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.

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.

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

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.

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.

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.

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

NASA Astrophysics Data System (ADS)

Foley, Jonathan J.; Mazziotti, David A.

2010-10-01

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

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

DTIC Science & Technology

2007-07-01

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

Automated Generation of Finite-Element Meshes for Aircraft Conceptual Design

NASA Technical Reports Server (NTRS)

Li, Wu; Robinson, Jay

2016-01-01

This paper presents a novel approach for automated generation of fully connected finite-element meshes for all internal structural components and skins of a given wing-body geometry model, controlled by a few conceptual-level structural layout parameters. Internal structural components include spars, ribs, frames, and bulkheads. Structural layout parameters include spar/rib locations in wing chordwise/spanwise direction and frame/bulkhead locations in longitudinal direction. A simple shell thickness optimization problem with two load conditions is used to verify versatility and robustness of the automated meshing process. The automation process is implemented in ModelCenter starting from an OpenVSP geometry and ending with a NASTRAN 200 solution. One subsonic configuration and one supersonic configuration are used for numerical verification. Two different structural layouts are constructed for each configuration and five finite-element meshes of different sizes are generated for each layout. The paper includes various comparisons of solutions of 20 thickness optimization problems, as well as discussions on how the optimal solutions are affected by the stress constraint bound and the initial guess of design variables.

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

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.

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

PubMed Central

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

2017-01-01

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

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.

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.

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.

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

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.

Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

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

Kaur, Prabhjot, E-mail: prabhphysics@gmail.com; Sachdeva, Ritika; Singh, Sukhwinder

2016-05-23

The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

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.

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

PubMed

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

2016-07-26

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

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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.

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

PubMed

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

2003-11-26

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

Enabling Rapid and Robust Structural Analysis During Conceptual Design

NASA Technical Reports Server (NTRS)

Eldred, Lloyd B.; Padula, Sharon L.; Li, Wu

2015-01-01

This paper describes a multi-year effort to add a structural analysis subprocess to a supersonic aircraft conceptual design process. The desired capabilities include parametric geometry, automatic finite element mesh generation, static and aeroelastic analysis, and structural sizing. The paper discusses implementation details of the new subprocess, captures lessons learned, and suggests future improvements. The subprocess quickly compares concepts and robustly handles large changes in wing or fuselage geometry. The subprocess can rank concepts with regard to their structural feasibility and can identify promising regions of the design space. The automated structural analysis subprocess is deemed robust and rapid enough to be included in multidisciplinary conceptual design and optimization studies.

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.

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.

Evolving random fractal Cantor superlattices for the infrared using a genetic algorithm

PubMed Central

Bossard, Jeremy A.; Lin, Lan; Werner, Douglas H.

2016-01-01

Ordered and chaotic superlattices have been identified in Nature that give rise to a variety of colours reflected by the skin of various organisms. In particular, organisms such as silvery fish possess superlattices that reflect a broad range of light from the visible to the UV. Such superlattices have previously been identified as ‘chaotic’, but we propose that apparent ‘chaotic’ natural structures, which have been previously modelled as completely random structures, should have an underlying fractal geometry. Fractal geometry, often described as the geometry of Nature, can be used to mimic structures found in Nature, but deterministic fractals produce structures that are too ‘perfect’ to appear natural. Introducing variability into fractals produces structures that appear more natural. We suggest that the ‘chaotic’ (purely random) superlattices identified in Nature are more accurately modelled by multi-generator fractals. Furthermore, we introduce fractal random Cantor bars as a candidate for generating both ordered and ‘chaotic’ superlattices, such as the ones found in silvery fish. A genetic algorithm is used to evolve optimal fractal random Cantor bars with multiple generators targeting several desired optical functions in the mid-infrared and the near-infrared. We present optimized superlattices demonstrating broadband reflection as well as single and multiple pass bands in the near-infrared regime. PMID:26763335

A programing system for research and applications in structural optimization

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, J.; Rogers, J. L., Jr.

1981-01-01

The flexibility necessary for such diverse utilizations is achieved by combining, in a modular manner, a state-of-the-art optimization program, a production level structural analysis program, and user supplied and problem dependent interface programs. Standard utility capabilities in modern computer operating systems are used to integrate these programs. This approach results in flexibility of the optimization procedure organization and versatility in the formulation of constraints and design variables. Features shown in numerical examples include: variability of structural layout and overall shape geometry, static strength and stiffness constraints, local buckling failure, and vibration constraints.

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.

Finite Element Based HWB Centerbody Structural Optimization and Weight Prediction

NASA Technical Reports Server (NTRS)

Gern, Frank H.

2012-01-01

This paper describes a scalable structural model suitable for Hybrid Wing Body (HWB) centerbody analysis and optimization. The geometry of the centerbody and primary wing structure is based on a Vehicle Sketch Pad (VSP) surface model of the aircraft and a FLOPS compatible parameterization of the centerbody. Structural analysis, optimization, and weight calculation are based on a Nastran finite element model of the primary HWB structural components, featuring centerbody, mid section, and outboard wing. Different centerbody designs like single bay or multi-bay options are analyzed and weight calculations are compared to current FLOPS results. For proper structural sizing and weight estimation, internal pressure and maneuver flight loads are applied. Results are presented for aerodynamic loads, deformations, and centerbody weight.

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.

The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

PubMed

Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

2006-10-01

A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

Adaptable structural synthesis using advanced analysis and optimization coupled by a computer operating system

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, J.; Bhat, R. B.

1979-01-01

A finite element program is linked with a general purpose optimization program in a 'programing system' which includes user supplied codes that contain problem dependent formulations of the design variables, objective function and constraints. The result is a system adaptable to a wide spectrum of structural optimization problems. In a sample of numerical examples, the design variables are the cross-sectional dimensions and the parameters of overall shape geometry, constraints are applied to stresses, displacements, buckling and vibration characteristics, and structural mass is the objective function. Thin-walled, built-up structures and frameworks are included in the sample. Details of the system organization and characteristics of the component programs are given.

Starting geometry creation and design method for freeform optics.

PubMed

Bauer, Aaron; Schiesser, Eric M; Rolland, Jannick P

2018-05-01

We describe a method for designing freeform optics based on the aberration theory of freeform surfaces that guides the development of a taxonomy of starting-point geometries with an emphasis on manufacturability. An unconventional approach to the optimization of these starting designs wherein the rotationally invariant 3rd-order aberrations are left uncorrected prior to unobscuring the system is shown to be effective. The optimal starting-point geometry is created for an F/3, 200 mm aperture-class three-mirror imager and is fully optimized using a novel step-by-step method over a 4 × 4 degree field-of-view to exemplify the design method. We then optimize an alternative starting-point geometry that is common in the literature but was quantified here as a sub-optimal candidate for optimization with freeform surfaces. A comparison of the optimized geometries shows the performance of the optimal geometry is at least 16× better, which underscores the importance of the geometry when designing freeform optics.

Probabilistic Structural Analysis of SSME Turbopump Blades: Probabilistic Geometry Effects

NASA Technical Reports Server (NTRS)

Nagpal, V. K.

1985-01-01

A probabilistic study was initiated to evaluate the precisions of the geometric and material properties tolerances on the structural response of turbopump blades. To complete this study, a number of important probabilistic variables were identified which are conceived to affect the structural response of the blade. In addition, a methodology was developed to statistically quantify the influence of these probabilistic variables in an optimized way. The identified variables include random geometric and material properties perturbations, different loadings and a probabilistic combination of these loadings. Influences of these probabilistic variables are planned to be quantified by evaluating the blade structural response. Studies of the geometric perturbations were conducted for a flat plate geometry as well as for a space shuttle main engine blade geometry using a special purpose code which uses the finite element approach. Analyses indicate that the variances of the perturbations about given mean values have significant influence on the response.

Structural Tailoring of Advanced Turboprops (STAT). Theoretical manual

NASA Technical Reports Server (NTRS)

Brown, K. W.

1992-01-01

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

Structural Tailoring of Advanced Turboprops (STAT). Theoretical manual

NASA Astrophysics Data System (ADS)

Brown, K. W.

1992-10-01

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

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).

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.

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.

Structural efficiency studies of corrugated compression panels with curved caps and beaded webs

NASA Technical Reports Server (NTRS)

Davis, R. C.; Mills, C. T.; Prabhakaran, R.; Jackson, L. R.

1984-01-01

Curved cross-sectional elements are employed in structural concepts for minimum-mass compression panels. Corrugated panel concepts with curved caps and beaded webs are optimized by using a nonlinear mathematical programming procedure and a rigorous buckling analysis. These panel geometries are shown to have superior structural efficiencies compared with known concepts published in the literature. Fabrication of these efficient corrugation concepts became possible by advances made in the art of superplastically forming of metals. Results of the mass optimization studies of the concepts are presented as structural efficiency charts for axial compression.

Structural Tailoring of Advanced Turboprops (STAT)

NASA Technical Reports Server (NTRS)

Brown, Kenneth W.

1988-01-01

This interim report describes the progress achieved in the structural Tailoring of Advanced Turboprops (STAT) program which was developed to perform numerical optimizations on highly swept propfan blades. The optimization procedure seeks to minimize an objective function, defined as either direct operating cost or aeroelastic differences between a blade and its scaled model, by tuning internal and external geometry variables that must satisfy realistic blade design constraints. This report provides a detailed description of the input, optimization procedures, approximate analyses and refined analyses, as well as validation test cases for the STAT program. In addition, conclusions and recommendations are summarized.

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.

Optimization of hierarchical structure and nanoscale-enabled plasmonic refraction for window electrodes in photovoltaics.

PubMed

Han, Bing; Peng, Qiang; Li, Ruopeng; Rong, Qikun; Ding, Yang; Akinoglu, Eser Metin; Wu, Xueyuan; Wang, Xin; Lu, Xubing; Wang, Qianming; Zhou, Guofu; Liu, Jun-Ming; Ren, Zhifeng; Giersig, Michael; Herczynski, Andrzej; Kempa, Krzysztof; Gao, Jinwei

2016-09-26

An ideal network window electrode for photovoltaic applications should provide an optimal surface coverage, a uniform current density into and/or from a substrate, and a minimum of the overall resistance for a given shading ratio. Here we show that metallic networks with quasi-fractal structure provides a near-perfect practical realization of such an ideal electrode. We find that a leaf venation network, which possesses key characteristics of the optimal structure, indeed outperforms other networks. We further show that elements of hierarchal topology, rather than details of the branching geometry, are of primary importance in optimizing the networks, and demonstrate this experimentally on five model artificial hierarchical networks of varied levels of complexity. In addition to these structural effects, networks containing nanowires are shown to acquire transparency exceeding the geometric constraint due to the plasmonic refraction.

A programing system for research and applications in structural optimization

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, J.; Rogers, J. L., Jr.

1981-01-01

The paper describes a computer programming system designed to be used for methodology research as well as applications in structural optimization. The flexibility necessary for such diverse utilizations is achieved by combining, in a modular manner, a state-of-the-art optimization program, a production level structural analysis program, and user supplied and problem dependent interface programs. Standard utility capabilities existing in modern computer operating systems are used to integrate these programs. This approach results in flexibility of the optimization procedure organization and versatility in the formulation of contraints and design variables. Features shown in numerical examples include: (1) variability of structural layout and overall shape geometry, (2) static strength and stiffness constraints, (3) local buckling failure, and (4) vibration constraints. The paper concludes with a review of the further development trends of this programing system.

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%.

Optimal packing size of non-ligated CdSe nanoclusters for microstructure synthesis

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

Tefera, Anteneh G.; Mochena, Mogus D.; Johnson, Elijah

2014-09-14

Structural and electrostatic properties of nanoclusters of CdSe of diameter 1–2 nm are studied with first principle calculations to determine the optimal size for synthesizing microstructures. Based on robustness of the core structure, i.e., the retention of tetrahedral geometry, hexagonal ring structure, and overall wu{sup ¨}rtzite structure to surface relaxations, we conclude that nanoclusters of ~2 nm diameter are the best candidates to form a dense microstructure with minimal interstitial space. Se-terminated surfaces retain a zigzag structure as Se atoms are pulled out and Cd atoms are pulled in due to relaxation, therefore, are best suited for inter-nanocluster formations.

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

NASA Astrophysics Data System (ADS)

Villanueva Perez, Carlos Hernan

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

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.

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.

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.

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.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters.

PubMed

Singh, Raman K; Iwasa, Takeshi; Taketsugu, Tetsuya

2018-05-25

A long-range corrected density functional theory (LC-DFT) was applied to study the geometric structures, relative stabilities, electronic structures, reactivity descriptors and magnetic properties of the bimetallic NiCu n -1 and Ni 2 Cu n -2 (n = 3-13) clusters, obtained by doping one or two Ni atoms to the lowest energy structures of Cu n , followed by geometry optimizations. The optimized geometries revealed that the lowest energy structures of the NiCu n -1 and Ni 2 Cu n -2 clusters favor the Ni atom(s) situated at the most highly coordinated position of the host copper clusters. The averaged binding energy, the fragmentation energies and the second-order energy differences signified that the Ni doped clusters can continue to gain an energy during the growth process. The electronic structures revealed that the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of the LC-DFT are reliable and can be used to predict the vertical ionization potential and the vertical electron affinity of the systems. The reactivity descriptors such as the chemical potential, chemical hardness and electrophilic power, and the reactivity principle such as the minimum polarizability principle are operative for characterizing and rationalizing the electronic structures of these clusters. Moreover, doping of Ni atoms into the copper clusters carry most of the total spin magnetic moment. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

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.

Morphological optimization for access to dual oxidants in biofilms

PubMed Central

Kempes, Christopher P.; Okegbe, Chinweike; Mears-Clarke, Zwoisaint; Follows, Michael J.; Dietrich, Lars E. P.

2014-01-01

A major theme driving research in biology is the relationship between form and function. In particular, a longstanding goal has been to understand how the evolution of multicellularity conferred fitness advantages. Here we show that biofilms of the bacterium Pseudomonas aeruginosa produce structures that maximize cellular reproduction. Specifically, we develop a mathematical model of resource availability and metabolic response within colony features. This analysis accurately predicts the measured distribution of two types of electron acceptors: oxygen, which is available from the atmosphere, and phenazines, redox-active antibiotics produced by the bacterium. Using this model, we demonstrate that the geometry of colony structures is optimal with respect to growth efficiency. Because our model is based on resource dynamics, we also can anticipate shifts in feature geometry based on changes to the availability of electron acceptors, including variations in the external availability of oxygen and genetic manipulation that renders the cells incapable of phenazine production. PMID:24335705

Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives

NASA Astrophysics Data System (ADS)

Jin, R. Y.; Sun, X. H.; Liu, Y. F.; Long, W.; Chen, B.; Shen, S. Q.; Ma, H. X.

2016-01-01

Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, 1H NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z = 4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii.

Polarization control in flexible interference lithography for nano-patterning of different photonic structures with optimized contrast.

PubMed

He, Jianfang; Fang, Xiaohui; Lin, Yuanhai; Zhang, Xinping

2015-05-04

Half-wave plates were introduced into an interference-lithography scheme consisting of three fibers that were arranged into a rectangular triangle. Such a flexible and compact geometry allows convenient tuning of the polarizations of both the UV laser source and each branch arm. This not only enables optimization of the contrast of the produced photonic structures with expected square lattices, but also multiplies the nano-patterning functions of a fixed design of fiber-based interference lithography. The patterns of the photonic structures can be thus tuned simply by rotating a half-wave plate.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Optimization of hierarchical structure and nanoscale-enabled plasmonic refraction for window electrodes in photovoltaics

PubMed Central

Han, Bing; Peng, Qiang; Li, Ruopeng; Rong, Qikun; Ding, Yang; Akinoglu, Eser Metin; Wu, Xueyuan; Wang, Xin; Lu, Xubing; Wang, Qianming; Zhou, Guofu; Liu, Jun-Ming; Ren, Zhifeng; Giersig, Michael; Herczynski, Andrzej; Kempa, Krzysztof; Gao, Jinwei

2016-01-01

An ideal network window electrode for photovoltaic applications should provide an optimal surface coverage, a uniform current density into and/or from a substrate, and a minimum of the overall resistance for a given shading ratio. Here we show that metallic networks with quasi-fractal structure provides a near-perfect practical realization of such an ideal electrode. We find that a leaf venation network, which possesses key characteristics of the optimal structure, indeed outperforms other networks. We further show that elements of hierarchal topology, rather than details of the branching geometry, are of primary importance in optimizing the networks, and demonstrate this experimentally on five model artificial hierarchical networks of varied levels of complexity. In addition to these structural effects, networks containing nanowires are shown to acquire transparency exceeding the geometric constraint due to the plasmonic refraction. PMID:27667099

Control of minimum member size in parameter-free structural shape optimization by a medial axis approximation

NASA Astrophysics Data System (ADS)

Schmitt, Oliver; Steinmann, Paul

2018-06-01

We introduce a manufacturing constraint for controlling the minimum member size in structural shape optimization problems, which is for example of interest for components fabricated in a molding process. In a parameter-free approach, whereby the coordinates of the FE boundary nodes are used as design variables, the challenging task is to find a generally valid definition for the thickness of non-parametric geometries in terms of their boundary nodes. Therefore we use the medial axis, which is the union of all points with at least two closest points on the boundary of the domain. Since the effort for the exact computation of the medial axis of geometries given by their FE discretization highly increases with the number of surface elements we use the distance function instead to approximate the medial axis by a cloud of points. The approximation is demonstrated on three 2D examples. Moreover, the formulation of a minimum thickness constraint is applied to a sensitivity-based shape optimization problem of one 2D and one 3D model.

Control of minimum member size in parameter-free structural shape optimization by a medial axis approximation

NASA Astrophysics Data System (ADS)

Schmitt, Oliver; Steinmann, Paul

2017-09-01

We introduce a manufacturing constraint for controlling the minimum member size in structural shape optimization problems, which is for example of interest for components fabricated in a molding process. In a parameter-free approach, whereby the coordinates of the FE boundary nodes are used as design variables, the challenging task is to find a generally valid definition for the thickness of non-parametric geometries in terms of their boundary nodes. Therefore we use the medial axis, which is the union of all points with at least two closest points on the boundary of the domain. Since the effort for the exact computation of the medial axis of geometries given by their FE discretization highly increases with the number of surface elements we use the distance function instead to approximate the medial axis by a cloud of points. The approximation is demonstrated on three 2D examples. Moreover, the formulation of a minimum thickness constraint is applied to a sensitivity-based shape optimization problem of one 2D and one 3D model.

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.

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.

Simultaneous optimization of micro-heliostat geometry and field layout using a genetic algorithm

NASA Astrophysics Data System (ADS)

Lazardjani, Mani Yousefpour; Kronhardt, Valentina; Dikta, Gerhard; Göttsche, Joachim

2016-05-01

A new optimization tool for micro-heliostat (MH) geometry and field layout is presented. The method intends simultaneous performance improvement and cost reduction through iteration of heliostat geometry and field layout parameters. This tool was developed primarily for the optimization of a novel micro-heliostat concept, which was developed at Solar-Institut Jülich (SIJ). However, the underlying approach for the optimization can be used for any heliostat type. During the optimization the performance is calculated using the ray-tracing tool SolCal. The costs of the heliostats are calculated by use of a detailed cost function. A genetic algorithm is used to change heliostat geometry and field layout in an iterative process. Starting from an initial setup, the optimization tool generates several configurations of heliostat geometries and field layouts. For each configuration a cost-performance ratio is calculated. Based on that, the best geometry and field layout can be selected in each optimization step. In order to find the best configuration, this step is repeated until no significant improvement in the results is observed.

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.

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.

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.

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.

Revised Atomistic Models of the Crystal Structure of C-S-H with high C/S Ratio

NASA Astrophysics Data System (ADS)

Kovačević, Goran; Nicoleau, Luc; Nonat, André; Veryazov, Valera

2016-09-01

The atomic structure of calcium-silicate-hydrate (C1.67-S-Hx) has been studied. Atomistic C-S-H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the different structures. An extensive set of periodic structures of C-S-H with variation of water content was created, and then optimized using molecular dynamics with reactive force field ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C-S-H. The new geometries of C-S-H, reported in this paper, show lower relative energy with respect to the geometries from the original definition of C-S-H models. Model that corresponds to calcium enriched tobermorite structure has the lowest relative energy and the density closest to the experimental values.

Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations

NASA Astrophysics Data System (ADS)

Vedula, Ravi Pramod; Mehrotra, Saumitra; Kubis, Tillmann; Povolotskyi, Michael; Klimeck, Gerhard; Strachan, Alejandro

2015-05-01

We use first principles simulations to engineer Ge nanofins for maximum hole mobility by controlling strain tri-axially through nano-patterning. Large-scale molecular dynamics predict fully relaxed, atomic structures for experimentally achievable nanofins, and orthogonal tight binding is used to obtain the corresponding electronic structure. Hole transport properties are then obtained via a linearized Boltzmann formalism. This approach explicitly accounts for free surfaces and associated strain relaxation as well as strain gradients which are critical for quantitative predictions in nanoscale structures. We show that the transverse strain relaxation resulting from the reduction in the aspect ratio of the fins leads to a significant enhancement in phonon limited hole mobility (7× over unstrained, bulk Ge, and 3.5× over biaxially strained Ge). Maximum enhancement is achieved by reducing the width to be approximately 1.5 times the height and further reduction in width does not result in additional gains. These results indicate significant room for improvement over current-generation Ge nanofins, provide geometrical guidelines to design optimized geometries and insight into the physics behind the significant mobility enhancement.

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.

Design of a high power TM01 mode launcher optimized for manufacturing by milling

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

Dal Forno, Massimo

2016-12-15

Recent research on high-gradient rf acceleration found that hard metals, such as hard copper and hard copper-silver, have lower breakdown rate than soft metals. Traditional high-gradient accelerating structures are manufactured with parts joined by high-temperature brazing. The high temperature used in brazing makes the metal soft; therefore, this process cannot be used to manufacture structures out of hard metal alloys. In order to build the structure with hard metals, the components must be designed for joining without high-temperature brazing. One method is to build the accelerating structures out of two halves, and join them by using a low-temperature technique, atmore » the symmetry plane along the beam axis. The structure has input and output rf power couplers. We use a TM01 mode launcher as a rf power coupler, which was introduced during the Next Linear Collider (NLC) work. The part of the mode launcher will be built in each half of the structure. This paper presents a novel geometry of a mode launcher, optimized for manufacturing by milling. The coupler was designed for the CERN CLIC working frequency f = 11.9942 GHz; the same geometry can be scaled to any other frequency.« less

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.

An optimal structure for a 34-meter millimeter-wave center-fed BWG antenna: The Cross-Box concept

NASA Technical Reports Server (NTRS)

Chuang, K. L.

1988-01-01

An approach to the design of the planned NASA/JPL 34 m elevation-over-azimuth (Az-El) antenna structure at the Venus site (DSS-13) is presented. The antenna structural configuration accommodates a large (2.44 m) beam waveguide (BWG) tube centrally routed through the reflector-alidade structure, an elevation wheel design, and an optimal structural geometry. The design encompasses a cross-box elevation wheel-reflector base substructure that preserves homology while satisfying many constraints, such as structure weight, surface tolerance, stresses, natural frequency, and various functional constraints. The functional requirements are set to ensure that microwave performance at millimeter wavelengths is adequate. The cross-box configuration was modeled, optimized, and found to satisfy all DSN HEF baseline antenna specifications. In addition, the structure design was conceptualized and analyzed with an emphasis on preserving the structure envelope and keeping modifications relative to the HEF antennas to a minimum, thus enabling the transferability of the BWG technology for future retrofitting. Good performance results were obtained.

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.

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

Postprocessing of docked protein-ligand complexes using implicit solvation models.

PubMed

Lindström, Anton; Edvinsson, Lotta; Johansson, Andreas; Andersson, C David; Andersson, Ida E; Raubacher, Florian; Linusson, Anna

2011-02-28

Molecular docking plays an important role in drug discovery as a tool for the structure-based design of small organic ligands for macromolecules. Possible applications of docking are identification of the bioactive conformation of a protein-ligand complex and the ranking of different ligands with respect to their strength of binding to a particular target. We have investigated the effect of implicit water on the postprocessing of binding poses generated by molecular docking using MM-PB/GB-SA (molecular mechanics Poisson-Boltzmann and generalized Born surface area) methodology. The investigation was divided into three parts: geometry optimization, pose selection, and estimation of the relative binding energies of docked protein-ligand complexes. Appropriate geometry optimization afforded more accurate binding poses for 20% of the complexes investigated. The time required for this step was greatly reduced by minimizing the energy of the binding site using GB solvation models rather than minimizing the entire complex using the PB model. By optimizing the geometries of docking poses using the GB(HCT+SA) model then calculating their free energies of binding using the PB implicit solvent model, binding poses similar to those observed in crystal structures were obtained. Rescoring of these poses according to their calculated binding energies resulted in improved correlations with experimental binding data. These correlations could be further improved by applying the postprocessing to several of the most highly ranked poses rather than focusing exclusively on the top-scored pose. The postprocessing protocol was successfully applied to the analysis of a set of Factor Xa inhibitors and a set of glycopeptide ligands for the class II major histocompatibility complex (MHC) A(q) protein. These results indicate that the protocol for the postprocessing of docked protein-ligand complexes developed in this paper may be generally useful for structure-based design in drug discovery.

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.

Optimal sensor placement for active guided wave interrogation of complex metallic components

NASA Astrophysics Data System (ADS)

Coelho, Clyde K.; Kim, Seung Bum; Chattopadhyay, Aditi

2011-04-01

With research in structural health monitoring (SHM) moving towards increasingly complex structures for damage interrogation, the placement of sensors is becoming a key issue in the performance of the damage detection methodologies. For ultrasonic wave based approaches, this is especially important because of the sensitivity of the travelling Lamb waves to material properties, geometry and boundary conditions that may obscure the presence of damage if they are not taken into account during sensor placement. The framework proposed in this paper defines a sensing region for a pair of piezoelectric transducers in a pitch-catch damage detection approach by taking into account the material attenuation and probability of false alarm. Using information about the region interrogated by a sensoractuator pair, a simulated annealing optimization framework was implemented in order to place sensors on complex metallic geometries such that a selected minimum damage type and size could be detected with an acceptable probability of false alarm anywhere on the structure. This approach was demonstrated on a lug joint to detect a crack and on a large Naval SHM test bed and resulted in a placement of sensors that was able to interrogate all parts of the structure using the minimum number of transducers.

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.

SpaRibs Geometry Parameterization for Wings with Multiple Sections using Single Design

NASA Technical Reports Server (NTRS)

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

2017-01-01

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

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

PubMed

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

2016-07-29

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

Suborbital spaceplane optimization using non-stationary Gaussian processes

NASA Astrophysics Data System (ADS)

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

2014-10-01

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

Optimized bio-inspired stiffening design for an engine nacelle.

PubMed

Lazo, Neil; Vodenitcharova, Tania; Hoffman, Mark

2015-11-04

Structural efficiency is a common engineering goal in which an ideal solution provides a structure with optimized performance at minimized weight, with consideration of material mechanical properties, structural geometry, and manufacturability. This study aims to address this goal in developing high performance lightweight, stiff mechanical components by creating an optimized design from a biologically-inspired template. The approach is implemented on the optimization of rib stiffeners along an aircraft engine nacelle. The helical and angled arrangements of cellulose fibres in plants were chosen as the bio-inspired template. Optimization of total displacement and weight was carried out using a genetic algorithm (GA) coupled with finite element analysis. Iterations showed a gradual convergence in normalized fitness. Displacement was given higher emphasis in optimization, thus the GA optimization tended towards individual designs with weights near the mass constraint. Dominant features of the resulting designs were helical ribs with rectangular cross-sections having large height-to-width ratio. Displacement reduction was at 73% as compared to an unreinforced nacelle, and is attributed to the geometric features and layout of the stiffeners, while mass is maintained within the constraint.

Multiobjective Topology Optimization of Energy Absorbing Materials

DTIC Science & Technology

2015-08-01

absorbing liner for equestrian helmets. Part I: layered foam liner . Mater Des 30(9):3405–3413 Sethian J, Wiegmann A (2000) Structural boundary design via...Army Research Laboratory Wildman RA, Weile DS (2007) Geometry reconstruction of conduct- ing cylinders using genetic programming. IEEE Trans Antennas

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

PubMed

Kopsch, Thomas; Murnane, Darragh; Symons, Digby

2016-11-01

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

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.

Wing optimization for space shuttle orbiter vehicles

NASA Technical Reports Server (NTRS)

Surber, T. E.; Bornemann, W. E.; Miller, W. D.

1972-01-01

The results were presented of a parametric study performed to determine the optimum wing geometry for a proposed space shuttle orbiter. The results of the study establish the minimum weight wing for a series of wing-fuselage combinations subject to constraints on aerodynamic heating, wing trailing edge sweep, and wing over-hang. The study consists of a generalized design evaluation which has the flexibility of arbitrarily varying those wing parameters which influence the vehicle system design and its performance. The study is structured to allow inputs of aerodynamic, weight, aerothermal, structural and material data in a general form so that the influence of these parameters on the design optimization process can be isolated and identified. This procedure displays the sensitivity of the system design of variations in wing geometry. The parameters of interest are varied in a prescribed fashion on a selected fuselage and the effect on the total vehicle weight is determined. The primary variables investigated are: wing loading, aspect ratio, leading edge sweep, thickness ratio, and taper ratio.

Modeling dispersive coupling and losses of localized optical and mechanical modes in optomechanical crystals

NASA Astrophysics Data System (ADS)

Eichenfield, Matt; Chan, Jasper; Safavi-Naeini, Amir H.; Vahala, Kerry J.; Painter, Oskar

2009-10-01

Periodically structured materials can sustain both optical and mechanical excitations which are tailored by the geometry. Here we analyze the properties of dispersively coupled planar photonic and phononic crystals: optomechanical crystals. In particular, the properties of co-resonant optical and mechanical cavities in quasi-1D (patterned nanobeam) and quasi-2D (patterned membrane) geometries are studied. It is shown that the mechanical Q and optomechanical coupling in these structures can vary by many orders of magnitude with modest changes in geometry. An intuitive picture is developed based upon a perturbation theory for shifting material boundaries that allows the optomechanical properties to be designed and optimized. Several designs are presented with mechanical frequency ~ 1-10 GHz, optical Q-factor Qo > 10^7, motional masses meff 100 femtograms, optomechanical coupling length LOM < 5 microns, and a radiation-limited mechanical Q-factor Qm > 10^7.

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.

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

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.

Parametric design and gridding through relational geometry

NASA Technical Reports Server (NTRS)

Letcher, John S., Jr.; Shook, D. Michael

1995-01-01

Relational Geometric Synthesis (RGS) is a new logical framework for building up precise definitions of complex geometric models from points, curves, surfaces and solids. RGS achieves unprecedented design flexibility by supporting a rich variety of useful curve and surface entities. During the design process, many qualitative and quantitative relationships between elementary objects may be captured and retained in a data structure equivalent to a directed graph, such that they can be utilized for automatically updating the complete model geometry following changes in the shape or location of an underlying object. Capture of relationships enables many new possibilities for parametric variations and optimization. Examples are given of panelization applications for submarines, sailing yachts, offshore structures, and propellers.

Structural tailoring of advanced turboprops

NASA Technical Reports Server (NTRS)

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

1988-01-01

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

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.

Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: a tautomer generator program.

PubMed

Harańczyk, Maciej; Gutowski, Maciej

2007-01-01

We describe a procedure of finding low-energy tautomers of a molecule. The procedure consists of (i) combinatorial generation of a library of tautomers, (ii) screening based on the results of geometry optimization of initial structures performed at the density functional level of theory, and (iii) final refinement of geometry for the top hits at the second-order Möller-Plesset level of theory followed by single-point energy calculations at the coupled cluster level of theory with single, double, and perturbative triple excitations. The library of initial structures of various tautomers is generated with TauTGen, a tautomer generator program. The procedure proved to be successful for these molecular systems for which common chemical knowledge had not been sufficient to predict the most stable structures.

Interactive High-Relief Reconstruction for Organic and Double-Sided Objects from a Photo.

PubMed

Yeh, Chih-Kuo; Huang, Shi-Yang; Jayaraman, Pradeep Kumar; Fu, Chi-Wing; Lee, Tong-Yee

2017-07-01

We introduce an interactive user-driven method to reconstruct high-relief 3D geometry from a single photo. Particularly, we consider two novel but challenging reconstruction issues: i) common non-rigid objects whose shapes are organic rather than polyhedral/symmetric, and ii) double-sided structures, where front and back sides of some curvy object parts are revealed simultaneously on image. To address these issues, we develop a three-stage computational pipeline. First, we construct a 2.5D model from the input image by user-driven segmentation, automatic layering, and region completion, handling three common types of occlusion. Second, users can interactively mark-up slope and curvature cues on the image to guide our constrained optimization model to inflate and lift up the image layers. We provide real-time preview of the inflated geometry to allow interactive editing. Third, we stitch and optimize the inflated layers to produce a high-relief 3D model. Compared to previous work, we can generate high-relief geometry with large viewing angles, handle complex organic objects with multiple occluded regions and varying shape profiles, and reconstruct objects with double-sided structures. Lastly, we demonstrate the applicability of our method on a wide variety of input images with human, animals, flowers, etc.

Seismic Characterizations of Fractures: Dynamic Diagnostics

NASA Astrophysics Data System (ADS)

Pyrak-Nolte, L. J.

2017-12-01

Fracture geometry controls fluid flow in a fracture, affects mechanical stability and influences energy partitioning that affects wave scattering. Our ability to detect and monitor fracture evolution is controlled by the frequency of the signal used to probe a fracture system, i.e. frequency selects the scales. No matter the frequency chosen, some set of discontinuities will be optimal for detection because different wavelengths sample different subsets of fractures. The select subset of fractures is based on the stiffness of the fractures which in turn is linked to fluid flow. A goal is obtaining information from scales outside the optimal detection regime. Fracture geometry trajectories are a potential approach to drive a fracture system across observation scales, i.e. moving systems between effective medium and scattering regimes. Dynamic trajectories (such as perturbing stress, fluid pressure, chemical alteration, etc.) can be used to perturb fracture geometry to enhance scattering or give rise to discrete modes that are intimately related to the micro-structural evolution of a fracture. However, identification of these signal features will require methods for identifying these micro-structural signatures in complicated scattered fields. Acknowledgment: This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Geosciences Research Program under Award Number (DE-FG02-09ER16022).

Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors.

PubMed

Kuhnert, Maren; Köster, Helene; Bartholomäus, Ruben; Park, Ah Young; Shahim, Amir; Heine, Andreas; Steuber, Holger; Klebe, Gerhard; Diederich, Wibke E

2015-02-23

Successful lead optimization in structure-based drug discovery depends on the correct deduction and interpretation of the underlying structure-activity relationships (SAR) to facilitate efficient decision-making on the next candidates to be synthesized. Consequently, the question arises, how frequently a binding mode (re)-validation is required, to ensure not to be misled by invalid assumptions on the binding geometry. We present an example in which minor chemical modifications within one inhibitor series lead to surprisingly different binding modes. X-ray structure determination of eight inhibitors derived from one core scaffold resulted in four different binding modes in the aspartic protease endothiapepsin, a well-established surrogate for e.g. renin and β-secretase. In addition, we suggest an empirical metrics that might serve as an indicator during lead optimization to qualify compounds as candidates for structural revalidation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

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.

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.

The Structure and Stability of Bn(+) Clusters

NASA Technical Reports Server (NTRS)

Ricca, Alessandra; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The geometries of B+n clusters for n less than 14 have been optimized using density functional theory with the B3LYP functional. The most stable structure for each cluster is planar or quasi-planar. The B3LYP fragmentation energies are calibrated using coupled cluster theory. Overall, our corrected fragmentation energies are in reasonable agreement with experiment. Our results are compared with previous theoretical results.

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.

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.

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.

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

NASA Technical Reports Server (NTRS)

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

1991-01-01

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

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

NASA Astrophysics Data System (ADS)

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

1991-11-01

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

Parametric Geometry, Structured Grid Generation, and Initial Design Study for REST-Class Hypersonic Inlets

NASA Technical Reports Server (NTRS)

Ferlemann, Paul G.; Gollan, Rowan J.

2010-01-01

Computational design and analysis of three-dimensional hypersonic inlets with shape transition has been a significant challenge due to the complex geometry and grid required for three-dimensional viscous flow calculations. Currently, the design process utilizes an inviscid design tool to produce initial inlet shapes by streamline tracing through an axisymmetric compression field. However, the shape is defined by a large number of points rather than a continuous surface and lacks important features such as blunt leading edges. Therefore, a design system has been developed to parametrically construct true CAD geometry and link the topology of a structured grid to the geometry. The Adaptive Modeling Language (AML) constitutes the underlying framework that is used to build the geometry and grid topology. Parameterization of the CAD geometry allows the inlet shapes produced by the inviscid design tool to be generated, but also allows a great deal of flexibility to modify the shape to account for three-dimensional viscous effects. By linking the grid topology to the parametric geometry, the GridPro grid generation software can be used efficiently to produce a smooth hexahedral multiblock grid. To demonstrate the new capability, a matrix of inlets were designed by varying four geometry parameters in the inviscid design tool. The goals of the initial design study were to explore inviscid design tool geometry variations with a three-dimensional analysis approach, demonstrate a solution rate which would enable the use of high-fidelity viscous three-dimensional CFD in future design efforts, process the results for important performance parameters, and perform a sample optimization.

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.

Midfield wireless powering of subwavelength autonomous devices.

PubMed

Kim, Sanghoek; Ho, John S; Poon, Ada S Y

2013-05-17

We obtain an analytical bound on the efficiency of wireless power transfer to a weakly coupled device. The optimal source is solved for a multilayer geometry in terms of a representation based on the field equivalence principle. The theory reveals that optimal power transfer exploits the properties of the midfield to achieve efficiencies far greater than conventional coil-based designs. As a physical realization of the source, we present a slot array structure whose performance closely approaches the theoretical bound.

Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations

NASA Astrophysics Data System (ADS)

Sievänen, Elina; Toušek, Jaromír; Lunerová, Kamila; Marek, Jaromír; Jankovská, Dagmar; Dvorská, Margita; Marek, Radek

2010-08-01

In this article we present a detailed structural investigation for five homoisoflavonoids, molecules important from the pharmacological point of view. For studying the electron distribution as well as its influence on the physicochemical properties, NMR spectroscopy, X-ray diffraction, and theoretical calculations have been used. Nuclear magnetic shieldings obtained by using DFT calculations for optimized molecular geometries are correlated with the experimentally determined chemical shifts. The theoretical data are well in agreement with the experimental values. The single crystal X-ray structures of homoisoflavonoid derivatives 1, 3, and 4 have been solved. The molecular geometries and crystal packing determined by X-ray diffraction are used for characterizing the intermolecular interactions. Electron distribution is crucial for the stability of radicals and hence the antioxidant efficiency of flavonoid structures. The hydrogen bonding governs the formation of complexes of homoisoflavonoids with biological targets.

Influence of the Level of Protonation on the Geometry and the Electronic Structure of Emeraldine Oligomers

NASA Astrophysics Data System (ADS)

Petrova, Jasmina; Romanova, Julia; Madjarova, Galia; Ivanova, Anela; Tadjer, Alia; Gospodinova, Natalia

A number of studies prove the existence of magnetically active states in polyaniline and claim polaronic nature of conductivity, but the molecular structure of polarons and bipolarons with account of the solvent effect has not been exhausted. Alongside with conductivity, the optical and magnetic properties of the polymer related to its practical application could be rationalized by the elucidation of this problem. The purpose of this chapter is the assessment of the degree of protonation on the spatial and electronic structure of hydrated polyaniline oligomers. Neutral and protonated emeraldine octamers are modeled to this end. UHF, UBLYP, and UB3LYP with 6-31G* basis set were employed for optimization of the geometry in aqueous medium (PCM). Various structural parameters: bond lengths, valence, and torsion angles, were analyzed and compared. The distribution of Mulliken and NBO charge density and Mulliken atomic spin density was discussed.

Polyhedral geometry of phylogenetic rogue taxa.

PubMed

Cueto, María Angélica; Matsen, Frederick A

2011-06-01

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

Design and optimization of a self-deploying PV tent array

NASA Astrophysics Data System (ADS)

Colozza, Anthony J.

A study was performed to design a self-deploying tent shaped PV (photovoltaic) array and optimize the design for maximum specific power. Each structural component of the design was analyzed to determine the size necessary to withstand the various forces it would be subjected to. Through this analysis the component weights were determined. An optimization was performed to determine the array dimensions and blanket geometry which produce the maximum specific power for a given PV blanket. This optimization was performed for both Lunar and Martian environmental conditions. The performance specifications for the array at both locations and with various PV blankets were determined.

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.

Load-adaptive scaffold architecturing: a bioinspired approach to the design of porous additively manufactured scaffolds with optimized mechanical properties.

PubMed

Rainer, Alberto; Giannitelli, Sara M; Accoto, Dino; De Porcellinis, Stefano; Guglielmelli, Eugenio; Trombetta, Marcella

2012-04-01

Computer-Aided Tissue Engineering (CATE) is based on a set of additive manufacturing techniques for the fabrication of patient-specific scaffolds, with geometries obtained from medical imaging. One of the main issues regarding the application of CATE concerns the definition of the internal architecture of the fabricated scaffolds, which, in turn, influences their porosity and mechanical strength. The present study envisages an innovative strategy for the fabrication of highly optimized structures, based on the a priori finite element analysis (FEA) of the physiological load set at the implant site. The resulting scaffold micro-architecture does not follow a regular geometrical pattern; on the contrary, it is based on the results of a numerical study. The algorithm was applied to a solid free-form fabrication process, using poly(ε-caprolactone) as the starting material for the processing of additive manufactured structures. A simple and intuitive geometry was chosen as a proof-of-principle application, on which finite element simulations and mechanical testing were performed. Then, to demonstrate the capability in creating mechanically biomimetic structures, the proximal femur subjected to physiological loading conditions was considered and a construct fitting a femur head portion was designed and manufactured.

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.

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

NASA Astrophysics Data System (ADS)

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

2013-03-01

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

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

PubMed Central

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

2014-01-01

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

Sampling-Based Coverage Path Planning for Complex 3D Structures

DTIC Science & Technology

2012-09-01

one such task, in which a single robot must sweep its end effector over the entirety of a known workspace. For two-dimensional environments, optimal...structures. First, we introduce a new algorithm for planning feasible coverage paths. It is more computationally efficient in problems of complex geometry...iteratively shortens and smooths a feasible coverage path; robot configurations are adjusted without violating any coverage con- straints. Third, we propose

Structural Constraints On The Spatial Distribution of Aftershocks

NASA Astrophysics Data System (ADS)

McCloskey, J.; Nalbant, S. S.; Steacy, S.; Nostro, C.; Scotti, O.; Baumont, D.

Real-time, forward modelling of spatial distributions of potentially damaging after- shocks by calculating stress perturbations due to large earthquakes may produce so- cially useful, time- dependent hazard estimates in the foreseeable future. Such calcula- tions, however, rely on the resolution of a stress perturbation tensor (SPT) onto planes whose geometry is unknown and decisions as to the orientations of these planes have a first order effect on the geometry of the resulting hazard distributions. Commonly, these decisions are based on the assumption that structures optimally oriented for fail- ure in the regional stress field, exist everywhere and stress maps are produced by resolving onto these orientations. Here we investigate this proposition using a 3D cal- culation for the optimally oriented planes (OOPs) for the 1992 Landers earthquake (M = 7.3). We examine the encouraged mechanisms as a function of location and show that enhancement for failure exists over a much wider area than in the equivalent, and more usual, 2.5D calculations. Mechanisms predicted in these areas are not consistent with the local structural geology, however, and corresponding aftershocks are gener- ally not observed. We argue that best hazard estimates will result from geometrically restricted versions of the OOP concept in which observed structure constrains possible orientations for failure.

Ab initio conformational analysis of N-formyl ?-alanine amide including electron correlation

NASA Astrophysics Data System (ADS)

Yu, Ching-Hsing; Norman, Mya A.; Schäfer, Lothar; Ramek, Michael; Peeters, Anik; van Alsenoy, Christian

2001-06-01

The conformational properties of N-formyl L-alanine amide (ALA) were investigated using RMP2/6-311G∗∗ ab initio gradient geometry optimization. One hundred forty four structures of ALA were optimized at 30° grid points in its φ(N-C(α)), ψ(C(α)-C‧) conformational space. Using cubic spline functions, the grid structures were then used to construct analytical representations of complete surfaces, in φ,ψ-space, of bond lengths, bond angles, torsional sensitivity and electrostatic atomic charges. Analyses show that, in agreement with previous studies, the right-handed helical conformation, αR, is not a local energy minimum of the potential energy surface of ALA. Comparisons with protein crystallographic data show that the characteristic differences between geometrical trends in dipeptides and proteins, previously found for ab initio dipeptide structures obtained without electron correlation, are also found in the electron-correlated geometries. In contrast to generally accepted features of force fields used in empirical molecular modeling, partial atomic charges obtained by the CHELPG method are found to be not constant, but to vary significantly throughout the φ,ψ-space. By comparing RHF and MP2 structures, the effects of dispersion forces on ALA were studied, revealing molecular contractions for those conformations, in which small adjustments of torsional angles entail large changes in non-bonded distances.

Development of the morphology during functional stack build-up of P3HT:PCBM bulk heterojunction solar cells with inverted geometry.

PubMed

Wang, Weijia; Pröller, Stephan; Niedermeier, Martin A; Körstgens, Volker; Philipp, Martine; Su, Bo; Moseguí González, Daniel; Yu, Shun; Roth, Stephan V; Müller-Buschbaum, Peter

2015-01-14

Highly efficient poly(3-hexylthiophene-2,5-diyl) (P3HT):phenyl-C61-butyric acid methyl ester (PCBM) bulk heterojunction solar cells are achieved by using an inverted geometry. The development of the morphology is investigated as a function of the multilayer stack assembling during the inverted solar cell preparation. Atomic force microscopy is used to reveal the surface morphology of each stack, and the inner structure is probed with grazing incidence small-angle X-ray scattering. It is found that the smallest domain size of P3HT is introduced by replicating the fluorine-doped tin oxide structure underneath. The structure sizes of the P3HT:PCBM active layer are further optimized after thermal annealing. Compared to devices with standard geometry, the P3HT:PCBM layer in the inverted solar cells shows smaller domain sizes, which are much closer to the exciton diffusion length in the polymer. The decrease in domain sizes is identified as the main reason for the improvement of the device performance.

The Influence of Friction Stir Weld Tool Form and Welding Parameters on Weld Structure and Properties: Nugget Bulge in Self-Reacting Friction Stir Welds

NASA Technical Reports Server (NTRS)

Schneider, Judy; Nunes, Arthur C., Jr.; Brendel, Michael S.

2010-01-01

Although friction stir welding (FSW) was patented in 1991, process development has been based upon trial and error and the literature still exhibits little understanding of the mechanisms determining weld structure and properties. New concepts emerging from a better understanding of these mechanisms enhance the ability of FSW engineers to think about the FSW process in new ways, inevitably leading to advances in the technology. A kinematic approach in which the FSW flow process is decomposed into several simple flow components has been found to explain the basic structural features of FSW welds and to relate them to tool geometry and process parameters. Using this modelling approach, this study reports on a correlation between the features of the weld nugget, process parameters, weld tool geometry, and weld strength. This correlation presents a way to select process parameters for a given tool geometry so as to optimize weld strength. It also provides clues that may ultimately explain why the weld strength varies within the sample population.

Geometry-dependent atomic multipole models for the water molecule.

PubMed

Loboda, O; Millot, C

2017-10-28

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Geometry-dependent atomic multipole models for the water molecule

NASA Astrophysics Data System (ADS)

Loboda, O.; Millot, C.

2017-10-01

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Development of a nearshore oscillating surge wave energy converter with variable geometry

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

Tom, N. M.; Lawson, M. J.; Yu, Y. H.

This paper presents an analysis of a novel wave energy converter concept that combines an oscillating surge wave energy converter (OSWEC) with control surfaces. The control surfaces allow for a variable device geometry that enables the hydrodynamic properties to be adapted with respect to structural loading, absorption range and power-take-off capability. The device geometry is adjusted on a sea state-to-sea state time scale and combined with wave-to-wave manipulation of the power take-off (PTO) to provide greater control over the capture efficiency, capacity factor, and design loads. This work begins with a sensitivity study of the hydrodynamic coefficients with respect tomore » device width, support structure thickness, and geometry. A linear frequency domain analysis is used to evaluate device performance in terms of absorbed power, foundation loads, and PTO torque. Previous OSWEC studies included nonlinear hydrodynamics, in response a nonlinear model that includes a quadratic viscous damping torque that was linearized via the Lorentz linearization. Inclusion of the quadratic viscous torque led to construction of an optimization problem that incorporated motion and PTO constraints. Results from this study found that, when transitioning from moderate-to-large sea states the novel OSWEC was capable of reducing structural loads while providing a near constant power output.« less

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.

Component-based integration of chemistry and optimization software.

PubMed

Kenny, Joseph P; Benson, Steven J; Alexeev, Yuri; Sarich, Jason; Janssen, Curtis L; McInnes, Lois Curfman; Krishnan, Manojkumar; Nieplocha, Jarek; Jurrus, Elizabeth; Fahlstrom, Carl; Windus, Theresa L

2004-11-15

Typical scientific software designs make rigid assumptions regarding programming language and data structures, frustrating software interoperability and scientific collaboration. Component-based software engineering is an emerging approach to managing the increasing complexity of scientific software. Component technology facilitates code interoperability and reuse. Through the adoption of methodology and tools developed by the Common Component Architecture Forum, we have developed a component architecture for molecular structure optimization. Using the NWChem and Massively Parallel Quantum Chemistry packages, we have produced chemistry components that provide capacity for energy and energy derivative evaluation. We have constructed geometry optimization applications by integrating the Toolkit for Advanced Optimization, Portable Extensible Toolkit for Scientific Computation, and Global Arrays packages, which provide optimization and linear algebra capabilities. We present a brief overview of the component development process and a description of abstract interfaces for chemical optimizations. The components conforming to these abstract interfaces allow the construction of applications using different chemistry and mathematics packages interchangeably. Initial numerical results for the component software demonstrate good performance, and highlight potential research enabled by this platform.

Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium

PubMed Central

Filho, Manoel A. M.; Dutra, José Diogo L.; Rocha, Gerd B.; Simas, Alfredo M.

2016-01-01

The RM1 quantum chemical model for the calculation of complexes of Tm(III), Yb(III) and Lu(III) is advanced. Subsequently, we tested the models by fully optimizing the geometries of 126 complexes. We then compared the optimized structures with known crystallographic ones from the Cambridge Structural Database. Results indicate that, for thulium complexes, the accuracy in terms of the distances between the lanthanide ion and its directly coordinated atoms is about 2%. Corresponding results for ytterbium and lutetium are both 3%, levels of accuracy useful for the design of lanthanide complexes, targeting their countless applications. PMID:27223475

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.

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.

Research on the optimal structure configuration of dither RLG used in skewed redundant INS

NASA Astrophysics Data System (ADS)

Gao, Chunfeng; Wang, Qi; Wei, Guo; Long, Xingwu

2016-05-01

The actual combat effectiveness of weapon equipment is restricted by the performance of Inertial Navigation System (INS), especially in high reliability required situations such as fighter, satellite and submarine. Through the use of skewed sensor geometries, redundant technique has been applied to reduce the cost and improve the reliability of the INS. In this paper, the structure configuration and the inertial sensor characteristics of Skewed Redundant Strapdown Inertial Navigation System (SRSINS) using dithered Ring Laser Gyroscope (RLG) are analyzed. For the dither coupling effects of the dither gyro, the system measurement errors can be amplified either the individual gyro dither frequency is near one another or the structure of the SRSINS is unreasonable. Based on the characteristics of RLG, the research on coupled vibration of dithered RLG in SRSINS is carried out. On the principle of optimal navigation performance, optimal reliability and optimal cost-effectiveness, the comprehensive evaluation scheme of the inertial sensor configuration of SRINS is given.

Topology-optimized dual-polarization Dirac cones

NASA Astrophysics Data System (ADS)

Lin, Zin; Christakis, Lysander; Li, Yang; Mazur, Eric; Rodriguez, Alejandro W.; Lončar, Marko

2018-02-01

We apply a large-scale computational technique, known as topology optimization, to the inverse design of photonic Dirac cones. In particular, we report on a variety of photonic crystal geometries, realizable in simple isotropic dielectric materials, which exhibit dual-polarization Dirac cones. We present photonic crystals of different symmetry types, such as fourfold and sixfold rotational symmetries, with Dirac cones at different points within the Brillouin zone. The demonstrated and related optimization techniques open avenues to band-structure engineering and manipulating the propagation of light in periodic media, with possible applications to exotic optical phenomena such as effective zero-index media and topological photonics.

Close packing of rods on spherical surfaces

NASA Astrophysics Data System (ADS)

Smallenburg, Frank; Löwen, Hartmut

2016-04-01

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

Simultaneous calibration phantom commission and geometry calibration in cone beam CT

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

A hybrid framework for coupling arbitrary summation-by-parts schemes on general meshes

NASA Astrophysics Data System (ADS)

Lundquist, Tomas; Malan, Arnaud; Nordström, Jan

2018-06-01

We develop a general interface procedure to couple both structured and unstructured parts of a hybrid mesh in a non-collocated, multi-block fashion. The target is to gain optimal computational efficiency in fluid dynamics simulations involving complex geometries. While guaranteeing stability, the proposed procedure is optimized for accuracy and requires minimal algorithmic modifications to already existing schemes. Initial numerical investigations confirm considerable efficiency gains compared to non-hybrid calculations of up to an order of magnitude.

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.

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.

Optimization of Actuating Origami Networks

NASA Astrophysics Data System (ADS)

Buskohl, Philip; Fuchi, Kazuko; Bazzan, Giorgio; Joo, James; Gregory, Reich; Vaia, Richard

2015-03-01

Origami structures morph between 2D and 3D conformations along predetermined fold lines that efficiently program the form, function and mobility of the structure. By leveraging design concepts from action origami, a subset of origami art focused on kinematic mechanisms, reversible folding patterns for applications such as solar array packaging, tunable antennae, and deployable sensing platforms may be designed. However, the enormity of the design space and the need to identify the requisite actuation forces within the structure places a severe limitation on design strategies based on intuition and geometry alone. The present work proposes a topology optimization method, using truss and frame element analysis, to distribute foldline mechanical properties within a reference crease pattern. Known actuating patterns are placed within a reference grid and the optimizer adjusts the fold stiffness of the network to optimally connect them. Design objectives may include a target motion, stress level, or mechanical energy distribution. Results include the validation of known action origami structures and their optimal connectivity within a larger network. This design suite offers an important step toward systematic incorporation of origami design concepts into new, novel and reconfigurable engineering devices. This research is supported under the Air Force Office of Scientific Research (AFOSR) funding, LRIR 13RQ02COR.

Electronic structure of the metal center in the Cd(2+), Zn(2+), and Cu(2+) substituted forms of KDO8P synthase: implications for catalysis.

PubMed

Kona, Fathima; Tao, Peng; Martin, Philip; Xu, Xingjue; Gatti, Domenico L

2009-04-28

Aquifex aeolicus 3-deoxy-d-manno-octulosonate 8-phosphate synthase (KDO8PS) is active with a variety of different divalent metal ions bound in the active site. The Cd(2+), Zn(2+), and Cu(2+) substituted enzymes display similar values of k(cat) and similar dependence of K(m)(PEP) and K(m)(A5P) on both substrate and product concentrations. However, the flux-control coefficients for some of the catalytically relevant reaction steps are different in the presence of Zn(2+) or Cu(2+), suggesting that the type of metal bound in the active site affects the behavior of the enzyme in vivo. The type of metal also affects the rate of product release in the crystal environment. For example, the crystal structure of the Cu(2+) enzyme incubated with phosphoenolpyruvate (PEP) and arabinose 5-phosphate (A5P) shows the formed product, 3-deoxy-d-manno-octulosonate 8-phosphate (KDO8P), still bound in the active site in its linear conformation. This observation completes our structural studies of the condensation reaction, which altogether have provided high-resolution structures for the reactants, the intermediate, and the product bound forms of KDO8PS. The crystal structures of the Cd(2+), Zn(2+), and Cu(2+) substituted enzymes show four residues (Cys-11, His-185, Glu-222, and Asp-233) and a water molecule as possible metal ligands. Combined quantum mechanics/molecular mechanics (QM/MM) geometry optimizations reveal that the metal centers have a delocalized electronic structure, and that their true geometry is square pyramidal for Cd(2+) and Zn(2+) and distorted octahedral or distorted tetrahedral for Cu(2+). These geometries are different from those obtained by QM optimization in the gas phase (tetrahedral for Cd(2+) and Zn(2+), distorted tetrahedral for Cu(2+)) and may represent conformations of the metal center that minimize the reorganization energy between the substrate-bound and product-bound states. The QM/MM calculations also show that when only PEP is bound to the enzyme the electronic structure of the metal center is optimized to prevent a wasteful reaction of PEP with water.

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

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

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

PubMed

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

2009-12-31

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

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

NASA Astrophysics Data System (ADS)

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

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

DFT study of the effect of substitution on the molecular structure of copper phthalocyanine

NASA Astrophysics Data System (ADS)

Kaur, Prabhjot; Sachdeva, Ritika; Singh, Sukhwinder; Saini, G. S. S.

2016-05-01

To study the effect of sulfonic acid group as substituent on the molecular structure of an organic compound copper Phthalocyanine, the optimized geometry, mulliken charges, energies and dipole momemts of copper phthalocyanine and copper phthalocyaninetetrasulfonic acid tetra sodium salt have been investigated using density functional theory. Also to predict the change in reactive sites after substitution, molecular electrostatic potential maps for both the molecules have been calculated.

Design of Structurally Efficient Tapered Struts

NASA Technical Reports Server (NTRS)

Messinger, Ross

2010-01-01

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

ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding Sites.

PubMed

Konc, Janez; Miller, Benjamin T; Štular, Tanja; Lešnik, Samo; Woodcock, H Lee; Brooks, Bernard R; Janežič, Dušanka

2015-11-23

Proteins often exist only as apo structures (unligated) in the Protein Data Bank, with their corresponding holo structures (with ligands) unavailable. However, apoproteins may not represent the amino-acid residue arrangement upon ligand binding well, which is especially problematic for molecular docking. We developed the ProBiS-CHARMMing web interface by connecting the ProBiS ( http://probis.cmm.ki.si ) and CHARMMing ( http://www.charmming.org ) web servers into one functional unit that enables prediction of protein-ligand complexes and allows for their geometry optimization and interaction energy calculation. The ProBiS web server predicts ligands (small compounds, proteins, nucleic acids, and single-atom ligands) that may bind to a query protein. This is achieved by comparing its surface structure against a nonredundant database of protein structures and finding those that have binding sites similar to that of the query protein. Existing ligands found in the similar binding sites are then transposed to the query according to predictions from ProBiS. The CHARMMing web server enables, among other things, minimization and potential energy calculation for a wide variety of biomolecular systems, and it is used here to optimize the geometry of the predicted protein-ligand complex structures using the CHARMM force field and to calculate their interaction energies with the corresponding query proteins. We show how ProBiS-CHARMMing can be used to predict ligands and their poses for a particular binding site, and minimize the predicted protein-ligand complexes to obtain representations of holoproteins. The ProBiS-CHARMMing web interface is freely available for academic users at http://probis.nih.gov.

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.

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.

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.

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.

Energy design for protein-protein interactions

PubMed Central

Ravikant, D. V. S.; Elber, Ron

2011-01-01

Proteins bind to other proteins efficiently and specifically to carry on many cell functions such as signaling, activation, transport, enzymatic reactions, and more. To determine the geometry and strength of binding of a protein pair, an energy function is required. An algorithm to design an optimal energy function, based on empirical data of protein complexes, is proposed and applied. Emphasis is made on negative design in which incorrect geometries are presented to the algorithm that learns to avoid them. For the docking problem the search for plausible geometries can be performed exhaustively. The possible geometries of the complex are generated on a grid with the help of a fast Fourier transform algorithm. A novel formulation of negative design makes it possible to investigate iteratively hundreds of millions of negative examples while monotonically improving the quality of the potential. Experimental structures for 640 protein complexes are used to generate positive and negative examples for learning parameters. The algorithm designed in this work finds the correct binding structure as the lowest energy minimum in 318 cases of the 640 examples. Further benchmarks on independent sets confirm the significant capacity of the scoring function to recognize correct modes of interactions. PMID:21842951

Geometric mechanics of periodic pleated origami.

PubMed

Wei, Z Y; Guo, Z V; Dudte, L; Liang, H Y; Mahadevan, L

2013-05-24

Origami structures are mechanical metamaterials with properties that arise almost exclusively from the geometry of the constituent folds and the constraint of piecewise isometric deformations. Here we characterize the geometry and planar and nonplanar effective elastic response of a simple periodically folded Miura-ori structure, which is composed of identical unit cells of mountain and valley folds with four-coordinated ridges, defined completely by two angles and two lengths. We show that the in-plane and out-of-plane Poisson's ratios are equal in magnitude, but opposite in sign, independent of material properties. Furthermore, we show that effective bending stiffness of the unit cell is singular, allowing us to characterize the two-dimensional deformation of a plate in terms of a one-dimensional theory. Finally, we solve the inverse design problem of determining the geometric parameters for the optimal geometric and mechanical response of these extreme structures.

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

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

Optimization of imprintable nanostructured a-Si solar cells: FDTD study.

PubMed

Fisker, Christian; Pedersen, Thomas Garm

2013-03-11

We present a finite-difference time-domain (FDTD) study of an amorphous silicon (a-Si) thin film solar cell, with nano scale patterns on the substrate surface. The patterns, based on the geometry of anisotropically etched silicon gratings, are optimized with respect to the period and anti-reflection (AR) coating thickness for maximal absorption in the range of the solar spectrum. The structure is shown to increase the cell efficiency by 10.2% compared to a similar flat solar cell with an optimized AR coating thickness. An increased back reflection can be obtained with a 50 nm zinc oxide layer on the back reflector, which gives an additional efficiency increase, leading to a total of 14.9%. In addition, the patterned cells are shown to be up to 3.8% more efficient than an optimized textured reference cell based on the Asahi U-type glass surface. The effects of variations of the optimized solar cell structure due to the manufacturing process are investigated, and shown to be negligible for variations below ±10%.

Conformational studies of bacterial peptidoglycan: structure and stereochemistry of N-acetyl-β- D-glucosamine and N-acetyl-β- D-muramic acid

NASA Astrophysics Data System (ADS)

Yadav, P. N. S.; Rai, D. K.; Yadav, J. S.

1989-03-01

The energies of various conformations of N-acetyl-β- D-glucosamine (NAG) and its 3-O- D-lactic acid derivative N-acetyl-β- D-muramic acid (NAM) have been calculated by geometry optimization using the molecular mechanics program MM2. The geometries of these systems have been analyzed in the light of ring torsion, bond lengths, bond angles and conformational states of side groups of the pyranosyl ring and compared with available experimental data of similar pyranose derivatives. The present study indicates the presence of hydrogen bonds to stabilize the side group conformations. Discrepancies with experimental data that are seen in a few cases are ascribed to the nature of the side groups and their geometry.

High-Fidelity Multidisciplinary Design Optimization of Aircraft Configurations

NASA Technical Reports Server (NTRS)

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

2017-01-01

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

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.

Bridging the gap between structural bioinformatics and receptor research: the membrane-embedded, ligand-gated, P2X glycoprotein receptor.

PubMed

Mager, Peter P; Weber, Anje; Illes, Peter

2004-01-01

No details on P2X receptor architecture had been known at the atomic resolution level. Using comparative homology-based molecular modelling and threading, it was attempted to predict the three-dimensional structure of P2X receptors. This prediction could not be carried out, however, because important properties of the P2X family differ considerably from that of the potential template proteins. This paper reviews an alternative approach consisting of three research fields: bioinformatics, structural modelling, and a variety of the results of biological experiments. Starting point is the amino acid sequence. Using the sequential data, the first step is a secondary structure prediction. The resulting secondary structure is converted into a three-dimensional geometry. Then, the secondary and tertiary structures are optimized by using the quantum chemistry RHF/3-21G minimal basic set and the all-atom molecular mechanics AMBER96 force field. The fold of the membrane-embedded protein is simulated by a suitable dielectricum. The structure is refined using a conjugate gradient minimizer (Fletcher-Reeves modification of the Polak-Ribiere method). The results of the geometry optimization were checked by a Ramanchandran plot, rotamer analysis, all-atom contact dots, and the C(beta) deviation. As additional tools for the model building, multiple alignment analysis and comparative sequence-function analysis were used. The approach is exemplified on the membrane-embedded, ligand-gated P2X3 receptor subunit, a monovalent-bivalent cation channel-forming glycoprotein that is activated by extracellular adenosine 5'-triphosphate. From these results, a topology of the pore-forming motif of the P2X3 receptor subunit was proposed. It is believed that a fully functional P2X channel requires a precise coupling between (i) two distinct peptide modules, an extracellularly occurring ATP-binding module and a pore module that includes a long transmembrane and short intracellular part, (ii) an interaction surface with membranes, and (iii) hydrogen bonding forces of the residues and hydrated cations. Furthermore, this paper demonstrates the role of quantitative structure-activity relationships (QSARs) in P2X research (calcium ion permeability of the wild-type and after site-directed mutagenesis of the rat P2X2 receptor protein, KN-62 analogs as competitive antagonists of the human P2X7 receptor). EXPERIMENTAL PROOFS: The predictions are experimentally testable and may provide an additional interpretation of experimental observations published in literature. In particular, there is the good agreement of the geometry optimized P2X3 structure with experimentally proposed P2X receptor models obtained by neurophysiological, biochemical, pharmacological, and mutation experiments. Although the rat P2X3 receptor subunit is more complex (397 amino acids) than the KcsA protein (160 amino acids), the overall folds of the peptide backbone atoms are similar. To avoid semantic confusion, it should be noted that "prediction" is defined in a probabilistic sense. Matches to generic rules do not mean "this is true" but rather "this might be true". Only biological and chemical knowledge can determine whether or not these predictions are meaningful. Thus, the results from the computational tools are probabilistic predictions and subject to further experimental verification. The geometry optimized P2X3 receptor subunit is freely available for academic researchers on e-mail request (PDB format).

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.

Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

ERIC Educational Resources Information Center

Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

2012-01-01

In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

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.

MR Imaging of the Triangular Fibrocartilage Complex.

PubMed

Cody, Michael E; Nakamura, David T; Small, Kirstin M; Yoshioka, Hiroshi

2015-08-01

MR imaging has emerged as the mainstay in imaging internal derangement of the soft tissues of the musculoskeletal system largely because of superior contrast resolution. The complex geometry and diminutive size of the triangular fibrocartilage complex (TFCC) and its constituent structures can make optimal imaging of the TFCC challenging; therefore, production of clinically useful images requires careful optimization of image acquisition parameters. This article provides a foundation for advanced TFCC imaging including factors to optimize magnetic resonance images, arthrography, detailed anatomy, and classification of injury. In addition, clinical presentations and treatments for TFCC injury are briefly considered. Copyright © 2015 Elsevier Inc. All rights reserved.

Optimization of Designs for Nanotube-based Scanning Probes

NASA Technical Reports Server (NTRS)

Harik, V. M.; Gates, T. S.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

Optimization of designs for nanotube-based scanning probes, which may be used for high-resolution characterization of nanostructured materials, is examined. Continuum models to analyze the nanotube deformations are proposed to help guide selection of the optimum probe. The limitations on the use of these models that must be accounted for before applying to any design problem are presented. These limitations stem from the underlying assumptions and the expected range of nanotube loading, end conditions, and geometry. Once the limitations are accounted for, the key model parameters along with the appropriate classification of nanotube structures may serve as a basis for the design optimization of nanotube-based probe tips.

Packaging double-helical DNA into viral capsids.

PubMed

LaMarque, Jaclyn C; Le, Thuc-Vy L; Harvey, Stephen C

2004-02-15

DNA packaging in bacteriophage P4 has been examined using a molecular mechanics model with a reduced representation containing one pseudoatom per turn of the double helix. The model is a discretized version of an elastic continuum model. The DNA is inserted piecewise into the model capsid, with the structure being reoptimized after each piece is inserted. Various optimization protocols were investigated, and it was found that molecular dynamics at a very low temperature (0.3 K) produces the optimal packaged structure. This structure is a concentric spool, rather than the coaxial spool that has been commonly accepted for so many years. This geometry, which was originally suggested by Hall and Schellman in 1982 (Biopolymers Vol. 21, pp. 2011-2031), produces a lower overall elastic energy than coaxial spooling. Copyright 2003 Wiley Periodicals, Inc.

Design of BAs-AlN monolayered honeycomb heterojunction structures: A first-principles study

NASA Astrophysics Data System (ADS)

Camacho-Mojica, Dulce C.; López-Urías, Florentino

2016-04-01

BAs and AlN are semiconductor materials with an indirect and direct gap respectively in the bulk phase. Recently, electronic calculations have demonstrated that a single-layer or few layers of BAs and AlN exhibit a graphite-like structure with interesting electronic properties. In this work, infinite sheets single-layer heterojunction structures based on alternated strips with honeycomb BAs and AlN layers are investigated using first-principles density functional theory calculations. Optimized geometries, density of states, band-gaps, formation energies, and wave functions are studied for different strip widths joined along zigzag and armchair edges. Results in optimized heterojunction geometries revealed that BAs narrow strips exhibit a corrugation effect due to a lattice mismatch. It was found that zigzag heterojunctions are more energetically favored than armchair heterojunctions. Furthermore, the formation energy presents a maximum at the point where the heterojunction becomes a planar structure. Electronic charge density results yielded a more ionic behavior in Alsbnd N bonds than the Bsbnd As bonds in accordance with monolayer results. It was observed that the conduction band minimum for both heterojunctions exhibit confined states located mainly at the entire AlN strips whereas the valence band maximum exhibits confined states located mainly at BAs strips. We expect that the present investigation will motivate more experimental and theoretical studies on new layered materials made of III-V semiconductors.

Design of Low-Noise Output Amplifiers for P-channel Charge-Coupled Devices Fabricated on High-Resistivity Silicon

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

Haque, S; Frost, F Dion R.; Groulx, R

2011-12-22

We describe the design and optimization of low-noise, single-stage output amplifiers for p-channel charge-coupled devices (CCDs) used for scientific applications in astronomy and other fields. The CCDs are fabricated on high-resistivity, 4000–5000 -cm, n-type silicon substrates. Single-stage amplifiers with different output structure designs and technologies have been characterized. The standard output amplifier is designed with an n{sup +} polysilicon gate that has a metal connection to the sense node. In an effort to lower the output amplifier readout noise by minimizing the capacitance seen at the sense node, buried-contact technology has been investigated. In this case, the output transistor hasmore » a p{sup +} polysilicon gate that connects directly to the p{sup +} sense node. Output structures with buried-contact areas as small as 2 μm × 2 μm are characterized. In addition, the geometry of the source-follower transistor was varied, and we report test results on the conversion gain and noise of the various amplifier structures. By use of buried-contact technology, better amplifier geometry, optimization of the amplifier biases and improvements in the test electronics design, we obtain a 45% reduction in noise, corresponding to 1.7 e{sup -} rms at 70 kpixels/sec.« less

Optimal design of composite hip implants using NASA technology

NASA Technical Reports Server (NTRS)

Blake, T. A.; Saravanos, D. A.; Davy, D. T.; Waters, S. A.; Hopkins, D. A.

1993-01-01

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

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.

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

PubMed

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

2008-11-13

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

Geometric modeling of space-optimal unit-cell-based tissue engineering scaffolds

NASA Astrophysics Data System (ADS)

Rajagopalan, Srinivasan; Lu, Lichun; Yaszemski, Michael J.; Robb, Richard A.

2005-04-01

Tissue engineering involves regenerating damaged or malfunctioning organs using cells, biomolecules, and synthetic or natural scaffolds. Based on their intended roles, scaffolds can be injected as space-fillers or be preformed and implanted to provide mechanical support. Preformed scaffolds are biomimetic "trellis-like" structures which, on implantation and integration, act as tissue/organ surrogates. Customized, computer controlled, and reproducible preformed scaffolds can be fabricated using Computer Aided Design (CAD) techniques and rapid prototyping devices. A curved, monolithic construct with minimal surface area constitutes an efficient substrate geometry that promotes cell attachment, migration and proliferation. However, current CAD approaches do not provide such a biomorphic construct. We address this critical issue by presenting one of the very first physical realizations of minimal surfaces towards the construction of efficient unit-cell based tissue engineering scaffolds. Mask programmability, and optimal packing density of triply periodic minimal surfaces are used to construct the optimal pore geometry. Budgeted polygonization, and progressive minimal surface refinement facilitate the machinability of these surfaces. The efficient stress distributions, as deduced from the Finite Element simulations, favor the use of these scaffolds for orthopedic applications.

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.

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.

Uncluttered Single-Image Visualization of Vascular Structures using GPU and Integer Programming

PubMed Central

Won, Joong-Ho; Jeon, Yongkweon; Rosenberg, Jarrett; Yoon, Sungroh; Rubin, Geoffrey D.; Napel, Sandy

2013-01-01

Direct projection of three-dimensional branching structures, such as networks of cables, blood vessels, or neurons onto a 2D image creates the illusion of intersecting structural parts and creates challenges for understanding and communication. We present a method for visualizing such structures, and demonstrate its utility in visualizing the abdominal aorta and its branches, whose tomographic images might be obtained by computed tomography or magnetic resonance angiography, in a single two-dimensional stylistic image, without overlaps among branches. The visualization method, termed uncluttered single-image visualization (USIV), involves optimization of geometry. This paper proposes a novel optimization technique that utilizes an interesting connection of the optimization problem regarding USIV to the protein structure prediction problem. Adopting the integer linear programming-based formulation for the protein structure prediction problem, we tested the proposed technique using 30 visualizations produced from five patient scans with representative anatomical variants in the abdominal aortic vessel tree. The novel technique can exploit commodity-level parallelism, enabling use of general-purpose graphics processing unit (GPGPU) technology that yields a significant speedup. Comparison of the results with the other optimization technique previously reported elsewhere suggests that, in most aspects, the quality of the visualization is comparable to that of the previous one, with a significant gain in the computation time of the algorithm. PMID:22291148

Variable Complexity Structural Optimization of Shells

NASA Technical Reports Server (NTRS)

Haftka, Raphael T.; Venkataraman, Satchi

1999-01-01

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-2110 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition, several modeling issues for the design of shells of revolution were studied.

Variable Complexity Structural Optimization of Shells

NASA Technical Reports Server (NTRS)

Haftka, Raphael T.; Venkataraman, Satchi

1998-01-01

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-1808 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition several modeling issues for the design of shells of revolution were studied.

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.

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.

A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE:. TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)

NASA Astrophysics Data System (ADS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

2001-08-01

We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.

A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE:. TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)

NASA Astrophysics Data System (ADS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.

Wideband Scattering Diffusion by using Diffraction of Periodic Surfaces and Optimized Unit Cell Geometries

PubMed Central

Costa, Filippo; Monorchio, Agostino; Manara, Giuliano

2016-01-01

A methodology to obtain wideband scattering diffusion based on periodic artificial surfaces is presented. The proposed surfaces provide scattering towards multiple propagation directions across an extremely wide frequency band. They comprise unit cells with an optimized geometry and arranged in a periodic lattice characterized by a repetition period larger than one wavelength which induces the excitation of multiple Floquet harmonics. The geometry of the elementary unit cell is optimized in order to minimize the reflection coefficient of the fundamental Floquet harmonic over a wide frequency band. The optimization of FSS geometry is performed through a genetic algorithm in conjunction with periodic Method of Moments. The design method is verified through full-wave simulations and measurements. The proposed solution guarantees very good performance in terms of bandwidth-thickness ratio and removes the need of a high-resolution printing process. PMID:27181841

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%.

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

PubMed

Takeuchi, Hiroshi

2018-05-08

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

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

NASA Astrophysics Data System (ADS)

Gagnon, Hugo

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

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

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.

Multidisciplinary Aerodynamic-Structural Shape Optimization Using Deformation (MASSOUD)

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

2000-01-01

This paper presents a multidisciplinary shape parameterization approach. The approach consists of two basic concepts: (1) parameterizing the shape perturbations rather than the geometry itself and (2) performing the shape deformation by means of the soft object animation algorithms used in computer graphics. Because the formulation presented in this paper is independent of grid topology, we can treat computational fluid dynamics and finite element grids in a similar manner. The proposed approach is simple, compact, and efficient. Also, the analytical sensitivity derivatives are easily computed for use in a gradient-based optimization. This algorithm is suitable for low-fidelity (e.g., linear aerodynamics and equivalent laminated plate structures) and high-fidelity (e.g., nonlinear computational fluid dynamics and detailed finite element modeling analysis tools. This paper contains the implementation details of parameterizing for planform, twist, dihedral, thickness, camber, and free-form surface. Results are presented for a multidisciplinary design optimization application consisting of nonlinear computational fluid dynamics, detailed computational structural mechanics, and a simple performance module.

Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

NASA Astrophysics Data System (ADS)

Srivastava, Santosh K.; Singh, Vipin B.

2013-11-01

Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

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).

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.

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

PubMed

Arshad, Muhammad Nadeem; Bibi, Aisha; Mahmood, Tariq; Asiri, Abdullah M; Ayub, Khurshid

2015-04-03

We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

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.

Impact of building configuration on air quality in street canyon

NASA Astrophysics Data System (ADS)

Xie, Xiaomin; Huang, Zhen; Wang, Jia-song

The objective of this study is to provide a simulation of emissions from vehicle exhausts in a street canyon within an urban environment. Standard, RNG and Chen-Kim k- ɛ turbulence models are compared with the wind tunnel measured data for optimization of turbulence model. In the first approach, the investigation is made into the effect of the different roof shapes and ambient building structures. The results indicate that the in-canyon vortex dynamics (e.g. vortex orientation) and the characteristics of pollutant dispersion are dependent on the roof shapes and ambient building structures strongly. A second set of calculations for a three-dimensional simulation of the street canyon setup was performed to investigate the influence of building geometry on pollutant dispersion. The validation of the numerical model was evaluated using an extensive experimental database obtained from the atmospheric boundary layer wind tunnel at the Meteorological Institute of Hamburg University, Germany (Studie on different roof geometries in a simplified urban environment, 1995). The studies give evidence that roof shapes, the ambient building configurations and building geometries are important factors determining the flow patterns and pollutant dispersion in street canyon.

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

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

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

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

Optimization of magnet end-winding geometry

NASA Astrophysics Data System (ADS)

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

1994-03-01

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

Investigations into dual-grating THz-driven accelerators

NASA Astrophysics Data System (ADS)

Wei, Y.; Ischebeck, R.; Dehler, M.; Ferrari, E.; Hiller, N.; Jamison, S.; Xia, G.; Hanahoe, K.; Li, Y.; Smith, J. D. A.; Welsch, C. P.

2018-01-01

Advanced acceleration technologies are receiving considerable interest in order to miniaturize future particle accelerators. One such technology is the dual-grating dielectric structures, which can support accelerating fields one to two orders of magnitude higher than the metal RF cavities in conventional accelerators. This opens up the possibility of enabling high accelerating gradients of up to several GV/m. This paper investigates numerically a quartz dual-grating structure which is driven by THz pulses to accelerate electrons. Geometry optimizations are carried out to achieve the trade-offs between accelerating gradient and vacuum channel gap. A realistic electron bunch available from the future Compact Linear Accelerator for Research and Applications (CLARA) is loaded into an optimized 100-period dual-grating structure for a detailed wakefield study. A THz pulse is then employed to interact with this CLARA bunch in the optimized structure. The computed beam quality is analyzed in terms of emittance, energy spread and loaded accelerating gradient. The simulations show that an accelerating gradient of 348 ± 12 MV/m with an emittance growth of 3.0% can be obtained.

Characterization and optimization of spiral eddy current coils for in-situ crack detection

NASA Astrophysics Data System (ADS)

Mandache, Catalin

2018-03-01

In-situ condition-based maintenance is making strides in the aerospace industry and it is seen as an alternative to scheduled, time-based maintenance. With fatigue cracks originating from fastener holes as the main reason for structural failures, embedded eddy current coils are a viable non-invasive solution for their timely detection. The development and potential broad use of these coils are motivated by a few consistent arguments: (i) inspection of structures of complicated geometries and hard to access areas, that often require disassembly, (ii) alternative to regular inspection actions that could introduce inadvertent damage, (iii) for structures that have short inspection intervals, and (iv) for repaired structures where fastener holes contain bushings and prevent further bolt-hole inspections. Since the spiral coils are aiming at detecting radial cracks emanating from the fastener holes, their design parameters should allow for high inductance, low ohmic losses and power requirements, as well as optimal size and high sensitivity to discontinuities. In this study, flexible, surface conformable, spiral eddy current coils are empirically investigated on mock-up specimens, while numerical analysis is performed for their optimization and design improvement.

Pleated and Creased Structures

NASA Astrophysics Data System (ADS)

Dudte, Levi; Wei, Zhiyan; Mahadevan, L.

2012-02-01

The strategic placement of curved folds on a paper annulus produces saddle-shaped origami. These exotic geometries resulting from simple design processes motivate our development of a computational tool to simulate the stretching, bending and folding of thin sheets of material. We seek to understand the shape of the curved origami figure by applying the computational tool to simulate a thin annulus with single or multiple folds. We aim to quantify the static geometry of this simplified model in order to delineate methods for actuation and control of similar developable structures with curved folds. Miura-ori pattern is a periodic pleated structure defined in terms of 2 angles and 2 lengths. The unit cell embodies the basic element in all non-trivial pleated structures - the mountain or valley folds, wherein four folds come together at a single vertex. The ability of this structure to pack and unpack with a few degrees of freedom leads to their use in deployable structures such as solar sails and maps, just as this feature is useful in insect wings, plant leaves and flowers. We probe the qualitative and quantitative aspects of the mechanical behavior of these structures with a view to optimizing material performance.

Framework for Multidisciplinary Analysis, Design, and Optimization with High-Fidelity Analysis Tools

NASA Technical Reports Server (NTRS)

Orr, Stanley A.; Narducci, Robert P.

2009-01-01

A plan is presented for the development of a high fidelity multidisciplinary optimization process for rotorcraft. The plan formulates individual disciplinary design problems, identifies practical high-fidelity tools and processes that can be incorporated in an automated optimization environment, and establishes statements of the multidisciplinary design problem including objectives, constraints, design variables, and cross-disciplinary dependencies. Five key disciplinary areas are selected in the development plan. These are rotor aerodynamics, rotor structures and dynamics, fuselage aerodynamics, fuselage structures, and propulsion / drive system. Flying qualities and noise are included as ancillary areas. Consistency across engineering disciplines is maintained with a central geometry engine that supports all multidisciplinary analysis. The multidisciplinary optimization process targets the preliminary design cycle where gross elements of the helicopter have been defined. These might include number of rotors and rotor configuration (tandem, coaxial, etc.). It is at this stage that sufficient configuration information is defined to perform high-fidelity analysis. At the same time there is enough design freedom to influence a design. The rotorcraft multidisciplinary optimization tool is built and substantiated throughout its development cycle in a staged approach by incorporating disciplines sequentially.

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.

ACT Payload Shroud Structural Concept Analysis and Optimization

NASA Technical Reports Server (NTRS)

Zalewski, Bart B.; Bednarcyk, Brett A.

2010-01-01

Aerospace structural applications demand a weight efficient design to perform in a cost effective manner. This is particularly true for launch vehicle structures, where weight is the dominant design driver. The design process typically requires many iterations to ensure that a satisfactory minimum weight has been obtained. Although metallic structures can be weight efficient, composite structures can provide additional weight savings due to their lower density and additional design flexibility. This work presents structural analysis and weight optimization of a composite payload shroud for NASA s Ares V heavy lift vehicle. Two concepts, which were previously determined to be efficient for such a structure are evaluated: a hat stiffened/corrugated panel and a fiber reinforced foam sandwich panel. A composite structural optimization code, HyperSizer, is used to optimize the panel geometry, composite material ply orientations, and sandwich core material. HyperSizer enables an efficient evaluation of thousands of potential designs versus multiple strength and stability-based failure criteria across multiple load cases. HyperSizer sizing process uses a global finite element model to obtain element forces, which are statistically processed to arrive at panel-level design-to loads. These loads are then used to analyze each candidate panel design. A near optimum design is selected as the one with the lowest weight that also provides all positive margins of safety. The stiffness of each newly sized panel or beam component is taken into account in the subsequent finite element analysis. Iteration of analysis/optimization is performed to ensure a converged design. Sizing results for the hat stiffened panel concept and the fiber reinforced foam sandwich concept are presented.

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

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.

Pseudo-spectral control of a novel oscillating surge wave energy converter in regular waves for power optimization including load reduction

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

Tom, Nathan M.; Yu, Yi -Hsiang; Wright, Alan D.

The aim of this study is to describe a procedure to maximize the power-to-load ratio of a novel wave energy converter (WEC) that combines an oscillating surge wave energy converter with variable structural components. The control of the power-take-off torque will be on a wave-to-wave timescale, whereas the structure will be controlled statically such that the geometry remains the same throughout the wave period. Linear hydrodynamic theory is used to calculate the upper and lower bounds for the time-averaged absorbed power and surge foundation loads while assuming that the WEC motion remains sinusoidal. Previous work using pseudo-spectral techniques to solvemore » the optimal control problem focused solely on maximizing absorbed energy. This work extends the optimal control problem to include a measure of the surge foundation force in the optimization. The objective function includes two competing terms that force the optimizer to maximize power capture while minimizing structural loads. A penalty weight was included with the surge foundation force that allows control of the optimizer performance based on whether emphasis should be placed on power absorption or load shedding. Results from pseudo-spectral optimal control indicate that a unit reduction in time-averaged power can be accompanied by a greater reduction in surge-foundation force.« less

Pseudo-spectral control of a novel oscillating surge wave energy converter in regular waves for power optimization including load reduction

DOE PAGES

Tom, Nathan M.; Yu, Yi -Hsiang; Wright, Alan D.; ...

2017-04-18

The aim of this study is to describe a procedure to maximize the power-to-load ratio of a novel wave energy converter (WEC) that combines an oscillating surge wave energy converter with variable structural components. The control of the power-take-off torque will be on a wave-to-wave timescale, whereas the structure will be controlled statically such that the geometry remains the same throughout the wave period. Linear hydrodynamic theory is used to calculate the upper and lower bounds for the time-averaged absorbed power and surge foundation loads while assuming that the WEC motion remains sinusoidal. Previous work using pseudo-spectral techniques to solvemore » the optimal control problem focused solely on maximizing absorbed energy. This work extends the optimal control problem to include a measure of the surge foundation force in the optimization. The objective function includes two competing terms that force the optimizer to maximize power capture while minimizing structural loads. A penalty weight was included with the surge foundation force that allows control of the optimizer performance based on whether emphasis should be placed on power absorption or load shedding. Results from pseudo-spectral optimal control indicate that a unit reduction in time-averaged power can be accompanied by a greater reduction in surge-foundation force.« less

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.

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.

DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening.

PubMed

Lagorce, David; Pencheva, Tania; Villoutreix, Bruno O; Miteva, Maria A

2009-11-13

Discovery of new bioactive molecules that could enter drug discovery programs or that could serve as chemical probes is a very complex and costly endeavor. Structure-based and ligand-based in silico screening approaches are nowadays extensively used to complement experimental screening approaches in order to increase the effectiveness of the process and facilitating the screening of thousands or millions of small molecules against a biomolecular target. Both in silico screening methods require as input a suitable chemical compound collection and most often the 3D structure of the small molecules has to be generated since compounds are usually delivered in 1D SMILES, CANSMILES or in 2D SDF formats. Here, we describe the new open source program DG-AMMOS which allows the generation of the 3D conformation of small molecules using Distance Geometry and their energy minimization via Automated Molecular Mechanics Optimization. The program is validated on the Astex dataset, the ChemBridge Diversity database and on a number of small molecules with known crystal structures extracted from the Cambridge Structural Database. A comparison with the free program Balloon and the well-known commercial program Omega generating the 3D of small molecules is carried out. The results show that the new free program DG-AMMOS is a very efficient 3D structure generator engine. DG-AMMOS provides fast, automated and reliable access to the generation of 3D conformation of small molecules and facilitates the preparation of a compound collection prior to high-throughput virtual screening computations. The validation of DG-AMMOS on several different datasets proves that generated structures are generally of equal quality or sometimes better than structures obtained by other tested methods.

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

PubMed

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

2016-08-01

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

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.

Composite panel development at JPL

NASA Technical Reports Server (NTRS)

Mcelroy, Paul; Helms, Rich

1988-01-01

Parametric computer studies can be use in a cost effective manner to determine optimized composite mirror panel designs. An InterDisciplinary computer Model (IDM) was created to aid in the development of high precision reflector panels for LDR. The materials properties, thermal responses, structural geometries, and radio/optical precision are synergistically analyzed for specific panel designs. Promising panels designs are fabricated and tested so that comparison with panel test results can be used to verify performance prediction models and accommodate design refinement. The iterative approach of computer design and model refinement with performance testing and materials optimization has shown good results for LDR panels.

Computer analysis of railcar vibrations

NASA Technical Reports Server (NTRS)

Vlaminck, R. R.

1975-01-01

Computer models and techniques for calculating railcar vibrations are discussed along with criteria for vehicle ride optimization. The effect on vibration of car body structural dynamics, suspension system parameters, vehicle geometry, and wheel and rail excitation are presented. Ride quality vibration data collected on the state-of-the-art car and standard light rail vehicle is compared to computer predictions. The results show that computer analysis of the vehicle can be performed for relatively low cost in short periods of time. The analysis permits optimization of the design as it progresses and minimizes the possibility of excessive vibration on production vehicles.

Helical Peierls distortion: Formation of helices of polyketone and polyisocyanide

NASA Astrophysics Data System (ADS)

Cui, Chang-Xing; Kertesz, Miklos

1990-06-01

A new type of Peierls-like distortion, the formation of a helix due to the existence of partially filled crossing bands, is reported for polyketone and polyisocyanide. The torsional potential curves, optimized geometries, band structures and phonon dispersion curves are derived. A comparison with the well-known Peierls-distorted all-trans polyacetylene indicates close similarity between the two types of Peierls distortions.

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.

Real-time in situ study of femtosecond-laser-induced periodic structures on metals by linear and nonlinear optics.

PubMed

Zhang, Jihua; He, Yizhuo; Lam, Billy; Guo, Chunlei

2017-08-21

Femtosecond-laser surface structuring on metals is investigated in real time by both fundamental and second harmonic generation (SHG) signals. The onset of surface modification and its progress can be monitored by both the fundamental and SHG probes. However, the dynamics of femtosecond-laser-induced periodic surface structures (FLIPSSs) formation can only be revealed by SHG but not fundamental because of the higher sensitivity of SHG to structural geometry on metal. Our technique provides a simple and effective way to monitor the surface modification and FLIPSS formation thresholds and allows us to obtain the optimal FLIPSS for SHG enhancement.

Cooled variable nozzle radial turbine for rotor craft applications

NASA Technical Reports Server (NTRS)

Rogo, C.

1981-01-01

An advanced, small 2.27 kb/sec (5 lbs/sec), high temperature, variable area radial turbine was studied for a rotor craft application. Variable capacity cycles including single-shaft and free-turbine engine configurations were analyzed to define an optimum engine design configuration. Parametric optimizations were made on cooled and uncooled rotor configurations. A detailed structural and heat transfer analysis was conducted to provide a 4000-hour life HP turbine with material properties of the 1988 time frame. A pivoted vane and a moveable sidewall geometry were analyzed. Cooling and variable geometry penalties were included in the cycle analysis. A variable geometry free-turbine engine configuration with a design 1477K (2200 F) inlet temperature and a compressor pressure ratio of 16:1 was selected. An uncooled HP radial turbine rotor with a moveable sidewall nozzle showed the highest performance potential for a time weighted duty cycle.

Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory† †Electronic supplementary information (ESI) available: Experimental and computational details, as well as further details on the results and analyses. See DOI: 10.1039/c7nr07319d

PubMed Central

Meier, Matthias; Jakub, Zdeněk; Balajka, Jan; Hulva, Jan; Bliem, Roland; Thakur, Pardeep K.; Lee, Tien-Lin; Franchini, Cesare; Schmid, Michael; Diebold, Ulrike; Allegretti, Francesco; Parkinson, Gareth S.

2018-01-01

Accurately modelling the structure of a catalyst is a fundamental prerequisite for correctly predicting reaction pathways, but a lack of clear experimental benchmarks makes it difficult to determine the optimal theoretical approach. Here, we utilize the normal incidence X-ray standing wave (NIXSW) technique to precisely determine the three dimensional geometry of Ag1 and Cu1 adatoms on Fe3O4(001). Both adatoms occupy bulk-continuation cation sites, but with a markedly different height above the surface (0.43 ± 0.03 Å (Cu1) and 0.96 ± 0.03 Å (Ag1)). HSE-based calculations accurately predict the experimental geometry, but the more common PBE + U and PBEsol + U approaches perform poorly. PMID:29334395

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.

Reactivity Indexes of Fullerene and Bismullene Mixed Clusters: How the Intruders Modify the Properties.

PubMed

Martínez, Ana

2016-11-03

In this investigation, the feasibility of functionalizing fullerene and bismullene with Bi and C as intruders is theoretically explored. The systems analyzed are C 60-x Bi x (with x = 0-10, fullerene-like) and Bi 60-y C y (with y = 0-10, bismullene-like). Optimized geometries, reactivity indexes, and highest occupied molecular orbital to lowest unoccupied molecular orbital (HOMO-LUMO) gaps (for analyzing the potential application of these molecules as materials for solar cells) are reported. The most stable structures of bismullene-like systems have cage geometries. The most stable fullerene-like geometries resemble a cup with bismuth atoms at the edge of the bowl. The presence of intruders increases the electron acceptor power and decreases the electron donor power in most cases. HOMO-LUMO gaps indicate that bismullene-like clusters represent better candidates for building solar cells than fullerene-like clusters. This information could be useful for future experiments.

Silk Based Bioinks for Soft Tissue Reconstruction Using 3-Dimensional (3D) Printing with in vitro and in vivo Assessments

PubMed Central

Rodriguez, María J.; Brown, Joseph; Giordano, Jodie; Lin, Samuel J.; Omenetto, Fiorenzo G.; Kaplan, David L.

2016-01-01

In the field of soft tissue reconstruction, custom implants could address the need for materials that can fill complex geometries. Our aim was to develop a material system with optimal rheology for material extrusion, that can be processed in physiological and non-toxic conditions and provide structural support for soft tissue reconstruction. To meet this need we developed silk based bioinks using gelatin as a bulking agent and glycerol as a non-toxic additive to induce physical crosslinking. We developed these inks optimizing printing efficacy and resolution for patient-specific geometries that can be used for soft tissue reconstruction. We demonstrated in vitro that the material was stable under physiological conditions and could be tuned to match soft tissue mechanical properties. We demonstrated in vivo that the material was biocompatible and could be tuned to maintain shape and volume up to three months while promoting cellular infiltration and tissue integration. PMID:27940389

Silk based bioinks for soft tissue reconstruction using 3-dimensional (3D) printing with in vitro and in vivo assessments.

PubMed

Rodriguez, María J; Brown, Joseph; Giordano, Jodie; Lin, Samuel J; Omenetto, Fiorenzo G; Kaplan, David L

2017-02-01

In the field of soft tissue reconstruction, custom implants could address the need for materials that can fill complex geometries. Our aim was to develop a material system with optimal rheology for material extrusion, that can be processed in physiological and non-toxic conditions and provide structural support for soft tissue reconstruction. To meet this need we developed silk based bioinks using gelatin as a bulking agent and glycerol as a non-toxic additive to induce physical crosslinking. We developed these inks optimizing printing efficacy and resolution for patient-specific geometries that can be used for soft tissue reconstruction. We demonstrated in vitro that the material was stable under physiological conditions and could be tuned to match soft tissue mechanical properties. We demonstrated in vivo that the material was biocompatible and could be tuned to maintain shape and volume up to three months while promoting cellular infiltration and tissue integration. Copyright © 2016 Elsevier Ltd. All rights reserved.

Balancing Power Absorption and Structural Loading for a Novel Fixed-Bottom Wave Energy Converter with Nonideal Power Take-Off in Regular Waves: Preprint

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

Tom, Nathan M; Yu, Yi-Hsiang; Wright, Alan D

In this work, the net power delivered to the grid from a nonideal power take-off (PTO) is introduced followed by a review of the pseudo-spectral control theory. A power-to-load ratio, used to evaluate the pseudo-spectral controller performance, is discussed, and the results obtained from optimizing a multiterm objective function are compared against results obtained from maximizing the net output power to the grid. Simulation results are then presented for four different oscillating wave energy converter geometries to highlight the potential of combing both geometry and PTO control to maximize power while minimizing loads.

Unveiling Stability Criteria of DNA-Carbon Nanotubes Constructs by Scanning Tunneling Microscopy and Computational Modeling

DOE PAGES

Kilina, Svetlana; Yarotski, Dzmitry A.; Talin, A. Alec; ...

2011-01-01

We present a combined approach that relies on computational simulations and scanning tunneling microscopy (STM) measurements to reveal morphological properties and stability criteria of carbon nanotube-DNA (CNT-DNA) constructs. Application of STM allows direct observation of very stable CNT-DNA hybrid structures with the well-defined DNA wrapping angle of 63.4 ° and a coiling period of 3.3 nm. Using force field simulations, we determine how the DNA-CNT binding energy depends on the sequence and binding geometry of a single strand DNA. This dependence allows us to quantitatively characterize the stability of a hybrid structure with an optimal π-stacking between DNA nucleotides and themore » tube surface and better interpret STM data. Our simulations clearly demonstrate the existence of a very stable DNA binding geometry for (6,5) CNT as evidenced by the presence of a well-defined minimum in the binding energy as a function of an angle between DNA strand and the nanotube chiral vector. This novel approach demonstrates the feasibility of CNT-DNA geometry studies with subnanometer resolution and paves the way towards complete characterization of the structural and electronic properties of drug-delivering systems based on DNA-CNT hybrids as a function of DNA sequence and a nanotube chirality.« less

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

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

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

2015-05-22

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

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

NASA Astrophysics Data System (ADS)

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

2015-05-01

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

Lidar performance analysis

NASA Technical Reports Server (NTRS)

Spiers, Gary D.

1994-01-01

Section 1 details the theory used to build the lidar model, provides results of using the model to evaluate AEOLUS design instrument designs, and provides snapshots of the visual appearance of the coded model. Appendix A contains a Fortran program to calculate various forms of the refractive index structure function. This program was used to determine the refractive index structure function used in the main lidar simulation code. Appendix B contains a memo on the optimization of the lidar telescope geometry for a line-scan geometry. Appendix C contains the code for the main lidar simulation and brief instruction on running the code. Appendix D contains a Fortran code to calculate the maximum permissible exposure for the eye from the ANSI Z136.1-1992 eye safety standards. Appendix E contains a paper on the eye safety analysis of a space-based coherent lidar presented at the 7th Coherent Laser Radar Applications and Technology Conference, Paris, France, 19-23 July 1993.

3D electron tomography of pretreated biomass informs atomic modeling of cellulose microfibrils.

PubMed

Ciesielski, Peter N; Matthews, James F; Tucker, Melvin P; Beckham, Gregg T; Crowley, Michael F; Himmel, Michael E; Donohoe, Bryon S

2013-09-24

Fundamental insights into the macromolecular architecture of plant cell walls will elucidate new structure-property relationships and facilitate optimization of catalytic processes that produce fuels and chemicals from biomass. Here we introduce computational methodology to extract nanoscale geometry of cellulose microfibrils within thermochemically treated biomass directly from electron tomographic data sets. We quantitatively compare the cell wall nanostructure in corn stover following two leading pretreatment strategies: dilute acid with iron sulfate co-catalyst and ammonia fiber expansion (AFEX). Computational analysis of the tomographic data is used to extract mathematical descriptions for longitudinal axes of cellulose microfibrils from which we calculate their nanoscale curvature. These nanostructural measurements are used to inform the construction of atomistic models that exhibit features of cellulose within real, process-relevant biomass. By computational evaluation of these atomic models, we propose relationships between the crystal structure of cellulose Iβ and the nanoscale geometry of cellulose microfibrils.

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

Cylindrical heat conduction and structural acoustic models for enclosed fiber array thermophones.

PubMed

Dzikowicz, Benjamin R; Tressler, James F; Baldwin, Jeffrey W

2017-11-01

Calculation of the heat loss for thermophone heating elements is a function of their geometry and the thermodynamics of their surroundings. Steady-state behavior is difficult to establish or evaluate as heat is only flowing in one direction in the device. However, for a heating element made from an array of carbon fibers in a planar enclosure, several assumptions can be made, leading to simple solutions of the heat equation. These solutions can be used to more carefully determine the efficiency of thermophones of this geometry. Acoustic response is predicted with the application of a Helmholtz resonator and thin plate structural acoustics models. A laboratory thermophone utilizing a sparse horizontal array of fine (6.7 μm diameter) carbon fibers is designed and tested. Experimental results are compared with the model. The model is also used to examine the optimal array density for maximal efficiency.

Structural features of small benzene clusters (C6H6)n (n ≤ 30) as investigated with the all-atom OPLS potential.

PubMed

Takeuchi, Hiroshi

2012-10-18

The structures of the simplest aromatic clusters, benzene clusters (C(6)H(6))(n), are not well elucidated. In the present study, benzene clusters (C(6)H(6))(n) (n ≤ 30) were investigated with the all-atom optimized parameters for liquid simulation (OPLS) potential. The global minima and low-lying minima of the benzene clusters were searched with the heuristic method combined with geometrical perturbations. The structural features and growth sequence of the clusters were examined by carrying out local structure analyses and structural similarity evaluation with rotational constants. Because of the anisotropic interaction between the benzene molecules, the local structures consisting of 13 molecules are considerably deviated from regular icosahedron, and the geometries of some of the clusters are inconsistent with the shapes constructed by the interior molecules. The distribution of the angle between the lines normal to two neighboring benzene rings is anisotropic in the clusters, whereas that in the liquid benzene is nearly isotropic. The geometries and energies of the low-lying configurations and the saddle points between them suggest that most of the configurations previously detected in supersonic expansions take different orientations for one to four neighboring molecules.

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.

Knowledge Discovery for Transonic Regional-Jet Wing through Multidisciplinary Design Exploration

NASA Astrophysics Data System (ADS)

Chiba, Kazuhisa; Obayashi, Shigeru; Morino, Hiroyuki

Data mining is an important facet of solving multi-objective optimization problem. Because it is one of the effective manner to discover the design knowledge in the multi-objective optimization problem which obtains large data. In the present study, data mining has been performed for a large-scale and real-world multidisciplinary design optimization (MDO) to provide knowledge regarding the design space. The MDO among aerodynamics, structures, and aeroelasticity of the regional-jet wing was carried out using high-fidelity evaluation models on the adaptive range multi-objective genetic algorithm. As a result, nine non-dominated solutions were generated and used for tradeoff analysis among three objectives. All solutions evaluated during the evolution were analyzed for the tradeoffs and influence of design variables using a self-organizing map to extract key features of the design space. Although the MDO results showed the inverted gull-wings as non-dominated solutions, one of the key features found by data mining was the non-gull wing geometry. When this knowledge was applied to one optimum solution, the resulting design was found to have better performance compared with the original geometry designed in the conventional manner.

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.

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.

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.

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.

Optimization of chiral lattice based metastructures for broadband vibration suppression using genetic algorithms

NASA Astrophysics Data System (ADS)

Abdeljaber, Osama; Avci, Onur; Inman, Daniel J.

2016-05-01

One of the major challenges in civil, mechanical, and aerospace engineering is to develop vibration suppression systems with high efficiency and low cost. Recent studies have shown that high damping performance at broadband frequencies can be achieved by incorporating periodic inserts with tunable dynamic properties as internal resonators in structural systems. Structures featuring these kinds of inserts are referred to as metamaterials inspired structures or metastructures. Chiral lattice inserts exhibit unique characteristics such as frequency bandgaps which can be tuned by varying the parameters that define the lattice topology. Recent analytical and experimental investigations have shown that broadband vibration attenuation can be achieved by including chiral lattices as internal resonators in beam-like structures. However, these studies have suggested that the performance of chiral lattice inserts can be maximized by utilizing an efficient optimization technique to obtain the optimal topology of the inserted lattice. In this study, an automated optimization procedure based on a genetic algorithm is applied to obtain the optimal set of parameters that will result in chiral lattice inserts tuned properly to reduce the global vibration levels of a finite-sized beam. Genetic algorithms are considered in this study due to their capability of dealing with complex and insufficiently understood optimization problems. In the optimization process, the basic parameters that govern the geometry of periodic chiral lattices including the number of circular nodes, the thickness of the ligaments, and the characteristic angle are considered. Additionally, a new set of parameters is introduced to enable the optimization process to explore non-periodic chiral designs. Numerical simulations are carried out to demonstrate the efficiency of the optimization process.

Concurrent design of quasi-random photonic nanostructures

PubMed Central

Lee, Won-Kyu; Yu, Shuangcheng; Engel, Clifford J.; Reese, Thaddeus; Rhee, Dongjoon; Chen, Wei

2017-01-01

Nanostructured surfaces with quasi-random geometries can manipulate light over broadband wavelengths and wide ranges of angles. Optimization and realization of stochastic patterns have typically relied on serial, direct-write fabrication methods combined with real-space design. However, this approach is not suitable for customizable features or scalable nanomanufacturing. Moreover, trial-and-error processing cannot guarantee fabrication feasibility because processing–structure relations are not included in conventional designs. Here, we report wrinkle lithography integrated with concurrent design to produce quasi-random nanostructures in amorphous silicon at wafer scales that achieved over 160% light absorption enhancement from 800 to 1,200 nm. The quasi-periodicity of patterns, materials filling ratio, and feature depths could be independently controlled. We statistically represented the quasi-random patterns by Fourier spectral density functions (SDFs) that could bridge the processing–structure and structure–performance relations. Iterative search of the optimal structure via the SDF representation enabled concurrent design of nanostructures and processing. PMID:28760975

Design guideline for Si/organic hybrid solar cell with interdigitated back contact structure

NASA Astrophysics Data System (ADS)

Bimo Prakoso, Ari; Rusli; Li, Zeyu; Lu, Chenjin; Jiang, Changyun

2018-03-01

We study the design of Si/organic hybrid (SOH) solar cells with interdigitated back contact (IBC) structure. SOH solar cells formed between n-Si and poly(3,4-ethylenedioxythiophene): polystyrenesulphonate (PEDOT:PSS) is a promising concept that combines the excellent electronic properties of Si with the solution-based processing advantage of an organic polymer. The IBC cell structure is employed to minimize parasitic absorption losses in the organic polymer, eliminate grid shadowing losses, and allow excellent passivation of the front Si surface in one step over a large area. The influence of Si thickness, doping concentration and contact geometry are simulated in this study to optimize the performance of the SOH-IBC solar cell. We found that a high power conversion efficiency of >20% can be achieved for optimized SOH-IBC cell based on a thin c-Si substrate of 40 μm thickness.

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

Shape Optimization and Modular Discretization for the Development of a Morphing Wingtip

NASA Astrophysics Data System (ADS)

Morley, Joshua

Better knowledge in the areas of aerodynamics and optimization has allowed designers to develop efficient wingtip structures in recent years. However, the requirements faced by wingtip devices can be considerably different amongst an aircraft's flight regimes. Traditional static wingtip devices are then a compromise between conflicting requirements, resulting in less than optimal performance within each regime. Alternatively, a morphing wingtip can reconfigure leading to improved performance over a range of dissimilar flight conditions. Developed within this thesis, is a modular morphing wingtip concept that centers on the use of variable geometry truss mechanisms to permit morphing. A conceptual design framework is established to aid in the development of the concept. The framework uses a metaheuristic optimization procedure to determine optimal continuous wingtip configurations. The configurations are then discretized for the modular concept. The functionality of the framework is demonstrated through a design study on a hypothetical wing/winglet within the thesis.

Modular Homogeneous Chromophore–Catalyst Assemblies

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

Mulfort, Karen L.; Utschig, Lisa M.

2016-05-17

Photosynthetic reaction center (RC) proteins convert incident solar energy to chemical energy through a network of molecular cofactors which have been evolutionarily tuned to couple efficient light-harvesting, directional electron transfer, and long-lived charge separation with secondary reaction sequences. These molecular cofactors are embedded within a complex protein environment which precisely positions each cofactor in optimal geometries along efficient electron transfer pathways with localized protein environments facilitating sequential and accumulative charge transfer. By contrast, it is difficult to approach a similar level of structural complexity in synthetic architectures for solar energy conversion. However, by using appropriate self-assembly strategies, we anticipate thatmore » molecular modules, which are independently synthesized and optimized for either light-harvesting or redox catalysis, can be organized into spatial arrangements that functionally mimic natural photosynthesis. In this Account, we describe a modular approach to new structural designs for artificial photosynthesis which is largely inspired by photosynthetic RC proteins. We focus on recent work from our lab which uses molecular modules for light-harvesting or proton reduction catalysis in different coordination geometries and different platforms, spanning from discrete supramolecular assemblies to molecule–nanoparticle hybrids to protein-based biohybrids. Molecular modules are particularly amenable to high-resolution characterization of the ground and excited state of each module using a variety of physical techniques; such spectroscopic interrogation helps our understanding of primary artificial photosynthetic mechanisms. In particular, we discuss the use of transient optical spectroscopy, EPR, and X-ray scattering techniques to elucidate dynamic structural behavior and light-induced kinetics and the impact on photocatalytic mechanism. Two different coordination geometries of supramolecular photocatalyst based on the [Ru(bpy)3]2+ (bpy = 2,2'-bipyridine) light-harvesting module with cobaloxime-based catalyst module are compared, with progress in stabilizing photoinduced charge separation identified. These same modules embedded in the small electron transfer protein ferredoxin exhibit much longer charge-separation, enabled by stepwise electron transfer through the native [2Fe-2S] cofactor. We anticipate that the use of interchangeable, molecular modules which can interact in different coordination geometries or within entirely different structural platforms will provide important fundamental insights into the effect of environment on parameters such as electron transfer and charge separation, and ultimately drive more efficient designs for artificial photosynthesis.« less

Optimization of chiral structures for microscale propulsion.

PubMed

Keaveny, Eric E; Walker, Shawn W; Shelley, Michael J

2013-02-13

Recent advances in micro- and nanoscale fabrication techniques allow for the construction of rigid, helically shaped microswimmers that can be actuated using applied magnetic fields. These swimmers represent the first steps toward the development of microrobots for targeted drug delivery and minimally invasive surgical procedures. To assess the performance of these devices and improve on their design, we perform shape optimization computations to determine swimmer geometries that maximize speed in the direction of a given applied magnetic torque. We directly assess aspects of swimmer shapes that have been developed in previous experimental studies, including helical propellers with elongated cross sections and attached payloads. From these optimizations, we identify key improvements to existing designs that result in swimming speeds that are 70-470% of their original values.

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.

Geometrical effect, optimal design and controlled fabrication of bio-inspired micro/nanotextures for superhydrophobic surfaces

NASA Astrophysics Data System (ADS)

Ma, F. M.; Li, W.; Liu, A. H.; Yu, Z. L.; Ruan, M.; Feng, W.; Chen, H. X.; Chen, Y.

2017-09-01

Superhydrophobic surfaces with high water contact angles and low contact angle hysteresis or sliding angles have received tremendous attention for both academic research and industrial applications in recent years. In general, such surfaces possess rough microtextures, particularly, show micro/nano hierarchical structures like lotus leaves. Now it has been recognized that to achieve the artificial superhydrophobic surfaces, the simple and effective strategy is to mimic such hierarchical structures. However, fabrications of such structures for these artificial surfaces involve generally expensive and complex processes. On the other hand, the relationships between structural parameters of various surface topography and wetting properties have not been fully understood yet. In order to provide guidance for the simple fabrication and particularly, to promote practical applications of superhydrophobic surfaces, the geometrical designs of optimal microtextures or patterns have been proposed. In this work, the recent developments on geometrical effect, optimal design and controlled fabrication of various superhydrophobic structures, such as unitary, anisotropic, dual-scale hierarchical, and some other surface geometries, are reviewed. The effects of surface topography and structural parameters on wetting states (composite and noncomposite) and wetting properties (contact angle, contact angle hysteresis and sliding angle) as well as adhesive forces are discussed in detail. Finally, the research prospects in this field are briefly addressed.

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

NASA Astrophysics Data System (ADS)

Motta, Mario; Zhang, Shiwei

2018-05-01

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

Design Oriented Structural Modeling for Airplane Conceptual Design Optimization

NASA Technical Reports Server (NTRS)

Livne, Eli

1999-01-01

The main goal for research conducted with the support of this grant was to develop design oriented structural optimization methods for the conceptual design of airplanes. Traditionally in conceptual design airframe weight is estimated based on statistical equations developed over years of fitting airplane weight data in data bases of similar existing air- planes. Utilization of such regression equations for the design of new airplanes can be justified only if the new air-planes use structural technology similar to the technology on the airplanes in those weight data bases. If any new structural technology is to be pursued or any new unconventional configurations designed the statistical weight equations cannot be used. In such cases any structural weight estimation must be based on rigorous "physics based" structural analysis and optimization of the airframes under consideration. Work under this grant progressed to explore airframe design-oriented structural optimization techniques along two lines of research: methods based on "fast" design oriented finite element technology and methods based on equivalent plate / equivalent shell models of airframes, in which the vehicle is modelled as an assembly of plate and shell components, each simulating a lifting surface or nacelle / fuselage pieces. Since response to changes in geometry are essential in conceptual design of airplanes, as well as the capability to optimize the shape itself, research supported by this grant sought to develop efficient techniques for parametrization of airplane shape and sensitivity analysis with respect to shape design variables. Towards the end of the grant period a prototype automated structural analysis code designed to work with the NASA Aircraft Synthesis conceptual design code ACS= was delivered to NASA Ames.

Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

DTIC Science & Technology

2017-05-05

dependent density functional theory (TD-DFT). The size of the clusters considered is relatively large compared to those considered in previous studies...are characterized by many different geometries, which potentially can be optimized with respect to specific materials design criteria, i.e., molecular...SixOy molecular clusters using density functional theory (DFT). The size of the clusters considered, however, is relatively large compared to those

Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Bo, Zheng; Li, Changwen; Yang, Huachao; Ostrikov, Kostya; Yan, Jianhua; Cen, Kefa

2018-06-01

Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode-electrolyte interactions is of vital importance to enhance device performance for practical applications. Molecular dynamics (MD) simulations could provide theoretical guidelines for the optimal design of electrodes and the improvement of capacitive performances, e.g., energy density and power density. Here we discuss recent MD simulation studies on energy storage performance of electrode materials containing porous to nanostructures. The energy storage properties are related to the electrode structures, including electrode geometry and electrode modifications. Altering electrode geometry, i.e., pore size and surface topography, can influence EDL capacitance. We critically examine different types of electrode modifications, such as altering the arrangement of carbon atoms, doping heteroatoms and defects, which can change the quantum capacitance. The enhancement of power density can be achieved by the intensified ion dynamics and shortened ion pathway. Rational control of the electrode morphology helps improve the ion dynamics by decreasing the ion diffusion pathway. Tuning the surface properties (e.g., the affinity between the electrode and the ions) can affect the ion-packing phenomena. Our critical analysis helps enhance the energy and power densities of EDLCs by modulating the corresponding electrode structures and surface properties.[Figure not available: see fulltext.

Porous composite with negative thermal expansion obtained by photopolymer additive manufacturing

NASA Astrophysics Data System (ADS)

Takezawa, Akihiro; Kobashi, Makoto; Kitamura, Mitsuru

2015-07-01

Additive manufacturing (AM) could be a novel method of fabricating composite and porous materials having various effective performances based on mechanisms of their internal geometries. Materials fabricated by AM could rapidly be used in industrial application since they could easily be embedded in the target part employing the same AM process used for the bulk material. Furthermore, multi-material AM has greater potential than usual single-material AM in producing materials with effective properties. Negative thermal expansion is a representative effective material property realized by designing a composite made of two materials with different coefficients of thermal expansion. In this study, we developed a porous composite having planar negative thermal expansion by employing multi-material photopolymer AM. After measurement of the physical properties of bulk photopolymers, the internal geometry was designed by topology optimization, which is the most effective structural optimization in terms of both minimizing thermal stress and maximizing stiffness. The designed structure was converted to a three-dimensional stereolithography (STL) model, which is a native digital format of AM, and assembled as a test piece. The thermal expansions of the specimens were measured using a laser scanning dilatometer. Negative thermal expansion corresponding to less than -1 × 10-4 K-1 was observed for each test piece of the N = 3 experiment.

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.

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.

Pre-evaluation and interactive editing of B-spline and GERBS curves and surfaces

NASA Astrophysics Data System (ADS)

Laksâ, Arne

2017-12-01

Interactive computer based geometry editing is very useful for designers and artists. Our goal has been to develop useful tools for geometry editing in a way that increases the ability for creative design. When we interactively editing geometry, we want to see the change happening gradually and smoothly on the screen. Pre-evaluation is a tool for increasing the speed of the graphics when doing interactive affine operation on control points and control surfaces. It is then possible to add details on surfaces, and change shape in a smooth and continuous way. We use pre-evaluation on basis functions, on blending functions and on local surfaces. Pre-evaluation can be made hierarchi-cally and is thus useful for local refinements. Sampling and plotting of curves, surfaces and volumes can today be handled by the GPU and it is therefore important to have a structured organization and updating system to be able to make interactive editing as smooth and user friendly as possible. In the following, we will show a structure for pre-evaluation and an optimal organisation of the computation and we will show the effect of implementing both of these techniques.

Ab Initio Study of Structural and Electronic Properties of (ZnO) n "Magical" Nanoclusters n = (34, 60)

NASA Astrophysics Data System (ADS)

Bovhyra, Rostyslav; Popovych, Dmytro; Bovgyra, Oleg; Serednytski, Andrew

2017-01-01

Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO) n ( n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)34 nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO)60 nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO)12 nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO)12 clusters with common quadrangle edges.

Problem Solving through an Optimization Problem in Geometry

ERIC Educational Resources Information Center

Poon, Kin Keung; Wong, Hang-Chi

2011-01-01

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

Design and Optimization of AlN based RF MEMS Switches

NASA Astrophysics Data System (ADS)

Hasan Ziko, Mehadi; Koel, Ants

2018-05-01

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

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

Structural dynamics analysis

NASA Technical Reports Server (NTRS)

Housner, J. M.; Anderson, M.; Belvin, W.; Horner, G.

1985-01-01

Dynamic analysis of large space antenna systems must treat the deployment as well as vibration and control of the deployed antenna. Candidate computer programs for deployment dynamics, and issues and needs for future program developments are reviewed. Some results for mast and hoop deployment are also presented. Modeling of complex antenna geometry with conventional finite element methods and with repetitive exact elements is considered. Analytical comparisons with experimental results for a 15 meter hoop/column antenna revealed the importance of accurate structural properties including nonlinear joints. Slackening of cables in this antenna is also a consideration. The technology of designing actively damped structures through analytical optimization is discussed and results are 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.

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.

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.

A Novel Shape Parameterization Approach

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

1999-01-01

This paper presents a novel parameterization approach for complex shapes suitable for a multidisciplinary design optimization application. The approach consists of two basic concepts: (1) parameterizing the shape perturbations rather than the geometry itself and (2) performing the shape deformation by means of the soft objects animation algorithms used in computer graphics. Because the formulation presented in this paper is independent of grid topology, we can treat computational fluid dynamics and finite element grids in a similar manner. The proposed approach is simple, compact, and efficient. Also, the analytical sensitivity derivatives are easily computed for use in a gradient-based optimization. This algorithm is suitable for low-fidelity (e.g., linear aerodynamics and equivalent laminated plate structures) and high-fidelity analysis tools (e.g., nonlinear computational fluid dynamics and detailed finite element modeling). This paper contains the implementation details of parameterizing for planform, twist, dihedral, thickness, and camber. The results are presented for a multidisciplinary design optimization application consisting of nonlinear computational fluid dynamics, detailed computational structural mechanics, performance, and a simple propulsion module.

Analytic energy gradient of projected Hartree-Fock within projection after variation

NASA Astrophysics Data System (ADS)

Uejima, Motoyuki; Ten-no, Seiichiro

2017-03-01

We develop a geometrical optimization technique for the projection-after-variation (PAV) scheme of the recently refined projected Hartree-Fock (PHF) as a fast alternative to the variation-after-projection (VAP) approach for optimizing the structures of molecules/clusters in symmetry-adapted electronic states at the mean-field computational cost. PHF handles the nondynamic correlation effects by restoring the symmetry of a broken-symmetry single reference wavefunction and moreover enables a black-box treatment of orbital selections. Using HF orbitals instead of PHF orbitals, our approach saves the computational cost for the orbital optimization, avoiding the convergence problem that sometimes emerges in the VAP scheme. We show that PAV-PHF provides geometries comparable to those of the complete active space self-consistent field and VAP-PHF for the tested systems, namely, CH2, O3, and the [Cu2O2 ] 2 + core, where nondynamic correlation is abundant. The proposed approach is useful for large systems mainly dominated by nondynamic correlation to find stable structures in many symmetry-adapted states.

PDB_REDO: constructive validation, more than just looking for errors.

PubMed

Joosten, Robbie P; Joosten, Krista; Murshudov, Garib N; Perrakis, Anastassis

2012-04-01

Developments of the PDB_REDO procedure that combine re-refinement and rebuilding within a unique decision-making framework to improve structures in the PDB are presented. PDB_REDO uses a variety of existing and custom-built software modules to choose an optimal refinement protocol (e.g. anisotropic, isotropic or overall B-factor refinement, TLS model) and to optimize the geometry versus data-refinement weights. Next, it proceeds to rebuild side chains and peptide planes before a final optimization round. PDB_REDO works fully automatically without the need for intervention by a crystallographic expert. The pipeline was tested on 12 000 PDB entries and the great majority of the test cases improved both in terms of crystallographic criteria such as R(free) and in terms of widely accepted geometric validation criteria. It is concluded that PDB_REDO is useful to update the otherwise `static' structures in the PDB to modern crystallographic standards. The publically available PDB_REDO database provides better model statistics and contributes to better refinement and validation targets.

PDB_REDO: constructive validation, more than just looking for errors

PubMed Central

Joosten, Robbie P.; Joosten, Krista; Murshudov, Garib N.; Perrakis, Anastassis

2012-01-01

Developments of the PDB_REDO procedure that combine re-refinement and rebuilding within a unique decision-making framework to improve structures in the PDB are presented. PDB_REDO uses a variety of existing and custom-built software modules to choose an optimal refinement protocol (e.g. anisotropic, isotropic or overall B-factor refinement, TLS model) and to optimize the geometry versus data-refinement weights. Next, it proceeds to rebuild side chains and peptide planes before a final optimization round. PDB_REDO works fully automatically without the need for intervention by a crystallographic expert. The pipeline was tested on 12 000 PDB entries and the great majority of the test cases improved both in terms of crystallographic criteria such as R free and in terms of widely accepted geometric validation criteria. It is concluded that PDB_REDO is useful to update the otherwise ‘static’ structures in the PDB to modern crystallographic standards. The publically available PDB_REDO database provides better model statistics and contributes to better refinement and validation targets. PMID:22505269

Adaptive Modeling, Engineering Analysis and Design of Advanced Aerospace Vehicles

NASA Technical Reports Server (NTRS)

Mukhopadhyay, Vivek; Hsu, Su-Yuen; Mason, Brian H.; Hicks, Mike D.; Jones, William T.; Sleight, David W.; Chun, Julio; Spangler, Jan L.; Kamhawi, Hilmi; Dahl, Jorgen L.

2006-01-01

This paper describes initial progress towards the development and enhancement of a set of software tools for rapid adaptive modeling, and conceptual design of advanced aerospace vehicle concepts. With demanding structural and aerodynamic performance requirements, these high fidelity geometry based modeling tools are essential for rapid and accurate engineering analysis at the early concept development stage. This adaptive modeling tool was used for generating vehicle parametric geometry, outer mold line and detailed internal structural layout of wing, fuselage, skin, spars, ribs, control surfaces, frames, bulkheads, floors, etc., that facilitated rapid finite element analysis, sizing study and weight optimization. The high quality outer mold line enabled rapid aerodynamic analysis in order to provide reliable design data at critical flight conditions. Example application for structural design of a conventional aircraft and a high altitude long endurance vehicle configuration are presented. This work was performed under the Conceptual Design Shop sub-project within the Efficient Aerodynamic Shape and Integration project, under the former Vehicle Systems Program. The project objective was to design and assess unconventional atmospheric vehicle concepts efficiently and confidently. The implementation may also dramatically facilitate physics-based systems analysis for the NASA Fundamental Aeronautics Mission. In addition to providing technology for design and development of unconventional aircraft, the techniques for generation of accurate geometry and internal sub-structure and the automated interface with the high fidelity analysis codes could also be applied towards the design of vehicles for the NASA Exploration and Space Science Mission projects.

The role of molecular structure of sugar-phosphate backbone and nucleic acid bases in the formation of single-stranded and double-stranded DNA structures.

PubMed

Poltev, Valeri; Anisimov, Victor M; Danilov, Victor I; Garcia, Dolores; Sanchez, Carolina; Deriabina, Alexandra; Gonzalez, Eduardo; Rivas, Francisco; Polteva, Nina

2014-06-01

Our previous DFT computations of deoxydinucleoside monophosphate complexes with Na(+)-ions (dDMPs) have demonstrated that the main characteristics of Watson-Crick (WC) right-handed duplex families are predefined in the local energy minima of dDMPs. In this work, we study the mechanisms of contribution of chemically monotonous sugar-phosphate backbone and the bases into the double helix irregularity. Geometry optimization of sugar-phosphate backbone produces energy minima matching the WC DNA conformations. Studying the conformational variability of dDMPs in response to sequence permutation, we found that simple replacement of bases in the previously fully optimized dDMPs, e.g. by constructing Pyr-Pur from Pur-Pyr, and Pur-Pyr from Pyr-Pur sequences, while retaining the backbone geometry, automatically produces the mutual base position characteristic of the target sequence. Based on that, we infer that the directionality and the preferable regions of the sugar-phosphate torsions, combined with the difference of purines from pyrimidines in ring shape, determines the sequence dependence of the structure of WC DNA. No such sequence dependence exists in dDMPs corresponding to other DNA conformations (e.g., Z-family and Hoogsteen duplexes). Unlike other duplexes, WC helix is unique by its ability to match the local energy minima of the free single strand to the preferable conformations of the duplex. Copyright © 2013 Wiley Periodicals, Inc.

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.

Evaluation of High Temperature Knitted Spring Tubes for Structural Seal Applications

NASA Technical Reports Server (NTRS)

Taylor, Shawn C.; DeMange, Jeffrey J.; Dunlap, Patrick H., Jr.; Steinetz, Bruce M.

2004-01-01

Control surface seals are crucial to current and future space vehicles, as they are used to seal the gaps surrounding body flaps, elevons, and other actuated exterior surfaces. During reentry, leakage of high temperature gases through these gaps could damage underlying lower temperature structures such as rudder drive motors and mechanical actuators, resulting in impaired vehicle control. To be effective, control surface seals must shield lower temperature structures from heat transfer by maintaining sufficient resiliency to remain in contact with opposing sealing surfaces through multiple compression cycles. The current seal exhibits significant loss of resiliency after a few compression cycles at elevated temperatures (i.e., 1900 F) and therefore would be inadequate for advanced space vehicles. This seal utilizes a knitted Inconel X-750 spring tube as its primary resilient element. As part of a larger effort to enhance seal resiliency, researchers at the NASA Glenn Research Center performed high temperature compression testing (up to 2000 F) on candidate spring tube designs employing material substitutions and modified geometries. These tests demonstrated significant improvements in spring tube resiliency (5.5x better at 1750 F) through direct substitution of heat treated Rene 41 alloy in the baseline knit design. The impact of geometry modification was minor within the range of parameters tested, however trends did suggest that moderate resiliency improvements could be obtained by optimizing the current spring tube geometry.

Multiwalled carbon nanotubes for stray light suppression in space flight instruments

NASA Astrophysics Data System (ADS)

Hagopian, John G.; Getty, Stephanie A.; Quijada, Manuel; Tveekrem, June; Shiri, Ron; Roman, Patrick; Butler, James; Georgiev, Georgi; Livas, Jeff; Hunt, Cleophus; Maldonado, Alejandro; Talapatra, Saikat; Zhang, Xianfeng; Papadakis, Stergios J.; Monica, Andrew H.; Deglau, David

2010-08-01

Observations of the Earth are extremely challenging; its large angular extent floods scientific instruments with high flux within and adjacent to the desired field of view. This bright light diffracts from instrument structures, rattles around and invariably contaminates measurements. Astrophysical observations also are impacted by stray light that obscures very dim objects and degrades signal to noise in spectroscopic measurements. Stray light is controlled by utilizing low reflectance structural surface treatments and by using baffles and stops to limit this background noise. In 2007 GSFC researchers discovered that Multiwalled Carbon Nanotubes (MWCNTs) are exceptionally good absorbers, with potential to provide order-of-magnitude improvement over current surface treatments and a resulting factor of 10,000 reduction in stray light when applied to an entire optical train. Development of this technology will provide numerous benefits including: a.) simplification of instrument stray light controls to achieve equivalent performance, b.) increasing observational efficiencies by recovering currently unusable scenes in high contrast regions, and c.) enabling low-noise observations that are beyond current capabilities. Our objective was to develop and apply MWCNTs to instrument components to realize these benefits. We have addressed the technical challenges to advance the technology by tuning the MWCNT geometry using a variety of methods to provide a factor of 10 improvement over current surface treatments used in space flight hardware. Techniques are being developed to apply the optimized geometry to typical instrument components such as spiders, baffles and tubes. Application of the nanostructures to alternate materials (or by contact transfer) is also being investigated. In addition, candidate geometries have been tested and optimized for robustness to survive integration, testing, launch and operations associated with space flight hardware. The benefits of this technology extend to space science where observations of extremely dim objects require suppression of stray light.

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.

Global optimization of cholic acid aggregates

NASA Astrophysics Data System (ADS)

Jójárt, Balázs; Viskolcz, Béla; Poša, Mihalj; Fejer, Szilard N.

2014-04-01

In spite of recent investigations into the potential pharmaceutical importance of bile acids as drug carriers, the structure of bile acid aggregates is largely unknown. Here, we used global optimization techniques to find the lowest energy configurations for clusters composed between 2 and 10 cholate molecules, and evaluated the relative stabilities of the global minima. We found that the energetically most preferred geometries for small aggregates are in fact reverse micellar arrangements, and the classical micellar behaviour (efficient burial of hydrophobic parts) is achieved only in systems containing more than five cholate units. Hydrogen bonding plays a very important part in keeping together the monomers, and among the size range considered, the most stable structure was found to be the decamer, having 17 hydrogen bonds. Molecular dynamics simulations showed that the decamer has the lowest dissociation propensity among the studied aggregation numbers.

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

Porphyrin-sensitized solar cells: systematic molecular optimization, coadsorption and cosensitization.

PubMed

Song, Heli; Liu, Qingyun; Xie, Yongshu

2018-02-15

As a promising low-cost solar energy conversion technique, dye-sensitized solar cells have undergone spectacular development since 1991. For practical applications, improvement of power conversion efficiency has always been one of the major research topics. Porphyrins are outstanding sensitizers endowed with strong sunlight harvesting ability in the visible region and multiple reaction sites available for functionalization. However, judicious molecular design in consideration of light-harvest, energy levels, operational dynamics, adsorption geometry and suppression of back reactions is specifically required for achieving excellent photovoltaic performance. This feature article highlights some of the recently developed porphyrin sensitizers, especially focusing on the systematic dye structure optimization approach in combination with coadsorption and cosensitization methods in pursuing higher efficiencies. Herein, we expect to provide more insights into the structure-performance correlation and molecular engineering strategies in a stepwise manner.

Optimal Mass Transport for Statistical Estimation, Image Analysis, Information Geometry, and Control

DTIC Science & Technology

2017-01-10

Metric Uncertainty for Spectral Estimation based on Nevanlinna-Pick Interpolation, (with J. Karlsson) Intern. Symp. on the Math . Theory of Networks and...Systems, Melbourne 2012. 22. Geometric tools for the estimation of structured covariances, (with L. Ning, X. Jiang) Intern. Symposium on the Math . Theory...estimation and the reversibility of stochastic processes, (with Y. Chen, J. Karlsson) Proc. Int. Symp. on Math . Theory of Networks and Syst., July

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

Integrating NOE and RDC using sum-of-squares relaxation for protein structure determination.

PubMed

Khoo, Y; Singer, A; Cowburn, D

2017-07-01

We revisit the problem of protein structure determination from geometrical restraints from NMR, using convex optimization. It is well-known that the NP-hard distance geometry problem of determining atomic positions from pairwise distance restraints can be relaxed into a convex semidefinite program (SDP). However, often the NOE distance restraints are too imprecise and sparse for accurate structure determination. Residual dipolar coupling (RDC) measurements provide additional geometric information on the angles between atom-pair directions and axes of the principal-axis-frame. The optimization problem involving RDC is highly non-convex and requires a good initialization even within the simulated annealing framework. In this paper, we model the protein backbone as an articulated structure composed of rigid units. Determining the rotation of each rigid unit gives the full protein structure. We propose solving the non-convex optimization problems using the sum-of-squares (SOS) hierarchy, a hierarchy of convex relaxations with increasing complexity and approximation power. Unlike classical global optimization approaches, SOS optimization returns a certificate of optimality if the global optimum is found. Based on the SOS method, we proposed two algorithms-RDC-SOS and RDC-NOE-SOS, that have polynomial time complexity in the number of amino-acid residues and run efficiently on a standard desktop. In many instances, the proposed methods exactly recover the solution to the original non-convex optimization problem. To the best of our knowledge this is the first time SOS relaxation is introduced to solve non-convex optimization problems in structural biology. We further introduce a statistical tool, the Cramér-Rao bound (CRB), to provide an information theoretic bound on the highest resolution one can hope to achieve when determining protein structure from noisy measurements using any unbiased estimator. Our simulation results show that when the RDC measurements are corrupted by Gaussian noise of realistic variance, both SOS based algorithms attain the CRB. We successfully apply our method in a divide-and-conquer fashion to determine the structure of ubiquitin from experimental NOE and RDC measurements obtained in two alignment media, achieving more accurate and faster reconstructions compared to the current state of the art.

Supersonic Wing Optimization Using SpaRibs

NASA Technical Reports Server (NTRS)

Locatelli, David; Mulani, Sameer B.; Liu, Qiang; Tamijani, Ali Y.; Kapania, Rakesh K.

2014-01-01

This research investigates the advantages of using curvilinear spars and ribs, termed SpaRibs, to design a supersonic aircraft wing-box in comparison to the use of classic design concepts that employ straight spars and ribs. The objective is to achieve a more efficient load-bearing mechanism and to passively control the deformation of the structure under the flight loads. Moreover, the use of SpaRibs broadens the design space and allows for natural frequencies and natural mode shape tailoring. The SpaRibs concept is implemented in a new optimization MATLAB-based framework referred to as EBF3SSWingOpt. This optimization scheme performs both the sizing and the shaping of the internal structural elements, connecting the optimizer with the analysis software. The shape of the SpaRibs is parametrically defined using the so called Linked Shape method. Each set of SpaRibs is placed in a one by one square domain of the natural space. The set of curves is subsequently transformed in the physical space for creating the wing structure geometry layout. The shape of each curve of each set is unique; however, mathematical relations link the curvature in an effort to reduce the number of design variables. The internal structure of a High Speed Commercial Transport aircraft concept developed by Boeing is optimized subjected to stress, subsonic flutter and supersonic flutter constraints. The results show that the use of the SpaRibs allows for the reduction of the aircraft's primary structure weight without violating the constraints. A weight reduction of about 15 percent is observed.

Computational and spectroscopic studies of a new Schiff base 3-hydroxy-4-methoxybenzylidene(2-hydroxyphenyl)amine and molecular structure of its corresponding zwitterionic form.

PubMed

Habibi, Mohammad Hossein; Shojaee, Elahe; Ranjbar, Mahnaz; Memarian, Hamid Reza; Kanayama, Akihiko; Suzuki, Takayoshi

2013-03-15

Computational and spectroscopic properties of a novel Schiff base compound, 3-hydroxy-4-methoxybenzylidene(2-hydroxyphenyl)amine were studied. The crystal structures of the title compound and its corresponding zwitterionic form were analyzed by X-ray diffraction. The presence of N-H, C-O and C=N stretching vibrations in IR spectrum strongly suggest that the title compound has zwitterionic form in the solid state. Molecular geometry of the title compound in the ground state has been calculated using the density functional method (DFT) at B3LYP 6-31++G(d,p) basis set and was compared with the experimental data. The calculated results of the title compound show that the optimized geometry can well reproduce the crystal structure. The molecule shows absorption bands at 345 and 363 nm in EtOH. The shoulder-shaped bands at 415 nm can be assigned to n→π(*) transitions. The absorption band is observed at 285 nm in EtOH corresponds to the π→π(*) transitions. Copyright © 2012 Elsevier B.V. All rights reserved.

Multi-objective design optimization of antenna structures using sequential domain patching with automated patch size determination

NASA Astrophysics Data System (ADS)

Koziel, Slawomir; Bekasiewicz, Adrian

2018-02-01

In this article, a simple yet efficient and reliable technique for fully automated multi-objective design optimization of antenna structures using sequential domain patching (SDP) is discussed. The optimization procedure according to SDP is a two-step process: (i) obtaining the initial set of Pareto-optimal designs representing the best possible trade-offs between considered conflicting objectives, and (ii) Pareto set refinement for yielding the optimal designs at the high-fidelity electromagnetic (EM) simulation model level. For the sake of computational efficiency, the first step is realized at the level of a low-fidelity (coarse-discretization) EM model by sequential construction and relocation of small design space segments (patches) in order to create a path connecting the extreme Pareto front designs obtained beforehand. The second stage involves response correction techniques and local response surface approximation models constructed by reusing EM simulation data acquired in the first step. A major contribution of this work is an automated procedure for determining the patch dimensions. It allows for appropriate selection of the number of patches for each geometry variable so as to ensure reliability of the optimization process while maintaining its low cost. The importance of this procedure is demonstrated by comparing it with uniform patch dimensions.

Integration of a CAD System Into an MDO Framework

NASA Technical Reports Server (NTRS)

Townsend, J. C.; Samareh, J. A.; Weston, R. P.; Zorumski, W. E.

1998-01-01

NASA Langley has developed a heterogeneous distributed computing environment, called the Framework for Inter-disciplinary Design Optimization, or FIDO. Its purpose has been to demonstrate framework technical feasibility and usefulness for optimizing the preliminary design of complex systems and to provide a working environment for testing optimization schemes. Its initial implementation has been for a simplified model of preliminary design of a high-speed civil transport. Upgrades being considered for the FIDO system include a more complete geometry description, required by high-fidelity aerodynamics and structures codes and based on a commercial Computer Aided Design (CAD) system. This report presents the philosophy behind some of the decisions that have shaped the FIDO system and gives a brief case study of the problems and successes encountered in integrating a CAD system into the FEDO framework.

Reliable Thermoelectric Module Design under Opposing Requirements from Structural and Thermoelectric Considerations

NASA Astrophysics Data System (ADS)

Karri, Naveen K.; Mo, Changki

2018-06-01

Structural reliability of thermoelectric generation (TEG) systems still remains an issue, especially for applications such as large-scale industrial or automobile exhaust heat recovery, in which TEG systems are subject to dynamic loads and thermal cycling. Traditional thermoelectric (TE) system design and optimization techniques, focused on performance alone, could result in designs that may fail during operation as the geometric requirements for optimal performance (especially the power) are often in conflict with the requirements for mechanical reliability. This study focused on reducing the thermomechanical stresses in a TEG system without compromising the optimized system performance. Finite element simulations were carried out to study the effect of TE element (leg) geometry such as leg length and cross-sectional shape under constrained material volume requirements. Results indicated that the element length has a major influence on the element stresses whereas regular cross-sectional shapes have minor influence. The impact of TE element stresses on the mechanical reliability is evaluated using brittle material failure theory based on Weibull analysis. An alternate couple configuration that relies on the industry practice of redundant element design is investigated. Results showed that the alternate configuration considerably reduced the TE element and metallization stresses, thereby enhancing the structural reliability, with little trade-off in the optimized performance. The proposed alternate configuration could serve as a potential design modification for improving the reliability of systems optimized for thermoelectric performance.

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

Engineering New Aptamer Geometries for Electrochemical Aptamer-Based Sensors

PubMed Central

White, Ryan J.; Plaxco, Kevin W.

2010-01-01

Electrochemical aptamer-based sensors (E-AB sensors) represent a promising new approach to the detection of small molecules. E-AB sensors comprise an aptamer that is attached at one end to an electrode surface. The distal end of the aptamer probed is modified with an electroactive redox marker for signal transduction. Herein we report on the optimization of a cocaine-detecting E-AB sensor via optimization of the geometry of the aptamer. We explore two new aptamer architectures, one in which we concatenate three cocaine aptamers into a poly-aptamer and a second in which we divide the cocaine aptamer into pieces connected via an unstructured, 60-thymine linker. Both of these structures are designed such that the reporting redox tag will be located farther from the electrode in the unfolded, target-free conformation. Consistent with this, we find that signal gains of these two constructs are two to three times higher than that of the original E-AB architecture. Likewise all three architectures are selective enough to deploy directly in complex sample matrices, such as undiluted whole blood, with all three sensors successfully detecting the presence of cocaine. The findings in this ongoing study should be of value in future efforts to optimize the signaling of electrochemical aptamer-based sensors. PMID:20436792

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Tanış, Emine; Babur Sas, Emine; Kurban, Mustafa; Kurt, Mustafa

2018-02-01

The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester (4FPBAPE) molecule were performed in this work. 1H, 13C NMR and UV-Vis spectra were tested in dimethyl sulfoxide (DMSO). The structural, spectroscopic properties and energies of 4FPBAPE were obtained for two potential conformers from density functional theory (DFT) with B3LYP/6-311G (d, p) and CAM-B3LYP/6-311G (d, p) basis sets. The optimal geometry of those structures was obtained according to the position of oxygen atom upon determining the scan coordinates for each conformation. The most stable conformer was found as the A2 form. The fundamental vibrations were determined based on optimized structure in terms of total energy distribution. Electronic properties such as oscillator strength, wavelength, excitation energy, HOMO, LUMO and molecular electrostatic potential and structural properties such as radial distribution functions (RDF) and probability density depending on coordination number are presented. Theoretical results of 4-FPBAPE spectra were found to be compatible with observed spectra.

DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties

NASA Astrophysics Data System (ADS)

Sienkiewicz-Gromiuk, Justyna

2018-01-01

The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state. The detailed vibrational interpretation of experimental infrared and Raman bands was performed on the basis of theoretically simulated ESFF-scaled wavenumbers calculated for the monomer and dimer structures of Hbta. The electronic characteristics of Hbta is also presented in terms of Mulliken atomic charges, frontier molecular orbitals and global reactivity descriptors. Additionally, the MEP and ESP surfaces were computed to predict coordination sites for potential metal complex formation.

SASS: A symmetry adapted stochastic search algorithm exploiting site symmetry

NASA Astrophysics Data System (ADS)

Wheeler, Steven E.; Schleyer, Paul v. R.; Schaefer, Henry F.

2007-03-01

A simple symmetry adapted search algorithm (SASS) exploiting point group symmetry increases the efficiency of systematic explorations of complex quantum mechanical potential energy surfaces. In contrast to previously described stochastic approaches, which do not employ symmetry, candidate structures are generated within simple point groups, such as C2, Cs, and C2v. This facilitates efficient sampling of the 3N-6 Pople's dimensional configuration space and increases the speed and effectiveness of quantum chemical geometry optimizations. Pople's concept of framework groups [J. Am. Chem. Soc. 102, 4615 (1980)] is used to partition the configuration space into structures spanning all possible distributions of sets of symmetry equivalent atoms. This provides an efficient means of computing all structures of a given symmetry with minimum redundancy. This approach also is advantageous for generating initial structures for global optimizations via genetic algorithm and other stochastic global search techniques. Application of the SASS method is illustrated by locating 14 low-lying stationary points on the cc-pwCVDZ ROCCSD(T) potential energy surface of Li5H2. The global minimum structure is identified, along with many unique, nonintuitive, energetically favorable isomers.

Crystal structure, spectral property, antimicrobial activity and DFT calculation of N-(coumarin-3-yl)-N‧-(2-amino-5-phenyl-1,3,4-thiadiazol-2-yl) urea

NASA Astrophysics Data System (ADS)

Zhang, Hong-Song; Zhang, Kong-Yan; Chen, Li-Chuan; Li, Yao-Xin; Chai, Lan-Qin

2017-10-01

N-(coumarin-3-yl)-N‧-(2-amino-5-phenyl-1,3,4-thiadiazol-2-yl) urea was synthesized and characterized by elemental analysis, IR, 1H NMR, 13C NMR, UV-Vis and emission spectroscopy, as well as by single-crystal X-ray diffraction. X-ray crystallographic analyses have indicated that the crystal structure consists of two dimethyl sulfoxide (DMSO) solvent molecules and the structural geometry of DMSO is a trigonal pyramid in shape. In the crystal structure, a self-assembling two-dimensional (2-D) layer supramolecular architecture is formed through intermolecular hydrogen bonds, Cdbnd O···π (thiadiazole ring) and π···π stacking interactions. The geometry of the compound has been optimized by the DFT method and the results are compared with the X-ray diffraction data. The electronic transitions and spectral features of the compound were carried out by using DFT/B3LYP method. In addition, the antimicrobial activity was also studied, and the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and HOMO-LUMO gap were also calculated.

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data† †Electronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2θ values derived from the unit cell parameters of different structural models representing form III of m-ABA; Le Bail fitting of the experimental powder XRD pattern of form IV of m-ABA recorded at 70 K using, as the initial structural model, the reported crystal structure following geometry optimization; table of calculated (GIPAW) absolute isotropic NMR shieldings; simulated powder XRD data for the considered structures after precise geometry optimization; experimental 1H MAS NMR spectra of forms III and IV. (pdf) The calculated and experimental data for this study are provided as a supporting dataset from WRAP, the Warwick Research Archive Portal at http://wrap.warwick.ac.uk/91884. See DOI: 10.1039/c7cp04186a

PubMed Central

Zilka, Miri; Dudenko, Dmytro V.; Hughes, Colan E.; Williams, P. Andrew; Sturniolo, Simone; Franks, W. Trent; Pickard, Chris J.

2017-01-01

This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated. PMID:28944393

Boeing's variable geometry chevron: morphing aerospace structures for jet noise reduction

NASA Astrophysics Data System (ADS)

Calkins, Frederick T.; Mabe, James H.; Butler, George W.

2006-03-01

Boeing is applying cutting edge smart material actuators to the next generation morphing technologies for aircraft. This effort has led to the Variable Geometry Chevrons (VGC), which utilize compact, light weight, and robust shape memory alloy (SMA) actuators. These actuators morph the shape of chevrons on the trailing edge of a jet engine in order to optimize acoustic and performance objectives at multiple flight conditions. We have demonstrated a technical readiness level of 7 by successfully flight testing the VGCs on a Boeing 777-300ER with GE-115B engines. In this paper we describe the VGC design, development and performance during flight test. Autonomous operation of the VGCs, which did not require a control system or aircraft power, was demonstrated. A parametric study was conducted showing the influence of VGC configurations on shockcell generated cabin noise reduction during cruise. The VGC system provided a robust test vehicle to explore chevron configurations for community and shockcell noise reduction. Most importantly, the VGC concept demonstrated an exciting capability to optimize jet nozzle performance at multiple flight conditions.

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.

Object detection and imaging with acoustic time reversal mirrors

NASA Astrophysics Data System (ADS)

Fink, Mathias

1993-11-01

Focusing an acoustic wave on an object of unknown shape through an inhomogeneous medium of any geometrical shape is a challenge in underground detection. Optimal detection and imaging of objects needs the development of such focusing techniques. The use of a time reversal mirror (TRM) represents an original solution to this problem. It realizes in real time a focusing process matched to the object shape, to the geometries of the acoustic interfaces and to the geometries of the mirror. It is a self adaptative technique which compensates for any geometrical distortions of the mirror structure as well as for diffraction and refraction effects through the interfaces. Two real time 64 and 128 channel prototypes have been built in our laboratory and TRM experiments demonstrating the TRM performance through inhomogeneous solid and liquid media are presented. Applications to medical therapy (kidney stone detection and destruction) and to nondestructive testing of metallurgical samples of different geometries are described. Extension of this study to underground detection and imaging will be discussed.

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.

Pressure-actuated cellular structures.

PubMed

Pagitz, M; Lamacchia, E; Hol, J M A M

2012-03-01

Shape changing structures will play an important role in future engineering designs since rigid structures are usually only optimal for a small range of service conditions. Hence, a concept for reliable and energy-efficient morphing structures that possess a large strength to self-weight ratio would be widely applicable. We propose a novel concept for morphing structures that is inspired by the nastic movement of plants. The idea is to connect prismatic cells with tailored pentagonal and/or hexagonal cross sections such that the resulting cellular structure morphs into given target shapes for certain cell pressures. An efficient algorithm for computing equilibrium shapes as well as cross-sectional geometries is presented. The potential of this novel concept is demonstrated by several examples that range from a flagellum like propulsion device to a morphing aircraft wing.

The structure of geopolymers - Theoretical studies

NASA Astrophysics Data System (ADS)

Koleżyński, Andrzej; Król, Magdalena; Żychowicz, Mikołaj

2018-07-01

This work presents the results of DFT and classical mechanics' calculations and theoretical analysis of geopolymer structure. The calculations were carried out using a bottom-up approach (from small oligomers to clusters with increasing size) for various Si:Al ratio. For all model structures after geometry optimization, respective IR spectra were simulated and compared with the experimental ones. The obtained results show that the concordance of simulated spectra with the experiment, for a given Si:Al ratio, increases with the size of the cluster and increasing local order. Moreover, the increase of the level of local disorder (structure "openness") results in significant band splitting, not observable in real geopolymers. This suggest that, in the case of real geopolymeric structures one can expect the presence of reasonably big, ordered structural fragments, analogous to zeolites.

Realistic sampling of amino acid geometries for a multipolar polarizable force field

PubMed Central

Hughes, Timothy J.; Cardamone, Salvatore

2015-01-01

The Quantum Chemical Topological Force Field (QCTFF) uses the machine learning method kriging to map atomic multipole moments to the coordinates of all atoms in the molecular system. It is important that kriging operates on relevant and realistic training sets of molecular geometries. Therefore, we sampled single amino acid geometries directly from protein crystal structures stored in the Protein Databank (PDB). This sampling enhances the conformational realism (in terms of dihedral angles) of the training geometries. However, these geometries can be fraught with inaccurate bond lengths and valence angles due to artefacts of the refinement process of the X‐ray diffraction patterns, combined with experimentally invisible hydrogen atoms. This is why we developed a hybrid PDB/nonstationary normal modes (NM) sampling approach called PDB/NM. This method is superior over standard NM sampling, which captures only geometries optimized from the stationary points of single amino acids in the gas phase. Indeed, PDB/NM combines the sampling of relevant dihedral angles with chemically correct local geometries. Geometries sampled using PDB/NM were used to build kriging models for alanine and lysine, and their prediction accuracy was compared to models built from geometries sampled from three other sampling approaches. Bond length variation, as opposed to variation in dihedral angles, puts pressure on prediction accuracy, potentially lowering it. Hence, the larger coverage of dihedral angles of the PDB/NM method does not deteriorate the predictive accuracy of kriging models, compared to the NM sampling around local energetic minima used so far in the development of QCTFF. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26235784

A mixed valence zinc dithiolene system with spectator metal and reactor ligands.

PubMed

Ratvasky, Stephen C; Mogesa, Benjamin; van Stipdonk, Michael J; Basu, Partha

2016-08-16

Neutral complexes of zinc with N,N'-diisopropylpiperazine-2,3-dithione ( i Pr 2 Dt 0 ) and N,N'-dimethylpiperazine-2,3-dithione (Me 2 Dt 0 ) with chloride or maleonitriledithiolate (mnt 2- ) as coligands have been synthesized and characterized. The molecular structures of these zinc complexes have been determined using single crystal X-ray diffractometry. Complexes recrystallize in monoclinic P type systems with zinc adopting a distorted tetrahedral geometry. Two zinc complexes with mixed-valent dithiolene ligands exhibit ligand-to-ligand charge transfer bands. Optimized geometries, molecular vibrations and electronic structures of charge-transfer complexes were calculated using density functional theory (B3LYP/6-311G+(d,p) level). Redox orbitals are shown to be almost exclusively ligand in nature, with a HOMO based heavily on the electron-rich maleonitriledithiolate ligand, and a LUMO comprised mostly of the electron-deficient dithione ligand. Charge transfer is thus believed to proceed from dithiolate HOMO to dithione LUMO, showing ligand-to-ligand redox interplay across a d 10 metal.

Synthesis, crystal structure, superoxide scavenging activity, anticancer and docking studies of novel adamantyl nitroxide derivatives

NASA Astrophysics Data System (ADS)

Zhu, Xiao-he; Sun, Jin; Wang, Shan; Bu, Wei; Yao, Min-na; Gao, Kai; Song, Ying; Zhao, Jin-yi; Lu, Cheng-tao; Zhang, En-hu; Yang, Zhi-fu; Wen, Ai-dong

2016-03-01

A novel adamantyl nitroxide derivatives has been synthesized and characterized by IR, ESI-MS and elemental analysis. Quantum chemical calculations have also been performed to calculate the molecular geometry using density functional theory (B3LYP) with the 6-31G (d,p) basis set. The calculated results showed that the optimized geometry can well reproduce the crystal structure. The antioxidant and antiproliferative activity were evaluated by superoxide (NBT) and MTT assay. The adamantyl nitroxide derivatives exhibited stronger scavenging ability towards O2· - radicals when compared to Vitamin C, and demonstrated a remarked anticancer activity against all the tested cell lines, especially Bel-7404 cells with IC50 of 43.3 μM, compared to the positive control Sorafenib (IC50 = 92.0 μM). The results of molecular docking within EGFR using AutoDock confirmed that the titled compound favorably fitted into the ATP binding site of EGFR and would be a potential anticancer agent.

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

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

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

2016-06-08

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

A Reinvestigation of the Dimer of para-Benzoquinone with Pyrimidine with MP2, CCSD(T) and DFT using Functionals including those Designed to Describe Dispersion

PubMed Central

Marianski, Mateusz; Oliva, Antoni

2012-01-01

We reevaluate the interaction of pyridine and p-benzoquinone using functionals designed to treat dispersion. We compare the relative energies of four different structures: stacked, T-shaped (identified for the first time) and two planar H-bonded geometries using these functionals (B97-D, ωB97x-D, M05, M05-2X, M06, M06L, M06-2X), other functionals (PBE1PBE, B3LYP, X3LYP), MP2 and CCSD(T) using basis sets as large as cc-pVTZ. The functionals designed to treat dispersion behave erratically as the predictions of the most stable structure vary considerably. MP2 predicts the experimentally observed structure (H-bonded) to be the least stable, while single point CCSD(T) at the MP2 optimized geometry correctly predicts the observed structure to be most stable. We have confirmed the assignment of the experimental structure using new calculations of the vibrational frequency shifts previously used to identify the structure. The MP2/cc-pVTZ vibrational calculations are in excellent agreement with the observations. All methods used to calculate the energies provide vibrational shifts that agree with the observed structure even though most do not predict this structure to be most stable. The implications for evaluating possible π-stacking in biologically important systems are discussed. PMID:22765283

A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.

PubMed

Marianski, Mateusz; Oliva, Antoni; Dannenberg, J J

2012-08-02

We reevaluate the interaction of pyridine and p-benzoquinone using functionals designed to treat dispersion. We compare the relative energies of four different structures: stacked, T-shaped (identified for the first time), and two planar H-bonded geometries using these functionals (B97-D, ωB97x-D, M05, M05-2X, M06, M06L, and M06-2X), other functionals (PBE1PBE, B3LYP, X3LYP), MP2, and CCSD(T) using basis sets as large as cc-pVTZ. The functionals designed to treat dispersion behave erratically as the predictions of the most stable structure vary considerably. MP2 predicts the experimentally observed structure (H-bonded) to be the least stable, while single-point CCSD(T) at the MP2 optimized geometry correctly predicts the observed structure to be the most stable. We have confirmed the assignment of the experimental structure using new calculations of the vibrational frequency shifts previously used to identify the structure. The MP2/cc-pVTZ vibrational calculations are in excellent agreement with the observations. All methods used to calculate the energies provide vibrational shifts that agree with the observed structure even though most do not predict this structure to be most stable. The implications for evaluating possible π-stacking in biologically important systems are discussed.

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

PubMed

Anand, T S; Sujatha, S

2017-08-01

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

Optimisation of the geometry of the drill bit and process parameters for cutting hybrid composite/metal structures in new aircrafts

NASA Astrophysics Data System (ADS)

Isbilir, Ozden

Owing to their desirable strength-to-weight characteristics, carbon fibre reinforced polymer composites have been favourite materials for structural applications in different industries such as aerospace, transport, sports and energy. They provide a weight reduction in whole structure and consequently decrease fuel consumption. The use of lightweight materials such as titanium and its alloys in modern aircrafts has also increased significantly in the last couple of decades. Titanium and its alloys offer high strength/weight ratio, high compressive and tensile strength at high temperatures, low density, excellent corrosion resistance, exceptional erosion resistance, superior fatigue resistance and relatively low modulus of elasticity. Although composite/metal hybrid structures are increasingly used in airframes nowadays, number of studies regarding drilling of composite/metal stacks is very limited. During drilling of multilayer materials different problems may arise due to very different attributes of these materials. Machining conditions of drilling such structures play an important role on tool wear, quality of holes and cost of machining.. The research work in this thesis is aimed to investigate drilling of CFRP/Ti6Al4V hybrid structure and to optimize process parameters and drill geometry. The research work consist complete experimental study including drilling tests, in-situ and post measurements and related analysis; and finite element analysis including fully 3-D finite element models. The experimental investigations focused on drilling outputs such as thrust force, torque, delamination, burr formation, surface roughness and tool wear. An algorithm was developed to analyse drilling induced delamination quantitatively based on the images. In the numerical analysis, novel 3-D finite element models of drilling of CFRP, Ti6Al4V and CFRP/Ti6Al4V hybrid structure were developed with the use of 3-D complex drill geometries. A user defined subroutine was developed to model material and failure behaviour of CFRP. The effects of process parameters on drilling outputs have been investigated and compared with the experimental results. The influences of drill bit geometries have been simulated in this study..

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.

Fractal-Like Materials Design with Optimized Radiative Properties for High-Efficiency Solar Energy Conversion

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

Ho, Clifford K.; Ortega, Jesus D.; Christian, Joshua Mark

Novel designs to increase light trapping and thermal efficiency of concentrating solar receivers at multiple length scales have been conceived, designed, and tested. The fractal-like geometries and features are introduced at both macro (meters) and meso (millimeters to centimeters) scales. Advantages include increased solar absorptance, reduced thermal emittance, and increased thermal efficiency. Radial and linear structures at the meso (tube shape and geometry) and macro (total receiver geometry and configuration) scales redirect reflected solar radiation toward the interior of the receiver for increased absorptance. Hotter regions within the interior of the receiver can reduce thermal emittance due to reduced localmore » view factors to the environment, and higher concentration ratios can be employed with similar surface irradiances to reduce the effective optical aperture, footprint, and thermal losses. Coupled optical/fluid/thermal models have been developed to evaluate the performance of these designs relative to conventional designs. Modeling results showed that fractal-like structures and geometries can increase the effective solar absorptance by 5 – 20% and the thermal efficiency by several percentage points at both the meso and macro scales, depending on factors such as intrinsic absorptance. Meso-scale prototypes were fabricated using additive manufacturing techniques, and a macro-scale bladed receiver design was fabricated using Inconel 625 tubes. On-sun tests were performed using the solar furnace and solar tower at the National Solar Thermal Test facility. The test results demonstrated enhanced solar absorptance and thermal efficiency of the fractal-like designs.« less

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.

SDM - A geodetic inversion code incorporating with layered crust structure and curved fault geometry

NASA Astrophysics Data System (ADS)

Wang, Rongjiang; Diao, Faqi; Hoechner, Andreas

2013-04-01

Currently, inversion of geodetic data for earthquake fault ruptures is most based on a uniform half-space earth model because of its closed-form Green's functions. However, the layered structure of the crust can significantly affect the inversion results. The other effect, which is often neglected, is related to the curved fault geometry. Especially, fault planes of most mega thrust earthquakes vary their dip angle with depth from a few to several tens of degrees. Also the strike directions of many large earthquakes are variable. For simplicity, such curved fault geometry is usually approximated to several connected rectangular segments, leading to an artificial loss of the slip resolution and data fit. In this presentation, we introduce a free FORTRAN code incorporating with the layered crust structure and curved fault geometry in a user-friendly way. The name SDM stands for Steepest Descent Method, an iterative algorithm used for the constrained least-squares optimization. The new code can be used for joint inversion of different datasets, which may include systematic offsets, as most geodetic data are obtained from relative measurements. These offsets are treated as unknowns to be determined simultaneously with the slip unknowns. In addition, a-priori and physical constraints are considered. The a-priori constraint includes the upper limit of the slip amplitude and the variation range of the slip direction (rake angle) defined by the user. The physical constraint is needed to obtain a smooth slip model, which is realized through a smoothing term to be minimized with the misfit to data. In difference to most previous inversion codes, the smoothing can be optionally applied to slip or stress-drop. The code works with an input file, a well-documented example of which is provided with the source code. Application examples are demonstrated.

Hyperthermia in low aspect-ratio magnetic nanotubes for biomedical applications

NASA Astrophysics Data System (ADS)

Gutierrez-Guzman, D. F.; Lizardi, L. I.; Otálora, J. A.; Landeros, P.

2017-03-01

A simple model for the magnetization reversal process of low aspect-ratio ferromagnetic nanotubes (MNTs) is presented. Because of advantages over other geometries, these structures are interesting for biomedical applications, such as magnetic hyperthermia cancer therapy, where the heat released during magnetic reversal is used to destroy tumors. For example, the tubular geometry provides two independent functional surfaces that may be selectively manipulated and also gives a storage cavity. Owing to their large surface to weight ratio and low mass density, MNTs are not decanted by gravity. We calculated magnetic phase diagrams, energy barriers, nucleation fields, and the amount of dissipated heat and specific absorption rate for magnetite nanotubes. The geometrical parameters were varied, and simple formulae were used to optimize the tube response under alternating excitation, as required for magnetic hyperthermia applications.

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.

Surface effects on mean inner potentials studied using density functional theory.

PubMed

Pennington, Robert S; Boothroyd, Chris B; Dunin-Borkowski, Rafal E

2015-12-01

Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both "thin-film" and "nanowire" specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements. Copyright © 2015 Elsevier B.V. All rights reserved.

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.

Multidisciplinary Aerodynamic-Structural Shape Optimization Using Deformation (MASSOUD)

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

2000-01-01

This paper presents a multidisciplinary shape parameterization approach. The approach consists of two basic concepts: (1) parameterizing the shape perturbations rather than the geometry itself and (2) performing the shape deformation by means of the soft object animation algorithms used in computer graphics. Because the formulation presented in this paper is independent of grid topology, we can treat computational fluid dynamics and finite element grids in the same manner. The proposed approach is simple, compact, and efficient. Also, the analytical sensitivity derivatives are easily computed for use in a gradient-based optimization. This algorithm is suitable for low-fidelity (e.g., linear aerodynamics and equivalent laminate plate structures) and high-fidelity (e.g., nonlinear computational fluid dynamics and detailed finite element modeling) analysis tools. This paper contains the implementation details of parameterizing for planform, twist, dihedral, thickness, camber, and free-form surface. Results are presented for a multidisciplinary application consisting of nonlinear computational fluid dynamics, detailed computational structural mechanics, and a simple performance module.

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.

Optimization of Adaptive Intraply Hybrid Fiber Composites with Reliability Considerations

NASA Technical Reports Server (NTRS)

Shiao, Michael C.; Chamis, Christos C.

1994-01-01

The reliability with bounded distribution parameters (mean, standard deviation) was maximized and the reliability-based cost was minimized for adaptive intra-ply hybrid fiber composites by using a probabilistic method. The probabilistic method accounts for all naturally occurring uncertainties including those in constituent material properties, fabrication variables, structure geometry, and control-related parameters. Probabilistic sensitivity factors were computed and used in the optimization procedures. For actuated change in the angle of attack of an airfoil-like composite shell structure with an adaptive torque plate, the reliability was maximized to 0.9999 probability, with constraints on the mean and standard deviation of the actuation material volume ratio (percentage of actuation composite material in a ply) and the actuation strain coefficient. The reliability-based cost was minimized for an airfoil-like composite shell structure with an adaptive skin and a mean actuation material volume ratio as the design parameter. At a O.9-mean actuation material volume ratio, the minimum cost was obtained.

Quantum chemical investigations on the molecular structure, FTIR, UV-Vis and HOMO-LUMO analysis of 15-16-epoxy-7b, 9a dihydroxylabdane 13(16), 14-dien-6-one

NASA Astrophysics Data System (ADS)

Uppal, Anshul; Pathania, Kamni; Khajuria, Yugal

2018-05-01

The structural, spectroscopic (Fourier Transform Infrared (FT-IR), Ultra-Violet Visible (UV-VIS)) and thermodynamic properties of 15, 16-epoxy-7b, 9a dihydroxylabdane-13(16), 14-dien-6-one were studied by using both experimental techniques and theoretical methods. The FTIR spectrum of the title compound was recorded in the spectral range 4000-400 cm-1. The UV-VIS spectrum was measured in the spectral range 190-800 nm. The quantum chemistry calculations have been performed to compute optimized geometry, molecular parameters, vibrational frequencies along with intensities using Hartree Fock (HF) theory and Density Functional Theory (DFT) with 6-31G basis set. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. The temperature dependence of the thermodynamic properties like heat capacity, entropy and enthalpy of the optimized structure were obtained. Finally, a comparison between the experimental data and the calculated results presented a good agreement.

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

Geometry-dependent distributed polarizability models for the water molecule

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

Loboda, Oleksandr; Ingrosso, Francesca; Ruiz-López, Manuel F.

2016-01-21

Geometry-dependent distributed polarizability models have been constructed by fits to ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set for the water molecule in the field of a point charge. The investigated models include (i) charge-flow polarizabilities between chemically bonded atoms, (ii) isotropic or anisotropic dipolar polarizabilities on oxygen atom or on all atoms, and (iii) combinations of models (i) and (ii). For each model, the polarizability parameters have been optimized to reproduce the induction energy of a water molecule polarized by a point charge successivelymore » occupying a grid of points surrounding the molecule. The quality of the models is ascertained by examining their ability to reproduce these induction energies as well as the molecular dipolar and quadrupolar polarizabilities. The geometry dependence of the distributed polarizability models has been explored by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For each considered model, the distributed polarizability components have been fitted as a function of the geometry by a Taylor expansion in monomer coordinate displacements up to the sum of powers equal to 4.« less

Bounded diffusion impedance characterization of battery electrodes using fractional modeling

NASA Astrophysics Data System (ADS)

Gabano, Jean-Denis; Poinot, Thierry; Huard, Benoît

2017-06-01

This article deals with the ability of fractional modeling to describe the bounded diffusion behavior encountered in modern thin film and nanoparticles lithium battery electrodes. Indeed, the diffusion impedance of such batteries behaves as a half order integrator characterized by the Warburg impedance at high frequencies and becomes a classical integrator described by a capacitor at low frequencies. The transition between these two behaviors depends on the particles geometry. Three of them will be considered in this paper: planar, cylindrical and spherical ones. The fractional representation proposed is a gray box model able to perfectly fit the low and high frequency diffusive impedance behaviors while optimizing the frequency response transition. Identification results are provided using frequential simulation data considering the three electrochemical diffusion models based on the particles geometry. Furthermore, knowing this geometry allows to estimate the diffusion ionic resistance and time constant using the relationships linking these physical parameters to the structural fractional model parameters. Finally, other simulations using Randles impedance models including the charge transfer impedance and the external resistance demonstrate the interest of fractional modeling in order to identify properly not only the charge transfer impedance but also the diffusion physical parameters whatever the particles 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.

Simulation study of MEMS piezoelectric vibration energy harvester based on c-axis tilted AlN thin film for performance improvement

NASA Astrophysics Data System (ADS)

Kong, Lingfeng; Zhang, Jinhui; Wang, Huiyuan; Ma, Shenglin; Li, Fang; Wang, Qing-Ming; Qin, Lifeng

2016-12-01

In this paper, a MEMS piezoelectric cantilevered vibration energy harvester based on c-axis tilted AlN thin film is investigated. Based on basic piezoelectric equations and static analysis of cantilever beam, the equations for generated energy (E) and open circuit voltage (Vo) were derived, and simulations were carried out to study the effects of geometry parameters and c-axis tilted angle. Results show that E and Vo of energy harvesters are greatly dependent on c-axis tilted angle and geometry parameters, while the coupling between c-axis tilted angle and geometry parameters is not strong. For a given structure size, E and Vo can be almost simultaneously improved by controlling c-axis tilted angle; compared with the case of normal c-axis angle, E with optimal c-axis tilted angle can be amplified by more than 3 times, and the Vo is amplified by about 2 times. E or Vo could be further improved by geometry parameters, while there is trade-off between them. These results can be used for the design and application of piezoelectric cantilevered vibration energy harvester.

Flow over a Biomimetic Surface Roughness Microgeometry

NASA Astrophysics Data System (ADS)

Warncke Lang, Amy; Hidalgo, Pablo; Westcott, Matthew

2006-11-01

Certain species of sharks (e.g. shortfin mako and common hammerhead) have a skin structure that could result in a bristling of their denticles (scales) during increased swimming speeds (Bechert, D. W., Bruse, M., Hage, W. and Meyer, R. 2000, Fluid mechanics of biological surfaces and their technological application. Naturwissenschaften 80:157-171). This unique surface geometry results in a three-dimensional array of cavities* (d-type roughness geometry) forming within the surface and has been given the acronym MAKO (Micro-roughness Array for Kinematic Optimization). Possible mechanisms leading to drag reduction over the shark's body by this unique roughness geometry include separation control thereby reducing pressure drag, skin friction reduction (via the `micro-air bearing' effect first proposed by Bushnell (AIAA 83-0227)), as well as possible transition delay in the boundary layer. Initial work is confined to scaling up the geometry from 0.2 mm on the shark skin to 2 cm, with a scaling down in characteristic velocity from 10 - 20 m/s to 10 - 20 cm/s for laminar flow boundary layer water tunnel studies. Support for this research by NSF SGER grant CTS-0630489 and a University of Alabama RAC grant is gratefully acknowledged. * Patent pending.

Guided waves in anisotropic and quasi-isotropic aerospace composites: three-dimensional simulation and experiment.

PubMed

Leckey, Cara A C; Rogge, Matthew D; Raymond Parker, F

2014-01-01

Three-dimensional (3D) elastic wave simulations can be used to investigate and optimize nondestructive evaluation (NDE) and structural health monitoring (SHM) ultrasonic damage detection techniques for aerospace materials. 3D anisotropic elastodynamic finite integration technique (EFIT) has been implemented for ultrasonic waves in carbon fiber reinforced polymer (CFRP) composite laminates. This paper describes 3D EFIT simulations of guided wave propagation in undamaged and damaged anisotropic and quasi-isotropic composite plates. Comparisons are made between simulations of guided waves in undamaged anisotropic composite plates and both experimental laser Doppler vibrometer (LDV) wavefield data and dispersion curves. Time domain and wavenumber domain comparisons are described. Wave interaction with complex geometry delamination damage is then simulated to investigate how simulation tools incorporating realistic damage geometries can aid in the understanding of wave interaction with CFRP damage. In order to move beyond simplistic assumptions of damage geometry, volumetric delamination data acquired via X-ray microfocus computed tomography is directly incorporated into the simulation. Simulated guided wave interaction with the complex geometry delamination is compared to experimental LDV time domain data and 3D wave interaction with the volumetric damage is discussed. Published by Elsevier B.V.

Crystal structure and theoretical studies of derivative of imidazo-1,2,4-triazine

NASA Astrophysics Data System (ADS)

Dybała, Izabela; Sztanke, Krzysztof

2016-09-01

In this study, we present the result of X-ray structure analysis of methyl [8-(3-chlorophenyl)-4-oxo-2,3,4,6,7,8-heksahydroimidazo[2,1-c][1,2,4]triazin-3-yl]acetate (1). The molecule conformation is flat, with a chlorophenyl substituent and the ester moiety lying in the plain of the heterobicyclic scaffold. Its conformation is stabilized by an intramolecular Nsbnd H…O hydrogen bond. Within the crystalline structure of 1, molecules associate with one another by weak Csbnd H…O, Csbnd H…Cl and Csbnd H…π bonds. The molecular and crystal structure of 1 was compared with the previously described structurally similar compound possessing the same bicyclic rigid core and similar chemical nature of the functional ester moiety. Very interesting differences in molecules geometry and association were observed. Non-covalent bonds within the crystals are additionally visualized by determination of Hirshfeld surfaces. Moreover, the quantum chemical calculation for 1 in the gas phase were carried out. The DFT calculation methods was used to optimize of molecule geometry and obtain molecular energy profiles with respect to selected torsion angles. The quantum chemical conformational analysis that was carried out for compound 1 in the gas phase suggests that in the solid state the molecules adopt the minimum energy conformation.

Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations

PubMed Central

Jin, Yuanyuan; Lu, Shengjie; Hermann, Andreas; Kuang, Xiaoyu; Zhang, Chuanzhao; Lu, Cheng; Xu, Hongguang; Zheng, Weijun

2016-01-01

We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen− (n = 3–12), and their corresponding neutral species. Photoelectron spectra of RuGen− clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 ≤ n ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the global minimum structures of the anionic and neutral clusters are different, their respective geometries are observed as the low-lying isomers in either case. In addition, for n > 8, the Ru atom in RuGen−/0 clusters is absorbed endohedrally in the Ge cage. The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements. The excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters. PMID:27439955

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

NASA Astrophysics Data System (ADS)

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

2007-04-01

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

GTX Reference Vehicle Structural Verification Methods and Weight Summary

NASA Technical Reports Server (NTRS)

Hunter, J. E.; McCurdy, D. R.; Dunn, P. W.

2002-01-01

The design of a single-stage-to-orbit air breathing propulsion system requires the simultaneous development of a reference launch vehicle in order to achieve the optimal mission performance. Accordingly, for the GTX study a 300-lb payload reference vehicle was preliminary sized to a gross liftoff weight (GLOW) of 238,000 lb. A finite element model of the integrated vehicle/propulsion system was subjected to the trajectory environment and subsequently optimized for structural efficiency. This study involved the development of aerodynamic loads mapped to finite element models of the integrated system in order to assess vehicle margins of safety. Commercially available analysis codes were used in the process along with some internally developed spread-sheets and FORTRAN codes specific to the GTX geometry for mapping of thermal and pressure loads. A mass fraction of 0.20 for the integrated system dry weight has been the driver for a vehicle design consisting of state-of-the-art composite materials in order to meet the rigid weight requirements. This paper summarizes the methodology used for preliminary analyses and presents the current status of the weight optimization for the structural components of the integrated system.

GTX Reference Vehicle Structural Verification Methods and Weight Summary

NASA Technical Reports Server (NTRS)

Hunter, J. E.; McCurdy, D. R.; Dunn, P. W.

2002-01-01

The design of a single-stage-to-orbit air breathing propulsion system requires the simultaneous development of a reference launch vehicle in order to achieve the optimal mission performance. Accordingly, for the GTX study a 300-lb payload reference vehicle was preliminarily sized to a gross liftoff weight (GLOW) of 238,000 lb. A finite element model of the integrated vehicle/propulsion system was subjected to the trajectory environment and subsequently optimized for structural efficiency. This study involved the development of aerodynamic loads mapped to finite element models of the integrated system in order to assess vehicle margins of safety. Commercially available analysis codes were used in the process along with some internally developed spreadsheets and FORTRAN codes specific to the GTX geometry for mapping of thermal and pressure loads. A mass fraction of 0.20 for the integrated system dry weight has been the driver for a vehicle design consisting of state-of-the-art composite materials in order to meet the rigid weight requirements. This paper summarizes the methodology used for preliminary analyses and presents the current status of the weight optimization for the structural components of the integrated system.

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.

Optimization of microwire/glass-fibre reinforced polymer composites for wind turbine application

NASA Astrophysics Data System (ADS)

Qin, F. X.; Peng, H. X.; Chen, Z.; Wang, H.; Zhang, J. W.; Hilton, G.

2013-11-01

We here report a comprehensive study of glass-fibre reinforced polymers (GFRP) incorporating ferromagnetic microwires for microwave absorption applications. With wire addition, a remarkable dependence of microwave absorption performance appears on the local properties of wires such as wire geometry and the mesostructure such as inter-wire spacing, as well as the embedded depth of the wires layer. The impact testing further demonstrates that the metallic microwires can to some extent improve the impact performance. Based on both the absorption and impact behavior, we propose an optimized design of the microwire/GFRP composites to achieve simultaneous best possible absorption and impact performance for multifunctional applications in aeronautical structures and wind turbines.

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

Reconstruction of the spatial dependence of dielectric and geometrical properties of adhesively bonded structures

NASA Astrophysics Data System (ADS)

Mackay, C.; Hayward, D.; Mulholland, A. J.; McKee, S.; Pethrick, R. A.

2005-06-01

An inverse problem motivated by the nondestructive testing of adhesively bonded structures used in the aircraft industry is studied. Using transmission line theory, a model is developed which, when supplied with electrical and geometrical parameters, accurately predicts the reflection coefficient associated with such structures. Particular attention is paid to modelling the connection between the structures and the equipment used to measure the reflection coefficient. The inverse problem is then studied and an optimization approach employed to recover these electrical and geometrical parameters from experimentally obtained data. In particular the approach focuses on the recovery of spatially varying geometrical parameters as this is paramount to the successful reconstruction of electrical parameters. Reconstructions of structure geometry using this method are found to be in close agreement with experimental observations.

Study on Topology Optimization Design, Manufacturability, and Performance Evaluation of Ti-6Al-4V Porous Structures Fabricated by Selective Laser Melting (SLM)

PubMed Central

Xu, Yangli; Zhang, Dongyun; Zhou, Yan; Wang, Weidong; Cao, Xuanyang

2017-01-01

The combination of topology optimization (TOP) and selective laser melting (SLM) provides the possibility of fabricating the complex, lightweight and high performance geometries overcoming the traditional manufacturing “bottleneck”. This paper evaluates the biomechanical properties of porous structures with porosity from 40% to 80% and unit cell size from 2 to 8 mm, which are designed by TOP and manufactured by SLM. During manufacturability exploration, three typical structures including spiral structure, arched bridge structure and structures with thin walls and small holes are abstracted and investigated, analyzing their manufacturing limits and forming reason. The property tests show that dynamic elastic modulus and compressive strength of porous structures decreases with increases of porosity (constant unit cell size) or unit cell size (constant porosity). Based on the Gibson-Ashby model, three failure models are proposed to describe their compressive behavior, and the structural parameter λ is used to evaluate the stability of the porous structure. Finally, a numerical model for the correlation between porous structural parameters (unit cell size and porosity) and elastic modulus is established, which provides a theoretical reference for matching the elastic modulus of human bones from different age, gender and skeletal sites during innovative medical implant design and manufacturing. PMID:28880229

Study on Topology Optimization Design, Manufacturability, and Performance Evaluation of Ti-6Al-4V Porous Structures Fabricated by Selective Laser Melting (SLM).

PubMed

Xu, Yangli; Zhang, Dongyun; Zhou, Yan; Wang, Weidong; Cao, Xuanyang

2017-09-07

The combination of topology optimization (TOP) and selective laser melting (SLM) provides the possibility of fabricating the complex, lightweight and high performance geometries overcoming the traditional manufacturing "bottleneck". This paper evaluates the biomechanical properties of porous structures with porosity from 40% to 80% and unit cell size from 2 to 8 mm, which are designed by TOP and manufactured by SLM. During manufacturability exploration, three typical structures including spiral structure, arched bridge structure and structures with thin walls and small holes are abstracted and investigated, analyzing their manufacturing limits and forming reason. The property tests show that dynamic elastic modulus and compressive strength of porous structures decreases with increases of porosity (constant unit cell size) or unit cell size (constant porosity). Based on the Gibson-Ashby model, three failure models are proposed to describe their compressive behavior, and the structural parameter λ is used to evaluate the stability of the porous structure. Finally, a numerical model for the correlation between porous structural parameters (unit cell size and porosity) and elastic modulus is established, which provides a theoretical reference for matching the elastic modulus of human bones from different age, gender and skeletal sites during innovative medical implant design and manufacturing.

Shape optimization of disc-type flywheels

NASA Technical Reports Server (NTRS)

Nizza, R. S.

1976-01-01

Techniques were developed for presenting an analytical and graphical means for selecting an optimum flywheel system design, based on system requirements, geometric constraints, and weight limitations. The techniques for creating an analytical solution are formulated from energy and structural principals. The resulting flywheel design relates stress and strain pattern distribution, operating speeds, geometry, and specific energy levels. The design techniques incorporate the lowest stressed flywheel for any particular application and achieve the highest specific energy per unit flywheel weight possible. Stress and strain contour mapping and sectional profile plotting reflect the results of the structural behavior manifested under rotating conditions. This approach toward flywheel design is applicable to any metal flywheel, and permits the selection of the flywheel design to be based solely on the criteria of the system requirements that must be met, those that must be optimized, and those system parameters that may be permitted to vary.

Heterogeneous Tensor Decomposition for Clustering via Manifold Optimization.

PubMed

Sun, Yanfeng; Gao, Junbin; Hong, Xia; Mishra, Bamdev; Yin, Baocai

2016-03-01

Tensor clustering is an important tool that exploits intrinsically rich structures in real-world multiarray or Tensor datasets. Often in dealing with those datasets, standard practice is to use subspace clustering that is based on vectorizing multiarray data. However, vectorization of tensorial data does not exploit complete structure information. In this paper, we propose a subspace clustering algorithm without adopting any vectorization process. Our approach is based on a novel heterogeneous Tucker decomposition model taking into account cluster membership information. We propose a new clustering algorithm that alternates between different modes of the proposed heterogeneous tensor model. All but the last mode have closed-form updates. Updating the last mode reduces to optimizing over the multinomial manifold for which we investigate second order Riemannian geometry and propose a trust-region algorithm. Numerical experiments show that our proposed algorithm compete effectively with state-of-the-art clustering algorithms that are based on tensor factorization.

Vorticity Dynamics in Axial Compressor Flow Diagnosis and Design.

NASA Astrophysics Data System (ADS)

Wu, Jie-Zhi; Yang, Yan-Tao; Wu, Hong; Li, Qiu-Shi; Mao, Feng; Zhou, Sheng

2007-11-01

It is well recognized that vorticity and vortical structures appear inevitably in viscous compressor flows and have strong influence on the compressor performance. But conventional analysis and design procedure cannot pinpoint the quantitative contribution of each individual vortical structure to the integrated performance of a compressor, such as the stagnation-pressure ratio and efficiency. We fill this gap by using the so-called derivative-moment transformation which has been successfully applied to external aerodynamics. We show that the compressor performance is mainly controlled by the radial distribution of azimuthal vorticity, of which an optimization in the through-flow design stage leads to a simple Abel equation of the second kind. Solving the equation yields desired circulation distribution that optimizes the blade geometry. The advantage of this new procedure is demonstrated by numerical examples, including the posterior performance check by 3-D Navier-Stokes simulation.

Dielectric function for doped graphene layer with barium titanate

NASA Astrophysics Data System (ADS)

Martinez Ramos, Manuel; Garces Garcia, Eric; Magana, Fernado; Vazquez Fonseca, Gerardo Jorge

2015-03-01

The aim of our study is to calculate the dielectric function for a system formed with a graphene layer doped with barium titanate. Density functional theory, within the local density approximation, plane-waves and pseudopotentials scheme as implemented in Quantum Espresso suite of programs was used. We considered 128 carbon atoms with a barium titanate cluster of 11 molecules as unit cell with periodic conditions. The geometry optimization is achieved. Optimization of structural configuration is performed by relaxation of all atomic positions to minimize their total energies. Band structure, density of states and linear optical response (the imaginary part of dielectric tensor) were calculated. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

Influence of geometry and material of insulating posts on particle trapping using positive dielectrophoresis.

PubMed

Pesch, Georg R; Du, Fei; Baune, Michael; Thöming, Jorg

2017-02-03

Insulator-based dielectrophoresis (iDEP) is a powerful particle analysis technique based on electric field scattering at material boundaries which can be used, for example, for particle filtration or to achieve chromatographic separation. Typical devices consist of microchannels containing an array of posts but large scale application was also successfully tested. Distribution and magnitude of the generated field gradients and thus the possibility to trap particles depends apart from the applied field strength on the material combination between post and surrounding medium and on the boundary shape. In this study we simulate trajectories of singe particles under the influence of positive DEP that are flowing past one single post due to an external fluid flow. We analyze the influence of key parameters (excitatory field strength, fluid flow velocity, particle size, distance from the post, post size, and cross-sectional geometry) on two benchmark criteria, i.e., a critical initial distance from the post so that trapping still occurs (at fixed particle size) and a critical minimum particle size necessary for trapping (at fixed initial distance). Our approach is fundamental and not based on finding an optimal geometry of insulating structures but rather aims to understand the underlying phenomena of particle trapping. A sensitivity analysis reveals that electric field strength and particle size have the same impact, as have fluid flow velocity and post dimension. Compared to these parameters the geometry of the post's cross-section (i.e. rhomboidal or elliptical with varying width-to-height or aspect ratio) has a rather small influence but can be used to optimize the trapping efficiency at a specific distance. We hence found an ideal aspect ratio for trapping for each base geometry and initial distance to the tip which is independent of the other parameters. As a result we present design criteria which we believe to be a valuable addition to the existing literature. Copyright © 2016 Elsevier B.V. All rights reserved.

On the Use of CAD and Cartesian Methods for Aerodynamic Optimization

NASA Technical Reports Server (NTRS)

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

2004-01-01

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

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

PubMed

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

2012-11-15

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

Material optimization of multi-layered enhanced nanostructures

NASA Astrophysics Data System (ADS)

Strobbia, Pietro

The employment of surface enhanced Raman scattering (SERS)-based sensing in real-world scenarios will offer numerous advantages over current optical sensors. Examples of these advantages are the intrinsic and simultaneous detection of multiple analytes, among many others. To achieve such a goal, SERS substrates with throughput and reproducibility comparable to commonly used fluorescence sensors have to be developed. To this end, our lab has discovered a multi-layer geometry, based on alternating films of a metal and a dielectric, that amplifies the SERS signal (multi-layer enhancement). The advantage of these multi-layered structures is to amplify the SERS signal exploiting layer-to-layer interactions in the volume of the structures, rather than on its surface. This strategy permits an amplification of the signal without modifying the surface characteristics of a substrate, and therefore conserving its reproducibility. Multi-layered structures can therefore be used to amplify the sensitivity and throughput of potentially any previously developed SERS sensor. In this thesis, these multi-layered structures were optimized and applied to different SERS substrates. The role of the dielectric spacer layer in the multi-layer enhancement was elucidated by fabricating spacers with different characteristics and studying their effect on the overall enhancement. Thickness, surface coverage and physical properties of the spacer were studied. Additionally, the multi-layered structures were applied to commercial SERS substrates and to isolated SERS probes. Studies on the dependence of the multi-layer enhancement on the thickness of the spacer demonstrated that the enhancement increases as a function of surface coverage at sub-monolayer thicknesses, due to the increasing multi-layer nature of the substrates. For fully coalescent spacers the enhancement decreases as a function of thickness, due to the loss of interaction between proximal metallic films. The influence of the physical properties of the spacer on the multi-layer enhancement were also studied. The trends in Schottky barrier height, interfacial potential and dielectric constant were isolated by using different materials as spacers (i.e., TiO2, HfO2, Ag 2O and Al2O3). The results show that the bulk dielectric constant of the material can be used to predict the relative magnitude of the multi-layer enhancement, with low dielectric constant materials performing more efficiently as spacers. Optimal spacer layers were found to be ultrathin coalescent films (ideally a monolayer) of low dielectric constant materials. Finally, multi-layered structures were observed to be employable to amplify SERS in drastically different substrate geometries. The multi-layered structures were applied to disposable commercial SERS substrates (i.e., Klarite). This project involved the regeneration of the used substrates, by stripping and redepositing the gold coating layer, and their amplification, by using the multi-layer geometry. The latter was observed to amplify the sensitivity of the substrates. Additionally, the multi-layered structures were applied to probes dispersed in solution. Such probes were observed to yield stronger SERS signal when optically trapped and to reduce the background signal. The application of the multi-layered structures on trapped probes, not only further amplified the SERS signal, but also increased the maximum number of applicable layers for the structures.

F-RAG: Generating Atomic Coordinates from RNA Graphs by Fragment Assembly.

PubMed

Jain, Swati; Schlick, Tamar

2017-11-24

Coarse-grained models represent attractive approaches to analyze and simulate ribonucleic acid (RNA) molecules, for example, for structure prediction and design, as they simplify the RNA structure to reduce the conformational search space. Our structure prediction protocol RAGTOP (RNA-As-Graphs Topology Prediction) represents RNA structures as tree graphs and samples graph topologies to produce candidate graphs. However, for a more detailed study and analysis, construction of atomic from coarse-grained models is required. Here we present our graph-based fragment assembly algorithm (F-RAG) to convert candidate three-dimensional (3D) tree graph models, produced by RAGTOP into atomic structures. We use our related RAG-3D utilities to partition graphs into subgraphs and search for structurally similar atomic fragments in a data set of RNA 3D structures. The fragments are edited and superimposed using common residues, full atomic models are scored using RAGTOP's knowledge-based potential, and geometries of top scoring models is optimized. To evaluate our models, we assess all-atom RMSDs and Interaction Network Fidelity (a measure of residue interactions) with respect to experimentally solved structures and compare our results to other fragment assembly programs. For a set of 50 RNA structures, we obtain atomic models with reasonable geometries and interactions, particularly good for RNAs containing junctions. Additional improvements to our protocol and databases are outlined. These results provide a good foundation for further work on RNA structure prediction and design applications. Copyright © 2017 Elsevier Ltd. All rights reserved.

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.

Enhancing photocurrent transient spectroscopy by electromagnetic modeling.

PubMed

Diesinger, H; Panahandeh-Fard, M; Wang, Z; Baillargeat, D; Soci, C

2012-05-01

The shape and duration of photocurrent transients generated by a photoconductive switch depend on both the intrinsic response of the active material and the geometry of the transmission line structure. The present electromagnetic model decouples both shape forming contributions. In contrast to previously published work, it accounts for the particular operating mode of transient spectroscopy. The objective is to increase the time resolution by two approaches, by optimizing structural response and by deconvolving it from experimental data. The switch structure is represented by an effective transimpedance onto which the active material acts as current generator. As proof of concept, the response of a standard microstrip switch is modeled and deconvolved from experimental data acquired in GaAs, yielding a single exponential material response and hence supporting the validity of the approach. Beyond compensating for the response deterioration by the structure, switch architectures can be a priori optimized with respect to frequency response. As an example, it is shown that a microstrip gap that can be deposited on materials incompatible with standard lithography reduces pulse broadening by an order of magnitude if it is provided with transitions to coplanar access lines.

Simulation of controllable permeation in PNIPAAm coated membranes

NASA Astrophysics Data System (ADS)

Ehrenhofer, Adrian; Wallmersperger, Thomas; Richter, Andreas

2016-04-01

Membranes separate fluid compartments and can comprise transport structures for selective permeation. In biology, channel proteins are specialized in their atomic structure to allow transport of specific compounds (selectivity). Conformational changes in protein structure allow the control of the permeation abilities by outer stimuli (gating). In polymeric membranes, the selectivity is due to electrostatic or size-exclusion. It can thus be controlled by size variation or electric charges. Controllable permeation can be useful to determine particle-size distributions in continuous flow, e.g. in microfluidics and biomedicine to gain cell diameter profiles in blood. The present approach uses patterned polyethylene terephthalate (PET) membranes with hydrogel surface coating for permeation control by size-exclusion. The thermosensitive hydrogel poly(N-isopropylacrylamide) (PNIPAAm) is structured with a cross-shaped pore geometry. A change in the temperature of the water flow through the membrane leads to a pore shape variation. The temperature dependent behavior of PNIPAAm can be numerically modeled with a temperature expansion model, where the swelling and deswelling is depicted by temperature dependent expansion coefficients. In the present study, the free swelling behavior was implemented to the Finite Element tool ABAQUS for the complex composite structure of the permeation control membrane. Experimental values of the geometry characteristics were derived from microscopy images with the tool Image J and compared to simulation results. Numerical simulations using the derived thermo-mechanical model for different pore geometries (circular, rectangle, cross and triangle) were performed. With this study, we show that the temperature expansion model with values from the free swelling behavior can be used to adequately predict the deformation behavior of the complex membrane system. The predictions can be used to optimize the behavior of the membrane pores and the overall performance of the smart membrane.

Geometric constraints for shape and topology optimization in architectural design

NASA Astrophysics Data System (ADS)

Dapogny, Charles; Faure, Alexis; Michailidis, Georgios; Allaire, Grégoire; Couvelas, Agnes; Estevez, Rafael

2017-06-01

This work proposes a shape and topology optimization framework oriented towards conceptual architectural design. A particular emphasis is put on the possibility for the user to interfere on the optimization process by supplying information about his personal taste. More precisely, we formulate three novel constraints on the geometry of shapes; while the first two are mainly related to aesthetics, the third one may also be used to handle several fabrication issues that are of special interest in the device of civil structures. The common mathematical ingredient to all three models is the signed distance function to a domain, and its sensitivity analysis with respect to perturbations of this domain; in the present work, this material is extended to the case where the ambient space is equipped with an anisotropic metric tensor. Numerical examples are discussed in two and three space dimensions.

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

Holistic Approach to Partial Covalent Interactions in Protein Structure Prediction and Design with Rosetta.

PubMed

Combs, Steven A; Mueller, Benjamin K; Meiler, Jens

2018-05-29

Partial covalent interactions (PCIs) in proteins, which include hydrogen bonds, salt bridges, cation-π, and π-π interactions, contribute to thermodynamic stability and facilitate interactions with other biomolecules. Several score functions have been developed within the Rosetta protein modeling framework that identify and evaluate these PCIs through analyzing the geometry between participating atoms. However, we hypothesize that PCIs can be unified through a simplified electron orbital representation. To test this hypothesis, we have introduced orbital based chemical descriptors for PCIs into Rosetta, called the PCI score function. Optimal geometries for the PCIs are derived from a statistical analysis of high-quality protein structures obtained from the Protein Data Bank (PDB), and the relative orientation of electron deficient hydrogen atoms and electron-rich lone pair or π orbitals are evaluated. We demonstrate that nativelike geometries of hydrogen bonds, salt bridges, cation-π, and π-π interactions are recapitulated during minimization of protein conformation. The packing density of tested protein structures increased from the standard score function from 0.62 to 0.64, closer to the native value of 0.70. Overall, rotamer recovery improved when using the PCI score function (75%) as compared to the standard Rosetta score function (74%). The PCI score function represents an improvement over the standard Rosetta score function for protein model scoring; in addition, it provides a platform for future directions in the analysis of small molecule to protein interactions, which depend on partial covalent interactions.

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

Spectroscopic investigation of new water soluble Mn(II)(2) and Mg(II)(2) complexes for the substrate binding models of xylose/glucose isomerases.

PubMed

Patra, Ayan; Bera, Manindranath

2014-01-30

In methanol, the reaction of stoichiometric amounts of Mn(OAc)(2)·4H(2)O and the ligand H(3)hpnbpda [H(3)hpnbpda=N,N'-bis(2-pyridylmethyl)-2-hydroxy-1,3-propanediamine-N,N'-diacetic acid] in the presence of NaOH, afforded a new water soluble dinuclear manganese(II) complex, [Mn2(hpnbpda)(μ-OAc)] (1). Similarly, the reaction of Mg(OAc)(2)·4H(2)O and the ligand H3hpnbpda in the presence of NaOH, in methanol, yielded a new water soluble dinuclear magnesium(II) complex, [Mg2(hpnbpda)(μ-OAc)(H2O)2] (2). DFT calculations have been performed for the structural optimization of complexes 1 and 2. The DFT optimized structure of complex 1 shows that two manganese(II) centers are in a distorted square pyramidal geometry, whereas the DFT optimized structure of complex 2 reveals that two magnesium(II) centers adopt a six-coordinate distorted octahedral geometry. To understand the mode of substrate binding and the mechanistic details of the active site metals in xylose/glucose isomerases (XGI), we have investigated the binding interactions of biologically important monosaccharides d-glucose and d-xylose with complexes 1 and 2, in aqueous alkaline solution by a combined approach of FTIR, UV-vis, fluorescence, and (13)C NMR spectroscopic techniques. Fluorescence spectra show the binding-induced gradual decrease in emission of complexes 1 and 2 accompanied by a significant blue shift upon increasing the concentration of sugar substrates. The binding modes of d-glucose and d-xylose with complex 2 are indicated by their characteristic coordination induced shift (CIS) values in (13)C NMR spectra for C1 and C2 carbon atoms. Copyright © 2013 Elsevier Ltd. All rights reserved.

Erbium ion implantation into diamond - measurement and modelling of the crystal structure.

PubMed

Cajzl, Jakub; Nekvindová, Pavla; Macková, Anna; Malinský, Petr; Sedmidubský, David; Hušák, Michal; Remeš, Zdeněk; Varga, Marián; Kromka, Alexander; Böttger, Roman; Oswald, Jiří

2017-02-22

Diamond is proposed as an extraordinary material usable in interdisciplinary fields, especially in optics and photonics. In this contribution we focus on the doping of diamond with erbium as an optically active centre. In the theoretical part of the study based on DFT simulations we have developed two Er-doped diamond structural models with 0 to 4 carbon vacancies in the vicinity of the Er atom and performed geometry optimizations by the calculation of cohesive energies and defect formation energies. The theoretical results showed an excellent agreement between the calculated and experimental cohesive energies for the parent diamond. The highest values of cohesive energies and the lowest values of defect formation energies were obtained for models with erbium in the substitutional carbon position with 1 or 3 vacancies in the vicinity of the erbium atom. From the geometry optimization the structural model with 1 vacancy had an octahedral symmetry whereas the model with 3 vacancies had a coordination of 10 forming a trigonal structure with a hexagonal ring. In the experimental part, erbium doped diamond crystal samples were prepared by ion implantation of Er + ions using ion implantation fluences ranging from 1 × 10 14 ions per cm 2 to 5 × 10 15 ions per cm 2 . The experimental results revealed a high degree of diamond structural damage after the ion implantation process reaching up to 69% of disordered atoms in the samples. The prepared Er-doped diamond samples annealed at the temperatures of 400, 600 and 800 °C in a vacuum revealed clear luminescence, where the 〈110〉 cut sample has approximately 6-7 times higher luminescence intensity than the 〈001〉 cut sample with the same ion implantation fluence. The reported results are the first demonstration of the Er luminescence in the single crystal diamond structure for the near-infrared spectral region.

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.

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

NASA Astrophysics Data System (ADS)

Coroneos, Rula M.; Gorla, Rama Subba Reddy

2012-09-01

This paper addresses the structural analysis and optimization of a composite sandwich ply lay-up of a NASA baseline solid metallic fan blade comparable to a future Boeing 737 MAX aircraft engine. Sandwich construction with a polymer matrix composite face sheet and honeycomb aluminum core replaces the original baseline solid metallic fan model made of Titanium. The focus of this work is to design the sandwich composite blade with the optimum number of plies for the face sheet that will withstand the combined pressure and centrifugal loads while the constraints are satisfied and the baseline aerodynamic and geometric parameters are maintained. To satisfy the requirements a sandwich construction for the blade is proposed with composite face sheets and a weak core made of honeycomb aluminum material. For aerodynamic considerations, the thickness of the core is optimized where as the overall blade thickness is held fixed in order not to alter the original airfoil geometry. Weight reduction is taken as the objective function by varying the core thickness of the blade within specified upper and lower bounds. Constraints are imposed on radial displacement limitations and ply failure strength. From the optimum design, the minimum number of plies, which will not fail, is back-calculated. The ply lay-up of the blade is adjusted from the calculated number of plies and final structural analysis is performed. Analyses were carried out by utilizing the OpenMDAO Framework, developed at NASA Glenn Research Center combining optimization with structural assessment.

Design, optimization, and analysis of a self-deploying PV tent array

NASA Astrophysics Data System (ADS)

Collozza, Anthony J.

1991-06-01

A tent shaped PV array was designed and the design was optimized for maximum specific power. In order to minimize output power variation a tent angle of 60 deg was chosen. Based on the chosen tent angle an array structure was designed. The design considerations were minimal deployment time, high reliability, and small stowage volume. To meet these considerations the array was chosen to be self-deployable, form a compact storage configuration, using a passive pressurized gas deployment mechanism. Each structural component of the design was analyzed to determine the size necessary to withstand the various forces to which it would be subjected. Through this analysis the component weights were determined. An optimization was performed to determine the array dimensions and blanket geometry which produce the maximum specific power for a given PV blanket. This optimization was performed for both lunar and Martian environmental conditions. Other factors such as PV blanket types, structural material, and wind velocity (for Mars array), were varied to determine what influence they had on the design point. The performance specifications for the array at both locations and with each type of PV blanket were determined. These specifications were calculated using the Arimid fiber composite as the structural material. The four PV blanket types considered were silicon, GaAs/Ge, GaAsCLEFT, and amorphous silicon. The specifications used for each blanket represented either present day or near term technology. For both the Moon and Mars the amorphous silicon arrays produced the highest specific power.

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.

Database Design for Structural Analysis and Design Optimization.

DTIC Science & Technology

1984-10-01

2) . Element number of nodes IELT NPAR(2) " Stress printing flag IPST NPAR(2) Element material angle BETA NPAR(2) Element thickness THICK NPAR(2...number LM 3*NPAR(17)*NPAR(2) Element nodal coordinates XYZ 3*NPAR(17)*NPAR(2) Element number of nodes IELT NPAR(2) Element geometry number of nodes IELTX...D.O.F. number LM 6*NPAR(7)*NPAR(2) Element number of nodes IELT NPAR(2) Material property set number MATP NPAR(2) Material constants PROP NPAR(17

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.

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

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.

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.

Multistep modeling of protein structure: application to bungarotoxin

NASA Technical Reports Server (NTRS)

Srinivasan, S.; Shibata, M.; Rein, R.

1986-01-01

Modelling of bungarotoxin in atomic details is presented in this article. The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin. Our model-building procedure involves: (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing. The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.

Lumped mass model of a 1D metastructure for vibration suppression with no additional mass

NASA Astrophysics Data System (ADS)

Reichl, Katherine K.; Inman, Daniel J.

2017-09-01

The article examines the effectiveness of metastructures for vibration suppression from a weight standpoint. Metastructures, a metamaterial inspired concept, are structures with distributed vibration absorbers. In automotive and aerospace industries, it is critical to have low levels of vibrations while also using lightweight materials. Previous work has shown that metastructures are effective at mitigating vibrations, but do not consider the effects of mass. This work takes mass into consideration by comparing a structure with vibration absorbers to a structure of equal mass with no absorbers. These structures are modeled as one-dimensional lumped mass models, chosen for simplicity. Results compare both the steady-state and the transient responses. As a quantitative performance measure, the H2 norm, which is related to the area under the frequency response function, is calculated and compared for both the metastructure and the baseline structure. These results show that it is possible to obtain a favorable vibration response without adding additional mass to the structure. Additionally, the performance measure is utilized to optimize the geometry of the structure, determine the optimal ratio of mass in the absorber to mass of the host structure, and determine the frequencies of the absorbers. The dynamic response of this model is verified using a finite element analysis.

Modeling shape and topology of low-resolution density maps of biological macromolecules.

PubMed Central

De-Alarcón, Pedro A; Pascual-Montano, Alberto; Gupta, Amarnath; Carazo, Jose M

2002-01-01

In the present work we develop an efficient way of representing the geometry and topology of volumetric datasets of biological structures from medium to low resolution, aiming at storing and querying them in a database framework. We make use of a new vector quantization algorithm to select the points within the macromolecule that best approximate the probability density function of the original volume data. Connectivity among points is obtained with the use of the alpha shapes theory. This novel data representation has a number of interesting characteristics, such as 1) it allows us to automatically segment and quantify a number of important structural features from low-resolution maps, such as cavities and channels, opening the possibility of querying large collections of maps on the basis of these quantitative structural features; 2) it provides a compact representation in terms of size; 3) it contains a subset of three-dimensional points that optimally quantify the densities of medium resolution data; and 4) a general model of the geometry and topology of the macromolecule (as opposite to a spatially unrelated bunch of voxels) is easily obtained by the use of the alpha shapes theory. PMID:12124252

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.

Structural optimization of dental restorations using the principle of adaptive growth.

PubMed

Couegnat, Guillaume; Fok, Siu L; Cooper, Jonathan E; Qualtrough, Alison J E

2006-01-01

In a restored tooth, the stresses that occur at the tooth-restoration interface during loading could become large enough to fracture the tooth and/or restoration and it has been estimated that 92% of fractured teeth have been previously restored. The tooth preparation process for a dental restoration is a classical optimization problem: tooth reduction must be minimized to preserve tooth tissue whilst stress levels must be kept low to avoid fracture of the restored unit. The objective of the present study was to derive alternative optimized designs for a second upper premolar cavity preparation by means of structural shape optimization based on the finite element method and biological adaptive growth. Three models of cavity preparations were investigated: an inlay design for preparation of a premolar tooth, an undercut cavity design and an onlay preparation. Three restorative materials and several tooth/restoration contact conditions were utilized to replicate the in vitro situation as closely as possible. The optimization process was run for each cavity geometry. Mathematical shape optimization based on biological adaptive growth process was successfully applied to tooth preparations for dental restorations. Significant reduction in stress levels at the tooth-restoration interface where bonding is imperfect was achieved using optimized cavity or restoration shapes. In the best case, the maximum stress value was reduced by more than 50%. Shape optimization techniques can provide an efficient and effective means of reducing the stresses in restored teeth and hence has the potential of prolonging their service lives. The technique can easily be adopted for optimizing other dental restorations.

Integral-geometry characterization of photobiomodulation effects on retinal vessel morphology

PubMed Central

Barbosa, Marconi; Natoli, Riccardo; Valter, Kriztina; Provis, Jan; Maddess, Ted

2014-01-01

The morphological characterization of quasi-planar structures represented by gray-scale images is challenging when object identification is sub-optimal due to registration artifacts. We propose two alternative procedures that enhances object identification in the integral-geometry morphological image analysis (MIA) framework. The first variant streamlines the framework by introducing an active contours segmentation process whose time step is recycled as a multi-scale parameter. In the second variant, we used the refined object identification produced in the first variant to perform the standard MIA with exact dilation radius as multi-scale parameter. Using this enhanced MIA we quantify the extent of vaso-obliteration in oxygen-induced retinopathic vascular growth, the preventative effect (by photobiomodulation) of exposure during tissue development to near-infrared light (NIR, 670 nm), and the lack of adverse effects due to exposure to NIR light. PMID:25071966

Heteroaromatic π-Stacking Energy Landscapes

PubMed Central

2014-01-01

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactions. We identify geometric preferences and minimum interaction energies for a set of 13 5- and 6-membered aromatic heterocycles frequently encountered in small drug-like molecules. We demonstrate that the electrostatic properties of these systems are a key determinant for their orientational preferences. The results of this study can be applied in lead optimization for the improvement of stacking interactions, as it provides detailed energy landscapes for a wide range of coplanar heteroaromatic geometries. These energy landscapes can serve as a guide for ring replacement in structure-based drug design. PMID:24773380

Experimental geometry for simultaneous beam characterization and sample imaging allowing for pink beam Fourier transform holography or coherent diffractive imaging

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

Flewett, Samuel; Eisebitt, Stefan

2011-02-20

One consequence of the self-amplified stimulated emission process used to generate x rays in free electron lasers (FELs) is the intrinsic shot-to-shot variance in the wavelength and temporal coherence. In order to optimize the results from diffractive imaging experiments at FEL sources, it will be advantageous to acquire a means of collecting coherence and spectral information simultaneously with the diffraction pattern from the sample we wish to study. We present a holographic mask geometry, including a grating structure, which can be used to extract both temporal and spatial coherence information alongside the sample scatter from each individual FEL shot andmore » also allows for the real space reconstruction of the sample using either Fourier transform holography or iterative phase retrieval.« less

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

PubMed

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

2006-05-11

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

Optimizing molecular properties using a relative index of thermodynamic stability and global optimization techniques

NASA Astrophysics Data System (ADS)

Fournier, René; Mohareb, Amir

2016-01-01

We devised a global optimization (GO) strategy for optimizing molecular properties with respect to both geometry and chemical composition. A relative index of thermodynamic stability (RITS) is introduced to allow meaningful energy comparisons between different chemical species. We use the RITS by itself, or in combination with another calculated property, to create an objective function F to be minimized. Including the RITS in the definition of F ensures that the solutions have some degree of thermodynamic stability. We illustrate how the GO strategy works with three test applications, with F calculated in the framework of Kohn-Sham Density Functional Theory (KS-DFT) with the Perdew-Burke-Ernzerhof exchange-correlation. First, we searched the composition and configuration space of CmHnNpOq (m = 0-4, n = 0-10, p = 0-2, q = 0-2, and 2 ≤ m + n + p + q ≤ 12) for stable molecules. The GO discovered familiar molecules like N2, CO2, acetic acid, acetonitrile, ethane, and many others, after a small number (5000) of KS-DFT energy evaluations. Second, we carried out a GO of the geometry of Cu m Snn + (m = 1, 2 and n = 9-12). A single GO run produced the same low-energy structures found in an earlier study where each Cu m S nn + species had been optimized separately. Finally, we searched bimetallic clusters AmBn (3 ≤ m + n ≤ 6, A,B= Li, Na, Al, Cu, Ag, In, Sn, Pb) for species and configurations having a low RITS and large highest occupied Molecular Orbital (MO) to lowest unoccupied MO energy gap (Eg). We found seven bimetallic clusters with Eg > 1.5 eV.

Design for a Crane Metallic Structure Based on Imperialist Competitive Algorithm and Inverse Reliability Strategy

NASA Astrophysics Data System (ADS)

Fan, Xiao-Ning; Zhi, Bo

2017-07-01

Uncertainties in parameters such as materials, loading, and geometry are inevitable in designing metallic structures for cranes. When considering these uncertainty factors, reliability-based design optimization (RBDO) offers a more reasonable design approach. However, existing RBDO methods for crane metallic structures are prone to low convergence speed and high computational cost. A unilevel RBDO method, combining a discrete imperialist competitive algorithm with an inverse reliability strategy based on the performance measure approach, is developed. Application of the imperialist competitive algorithm at the optimization level significantly improves the convergence speed of this RBDO method. At the reliability analysis level, the inverse reliability strategy is used to determine the feasibility of each probabilistic constraint at each design point by calculating its α-percentile performance, thereby avoiding convergence failure, calculation error, and disproportionate computational effort encountered using conventional moment and simulation methods. Application of the RBDO method to an actual crane structure shows that the developed RBDO realizes a design with the best tradeoff between economy and safety together with about one-third of the convergence speed and the computational cost of the existing method. This paper provides a scientific and effective design approach for the design of metallic structures of cranes.

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

Active In-Flight Load Redistribution Utilizing Fiber-Optic Shape Sensing and Multiple Control Surfaces

NASA Technical Reports Server (NTRS)

Pena, Francisco; Martins, Benjamin L.; Richards, W. Lance

2018-01-01

Morphing wing technologies have gained research interest in recent years as technological advancements pave the way for such innovations. A key benefit of such a morphing wing concept is the ability of the wing to transition into an optimal configuration at multiple flight conditions. Such a morphing wing will have applications not only in drag reduction but also in flutter suppression and gust alleviation. By manipulating the wing geometry to match a given flight profile it is likely that the wing will yield increases in not just aerodynamic efficiency but also structural efficiency. These structurally efficient designs will likely rely on some type of structural sensing system which will ensure the wing maintains positive margins throughout its flight profile.

Structural, spectroscopic (FT-IR, FT-Raman) and theoretical studies of the 1:1 cocrystal of isoniazid with p-coumaric acid

NASA Astrophysics Data System (ADS)

Ravikumar, N.; Gaddamanugu, Gopikrishna; Anand Solomon, K.

2013-02-01

The 1:1 cocrystal of isoniazid (INH) with p-coumaric acid (pCA) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic P21/n space group having four molecules in the asymmetric unit. The cocrystal has been characterized by single crystal X-ray analysis, FTIR, FT Raman and DFT calculations. The crystal structure was stabilized by Osbnd Hphenol⋯Npyridine, Nsbnd H⋯Odbnd C, COOH⋯Nsbnd H and Csbnd H⋯O hydrogen bonding interactions. The geometry optimized structure of the cocrystal at the B3LYP/6-31G(d,p) level of theory has been used to calculate the vibrational frequencies.

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.

Development of a mercuric iodide detector array for in-vivo x-ray imaging

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

Patt, B.E.; Iwanczyk, J.S.; Tornai, M.P.

A nineteen element mercuric iodide (HgI{sub 2}) detector array has been developed in order to investigate the potential of using this technology for in-vivo x-ray and gamma-ray imaging. A prototype cross-grid detector array was constructed with hexagonal pixels of 1.9 mm diameter (active area = 3.28 mm{sup 2}) and 0.2 mm thick septa. The overall detector active area is roughly 65 mm{sup 2}. A detector thickness of 1.2 mm was used to achieve about 100% efficiency at 60 keV and 67% efficiency at 140 keV The detector fabrication, geometry and structure were optimized for charge collection and to minimize crosstalkmore » between elements. A section of a standard high resolution cast-lead gamma-camera collimator was incorporated into the detector to provide collimation matching the discrete pixel geometry. Measurements of spectral and spatial performance of the array were made using 241-Am and 99m-Tc sources. These measurements were compared with similar measurements made using an optimized single HgI{sub 2} x-ray detector with active area of about 3 mm{sup 2} and thickness of 500 {mu}m.« less

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.

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.

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

Thin-film module circuit design: Practical and reliability aspects

NASA Technical Reports Server (NTRS)

Daiello, R. V.; Twesme, E. N.

1985-01-01

This paper will address several aspects of the design and construction of submodules based on thin film amorphous silicon (a-Si) p i n solar cells. Starting from presently attainable single cell characteristics, and a realistic set of specifications, practical module designs are discussed from the viewpoints of efficient designs, the fabrication requirements, and reliability concerns. The examples center mostly on series interconnected modules of the superstrate type with detailed discussions of each portion of the structure in relation to its influence on module efficiency. Emphasis is placed on engineering topics such as: area coverage, optimal geometries, and cost and reliability. Practical constraints on achieving optimal designs, along with some examples of potential pitfalls in the manufacture and subsequent performance of a-Si modules are discussed.

Optimal growth entails risky localization in population dynamics

NASA Astrophysics Data System (ADS)

Gueudré, Thomas; Martin, David G.

2018-03-01

Essential to each other, growth and exploration are jointly observed in alive and inanimate entities, such as animals, cells or goods. But how the environment's structural and temporal properties weights in this balance remains elusive. We analyze a model of stochastic growth with time correlations and diffusive dynamics that sheds light on the way populations grow and spread over general networks. This model suggests natural explanations of empirical facts in econo-physics or ecology, such as the risk-return trade-off and the Zipf law. We conclude that optimal growth leads to a localized population distribution, but such risky position can be mitigated through the space geometry. These results have broad applicability and are subsequently illustrated over an empirical study of financial data.

Hole size, location optimization in a plate and cylindrical shell for minimum stress points interfacing ANSYS and MATLAB

NASA Astrophysics Data System (ADS)

Thangavel, Soundararaj

Discontinuities in Structures are inevitable. One such discontinuity in a plate and cylindrical shell is presence of a hole / holes. In Plates they are used for mounting bolts where as in Cylinder / Pressure Vessel, they provide provision for mounting Nozzles / Instruments. Location of these holes plays a primary role in minimizing the stress acting with out any external reinforcement. In this Thesis work, Location Parameters are optimized for the presence of one or more holes in a plate and cylindrical shell interfacing ANSYS and MATLAB with boundary constraints based on the geometry. Contour plots are generated for understanding stress distribution and analytical solutions are also discussed for some of the classical problems.

X-ray source development for EXAFS measurements on the National Ignition Facility.

PubMed

Coppari, F; Thorn, D B; Kemp, G E; Craxton, R S; Garcia, E M; Ping, Y; Eggert, J H; Schneider, M B

2017-08-01

Extended X-ray absorption Fine Structure (EXAFS) measurements require a bright, spectrally smooth, and broad-band x-ray source. In a laser facility, such an x-ray source can be generated by a laser-driven capsule implosion. In order to optimize the x-ray emission, different capsule types and laser irradiations have been tested at the National Ignition Facility (NIF). A crystal spectrometer is used to disperse the x-rays and high efficiency image plate detectors are used to measure the absorption spectra in transmission geometry. EXAFS measurements at the K-edge of iron at ambient conditions have been obtained for the first time on the NIF laser, and the requirements for optimization have been established.

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

PubMed Central

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

2015-01-01

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

Optimization of the Hartmann-Shack microlens array

NASA Astrophysics Data System (ADS)

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

2011-04-01

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

Knowledge-based system for detailed blade design of turbines

NASA Astrophysics Data System (ADS)

Goel, Sanjay; Lamson, Scott

1994-03-01

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

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.

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.

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.

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.

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.

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.

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

PubMed

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

2010-09-30

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

Multipole and field uniformity tailoring of a 750 MHz rf dipole

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

Delayen, Jean R.; Castillo, Alejandro

2014-12-01

In recent years great interest has been shown in developing rf structures for beam separation, correction of geometrical degradation on luminosity, and diagnostic applications in both lepton and hadron machines. The rf dipole being a very promising one among all of them. The rf dipole has been tested and proven to have attractive properties that include high shunt impedance, low and balance surface fields, absence of lower order modes and far-spaced higher order modes that simplify their damping scheme. As well as to be a compact and versatile design in a considerable range of frequencies, its fairly simple geometry dependencymore » is suitable both for fabrication and surface treatment. The rf dipole geometry can also be optimized for lowering multipacting risk and multipole tailoring to meet machine specific field uniformity tolerances. In the present work a survey of field uniformities, and multipole contents for a set of 750 MHz rf dipole designs is presented as both a qualitative and quantitative analysis of the inherent flexibility of the structure and its limitations.« less

The great diversity of HMX conformers: probing the potential energy surface using CCSD(T).

PubMed

Molt, Robert W; Watson, Thomas; Bazanté, Alexandre P; Bartlett, Rodney J

2013-04-25

The octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine (HMX) molecule is a very commonly studied system, in all 3 phases, because of its importance as an explosive; however, no one has ever attempted a systematic study of what all the major gas-phase conformers are. This is critical to a mechanistic study of the kinetics involved, as well as the viability of various crystalline polymorphs based on the gas-phase conformers. We have used existing knowledge of basic cyclooctane chemistry to survey all possible HMX conformers based on its fundamental ring structure. After studying what geometries are possible after second-order many-body perturbation theory (MBPT(2)) geometry optimization, we calculated the energetics using coupled cluster singles, doubles, and perturbative triples (CCSD(T))/cc-pVTZ. These highly accurate energies allow us to better calculate starting points for future mechanistic studies. Additionally, the plethora of structures are compared to existing experimental data of crystals. It is found that the crystal field effect is sometimes large and sometimes small for HMX.

Balancing the Power-to-Load Ratio for a Novel Variable Geometry Wave Energy Converter with Nonideal Power Take-Off in Regular Waves: Preprint

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

Tom, Nathan M; Yu, Yi-Hsiang; Wright, Alan D

This work attempts to balance power absorption against structural loading for a novel variable geometry wave energy converter. The variable geometry consists of four identical flaps that will be opened in ascending order starting with the flap closest to the seafloor and moving to the free surface. The influence of a pitch motion constraint on power absorption when utilizing a nonideal power take-off (PTO) is examined and found to reduce the losses associated with bidirectional energy flow. The power-to-load ratio is evaluated using pseudo-spectral control to determine the optimum PTO torque based on a multiterm objective function. The pseudo-spectral optimalmore » control problem is extended to include load metrics in the objective function, which may now consist of competing terms. Separate penalty weights are attached to the surge-foundation force and PTO control torque to tune the optimizer performance to emphasize either power absorption or load shedding. PTO efficiency is not included in the objective function, but the penalty weights are utilized to limit the force and torque amplitudes, thereby reducing losses associated with bidirectional energy flow. Results from pseudo-spectral control demonstrate that shedding a portion of the available wave energy can provide greater reductions in structural loads and reactive power.« less

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.

Heteroleptic complexes of Zn(II) based on 1-(5-bromo-2-hydroxybenzylidene)-4-phenylthiosemicarbazide: Synthesis, structural characterization, theoretical studies and antibacterial activity

NASA Astrophysics Data System (ADS)

Azarkish, Mohammad; Akbari, Alireza; Sedaghat, Tahereh; Simpson, Jim

2017-04-01

Four new ternary complexes, [ZnL (2,2‧-bipy)] (1), Zn2L2(4,4‧-bipy)] (2), [ZnL(Imd)]·H2O (3) and [ZnL3(MeImd)] (4), have been synthesized from the reaction of Zn(II) acetate with 1-(5-bromo-2-hydroxybenzylidene)-4-phenylthiosemicarbazide (H2L) in the presence of a heterocyclic base, 2,2‧-bipyridine, 4,4‧-bipyridine, imidazole or 2-methylimidazole, as an auxiliary ligand. The complexes have been investigated by elemental analysis and FT-IR, UV-Vis and 1HNMR spectroscopy. These data show that the thiosemicarbazone acts as a tridentate dianionic ligand and coordinates via the thiol group, imine nitrogen, and phenolic oxygen. The coordination sphere was completed by the nitrogen atom(s) of the secondary ligand. The structure of 1 was also confirmed by X-ray crystallography and shown to be a five coordinate complex with coordination geometry between the square-pyramidal and trigonal-bipyramidal. Density functional theory (DFT) calculations including geometry optimization, vibrational frequencies and electronic absorptions have been performed for 1 with the B3LYP functional at the TZP(6-311G*) basis set using the Gaussian 03 or ADF 2009 packages. The optimization calculation showed that the crystallographically determined geometry parameters can be reproduced with that basis set. Experimental IR frequencies and calculated vibration frequencies also support each other. The in vitro antibacterial activities of the ligand and complexes have been evaluated against Gram-positive (B. subtilis and S. aureus) and Gram-negative (P. aeruginosa) bacteria and compared with the standard antibacterial drugs. The results reveal that all of the complexes show much better activity in comparison to the individual thiosemoicarbazone ligand (H2L), against all bacterial strains used, with complex 3 showing the most promising results.

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.

Rapid Optimization of External Quantum Efficiency of Thin Film Solar Cells Using Surrogate Modeling of Absorptivity.

PubMed

Kaya, Mine; Hajimirza, Shima

2018-05-25

This paper uses surrogate modeling for very fast design of thin film solar cells with improved solar-to-electricity conversion efficiency. We demonstrate that the wavelength-specific optical absorptivity of a thin film multi-layered amorphous-silicon-based solar cell can be modeled accurately with Neural Networks and can be efficiently approximated as a function of cell geometry and wavelength. Consequently, the external quantum efficiency can be computed by averaging surrogate absorption and carrier recombination contributions over the entire irradiance spectrum in an efficient way. Using this framework, we optimize a multi-layer structure consisting of ITO front coating, metallic back-reflector and oxide layers for achieving maximum efficiency. Our required computation time for an entire model fitting and optimization is 5 to 20 times less than the best previous optimization results based on direct Finite Difference Time Domain (FDTD) simulations, therefore proving the value of surrogate modeling. The resulting optimization solution suggests at least 50% improvement in the external quantum efficiency compared to bare silicon, and 25% improvement compared to a random design.

Investigation of thermal conduction in symmetric and asymmetric nanoporous structures

NASA Astrophysics Data System (ADS)

Yu, Ziqi; Ferrer-Argemi, Laia; Lee, Jaeho

2017-12-01

Nanoporous structures with a critical dimension comparable to or smaller than the phonon mean free path have demonstrated significant thermal conductivity reductions that are attractive for thermoelectric applications, but the presence of various geometric parameters complicates the understanding of governing mechanisms. Here, we use a ray tracing technique to investigate phonon boundary scattering phenomena in Si nanoporous structures of varying pore shapes, pore alignments, and pore size distributions, and identify mechanisms that are primarily responsible for thermal conductivity reductions. Our simulation results show that the neck size, or the smallest distance between nearest pores, is the key parameter in understanding nanoporous structures of varying pore shapes and the same porosities. When the neck size and the porosity are both identical, asymmetric pore shapes provide a lower thermal conductivity compared with symmetric pore shapes, due to localized heat fluxes. Asymmetric nanoporous structures show possibilities of realizing thermal rectification even with fully diffuse surface boundaries, in which optimal arrangements of triangular pores show a rectification ratio up to 13 when the injection angles are optimally controlled. For symmetric nanoporous structures, hexagonal-lattice pores achieve larger thermal conductivity reductions than square-lattice pores due to the limited line of sight for phonons. We also show that nanoporous structures of alternating pore size distributions from large to small pores yield a lower thermal conductivity compared with those of uniform pore size distributions in the given porosity. These findings advance the understanding of phonon boundary scattering phenomena in complex geometries and enable optimal designs of artificial nanostructures for thermoelectric energy harvesting and solid-state cooling systems.

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.

Aerothermodynamic shape optimization of hypersonic blunt bodies

NASA Astrophysics Data System (ADS)

Eyi, Sinan; Yumuşak, Mine

2015-07-01

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

Improvement of quality of 3D printed objects by elimination of microscopic structural defects in fused deposition modeling.

PubMed

Gordeev, Evgeniy G; Galushko, Alexey S; Ananikov, Valentine P

2018-01-01

Additive manufacturing with fused deposition modeling (FDM) is currently optimized for a wide range of research and commercial applications. The major disadvantage of FDM-created products is their low quality and structural defects (porosity), which impose an obstacle to utilizing them in functional prototyping and direct digital manufacturing of objects intended to contact with gases and liquids. This article describes a simple and efficient approach for assessing the quality of 3D printed objects. Using this approach it was shown that the wall permeability of a printed object depends on its geometric shape and is gradually reduced in a following series: cylinder > cube > pyramid > sphere > cone. Filament feed rate, wall geometry and G-code-defined wall structure were found as primary parameters that influence the quality of 3D-printed products. Optimization of these parameters led to an overall increase in quality and improvement of sealing properties. It was demonstrated that high quality of 3D printed objects can be achieved using routinely available printers and standard filaments.

A DFT study for the structural and electronic properties of Zn m Se n nanoclusters

NASA Astrophysics Data System (ADS)

Yadav, Phool Singh; Pandey, Dheeraj Kumar

2012-09-01

An ab initio study has been performed for the stability, structural and electronic properties of 19 small zinc selenide Zn m Se n ( m + n = 2-4) nanoclusters. Out of these nanoclusters, one nanocluster is found to be unstable due to its imaginary vibrational frequency. A B3LYP-DFT/6-311G(3df) method is used in the optimization of the geometries of the nanoclusters. We have calculated the zero point energy (ZPE), which is ignored by the other workers. The binding energies (BE), HOMO-LUMO gaps and bond lengths have been obtained for all the optimized nanoclusters. For the same value of ` m' and ` n', we designate the most stable structure the one, which has maximum final binding energy (FBE) per atom. The adiabatic and vertical ionization potentials (IP) and electron affinities (EA), dipole moments and charge on atoms have been investigated for the most stable nanoclusters. For the same value of ` m' and ` n', the nanocluster containing maximum number of Se atoms is found to be most stable.

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.

A nanoporous gold membrane for sensing applications

PubMed Central

Oo, Swe Zin; Silva, Gloria; Carpignano, Francesca; Noual, Adnane; Pechstedt, Katrin; Mateos, Luis; Grant-Jacob, James A.; Brocklesby, Bill; Horak, Peter; Charlton, Martin; Boden, Stuart A.; Melvin, Tracy

2016-01-01

Design and fabrication of three-dimensionally structured, gold membranes containing hexagonally close-packed microcavities with nanopores in the base, are described. Our aim is to create a nanoporous structure with localized enhancement of the fluorescence or Raman scattering at, and in the nanopore when excited with light of approximately 600 nm, with a view to provide sensitive detection of biomolecules. A range of geometries of the nanopore integrated into hexagonally close-packed assemblies of gold micro-cavities was first evaluated theoretically. The optimal size and shape of the nanopore in a single microcavity were then considered to provide the highest localized plasmon enhancement (of fluorescence or Raman scattering) at the very center of the nanopore for a bioanalyte traversing through. The optimized design was established to be a 1200 nm diameter cavity of 600 nm depth with a 50 nm square nanopore with rounded corners in the base. A gold 3D-structured membrane containing these sized microcavities with the integrated nanopore was successfully fabricated and ‘proof of concept’ Raman scattering experiments are described. PMID:26973809

Magnetic behavior in Cr{sub 2}@Ge{sub n} (1≤n≤12) clusters: A density functional investigation

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

Dhaka, Kapil, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Trivedi, Ravi, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Bandyopadhyay, Debashis, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in

2014-04-24

With a goal to produce magnetic moment in Cr{sub 2} Doped Ge{sub n} clusters which will be useful for practical applications, we have considered the structure and magnetic properties of Pure Germanium clusters and substitutionally doped it with Cr dimer to produce Cr{sub 2}@Ge{sub n} clusters. As the first step of calculation, geometrical optimizations of the nanoclusters have been done. These optimized geometries have been used in calculate the average binding energy per atom (BE), HOMO-LUMO gap and hence the relative stability of the clusters. These parameters have been demonstrated as structural and electronic properties of the clusters. Gap betweenmore » highest occupied molecular orbital and lowest unoccupied molecular orbital indicate cluster to be a potential motif for generating magnetic cluster assembled materials. Based on these values a comparative study on different sized clusters has been done in order to understand the origin of structures, electronic and magnetic properties of Cr{sub 2}@Ge{sub n} nanoclusters.« less

A geometric projection method for designing three-dimensional open lattices with inverse homogenization

DOE PAGES

Watts, Seth; Tortorelli, Daniel A.

2017-04-13

Topology optimization is a methodology for assigning material or void to each point in a design domain in a way that extremizes some objective function, such as the compliance of a structure under given loads, subject to various imposed constraints, such as an upper bound on the mass of the structure. Geometry projection is a means to parameterize the topology optimization problem, by describing the design in a way that is independent of the mesh used for analysis of the design's performance; it results in many fewer design parameters, necessarily resolves the ill-posed nature of the topology optimization problem, andmore » provides sharp descriptions of the material interfaces. We extend previous geometric projection work to 3 dimensions and design unit cells for lattice materials using inverse homogenization. We perform a sensitivity analysis of the geometric projection and show it has smooth derivatives, making it suitable for use with gradient-based optimization algorithms. The technique is demonstrated by designing unit cells comprised of a single constituent material plus void space to obtain light, stiff materials with cubic and isotropic material symmetry. Here, we also design a single-constituent isotropic material with negative Poisson's ratio and a light, stiff material comprised of 2 constituent solids plus void space.« less

A geometric projection method for designing three-dimensional open lattices with inverse homogenization

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

Watts, Seth; Tortorelli, Daniel A.

Topology optimization is a methodology for assigning material or void to each point in a design domain in a way that extremizes some objective function, such as the compliance of a structure under given loads, subject to various imposed constraints, such as an upper bound on the mass of the structure. Geometry projection is a means to parameterize the topology optimization problem, by describing the design in a way that is independent of the mesh used for analysis of the design's performance; it results in many fewer design parameters, necessarily resolves the ill-posed nature of the topology optimization problem, andmore » provides sharp descriptions of the material interfaces. We extend previous geometric projection work to 3 dimensions and design unit cells for lattice materials using inverse homogenization. We perform a sensitivity analysis of the geometric projection and show it has smooth derivatives, making it suitable for use with gradient-based optimization algorithms. The technique is demonstrated by designing unit cells comprised of a single constituent material plus void space to obtain light, stiff materials with cubic and isotropic material symmetry. Here, we also design a single-constituent isotropic material with negative Poisson's ratio and a light, stiff material comprised of 2 constituent solids plus void space.« less

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

NASA Technical Reports Server (NTRS)

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

2004-01-01

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

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

NASA Technical Reports Server (NTRS)

Coroneos, Rula M.

2012-01-01

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

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

Complexation of nicotinic acid with first generation poly(amidoamine) dendrimers: A microscopic view from density functional theory

NASA Astrophysics Data System (ADS)

Badalkhani-Khamseh, Farideh; Bahrami, Aidin; Ebrahim-Habibi, Azadeh; Hadipour, Nasser L.

2017-09-01

This study explains some electronic and structural parameters of niacin (NA) encapsulation into PAMAM-G1 dendrimer using DFT calculations. Optimized structural geometries, interaction energies, NMR, NBO, and AIM analyses, in accordance with experiment, revealed that the stability of G1@NA complex can be attributed to the five intermolecular hydrogen bonds formed between the functional groups of G1 and NA. Because of nearing to the experimental results, all the calculations repeated again using a self-consistent reaction field (SCRF) and the polarizable continuum model (PCM) to address the implicit solvent effects and the obtained results were in line with the calculations in gas phase.

A computational study of open-chain epothilone analogue

NASA Astrophysics Data System (ADS)

Kamel, Karol; Rusinska-Roszak, Danuta

Molecular mechanics (MM/Ambers) calculations were applied to probe the conformational profile of open-chain epothilone analogue [Org Lett 2006, 8, 685], cytotoxic against some cell lines. Geometries of the most stable conformers were optimized at DFT level using the B3LYP functional and then compared to known both experimental and virtual conformers of epothilone. One of the most stable structures is III (1.47 kcal/mol above global minimum) which represents high similarity to the appropriate fragment of the Taylor's model of epothilone A, but two other conformers: XIV and XX, although they have almost the same conformation as the mother structure, are very unstable (6.7 and 12.4 kcal/mol above the global minimum).0

A facile approach towards synthesis, characterization, single crystal structure, and DFT study of 5-bromosalicylalcohol

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

Rastogi, Rupali, E-mail: rastogirupali@ymail.com; Tarannum, Nazia; Butcher, R. J.

2016-03-15

5-Bromosalicylalcohol was prepared by the interaction of NaBH{sub 4} and 5-bromosalicylaldehyde. The use of sodium borohydride makes the reaction easy, facile, economic and does not require any toxic catalyst. The compound is characterized by FTIR, {sup 1}H NMR, {sup 13}C NMR, TEM and ESI-mass spectra. Crystal structure is determined by single crystal X-ray analysis. Quantum mechanical calculations of geometries, energies and thermodynamic parameters are carried out using density functional theory (DFT/B3LYP) method with 6-311G(d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental data.

Multi-Mode Cavity Accelerator Structure

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

Jiang, Yong; Hirshfield, Jay Leonard

2016-11-10

This project aimed to develop a prototype for a novel accelerator structure comprising coupled cavities that are tuned to support modes with harmonically-related eigenfrequencies, with the goal of reaching an acceleration gradient >200 MeV/m and a breakdown rate <10 -7/pulse/meter. Phase I involved computations, design, and preliminary engineering of a prototype multi-harmonic cavity accelerator structure; plus tests of a bimodal cavity. A computational procedure was used to design an optimized profile for a bimodal cavity with high shunt impedance and low surface fields to maximize the reduction in temperature rise ΔT. This cavity supports the TM010 mode and its 2ndmore » harmonic TM011 mode. Its fundamental frequency is at 12 GHz, to benchmark against the empirical criteria proposed within the worldwide High Gradient collaboration for X-band copper structures; namely, a surface electric field E sur max< 260 MV/m and pulsed surface heating ΔT max< 56 °K. With optimized geometry, amplitude and relative phase of the two modes, reductions are found in surface pulsed heating, modified Poynting vector, and total RF power—as compared with operation at the same acceleration gradient using only the fundamental mode.« less

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.

Multidisciplinary design and optimization (MDO) methodology for the aircraft conceptual design

NASA Astrophysics Data System (ADS)

Iqbal, Liaquat Ullah

An integrated design and optimization methodology has been developed for the conceptual design of an aircraft. The methodology brings higher fidelity Computer Aided Design, Engineering and Manufacturing (CAD, CAE and CAM) Tools such as CATIA, FLUENT, ANSYS and SURFCAM into the conceptual design by utilizing Excel as the integrator and controller. The approach is demonstrated to integrate with many of the existing low to medium fidelity codes such as the aerodynamic panel code called CMARC and sizing and constraint analysis codes, thus providing the multi-fidelity capabilities to the aircraft designer. The higher fidelity design information from the CAD and CAE tools for the geometry, aerodynamics, structural and environmental performance is provided for the application of the structured design methods such as the Quality Function Deployment (QFD) and the Pugh's Method. The higher fidelity tools bring the quantitative aspects of a design such as precise measurements of weight, volume, surface areas, center of gravity (CG) location, lift over drag ratio, and structural weight, as well as the qualitative aspects such as external geometry definition, internal layout, and coloring scheme early in the design process. The performance and safety risks involved with the new technologies can be reduced by modeling and assessing their impact more accurately on the performance of the aircraft. The methodology also enables the design and evaluation of the novel concepts such as the blended (BWB) and the hybrid wing body (HWB) concepts. Higher fidelity computational fluid dynamics (CFD) and finite element analysis (FEA) allow verification of the claims for the performance gains in aerodynamics and ascertain risks of structural failure due to different pressure distribution in the fuselage as compared with the tube and wing design. The higher fidelity aerodynamics and structural models can lead to better cost estimates that help reduce the financial risks as well. This helps in achieving better designs with reduced risk in lesser time and cost. The approach is shown to eliminate the traditional boundary between the conceptual and the preliminary design stages, combining the two into one consolidated preliminary design phase. Several examples for the validation and utilization of the Multidisciplinary Design and Optimization (MDO) Tool are presented using missions for the Medium and High Altitude Long Range/Endurance Unmanned Aerial Vehicles (UAVs).

Packaging Technology for SiC High Temperature Circuits Operable up to 500 Degrees Centigrade

NASA Technical Reports Server (NTRS)

Chen, Lian-Yu

2002-01-01

New high temperature low power 8-pin packages have been fabricated using commercial fabrication service. These packages are made of aluminum nitride and 96 percent alumina with Au metallization. The new design of these packages provides the chips inside with EM shielding. Wirebond geometry control has been achieved for precise mechanical tests. Au wirebond samples with 45 degree heel-angle have been tested using wireloop test module. The geometry control improves the consistency of measurement of the wireloop breaking point.Also reported on is a parametric study of the thermomechanical reliability of a Au thick-film based SiC die-attach assembly using nonlinear finite element analysis (FEA) was conducted to optimize the die-attach thermo-mechanical performance for operation at temperatures from room temperature to 500 degrees Centigrade. This parametric study centered on material selection, structure design and process control.

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.

Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Cruz Ortiz, Andrés Felipe; Sánchez López, Alberto; García Ríos, Alejandro; Cuenú Cabezas, Fernando; Rozo Correa, Ciro Eduardo

2015-10-01

(E)-1-(2-aminophenyl)-3-(pyridine-4-yl)prop-2-en-1-one (or simply 2-aminochalcone) was synthetized and characterized by elemental analysis, FT-IR, NMR, MS and XRD. Molecular geometry optimization, vibrational harmonic frequencies, 1H and 13C NMR chemical shifts were calculated by ab initio (HF and MP2) and density functional theory (DFT) methods, with B3LYP and B3PW91 functionals, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA software vibrational frequencies were assigned in terms of the potential energy distribution. A detailed interpretation of the FT-IR, NMR and XRD, experimental and calculated, is reported. The HOMO and LUMO energy gap that reflects the chemical activity of the molecule were also studied by DFT and above basis set. All theoretical results correspond to a great extent to experimental ones.

Simplifying the design of microstructured optical fibre pressure sensors.

PubMed

Osório, Jonas H; Chesini, Giancarlo; Serrão, Valdir A; Franco, Marcos A R; Cordeiro, Cristiano M B

2017-06-07

In this paper, we propose a way to simplify the design of microstructured optical fibres with high sensitivity to applied pressure. The use of a capillary fibre with an embedded core allows the exploration of the pressure-induced material birefringence due to the capillary wall displacements and the photoelastic effect. An analytical description of pressure-induced material birefringence is provided, and fibre modal characteristics are explored through numerical simulations. Moreover, a capillary fibre with an embedded core is fabricated and used to probe pressure variations. Even though the embedded-core fibre has a non-optimized structure, measurements showed a pressure sensitivity of (1.04 ± 0.01) nm/bar, which compares well with more complex, specially designed fibre geometries reported in the literature. These results demonstrate that this geometry enables a novel route towards the simplification of microstructured fibre-based pressure sensors.

A planar comparison of actuators for vibration control of flexible structures

NASA Technical Reports Server (NTRS)

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

1989-01-01

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

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

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.

An Initial Multi-Domain Modeling of an Actively Cooled Structure

NASA Technical Reports Server (NTRS)

Steinthorsson, Erlendur

1997-01-01

A methodology for the simulation of turbine cooling flows is being developed. The methodology seeks to combine numerical techniques that optimize both accuracy and computational efficiency. Key components of the methodology include the use of multiblock grid systems for modeling complex geometries, and multigrid convergence acceleration for enhancing computational efficiency in highly resolved fluid flow simulations. The use of the methodology has been demonstrated in several turbo machinery flow and heat transfer studies. Ongoing and future work involves implementing additional turbulence models, improving computational efficiency, adding AMR.

Fullerene-like CS x: A first-principles study of synthetic growth

NASA Astrophysics Data System (ADS)

Goyenola, C.; Gueorguiev, G. K.; Stafström, S.; Hultman, L.

2011-04-01

Fullerene-Like (FL) Sulpho-Carbide (CSx) compounds have been addressed by first principles calculations. Geometry optimization and cohesive energy results are presented for the relative stability of precursor species such as C2S, CS2, and C2S2 in isolated form. The energy cost for structural defects, arising from the substitution of C by S is also reported. Similar to previously synthesized FL-CNx and FL-CPx compounds, the pentagon, the double pentagon defects as well as the Stone-Wales defects are confirmed as energetically feasible in CSx compounds.

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.

Computational Study of the Adsorption of Dimethyl Methylphosphonate (DMMP) on the (010) Surface of Anatase TiO2 With and Without Faceting

DTIC Science & Technology

2009-12-05

surface area of anatase nanocrystals [6] and to be es- pecially active in photocatalysis [7]. Recent work by Dzwigaj et al. [8] has clearly shown that the...two-fold-coordinated (O2c) sites can also be involved in hydrogen bond (H-bond) formation. The effects, on the structure of the (100) and other...To reduce the computational cost , geometry optimization was done at the restricted Hartree Fock (RHF) level. This has previously been shown [36,37

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.

A modular approach to adaptive structures.

PubMed

Pagitz, Markus; Pagitz, Manuel; Hühne, Christian

2014-10-07

A remarkable property of nastic, shape changing plants is their complete fusion between actuators and structure. This is achieved by combining a large number of cells whose geometry, internal pressures and material properties are optimized for a given set of target shapes and stiffness requirements. An advantage of such a fusion is that cell walls are prestressed by cell pressures which increases, decreases the overall structural stiffness, weight. Inspired by the nastic movement of plants, Pagitz et al (2012 Bioinspir. Biomim. 7) published a novel concept for pressure actuated cellular structures. This article extends previous work by introducing a modular approach to adaptive structures. An algorithm that breaks down any continuous target shapes into a small number of standardized modules is presented. Furthermore it is shown how cytoskeletons within each cell enhance the properties of adaptive modules. An adaptive passenger seat and an aircrafts leading, trailing edge is used to demonstrate the potential of a modular approach.

Shark-skin surfaces for fluid-drag reduction in turbulent flow: a review.

PubMed

Dean, Brian; Bhushan, Bharat

2010-10-28

The skin of fast-swimming sharks exhibits riblet structures aligned in the direction of flow that are known to reduce skin friction drag in the turbulent-flow regime. Structures have been fabricated for study and application that replicate and improve upon the natural shape of the shark-skin riblets, providing a maximum drag reduction of nearly 10 per cent. Mechanisms of fluid drag in turbulent flow and riblet-drag reduction theories from experiment and simulation are discussed. A review of riblet-performance studies is given, and optimal riblet geometries are defined. A survey of studies experimenting with riblet-topped shark-scale replicas is also given. A method for selecting optimal riblet dimensions based on fluid-flow characteristics is detailed, and current manufacturing techniques are outlined. Due to the presence of small amounts of mucus on the skin of a shark, it is expected that the localized application of hydrophobic materials will alter the flow field around the riblets in some way beneficial to the goals of increased drag reduction.

Structural optimization of an alternate design for the Space Shuttle solid rocket booster field joint

NASA Technical Reports Server (NTRS)

Barthelemy, Jean-Francois M.; Rogers, James L., Jr.; Chang, Kwan J.

1987-01-01

A structural optimization procedure is used to determine the shape of an alternate design for the Shuttle's solid rocket booster field joint. In contrast to the tang and clevis design of the existing joint, this alternate design consists of two flanges bolted together. Configurations with 150 studs of 1 1/8 in diameter and 135 studs of 1 3/16 in diameter are considered. Using a nonlinear programming procedure, the joint weight is minimized under constraints on either von Mises or maximum normal stresses, joint opening and geometry. The procedure solves the design problem by replacing it by a sequence of approximate (convex) subproblems; the pattern of contact between the joint halves is determined every few cycles by a nonlinear displacement analysis. The minimum weight design has 135 studs of 1 3/16 in diameter and is designed under constraints on normal stresses. It weighs 1144 lb per joint more than the current tang and clevis design.

Composite fuselage crown panel manufacturing technology

NASA Technical Reports Server (NTRS)

Willden, Kurtis; Metschan, S.; Grant, C.; Brown, T.

1992-01-01

Commercial fuselage structures contain significant challenges in attempting to save manufacturing costs with advanced composite technology. Assembly issues, materials costs, and fabrication of elements with complex geometry are each expected to drive the cost of composite fuselage structure. Key technologies, such as large crown panel fabrication, were pursued for low cost. An intricate bond panel design and manufacturing concept were selected based on the efforts of the Design Build Team. The manufacturing processes selected for the intricate bond design include multiple large panel fabrication with Advanced Tow Placement (ATP) process, innovative cure tooling concepts, resin transfer molding of long fuselage frames, and use of low cost materials forms. The process optimization for final design/manufacturing configuration included factory simulations and hardware demonstrations. These efforts and other optimization tasks were instrumental in reducing costs by 18 pct. and weight by 45 pct. relative to an aluminum baseline. The qualitative and quantitative results of the manufacturing demonstrations were used to assess manufacturing risks and technology readiness.

Composite fuselage crown panel manufacturing technology

NASA Technical Reports Server (NTRS)

Willden, Kurtis; Metschan, S.; Grant, C.; Brown, T.

1992-01-01

Commercial fuselage structures contain significant challenges in attempting to save manufacturing costs with advanced composite technology. Assembly issues, material costs, and fabrication of elements with complex geometry are each expected to drive the cost of composite fuselage structures. Boeing's efforts under the NASA ACT program have pursued key technologies for low-cost, large crown panel fabrication. An intricate bond panel design and manufacturing concepts were selected based on the efforts of the Design Build Team (DBT). The manufacturing processes selected for the intricate bond design include multiple large panel fabrication with the Advanced Tow Placement (ATP) process, innovative cure tooling concepts, resin transfer molding of long fuselage frames, and utilization of low-cost material forms. The process optimization for final design/manufacturing configuration included factory simulations and hardware demonstrations. These efforts and other optimization tasks were instrumental in reducing cost by 18 percent and weight by 45 percent relative to an aluminum baseline. The qualitative and quantitative results of the manufacturing demonstrations were used to assess manufacturing risks and technology readiness.

Sail Plan Configuration Optimization for a Modern Clipper Ship

NASA Astrophysics Data System (ADS)

Gerritsen, Margot; Doyle, Tyler; Iaccarino, Gianluca; Moin, Parviz

2002-11-01

We investigate the use of gradient-based and evolutionary algorithms for sail shape optimization. We present preliminary results for the optimization of sheeting angles for the rig of the future three-masted clipper yacht Maltese Falcon. This yacht will be equipped with square-rigged masts made up of yards of circular arc cross sections. This design is especially attractive for megayachts because it provides a large sail area while maintaining aerodynamic and structural efficiency. The rig remains almost rigid in a large range of wind conditions and therefore a simple geometrical model can be constructed without accounting for the true flying shape. The sheeting angle optimization studies are performed using both gradient-based cost function minimization and evolutionary algorithms. The fluid flow is modeled by the Reynolds-averaged Navier-Stokes equations with the Spallart-Allmaras turbulence model. Unstructured non-conforming grids are used to increase robustness and computational efficiency. The optimization process is automated by integrating the system components (geometry construction, grid generation, flow solver, force calculator, optimization). We compare the optimization results to those done previously by user-controlled parametric studies using simple cost functions and user intuition. We also investigate the effectiveness of various cost functions in the optimization (driving force maximization, ratio of driving force to heeling force maximization).

Structural and vibrational spectroscopy investigation of the 5-[(diphenyl) amino] isophthalic acid molecule

NASA Astrophysics Data System (ADS)

Kurt, M.; Şaş, E. Babur; Can, M.; Okur, S.; Icli, S.; Demic, S.

2014-10-01

The molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. HOMO-LUMO analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After optimizing the geometry of the molecule, vibration wavenumbers and fundamental vibrations wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Structural modeling of Ge6.25As32.5Se61.25 using a combination of reverse Monte Carlo and Ab initio molecular dynamics.

PubMed

Opletal, George; Drumm, Daniel W; Wang, Rong P; Russo, Salvy P

2014-07-03

Ternary glass structures are notoriously difficult to model accurately, and yet prevalent in several modern endeavors. Here, a novel combination of Reverse Monte Carlo (RMC) modeling and ab initio molecular dynamics (MD) is presented, rendering these complicated structures computationally tractable. A case study (Ge6.25As32.5Se61.25 glass) illustrates the effects of ab initio MD quench rates and equilibration temperatures, and the combined approach's efficacy over standard RMC or random insertion methods. Submelting point MD quenches achieve the most stable, realistic models, agreeing with both experimental and fully ab initio results. The simple approach of RMC followed by ab initio geometry optimization provides similar quality to the RMC-MD combination, for far fewer resources.

Structural optimization via a design space hierarchy

NASA Technical Reports Server (NTRS)

Vanderplaats, G. N.

1976-01-01

Mathematical programming techniques provide a general approach to automated structural design. An iterative method is proposed in which design is treated as a hierarchy of subproblems, one being locally constrained and the other being locally unconstrained. It is assumed that the design space is locally convex in the case of good initial designs and that the objective and constraint functions are continuous, with continuous first derivatives. A general design algorithm is outlined for finding a move direction which will decrease the value of the objective function while maintaining a feasible design. The case of one-dimensional search in a two-variable design space is discussed. Possible applications are discussed. A major feature of the proposed algorithm is its application to problems which are inherently ill-conditioned, such as design of structures for optimum geometry.

Effect of geometric parameters on the in-plane crushing behavior of honeycombs and honeycombs with facesheets

NASA Astrophysics Data System (ADS)

Atli-Veltin, Bilim

In aerospace field, use of honeycombs in energy absorbing applications is a very attractive concept since they are relatively low weight structures and their crushing behavior satisfies the requirements of ideal energy absorbing applications. This dissertation is about the utilization of honeycomb crushing in energy absorbing applications and maximizing their specific energy absorption (SEA) capacity by modifying their geometry. In-plane direction crushing of honeycombs is investigated with the help of simulations conducted with ABAQUS. Due to the nonlinearity of the problem an optimization technique could not be implemented; however, the results of the trend studies lead to geometries with improved SEA. This study has two objectives; the first is to obtain modified cell geometry for a hexagonal honeycomb cell in order to provide higher energy absorption for minimum weight relative to the regular hexagonal cell geometry which has 30° cell angle and walls at equal length. The results of the first objective show that by increasing the cell angle, increasing wall thickness and reducing vertical wall length it is possible to increase the SEA 4.8 times; where the honeycomb with modified geometry provided 3.3 kJ/kg SEA and with regular geometry 0.68 kJ/kg SEA. The second objective considers integration of the energy absorbing honeycombs into the helicopter subfloor, possibly as the web section of a keel beam. In-plane direction crushing of a honeycomb core sandwiched between two facesheets is simulated. Effects of core and facesheet geometric parameters on the energy absorption are investigated, and modified geometries are suggested. For the sandwich structure with thin facesheets increasing cell angle, increasing wall thicknesses and decreasing the cell depth increase the SEA. For the ones with thick facesheet reducing vertical wall length, increasing wall thicknesses and reducing the cell depth increase the SEA. The results show that regular honeycomb geometry with thin facesheets has SEA of 7.24 kJ/kg and with thick facesheets 13.16 kJ/kg. When the geometries are modified the SEA increases to 20.5 kJ/kg for the core with thin facesheets and 53.47 kJ/kg for the core with thick facesheets. The key finding of the dissertation is that the in-plane direction crushing of the honeycombs with facesheets has great potential to be used for the energy absorbing applications since their SEA levels are high enough to make them attractive for applications where high crash loads need to be absorbed such as helicopter crash.

Geometry and earthquake potential of the shoreline fault, central California

USGS Publications Warehouse

Hardebeck, Jeanne L.

2013-01-01

The Shoreline fault is a vertical strike‐slip fault running along the coastline near San Luis Obispo, California. Much is unknown about the Shoreline fault, including its slip rate and the details of its geometry. Here, I study the geometry of the Shoreline fault at seismogenic depth, as well as the adjacent section of the offshore Hosgri fault, using seismicity relocations and earthquake focal mechanisms. The Optimal Anisotropic Dynamic Clustering (OADC) algorithm (Ouillon et al., 2008) is used to objectively identify the simplest planar fault geometry that fits all of the earthquakes to within their location uncertainty. The OADC results show that the Shoreline fault is a single continuous structure that connects to the Hosgri fault. Discontinuities smaller than about 1 km may be undetected, but would be too small to be barriers to earthquake rupture. The Hosgri fault dips steeply to the east, while the Shoreline fault is essentially vertical, so the Hosgri fault dips towards and under the Shoreline fault as the two faults approach their intersection. The focal mechanisms generally agree with pure right‐lateral strike‐slip on the OADC planes, but suggest a non‐planar Hosgri fault or another structure underlying the northern Shoreline fault. The Shoreline fault most likely transfers strike‐slip motion between the Hosgri fault and other faults of the Pacific–North America plate boundary system to the east. A hypothetical earthquake rupturing the entire known length of the Shoreline fault would have a moment magnitude of 6.4–6.8. A hypothetical earthquake rupturing the Shoreline fault and the section of the Hosgri fault north of the Hosgri–Shoreline junction would have a moment magnitude of 7.2–7.5.

The development of optimal lightweight truss-core sandwich panels

NASA Astrophysics Data System (ADS)

Langhorst, Benjamin Robert

Sandwich structures effectively provide lightweight stiffness and strength by sandwiching a low-density core between stiff face sheets. The performance of lightweight truss-core sandwich panels is enhanced through the design of novel truss arrangements and the development of methods by which the panels may be optimized. An introduction to sandwich panels is presented along with an overview of previous research of truss-core sandwich panels. Three alternative truss arrangements are developed and their corresponding advantages, disadvantages, and optimization routines are discussed. Finally, performance is investigated by theoretical and numerical methods, and it is shown that the relative structural efficiency of alternative truss cores varies with panel weight and load-carrying capacity. Discrete truss core sandwich panels can be designed to serve bending applications more efficiently than traditional pyramidal truss arrangements at low panel weights and load capacities. Additionally, discrete-truss cores permit the design of heterogeneous cores, which feature unit cells that vary in geometry throughout the panel according to the internal loads present at each unit cell's location. A discrete-truss core panel may be selectively strengthened to more efficiently support bending loads. Future research is proposed and additional areas for lightweight sandwich panel development are explained.

X-ray source development for EXAFS measurements on the National Ignition Facility

DOE PAGES

Coppari, F.; Thorn, D. B.; Kemp, G. E.; ...

2017-08-28

We present that extended X-ray absorption Fine Structure (EXAFS) measurements require a bright, spectrally smooth, and broad-band x-ray source. In a laser facility, such an x-ray source can be generated by a laser-driven capsule implosion. In order to optimize the x-ray emission, different capsule types and laser irradiations have been tested at the National Ignition Facility (NIF). A crystal spectrometer is used to disperse the x-rays and high efficiency image plate detectors are used to measure the absorption spectra in transmission geometry. Finally, EXAFS measurements at the K-edge of iron at ambient conditions have been obtained for the first timemore » on the NIF laser, and the requirements for optimization have been established.« less

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.

Grouper: A Compact, Streamable Triangle Mesh Data Structure.

PubMed

Luffel, Mark; Gurung, Topraj; Lindstrom, Peter; Rossignac, Jarek

2013-05-08

We present Grouper: an all-in-one compact file format, random-access data structure, and streamable representation for large triangle meshes. Similarly to the recently published SQuad representation, Grouper represents the geometry and connectivity of a mesh by grouping vertices and triangles into fixed-size records, most of which store two adjacent triangles and a shared vertex. Unlike SQuad, however, Grouper interleaves geometry with connectivity and uses a new connectivity representation to ensure that vertices and triangles can be stored in a coherent order that enables memory-efficient sequential stream processing. We present a linear-time construction algorithm that allows streaming out Grouper meshes using a small memory footprint while preserving the initial ordering of vertices. As part of this construction, we show how the problem of assigning vertices and triangles to groups reduces to a well-known NP-hard optimization problem, and present a simple yet effective heuristic solution that performs well in practice. Our array-based Grouper representation also doubles as a triangle mesh data structure that allows direct access to vertices and triangles. Storing only about two integer references per triangle, Grouper answers both incidence and adjacency queries in amortized constant time. Our compact representation enables data-parallel processing on multicore computers, instant partitioning and fast transmission for distributed processing, as well as efficient out-of-core access.

Structure-activity relationship of the ionic cocrystal: 5-amino-2-naphthalene sulfonate·ammonium ions for pharmaceutical applications

NASA Astrophysics Data System (ADS)

Sangeetha, M.; Mathammal, R.

2018-02-01

The ionic cocrystals of 5-amino-2-naphthalene sulfonate · ammonium ions (ANSA-ṡNH4+) were grown under slow evaporation method and examined in detail for pharmaceutical applications. The crystal structure and intermolecular interactions were studied from the single X-ray diffraction analysis and the Hirshfeld surfaces. The 2D fingerprint plots displayed the inter-contacts possible in the ionic crystal. Computational DFT method was established to determine the structural, physical and chemical properties. The molecular geometries obtained from the X-ray studies were compared with the optimized geometrical parameters calculated using DFT/6-31 + G(d,p) method. The band gap energy calculated from the UV-Visible spectral analysis and the HOMO-LUMO energy gap are compared. The theoretical UV-Visible calculations helped in determining the type of electronic transition taking place in the title molecule. The maximum absorption bands and transitions involved in the molecule represented the drug reaction possible. Non-linear optical properties were characterized from SHG efficiency measurements experimentally and the NLO parameters are also calculated from the optimized structure. The reactive sites within the molecule are detailed from the MEP surface maps. The molecular docking studies evident the structure-activity of the ionic cocrystal for anti-cancer drug property.

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.

Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

NASA Astrophysics Data System (ADS)

Naseem, Saira; Khalid, Muhammad; Tahir, Muhammad Nawaz; Halim, Mohammad A.; Braga, Ataualpa A. C.; Naseer, Muhammad Moazzam; Shafiq, Zahid

2017-09-01

Herein, we present the synthesis of novel xanthene-based hydrazone (1). The chemical structure of 1 was resolved using spectroscopic techniques such as NMR, FT-IR, UV-VIS and X-ray crystallographic approaches. X-ray diffraction analysis shows that the compound (1) crystallizes in triclinic crystal lattice with the Pbar1 space group and diffused to form multi-layered structure due to non-covalent interactions such as intramolecular hydrogen bonding (H.B). In addition to experimental investigation, density functional theory (DFT) calculation with M06-2X/6-31G(d,p) and B3LYP/6-31G(d,p) level of theories was performed on compound (1) to obtain optimized geometry, spectroscopic and electronic properties. DFT optimized geometry shows good agreement with the experimental XRD structure. The hyper conjugative interactions and hydrogen bonding network are responsible for the stability of compound (1) as revealed by natural bond orbital (NBO) calculation. Moreover, hydrogen bonding network in the dimer is confirmed by FT-IR and thermodynamic studies showing excellent agreement with XRD and NBO findings. TD-DFT/UV-VIS analysis provides insight that maximum excitation is found in 1 which shows good agreement with experimental UV-VIS result. The global reactivity parameters are calculated using the energies of frontier molecular orbitals also disclosed that the compound is more stable might be due to hydrogen bonding network. Experimental and molecular docking studies indicated that this compound has anti-bacterial and anti-diabetic properties. The binding affinity of this compound against the multidrug efflux pump subunit AcrB OS=Escherichia coli (strain K12) and Human Pancreatic Alpha-Amylase is -9.2 and -10.00 kcal/mol which are higher than the control drugs. Pi-Pi, Pi-anaion, amide-pi and pi-alkyl bonds play key role in drug-protein complexes.

Evolutionary algorithm for optimization of nonimaging Fresnel lens geometry.

PubMed

Yamada, N; Nishikawa, T

2010-06-21

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

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

PubMed

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

2017-08-03

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

Hybrid density functional study of organic magnetic crystals: bi-metallic CrIII cyanides and rhombohedral C60

NASA Astrophysics Data System (ADS)

Chan, J. A.; Montanari, B.; Chan, W. L.; Harrison, N. M.

Periodic hybrid-exchange density functional theory calculations have been used to investigate the magnetic properties of two classes of organic magnets, namely the bi-metallic CrIII cyanides and the polymerized rhombohedral C60 fullerenes (Rh-C60). For the systems KMII[CrIII(CN)6] with M II=V, Mn, Ni and CrIII[CrIII(CN)6], the magnetic ordering energies, Mulliken populations, and spin density plots are reported for the optimized geometries. The qualitative nature of the magnetic coupling mechanism is consistent with that observed in previous unrestricted Hartree-Fock calculations, but the coupling energies computed here are significantly higher. The increased coupling is found to be a result of both changes in the geometry and the electronic structure resulting from the more reliable treatment of electronic exchange and correlation effects. The existence of long-range coupling between local spin moments is investigated in three different defective Rh-C60 structures: (i) a previously proposed prototype structure, where an atom is removed from the C60 cage; (ii) a related structure in which vacancies in nearby cages are brought closer together in pairs; and (iii) a structure where the intra-fullerene bond between the two inter-fullerene bonds is broken spontaneously after applying isotropic pressure to one layer of the Rh-C60 structure. All of these structures are characterized by low flat spin polarized bands at the Fermi edge and localized spin moments around the defects, but no evidence of long-range magnetic coupling is found.

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.

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.

The Role of Structure in Learning Non-Euclidean Geometry

ERIC Educational Resources Information Center

Asmuth, Jennifer A.

2009-01-01

How do people learn novel mathematical information that contradicts prior knowledge? The focus of this thesis is the role of structure in the acquisition of knowledge about hyperbolic geometry, a non-Euclidean geometry. In a series of three experiments, I contrast a more holistic structure--training based on closed figures--with a mathematically…

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.

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.

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.

Efficiency Enhancement of a Cantilever-Based Vibration Energy Harvester

PubMed Central

Kubba, Ali E.; Jiang, Kyle

2014-01-01

Extracting energy from ambient vibration to power wireless sensor nodes has been an attractive area of research, particularly in the automotive monitoring field. This article reports the design, analysis and testing of a vibration energy harvesting device based on a miniature asymmetric air-spaced cantilever. The developed design offers high power density, and delivers electric power that is sufficient to support most wireless sensor nodes for structural health monitoring (SHM) applications. The optimized design underwent three evolutionary steps, starting from a simple cantilever design, going through an air-spaced cantilever, and ending up with an optimized air-spaced geometry with boosted power density level. Finite Element Analysis (FEA) was used as an initial tool to compare the three geometries' stiffness (K), output open-circuit voltage (Vave), and average normal strain in the piezoelectric transducer (εave) that directly affect its output voltage. Experimental tests were also carried out in order to examine the energy harvesting level in each of the three designs. The experimental results show how to boost the power output level in a thin air-spaced cantilever beam for energy within the same space envelope. The developed thin air-spaced cantilever (8.37 cm3), has a maximum power output of 2.05 mW (H = 29.29 μJ/cycle). PMID:24366177

Efficiency enhancement of a cantilever-based vibration energy harvester.

PubMed

Kubba, Ali E; Jiang, Kyle

2013-12-23

Extracting energy from ambient vibration to power wireless sensor nodes has been an attractive area of research, particularly in the automotive monitoring field. This article reports the design, analysis and testing of a vibration energy harvesting device based on a miniature asymmetric air-spaced cantilever. The developed design offers high power density, and delivers electric power that is sufficient to support most wireless sensor nodes for structural health monitoring (SHM) applications. The optimized design underwent three evolutionary steps, starting from a simple cantilever design, going through an air-spaced cantilever, and ending up with an optimized air-spaced geometry with boosted power density level. Finite Element Analysis (FEA) was used as an initial tool to compare the three geometries' stiffness (K), output open-circuit voltage (V(ave)), and average normal strain in the piezoelectric transducer (ε(ave)) that directly affect its output voltage. Experimental tests were also carried out in order to examine the energy harvesting level in each of the three designs. The experimental results show how to boost the power output level in a thin air-spaced cantilever beam for energy within the same space envelope. The developed thin air-spaced cantilever (8.37 cm3), has a maximum power output of 2.05 mW (H = 29.29 μJ/cycle).

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.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-05-01

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

Energetics of short hydrogen bonds in photoactive yellow protein.

PubMed

Saito, Keisuke; Ishikita, Hiroshi

2012-01-03

Recent neutron diffraction studies of photoactive yellow protein (PYP) proposed that the H bond between protonated Glu46 and the chromophore [ionized p-coumaric acid (pCA)] was a low-barrier H bond (LBHB). Using the atomic coordinates of the high-resolution crystal structure, we analyzed the energetics of the short H bond by two independent methods: electrostatic pK(a) calculations and a quantum mechanical/molecular mechanical (QM/MM) approach. (i) In the QM/MM optimized geometry, we reproduced the two short H-bond distances of the crystal structure: Tyr42-pCA (2.50 Å) and Glu46-pCA (2.57 Å). However, the H atoms obviously belonged to the Tyr or Glu moieties, and were not near the midpoint of the donor and acceptor atoms. (ii) The potential-energy curves of the two H bonds resembled those of standard asymmetric double-well potentials, which differ from those of LBHB. (iii) The calculated pK(a) values for Glu46 and pCA were 8.6 and 5.4, respectively. The pK(a) difference was unlikely to satisfy the prerequisite for LBHB. (iv) The LBHB in PYP was originally proposed to stabilize the ionized pCA because deprotonated Arg52 cannot stabilize it. However, the calculated pK(a) of Arg52 and QM/MM optimized geometry suggested that Arg52 was protonated on the protein surface. The short H bond between Glu46 and ionized pCA in the PYP ground state could be simply explained by electrostatic stabilization without invoking LBHB.

Pd (II) complexes of bidentate chalcone ligands: Synthesis, spectral, thermal, antitumor, antioxidant, antimicrobial, DFT and SAR studies

NASA Astrophysics Data System (ADS)

Gaber, Mohamed; Awad, Mohamed K.; Atlam, Faten M.

2018-05-01

The ligation behavior of two chalcone ligands namely, (E)-3-(4-chlorophenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L1) and (E)-3-(4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one (L2), towards the Pd(II) ion is determined. The structures of the complexes are elucidated by elemental analysis, spectral methods (IR, electronic and NMR spectra) as well as the conductance measurements and thermal analysis. The metal complexes exhibit a square planar geometrical arrangement. The kinetic and thermodynamic parameters for some selected decomposition steps have been calculated. The antimicrobial, antioxidant and anticancer activities of the chalcones and their Pd(II) complexes have been evaluated. Molecular orbital computations are performed using DFT at B3LYP level with 6-31 + G(d) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations are performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry. Thermodynamic parameters for the investigated compounds are also studied. The calculations confirm that the investigated complexes have square planner geometry, which is in a good agreement with the experimental observation.