used a large data set of structurally diverse P:P complexes to redefine the residue-dependent dielectric constants used in the determination of binding free energies. The accuracy of the method was validated through comparison with experimental data, considering the per-residue P:P binding free energy (ΔΔG binding ) differences upon alanine mutation. Different protocols were tested, i.e., a geometry optimization protocol and three molecular dynamics (MD) protocols: (1) one using explicit water molecules, (2) another with an implicit solvation model, and (3) a third where we have carried out an accelerated MD with explicit water molecules. Using a set of protein dielectric constants (within the range from 1 to 20) we showed that the dielectric constants of 7 for nonpolar and polar residues and 11 for charged residues (and histidine) provide optimal ΔΔG binding predictions. An overall mean unsigned error (MUE) of 1.4 kcal mol -1 relative to the experiment was achieved in 210 mutations only with geometry optimization, which was further reduced with MD simulations (MUE of 1.1 kcal mol -1 for the MD employing explicit solvent). This recalibrated method allows for a better computational identification of hot spots, avoiding expensive and time-consuming experiments or thermodynamic integration/ free energy perturbation/ uBAR calculations, and will hopefully help new drug discovery campaigns in their quest of searching spots of interest for binding small drug-like molecules at P:P interfaces.

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.

Torsional Ultrasound Sensor Optimization for Soft Tissue Characterization

PubMed Central

Melchor, Juan; Muñoz, Rafael; Rus, Guillermo

2017-01-01

Torsion mechanical waves have the capability to characterize shear stiffness moduli of soft tissue. Under this hypothesis, a computational methodology is proposed to design and optimize a piezoelectrics-based transmitter and receiver to generate and measure the response of torsional ultrasonic waves. The procedure employed is divided into two steps: (i) a finite element method (FEM) is developed to obtain a transmitted and received waveform as well as a resonance frequency of a previous geometry validated with a semi-analytical simplified model and (ii) a probabilistic optimality criteria of the design based on inverse problem from the estimation of robust probability of detection (RPOD) to maximize the detection of the pathology defined in terms of changes of shear stiffness. This study collects different options of design in two separated models, in transmission and contact, respectively. The main contribution of this work describes a framework to establish such as forward, inverse and optimization procedures to choose a set of appropriate parameters of a transducer. This methodological framework may be generalizable for other different applications. PMID:28617353

Analytical Tools to Improve Optimization Procedures for Lateral Flow Assays

PubMed Central

Hsieh, Helen V.; Dantzler, Jeffrey L.; Weigl, Bernhard H.

2017-01-01

Immunochromatographic or lateral flow assays (LFAs) are inexpensive, easy to use, point-of-care medical diagnostic tests that are found in arenas ranging from a doctor’s office in Manhattan to a rural medical clinic in low resource settings. The simplicity in the LFA itself belies the complex task of optimization required to make the test sensitive, rapid and easy to use. Currently, the manufacturers develop LFAs by empirical optimization of material components (e.g., analytical membranes, conjugate pads and sample pads), biological reagents (e.g., antibodies, blocking reagents and buffers) and the design of delivery geometry. In this paper, we will review conventional optimization and then focus on the latter and outline analytical tools, such as dynamic light scattering and optical biosensors, as well as methods, such as microfluidic flow design and mechanistic models. We are applying these tools to find non-obvious optima of lateral flow assays for improved sensitivity, specificity and manufacturing robustness. PMID:28555034

Optimization of constrained density functional theory

NASA Astrophysics Data System (ADS)

O'Regan, David D.; Teobaldi, Gilberto

2016-07-01

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated Lagrange multiplier optimization is necessary for multiple constraints to be applied efficiently in cDFT, for it to be used in tandem with geometry optimization, or with molecular dynamics. In order to facilitate this, we comprehensively develop the connection between cDFT energy derivatives and response functions, providing a rigorous assessment of the uniqueness and character of cDFT stationary points while accounting for electronic interactions and screening. In particular, we provide a nonperturbative proof that stable stationary points of linear density constraints occur only at energy maxima with respect to their Lagrange multipliers. We show that multiple solutions, hysteresis, and energy discontinuities may occur in cDFT. Expressions are derived, in terms of convenient by-products of cDFT optimization, for quantities such as the dielectric function and a condition number quantifying ill definition in multiple constraint cDFT.

Under-Track CFD-Based Shape Optimization for a Low-Boom Demonstrator Concept

NASA Technical Reports Server (NTRS)

Wintzer, Mathias; Ordaz, Irian; Fenbert, James W.

2015-01-01

The detailed outer mold line shaping of a Mach 1.6, demonstrator-sized low-boom concept is presented. Cruise trim is incorporated a priori as part of the shaping objective, using an equivalent-area-based approach. Design work is performed using a gradient-driven optimization framework that incorporates a three-dimensional, nonlinear flow solver, a parametric geometry modeler, and sensitivities derived using the adjoint method. The shaping effort is focused on reducing the under-track sonic boom level using an inverse design approach, while simultaneously satisfying the trim requirement. Conceptual-level geometric constraints are incorporated in the optimization process, including the internal layout of fuel tanks, landing gear, engine, and crew station. Details of the model parameterization and design process are documented for both flow-through and powered states, and the performance of these optimized vehicles presented in terms of inviscid L/D, trim state, pressures in the near-field and at the ground, and predicted sonic boom loudness.

System geometry optimization for molecular breast tomosynthesis with focusing multi-pinhole collimators

NASA Astrophysics Data System (ADS)

van Roosmalen, Jarno; Beekman, Freek J.; Goorden, Marlies C.

2018-01-01

Imaging of 99mTc-labelled tracers is gaining popularity for detecting breast tumours. Recently, we proposed a novel design for molecular breast tomosynthesis (MBT) based on two sliding focusing multi-pinhole collimators that scan a modestly compressed breast. Simulation studies indicate that MBT has the potential to improve the tumour-to-background contrast-to-noise ratio significantly over state-of-the-art planar molecular breast imaging. The aim of the present paper is to optimize the collimator-detector geometry of MBT. Using analytical models, we first optimized sensitivity at different fixed system resolutions (ranging from 5 to 12 mm) by tuning the pinhole diameters and the distance between breast and detector for a whole series of automatically generated multi-pinhole designs. We evaluated both MBT with a conventional continuous crystal detector with 3.2 mm intrinsic resolution and with a pixelated detector with 1.6 mm pixels. Subsequently, full system simulations of a breast phantom containing several lesions were performed for the optimized geometry at each system resolution for both types of detector. From these simulations, we found that tumour-to-background contrast-to-noise ratio was highest for systems in the 7 mm-10 mm system resolution range over which it hardly varied. No significant differences between the two detector types were found.

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.

Optimized cell geometry for buffer-gas-cooled molecular-beam sources

NASA Astrophysics Data System (ADS)

Singh, Vijay; Samanta, Amit K.; Roth, Nils; Gusa, Daniel; Ossenbrüggen, Tim; Rubinsky, Igor; Horke, Daniel A.; Küpper, Jochen

2018-03-01

We have designed, constructed, and commissioned a cryogenic helium buffer-gas source for producing a cryogenically cooled molecular beam and evaluated the effect of different cell geometries on the intensity of the produced molecular beam, using ammonia as a test molecule. Planar and conical entrance and exit geometries are tested. We observe a threefold enhancement in the NH3 signal for a cell with planar entrance and conical-exit geometry, compared to that for a typically used "boxlike" geometry with planar entrance and exit. These observations are rationalized by flow field simulations for the different buffer-gas cell geometries. The full thermalization of molecules with the helium buffer gas is confirmed through rotationally resolved resonance-enhanced multiphoton ionization spectra yielding a rotational temperature of 5 K.

The calculations of small molecular conformation energy differences by density functional method

NASA Astrophysics Data System (ADS)

Topol, I. A.; Burt, S. K.

1993-03-01

The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.

Highly accurate thickness measurement of multi-layered automotive paints using terahertz technology

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

Krimi, Soufiene; Beigang, René; Klier, Jens

2016-07-11

In this contribution, we present a highly accurate approach for thickness measurements of multi-layered automotive paints using terahertz time domain spectroscopy in reflection geometry. The proposed method combines the benefits of a model-based material parameters extraction method to calibrate the paint coatings, a generalized Rouard's method to simulate the terahertz radiation behavior within arbitrary thin films, and the robustness of a powerful evolutionary optimization algorithm to increase the sensitivity of the minimum thickness measurement limit. Within the framework of this work, a self-calibration model is introduced, which takes into consideration the real industrial challenges such as the effect of wet-on-wetmore » spray in the painting process.« less

Classification and treatment of periprosthetic supracondylar femur fractures.

PubMed

Ricci, William

2013-02-01

Locked plating and retrograde nailing are two accepted methods for treatment of periprosthetic distal femur fractures. Each has relative benefits and potential pitfalls. Appropriate patient selection and knowledge of the specific femoral component geometry are required to optimally choose between these two methods. Locked plating may be applied to most periprosthetic distal femur fractures. The fracture pattern, simple or comminuted, will dictate the specific plating technique, compression plating or bridge plating. Nailing requires an open intercondylar box and a distal fragment of enough size to allow interlocking. With proper patient selection and proper techniques, good results can be obtained with either method. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

A chromophoric study of 2-ethylhexyl p-methoxycinnamate

NASA Astrophysics Data System (ADS)

Alves, Leonardo F.; Gargano, Ricardo; Alcanfor, Silvia K. B.; Romeiro, Luiz A. S.; Martins, João B. L.

2011-11-01

Ultraviolet absorption spectra of 2-ethylhexyl p-methoxycinnamate have been recorded in different solvents and calculated using the time dependent density functional theory. The calculations were performed with the aid of B3LYP, PBE1PBE, M06, and PBEPBE functionals and 6-31+G(2d) basis set. The geometries were initially optimized using PM5 semiempirical method for the conformational search. The calculations of excited states were carried out using the time dependent with IEF-PCM solvent reaction field method. The experimental data were obtained in the wavelength range from 200 to 400 nm using 10 different solvents. The TD-PBE1PBE method shows the best agreement to the experimental results.

Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations

PubMed Central

Dudding, Travis; Houk, Kendall N.

2004-01-01

The catalytic asymmetric thiazolium- and triazolium-catalyzed benzoin condensations of aldehydes and ketones were studied with computational methods. Transition-state geometries were optimized by using Morokuma's IMOMO [integrated MO (molecular orbital) + MO method] variation of ONIOM (n-layered integrated molecular orbital method) with a combination of B3LYP/6–31G(d) and AM1 levels of theory, and final transition-state energies were computed with single-point B3LYP/6–31G(d) calculations. Correlations between experiment and theory were found, and the origins of stereoselection were identified. Thiazolium catalysts were predicted to be less selective then triazolium catalysts, a trend also found experimentally. PMID:15079058

Machine-Vision Aids for Improved Flight Operations

NASA Technical Reports Server (NTRS)

Menon, P. K.; Chatterji, Gano B.

1996-01-01

The development of machine vision based pilot aids to help reduce night approach and landing accidents is explored. The techniques developed are motivated by the desire to use the available information sources for navigation such as the airport lighting layout, attitude sensors and Global Positioning System to derive more precise aircraft position and orientation information. The fact that airport lighting geometry is known and that images of airport lighting can be acquired by the camera, has lead to the synthesis of machine vision based algorithms for runway relative aircraft position and orientation estimation. The main contribution of this research is the synthesis of seven navigation algorithms based on two broad families of solutions. The first family of solution methods consists of techniques that reconstruct the airport lighting layout from the camera image and then estimate the aircraft position components by comparing the reconstructed lighting layout geometry with the known model of the airport lighting layout geometry. The second family of methods comprises techniques that synthesize the image of the airport lighting layout using a camera model and estimate the aircraft position and orientation by comparing this image with the actual image of the airport lighting acquired by the camera. Algorithms 1 through 4 belong to the first family of solutions while Algorithms 5 through 7 belong to the second family of solutions. Algorithms 1 and 2 are parameter optimization methods, Algorithms 3 and 4 are feature correspondence methods and Algorithms 5 through 7 are Kalman filter centered algorithms. Results of computer simulation are presented to demonstrate the performance of all the seven algorithms developed.

Mapping Robinia pseudoacacia forest health in the Yellow River delta by using high-resolution IKONOS imagery and object-based image analysis

NASA Astrophysics Data System (ADS)

Wang, Hong; Lu, Kaiyu; Pu, Ruiliang

2016-10-01

The Robinia pseudoacacia forest in the Yellow River delta of China has been planted since the 1970s, and a large area of dieback of the forest has occurred since the 1990s. To assess the condition of the R. pseudoacacia forest in three forest areas (i.e., Gudao, Machang, and Abandoned Yellow River) in the delta, we combined an estimation of scale parameters tool and geometry/topology assessment criteria to determine the optimal scale parameters, selected optimal predictive variables determined by stepwise discriminant analysis, and compared object-based image analysis (OBIA) and pixel-based approaches using IKONOS data. The experimental results showed that the optimal segmentation scale is 5 for both the Gudao and Machang forest areas, and 12 for the Abandoned Yellow River forest area. The results produced by the OBIA method were much better than those created by the pixel-based method. The overall accuracy of the OBIA method was 93.7% (versus 85.4% by the pixel-based) for Gudao, 89.0% (versus 72.7%) for Abandoned Yellow River, and 91.7% (versus 84.4%) for Machang. Our analysis results demonstrated that the OBIA method was an effective tool for rapidly mapping and assessing the health levels of forest.

Adaptive distance metric learning for diffusion tensor image segmentation.

PubMed

Kong, Youyong; Wang, Defeng; Shi, Lin; Hui, Steve C N; Chu, Winnie C W

2014-01-01

High quality segmentation of diffusion tensor images (DTI) is of key interest in biomedical research and clinical application. In previous studies, most efforts have been made to construct predefined metrics for different DTI segmentation tasks. These methods require adequate prior knowledge and tuning parameters. To overcome these disadvantages, we proposed to automatically learn an adaptive distance metric by a graph based semi-supervised learning model for DTI segmentation. An original discriminative distance vector was first formulated by combining both geometry and orientation distances derived from diffusion tensors. The kernel metric over the original distance and labels of all voxels were then simultaneously optimized in a graph based semi-supervised learning approach. Finally, the optimization task was efficiently solved with an iterative gradient descent method to achieve the optimal solution. With our approach, an adaptive distance metric could be available for each specific segmentation task. Experiments on synthetic and real brain DTI datasets were performed to demonstrate the effectiveness and robustness of the proposed distance metric learning approach. The performance of our approach was compared with three classical metrics in the graph based semi-supervised learning framework.

Optimization of Micro Metal Injection Molding By Using Grey Relational Grade

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

Ibrahim, M. H. I.; Precision Process Research Group, Dept. of Mechanical and Materials Engineering, Faculty of Engineering, Universiti Kebangsaan Malaysia; Muhamad, N.

2011-01-17

Micro metal injection molding ({mu}MIM) which is a variant of MIM process is a promising method towards near net-shape of metallic micro components of complex geometry. In this paper, {mu}MIM is applied to produce 316L stainless steel micro components. Due to highly stringent characteristic of {mu}MIM properties, the study has been emphasized on optimization of process parameter where Taguchi method associated with Grey Relational Analysis (GRA) will be implemented as it represents novel approach towards investigation of multiple performance characteristics. Basic idea of GRA is to find a grey relational grade (GRG) which can be used for the optimization conversionmore » from multi objectives case which are density and strength to a single objective case. After considering the form 'the larger the better', results show that the injection time(D) is the most significant followed by injection pressure(A), holding time(E), mold temperature(C) and injection temperature(B). Analysis of variance (ANOVA) is also employed to strengthen the significant of each parameter involved in this study.« less

Adaptive Distance Metric Learning for Diffusion Tensor Image Segmentation

PubMed Central

Kong, Youyong; Wang, Defeng; Shi, Lin; Hui, Steve C. N.; Chu, Winnie C. W.

2014-01-01

High quality segmentation of diffusion tensor images (DTI) is of key interest in biomedical research and clinical application. In previous studies, most efforts have been made to construct predefined metrics for different DTI segmentation tasks. These methods require adequate prior knowledge and tuning parameters. To overcome these disadvantages, we proposed to automatically learn an adaptive distance metric by a graph based semi-supervised learning model for DTI segmentation. An original discriminative distance vector was first formulated by combining both geometry and orientation distances derived from diffusion tensors. The kernel metric over the original distance and labels of all voxels were then simultaneously optimized in a graph based semi-supervised learning approach. Finally, the optimization task was efficiently solved with an iterative gradient descent method to achieve the optimal solution. With our approach, an adaptive distance metric could be available for each specific segmentation task. Experiments on synthetic and real brain DTI datasets were performed to demonstrate the effectiveness and robustness of the proposed distance metric learning approach. The performance of our approach was compared with three classical metrics in the graph based semi-supervised learning framework. PMID:24651858

The optimization of high resolution topographic data for 1D hydrodynamic models

NASA Astrophysics Data System (ADS)

Ales, Ronovsky; Michal, Podhoranyi

2016-06-01

The main focus of our research presented in this paper is to optimize and use high resolution topographical data (HRTD) for hydrological modelling. Optimization of HRTD is done by generating adaptive mesh by measuring distance of coarse mesh and the surface of the dataset and adapting the mesh from the perspective of keeping the geometry as close to initial resolution as possible. Technique described in this paper enables computation of very accurate 1-D hydrodynamic models. In the paper, we use HEC-RAS software as a solver. For comparison, we have chosen the amount of generated cells/grid elements (in whole discretization domain and selected cross sections) with respect to preservation of the accuracy of the computational domain. Generation of the mesh for hydrodynamic modelling is strongly reliant on domain size and domain resolution. Topographical dataset used in this paper was created using LiDAR method and it captures 5.9km long section of a catchment of the river Olše. We studied crucial changes in topography for generated mesh. Assessment was done by commonly used statistical and visualization methods.

The optimization of high resolution topographic data for 1D hydrodynamic models

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

Ales, Ronovsky, E-mail: ales.ronovsky@vsb.cz; Michal, Podhoranyi

2016-06-08

The main focus of our research presented in this paper is to optimize and use high resolution topographical data (HRTD) for hydrological modelling. Optimization of HRTD is done by generating adaptive mesh by measuring distance of coarse mesh and the surface of the dataset and adapting the mesh from the perspective of keeping the geometry as close to initial resolution as possible. Technique described in this paper enables computation of very accurate 1-D hydrodynamic models. In the paper, we use HEC-RAS software as a solver. For comparison, we have chosen the amount of generated cells/grid elements (in whole discretization domainmore » and selected cross sections) with respect to preservation of the accuracy of the computational domain. Generation of the mesh for hydrodynamic modelling is strongly reliant on domain size and domain resolution. Topographical dataset used in this paper was created using LiDAR method and it captures 5.9km long section of a catchment of the river Olše. We studied crucial changes in topography for generated mesh. Assessment was done by commonly used statistical and visualization methods.« less

Innovative method to suppress local geometry distortions for fabrication of interdigitated electrode arrays with nano gaps

NASA Astrophysics Data System (ADS)

Partel, S.; Urban, G.

2016-03-01

In this paper we present a method to optimize the lithography process for the fabrication of interdigitated electrode arrays (IDA) for a lift-off free electrochemical biosensor. The biosensor is based on amperometric method to allow a signal amplification by redox cycling. We already demonstrated a method to fabricate IDAs with nano gaps with conventional mask aligner lithography and two subsequent deposition processes. By decreasing the distance down to the nanometer range the linewidth variation is becoming the most critical factor and can result in a short circuit of the electrodes. Therefore, the light propagation and the resist pattern of the mask aligner lithography process are simulated to optimize the lithography process. To optimize the outer finger structure assistant features (AsFe) were introduced. The AsFe allow an optimization of the intensity distribution at the electrode fingers. Hence, the periodicity is expanded and the outer structure of the IDA is practically a part of the periodic array. The better CD uniformity can be obtained by adding three assistant features which generate an equal intensity distributions for the complete finger pattern. Considering a mask optimization of the outer structures would also be feasible. However, due to the strong impact of the gap between mask and wafer at contact lithography it is not practicable. The better choice is to create the same intensity distribution for all finger structures. With the introduction of the assistant features large areas with electrode gap sizes in the sub 100 nm region are demonstrated.

A Monte Carlo method using octree structure in photon and electron transport

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

Ogawa, K.; Maeda, S.

Most of the early Monte Carlo calculations in medical physics were used to calculate absorbed dose distributions, and detector responses and efficiencies. Recently, data acquisition in Single Photon Emission CT (SPECT) has been simulated by a Monte Carlo method to evaluate scatter photons generated in a human body and a collimator. Monte Carlo simulations in SPECT data acquisition are generally based on the transport of photons only because the photons being simulated are low energy, and therefore the bremsstrahlung productions by the electrons generated are negligible. Since the transport calculation of photons without electrons is much simpler than that withmore » electrons, it is possible to accomplish the high-speed simulation in a simple object with one medium. Here, object description is important in performing the photon and/or electron transport using a Monte Carlo method efficiently. The authors propose a new description method using an octree representation of an object. Thus even if the boundaries of each medium are represented accurately, high-speed calculation of photon transport can be accomplished because the number of voxels is much fewer than that of the voxel-based approach which represents an object by a union of the voxels of the same size. This Monte Carlo code using the octree representation of an object first establishes the simulation geometry by reading octree string, which is produced by forming an octree structure from a set of serial sections for the object before the simulation; then it transports photons in the geometry. Using the code, if the user just prepares a set of serial sections for the object in which he or she wants to simulate photon trajectories, he or she can perform the simulation automatically using the suboptimal geometry simplified by the octree representation without forming the optimal geometry by handwriting.« less

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.

Acceleration of the Particle Swarm Optimization for Peierls-Nabarro modeling of dislocations in conventional and high-entropy alloys

NASA Astrophysics Data System (ADS)

Pei, Zongrui; Eisenbach, Markus

2017-06-01

Dislocations are among the most important defects in determining the mechanical properties of both conventional alloys and high-entropy alloys. The Peierls-Nabarro model supplies an efficient pathway to their geometries and mobility. The difficulty in solving the integro-differential Peierls-Nabarro equation is how to effectively avoid the local minima in the energy landscape of a dislocation core. Among the other methods to optimize the dislocation core structures, we choose the algorithm of Particle Swarm Optimization, an algorithm that simulates the social behaviors of organisms. By employing more particles (bigger swarm) and more iterative steps (allowing them to explore for longer time), the local minima can be effectively avoided. But this would require more computational cost. The advantage of this algorithm is that it is readily parallelized in modern high computing architecture. We demonstrate the performance of our parallelized algorithm scales linearly with the number of employed cores.

Near-optimal strategies for sub-decimeter satellite tracking with GPS

NASA Technical Reports Server (NTRS)

Yunck, Thomas P.; Wu, Sien-Chong; Wu, Jiun-Tsong

1986-01-01

Decimeter tracking of low Earth orbiters using differential Global Positioning System (GPS) techniques is discussed. A precisely known global network of GPS ground receivers and a receiver aboard the user satellite are needed, and all techniques simultaneously estimate the user and GPS satellite orbits. Strategies include a purely geometric, a fully dynamic, and a hybrid strategy. The last combines dynamic GPS solutions with a geometric user solution. Two powerful extensions of the hybrid strategy show the most promise. The first uses an optimized synthesis of dynamics and geometry in the user solution, while the second uses a gravity adjustment method to exploit data from repeat ground tracks. These techniques promise to deliver subdecimeter accuracy down to the lowest satellite altitudes.

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

Ma, Xiaoyao; Hall, Randall W.; Löffler, Frank

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methodsmore » and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.« less

Passive synthetic aperture radar imaging of ground moving targets

NASA Astrophysics Data System (ADS)

Wacks, Steven; Yazici, Birsen

2012-05-01

In this paper we present a method for imaging ground moving targets using passive synthetic aperture radar. A passive radar imaging system uses small, mobile receivers that do not radiate any energy. For these reasons, passive imaging systems result in signicant cost, manufacturing, and stealth advantages. The received signals are obtained by multiple airborne receivers collecting scattered waves due to illuminating sources of opportunity such as commercial television, radio, and cell phone towers. We describe a novel forward model and a corresponding ltered-backprojection type image reconstruction method combined with entropy optimization. Our method determines the location and velocity of multiple targets moving at dierent velocities. Furthermore, it can accommodate arbitrary imaging geometries. we present numerical simulations to verify the imaging method.

RIACS

NASA Technical Reports Server (NTRS)

Oliger, Joseph

1997-01-01

Topics considered include: high-performance computing; cognitive and perceptual prostheses (computational aids designed to leverage human abilities); autonomous systems. Also included: development of a 3D unstructured grid code based on a finite volume formulation and applied to the Navier-stokes equations; Cartesian grid methods for complex geometry; multigrid methods for solving elliptic problems on unstructured grids; algebraic non-overlapping domain decomposition methods for compressible fluid flow problems on unstructured meshes; numerical methods for the compressible navier-stokes equations with application to aerodynamic flows; research in aerodynamic shape optimization; S-HARP: a parallel dynamic spectral partitioner; numerical schemes for the Hamilton-Jacobi and level set equations on triangulated domains; application of high-order shock capturing schemes to direct simulation of turbulence; multicast technology; network testbeds; supercomputer consolidation project.

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.

Hybrid optimization and Bayesian inference techniques for a non-smooth radiation detection problem

DOE PAGES

Stefanescu, Razvan; Schmidt, Kathleen; Hite, Jason; ...

2016-12-12

In this paper, we propose several algorithms to recover the location and intensity of a radiation source located in a simulated 250 × 180 m block of an urban center based on synthetic measurements. Radioactive decay and detection are Poisson random processes, so we employ likelihood functions based on this distribution. Owing to the domain geometry and the proposed response model, the negative logarithm of the likelihood is only piecewise continuous differentiable, and it has multiple local minima. To address these difficulties, we investigate three hybrid algorithms composed of mixed optimization techniques. For global optimization, we consider simulated annealing, particlemore » swarm, and genetic algorithm, which rely solely on objective function evaluations; that is, they do not evaluate the gradient in the objective function. By employing early stopping criteria for the global optimization methods, a pseudo-optimum point is obtained. This is subsequently utilized as the initial value by the deterministic implicit filtering method, which is able to find local extrema in non-smooth functions, to finish the search in a narrow domain. These new hybrid techniques, combining global optimization and implicit filtering address, difficulties associated with the non-smooth response, and their performances, are shown to significantly decrease the computational time over the global optimization methods. To quantify uncertainties associated with the source location and intensity, we employ the delayed rejection adaptive Metropolis and DiffeRential Evolution Adaptive Metropolis algorithms. Finally, marginal densities of the source properties are obtained, and the means of the chains compare accurately with the estimates produced by the hybrid algorithms.« less

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 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.