Prime factorization using quantum annealing and computational algebraic geometry

NASA Astrophysics Data System (ADS)

Dridi, Raouf; Alghassi, Hedayat

2017-02-01

We investigate prime factorization from two perspectives: quantum annealing and computational algebraic geometry, specifically Gröbner bases. We present a novel autonomous algorithm which combines the two approaches and leads to the factorization of all bi-primes up to just over 200000, the largest number factored to date using a quantum processor. We also explain how Gröbner bases can be used to reduce the degree of Hamiltonians.

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

PubMed

Gkionis, Konstantinos; Kruse, Holger; Šponer, Jiří

2016-04-12

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

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.

Prime factorization using quantum annealing and computational algebraic geometry

PubMed Central

Dridi, Raouf; Alghassi, Hedayat

2017-01-01

We investigate prime factorization from two perspectives: quantum annealing and computational algebraic geometry, specifically Gröbner bases. We present a novel autonomous algorithm which combines the two approaches and leads to the factorization of all bi-primes up to just over 200000, the largest number factored to date using a quantum processor. We also explain how Gröbner bases can be used to reduce the degree of Hamiltonians. PMID:28220854

Real-time inversions for finite fault slip models and rupture geometry based on high-rate GPS data

USGS Publications Warehouse

Minson, Sarah E.; Murray, Jessica R.; Langbein, John O.; Gomberg, Joan S.

2015-01-01

We present an inversion strategy capable of using real-time high-rate GPS data to simultaneously solve for a distributed slip model and fault geometry in real time as a rupture unfolds. We employ Bayesian inference to find the optimal fault geometry and the distribution of possible slip models for that geometry using a simple analytical solution. By adopting an analytical Bayesian approach, we can solve this complex inversion problem (including calculating the uncertainties on our results) in real time. Furthermore, since the joint inversion for distributed slip and fault geometry can be computed in real time, the time required to obtain a source model of the earthquake does not depend on the computational cost. Instead, the time required is controlled by the duration of the rupture and the time required for information to propagate from the source to the receivers. We apply our modeling approach, called Bayesian Evidence-based Fault Orientation and Real-time Earthquake Slip, to the 2011 Tohoku-oki earthquake, 2003 Tokachi-oki earthquake, and a simulated Hayward fault earthquake. In all three cases, the inversion recovers the magnitude, spatial distribution of slip, and fault geometry in real time. Since our inversion relies on static offsets estimated from real-time high-rate GPS data, we also present performance tests of various approaches to estimating quasi-static offsets in real time. We find that the raw high-rate time series are the best data to use for determining the moment magnitude of the event, but slightly smoothing the raw time series helps stabilize the inversion for fault geometry.

Reduce beam hardening artifacts of polychromatic X-ray computed tomography by an iterative approximation approach.

PubMed

Shi, Hongli; Yang, Zhi; Luo, Shuqian

2017-01-01

The beam hardening artifact is one of most important modalities of metal artifact for polychromatic X-ray computed tomography (CT), which can impair the image quality seriously. An iterative approach is proposed to reduce beam hardening artifact caused by metallic components in polychromatic X-ray CT. According to Lambert-Beer law, the (detected) projections can be expressed as monotonic nonlinear functions of element geometry projections, which are the theoretical projections produced only by the pixel intensities (image grayscale) of certain element (component). With help of a prior knowledge on spectrum distribution of X-ray beam source and energy-dependent attenuation coefficients, the functions have explicit expressions. Newton-Raphson algorithm is employed to solve the functions. The solutions are named as the synthetical geometry projections, which are the nearly linear weighted sum of element geometry projections with respect to mean of each attenuation coefficient. In this process, the attenuation coefficients are modified to make Newton-Raphson iterative functions satisfy the convergence conditions of fixed pointed iteration(FPI) so that the solutions will approach the true synthetical geometry projections stably. The underlying images are obtained using the projections by general reconstruction algorithms such as the filtered back projection (FBP). The image gray values are adjusted according to the attenuation coefficient means to obtain proper CT numbers. Several examples demonstrate the proposed approach is efficient in reducing beam hardening artifacts and has satisfactory performance in the term of some general criteria. In a simulation example, the normalized root mean square difference (NRMSD) can be reduced 17.52% compared to a newest algorithm. Since the element geometry projections are free from the effect of beam hardening, the nearly linear weighted sum of them, the synthetical geometry projections, are almost free from the effect of beam hardening. By working out the synthetical geometry projections, the proposed approach becomes quite efficient in reducing beam hardening artifacts.

New approach based on tetrahedral-mesh geometry for accurate 4D Monte Carlo patient-dose calculation

NASA Astrophysics Data System (ADS)

Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Kim, Seonghoon; Sohn, Jason W.

2015-02-01

In the present study, to achieve accurate 4D Monte Carlo dose calculation in radiation therapy, we devised a new approach that combines (1) modeling of the patient body using tetrahedral-mesh geometry based on the patient’s 4D CT data, (2) continuous movement/deformation of the tetrahedral patient model by interpolation of deformation vector fields acquired through deformable image registration, and (3) direct transportation of radiation particles during the movement and deformation of the tetrahedral patient model. The results of our feasibility study show that it is certainly possible to construct 4D patient models (= phantoms) with sufficient accuracy using the tetrahedral-mesh geometry and to directly transport radiation particles during continuous movement and deformation of the tetrahedral patient model. This new approach not only produces more accurate dose distribution in the patient but also replaces the current practice of using multiple 3D voxel phantoms and combining multiple dose distributions after Monte Carlo simulations. For routine clinical application of our new approach, the use of fast automatic segmentation algorithms is a must. In order to achieve, simultaneously, both dose accuracy and computation speed, the number of tetrahedrons for the lungs should be optimized. Although the current computation speed of our new 4D Monte Carlo simulation approach is slow (i.e. ~40 times slower than that of the conventional dose accumulation approach), this problem is resolvable by developing, in Geant4, a dedicated navigation class optimized for particle transportation in tetrahedral-mesh geometry.

Mathematical Modeling of Resonant Processes in Confined Geometry of Atomic and Atom-Ion Traps

NASA Astrophysics Data System (ADS)

Melezhik, Vladimir S.

2018-02-01

We discuss computational aspects of the developed mathematical models for resonant processes in confined geometry of atomic and atom-ion traps. The main attention is paid to formulation in the nondirect product discrete-variable representation (npDVR) of the multichannel scattering problem with nonseparable angular part in confining traps as the boundary-value problem. Computational efficiency of this approach is demonstrated in application to atomic and atom-ion confinement-induced resonances we predicted recently.

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.

Application of conformal transformation to elliptic geometry for electric impedance tomography.

PubMed

Yilmaz, Atila; Akdoğan, Kurtuluş E; Saka, Birsen

2008-03-01

Electrical impedance tomography (EIT) is a medical imaging modality that is used to compute the conductivity distribution through measurements on the cross-section of a body part. An elliptic geometry model, which defines a more general frame, ensures more accurate results in reconstruction and assessment of inhomogeneities inside. This study provides a link between the analytical solutions defined in circular and elliptical geometries on the basis of the computation of conformal mapping. The results defined as voltage distributions for the homogeneous case in elliptic and circular geometries have been compared with those obtained by the use of conformal transformation between elliptical and well-known circular geometry. The study also includes the results of the finite element method (FEM) as another approach for more complex geometries for the comparison of performance in other complex scenarios for eccentric inhomogeneities. The study emphasizes that for the elliptic case the analytical solution with conformal transformation is a reliable and useful tool for developing insight into more complex forms including eccentric inhomogeneities.

Modelling Mathematics Teachers' Intention to Use the Dynamic Geometry Environments in Macau: An SEM Approach

ERIC Educational Resources Information Center

Zhou, Mingming; Chan, Kan Kan; Teo, Timothy

2016-01-01

Dynamic geometry environments (DGEs) provide computer-based environments to construct and manipulate geometric figures with great ease. Research has shown that DGEs has positive impact on student motivation, engagement, and achievement in mathematics learning. However, the adoption of DGEs by mathematics teachers varies substantially worldwide.…

Stereo Orthogonal Axonometric Perspective for the Teaching of Descriptive Geometry

ERIC Educational Resources Information Center

Méxas, José Geraldo Franco; Guedes, Karla Bastos; Tavares, Ronaldo da Silva

2015-01-01

Purpose: The purpose of this paper is to present the development of a software for stereo visualization of geometric solids, applied to the teaching/learning of Descriptive Geometry. Design/methodology/approach: The paper presents the traditional method commonly used in computer graphic stereoscopic vision (implemented in C language) and the…

An analytical solution for the squeeze film between a nondeformable sphere and groove

NASA Technical Reports Server (NTRS)

Allen, C. W.; Wilson, M. P.

1972-01-01

An analysis is presented to compute the film thickness, pressure and load relations between a rigid ball and rigid groove in normal approach when lubricated by a fluid with an exponential pressure-viscosity relationship. The geometry of the ball-groove system is reduced to the equivalent system of a paraboloid approaching a flat plate. Exact and approximate solutions are presented for the load and pressure relations. There is found to be a limiting load for a given geometry and lubricant regardless of the rate of approach.

Parallel O(N) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries

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

Zhao, Xujun; Li, Jiyuan; Jiang, Xikai

An efficient parallel Stokes’s solver is developed towards the complete inclusion of hydrodynamic interactions of Brownian particles in any geometry. A Langevin description of the particle dynamics is adopted, where the long-range interactions are included using a Green’s function formalism. We present a scalable parallel computational approach, where the general geometry Stokeslet is calculated following a matrix-free algorithm using the General geometry Ewald-like method. Our approach employs a highly-efficient iterative finite element Stokes’ solver for the accurate treatment of long-range hydrodynamic interactions within arbitrary confined geometries. A combination of mid-point time integration of the Brownian stochastic differential equation, the parallelmore » Stokes’ solver, and a Chebyshev polynomial approximation for the fluctuation-dissipation theorem result in an O(N) parallel algorithm. We also illustrate the new algorithm in the context of the dynamics of confined polymer solutions in equilibrium and non-equilibrium conditions. Our method is extended to treat suspended finite size particles of arbitrary shape in any geometry using an Immersed Boundary approach.« less

Parallel O(N) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries

DOE PAGES

Zhao, Xujun; Li, Jiyuan; Jiang, Xikai; ...

2017-06-29

An efficient parallel Stokes’s solver is developed towards the complete inclusion of hydrodynamic interactions of Brownian particles in any geometry. A Langevin description of the particle dynamics is adopted, where the long-range interactions are included using a Green’s function formalism. We present a scalable parallel computational approach, where the general geometry Stokeslet is calculated following a matrix-free algorithm using the General geometry Ewald-like method. Our approach employs a highly-efficient iterative finite element Stokes’ solver for the accurate treatment of long-range hydrodynamic interactions within arbitrary confined geometries. A combination of mid-point time integration of the Brownian stochastic differential equation, the parallelmore » Stokes’ solver, and a Chebyshev polynomial approximation for the fluctuation-dissipation theorem result in an O(N) parallel algorithm. We also illustrate the new algorithm in the context of the dynamics of confined polymer solutions in equilibrium and non-equilibrium conditions. Our method is extended to treat suspended finite size particles of arbitrary shape in any geometry using an Immersed Boundary approach.« 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.

Improving the Efficiency of Abdominal Aortic Aneurysm Wall Stress Computations

PubMed Central

Zelaya, Jaime E.; Goenezen, Sevan; Dargon, Phong T.; Azarbal, Amir-Farzin; Rugonyi, Sandra

2014-01-01

An abdominal aortic aneurysm is a pathological dilation of the abdominal aorta, which carries a high mortality rate if ruptured. The most commonly used surrogate marker of rupture risk is the maximal transverse diameter of the aneurysm. More recent studies suggest that wall stress from models of patient-specific aneurysm geometries extracted, for instance, from computed tomography images may be a more accurate predictor of rupture risk and an important factor in AAA size progression. However, quantification of wall stress is typically computationally intensive and time-consuming, mainly due to the nonlinear mechanical behavior of the abdominal aortic aneurysm walls. These difficulties have limited the potential of computational models in clinical practice. To facilitate computation of wall stresses, we propose to use a linear approach that ensures equilibrium of wall stresses in the aneurysms. This proposed linear model approach is easy to implement and eliminates the burden of nonlinear computations. To assess the accuracy of our proposed approach to compute wall stresses, results from idealized and patient-specific model simulations were compared to those obtained using conventional approaches and to those of a hypothetical, reference abdominal aortic aneurysm model. For the reference model, wall mechanical properties and the initial unloaded and unstressed configuration were assumed to be known, and the resulting wall stresses were used as reference for comparison. Our proposed linear approach accurately approximates wall stresses for varying model geometries and wall material properties. Our findings suggest that the proposed linear approach could be used as an effective, efficient, easy-to-use clinical tool to estimate patient-specific wall stresses. PMID:25007052

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.

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.

Manifold parametrization of the left ventricle for a statistical modelling of its complete anatomy

NASA Astrophysics Data System (ADS)

Gil, D.; Garcia-Barnes, J.; Hernández-Sabate, A.; Marti, E.

2010-03-01

Distortion of Left Ventricle (LV) external anatomy is related to some dysfunctions, such as hypertrophy. The architecture of myocardial fibers determines LV electromechanical activation patterns as well as mechanics. Thus, their joined modelling would allow the design of specific interventions (such as peacemaker implantation and LV remodelling) and therapies (such as resynchronization). On one hand, accurate modelling of external anatomy requires either a dense sampling or a continuous infinite dimensional approach, which requires non-Euclidean statistics. On the other hand, computation of fiber models requires statistics on Riemannian spaces. Most approaches compute separate statistical models for external anatomy and fibers architecture. In this work we propose a general mathematical framework based on differential geometry concepts for computing a statistical model including, both, external and fiber anatomy. Our framework provides a continuous approach to external anatomy supporting standard statistics. We also provide a straightforward formula for the computation of the Riemannian fiber statistics. We have applied our methodology to the computation of complete anatomical atlas of canine hearts from diffusion tensor studies. The orientation of fibers over the average external geometry agrees with the segmental description of orientations reported in the literature.

Geometric effects in microfluidics on heterogeneous cell stress using an Eulerian-Lagrangian approach.

PubMed

Warren, K M; Mpagazehe, J N; LeDuc, P R; Higgs, C F

2016-02-07

The response of individual cells at the micro-scale in cell mechanics is important in understanding how they are affected by changing environments. To control cell stresses, microfluidics can be implemented since there is tremendous control over the geometry of the devices. Designing microfluidic devices to induce and manipulate stress levels on biological cells can be aided by computational modeling approaches. Such approaches serve as an efficient precursor to fabricating various microfluidic geometries that induce predictable levels of stress on biological cells, based on their mechanical properties. Here, a three-dimensional, multiphase computational fluid dynamics (CFD) modeling approach was implemented for soft biological materials. The computational model incorporates the physics of the particle dynamics, fluid dynamics and solid mechanics, which allows us to study how stresses affect the cells. By using an Eulerian-Lagrangian approach to treat the fluid domain as a continuum in the microfluidics, we are conducting studies of the cells' movement and the stresses applied to the cell. As a result of our studies, we were able to determine that a channel with periodically alternating columns of obstacles was capable of stressing cells at the highest rate, and that microfluidic systems can be engineered to impose heterogenous cell stresses through geometric configuring. We found that when using controlled geometries of the microfluidics channels with staggered obstructions, we could increase the maximum cell stress by nearly 200 times over cells flowing through microfluidic channels with no obstructions. Incorporating computational modeling in the design of microfluidic configurations for controllable cell stressing could help in the design of microfludic devices for stressing cells such as cell homogenizers.

A High-Order Immersed Boundary Method for Acoustic Wave Scattering and Low-Mach Number Flow-Induced Sound in Complex Geometries

PubMed Central

Seo, Jung Hee; Mittal, Rajat

2010-01-01

A new sharp-interface immersed boundary method based approach for the computation of low-Mach number flow-induced sound around complex geometries is described. The underlying approach is based on a hydrodynamic/acoustic splitting technique where the incompressible flow is first computed using a second-order accurate immersed boundary solver. This is followed by the computation of sound using the linearized perturbed compressible equations (LPCE). The primary contribution of the current work is the development of a versatile, high-order accurate immersed boundary method for solving the LPCE in complex domains. This new method applies the boundary condition on the immersed boundary to a high-order by combining the ghost-cell approach with a weighted least-squares error method based on a high-order approximating polynomial. The method is validated for canonical acoustic wave scattering and flow-induced noise problems. Applications of this technique to relatively complex cases of practical interest are also presented. PMID:21318129

GRILLIX: a 3D turbulence code based on the flux-coordinate independent approach

NASA Astrophysics Data System (ADS)

Stegmeir, Andreas; Coster, David; Ross, Alexander; Maj, Omar; Lackner, Karl; Poli, Emanuele

2018-03-01

The GRILLIX code is presented with which plasma turbulence/transport in various geometries can be simulated in 3D. The distinguishing feature of the code is that it is based on the flux-coordinate independent approach (FCI) (Hariri and Ottaviani 2013 Comput. Phys. Commun. 184 2419; Stegmeir et al 2016 Comput. Phys. Commun. 198 139). Cylindrical or Cartesian grids are used on which perpendicular operators are discretised via standard finite difference methods and parallel operators via a field line tracing and interpolation procedure (field line map). This offers a very high flexibility with respect to geometry, especially a separatrix with X-point(s) or a magnetic axis can be treated easily in contrast to approaches which are based on field aligned coordinates and suffer from coordinate singularities. Aiming finally for simulation of edge and scrape-off layer (SOL) turbulence, an isothermal electrostatic drift-reduced Braginskii model (Zeiler et al 1997 Phys. Plasmas 4 2134) has been implemented in GRILLIX. We present the numerical approach, which is based on a toroidally staggered formulation of the FCI, we show verification of the code with the method of manufactured solutions and show a benchmark based on a TORPEX blob experiment, previously performed by several edge/SOL codes (Riva et al 2016 Plasma Phys. Control. Fusion 58 044005). Examples for slab, circular, limiter and diverted geometry are presented. Finally, the results show that the FCI approach in general and GRILLIX in particular are viable approaches in order to tackle simulation of edge/SOL turbulence in diverted geometry.

Computer Vision Research and its Applications to Automated Cartography

DTIC Science & Technology

1985-09-01

D Scene Geometry Thomas M. Strat and Martin A. Fischler Appendix D A New Sense for Depth of Field Alex P. Pentland iv 9.* qb CONTENTS (cont’d...D modeling. A. Baseline Stereo System As a framework for integration and evaluation of our research in modeling * 3-D scene geometry , as well as a...B. New Methods for Stereo Compilation As we previously indicated, the conventional approach to recovering scene geometry from a stereo pair of

A study of modelling simplifications in ground vibration predictions for railway traffic at grade

NASA Astrophysics Data System (ADS)

Germonpré, M.; Degrande, G.; Lombaert, G.

2017-10-01

Accurate computational models are required to predict ground-borne vibration due to railway traffic. Such models generally require a substantial computational effort. Therefore, much research has focused on developing computationally efficient methods, by either exploiting the regularity of the problem geometry in the direction along the track or assuming a simplified track structure. This paper investigates the modelling errors caused by commonly made simplifications of the track geometry. A case study is presented investigating a ballasted track in an excavation. The soil underneath the ballast is stiffened by a lime treatment. First, periodic track models with different cross sections are analyzed, revealing that a prediction of the rail receptance only requires an accurate representation of the soil layering directly underneath the ballast. A much more detailed representation of the cross sectional geometry is required, however, to calculate vibration transfer from track to free field. Second, simplifications in the longitudinal track direction are investigated by comparing 2.5D and periodic track models. This comparison shows that the 2.5D model slightly overestimates the track stiffness, while the transfer functions between track and free field are well predicted. Using a 2.5D model to predict the response during a train passage leads to an overestimation of both train-track interaction forces and free field vibrations. A combined periodic/2.5D approach is therefore proposed in this paper. First, the dynamic axle loads are computed by solving the train-track interaction problem with a periodic model. Next, the vibration transfer to the free field is computed with a 2.5D model. This combined periodic/2.5D approach only introduces small modelling errors compared to an approach in which a periodic model is used in both steps, while significantly reducing the computational cost.

LOCAL ORTHOGONAL CUTTING METHOD FOR COMPUTING MEDIAL CURVES AND ITS BIOMEDICAL APPLICATIONS

PubMed Central

Einstein, Daniel R.; Dyedov, Vladimir

2010-01-01

Medial curves have a wide range of applications in geometric modeling and analysis (such as shape matching) and biomedical engineering (such as morphometry and computer assisted surgery). The computation of medial curves poses significant challenges, both in terms of theoretical analysis and practical efficiency and reliability. In this paper, we propose a definition and analysis of medial curves and also describe an efficient and robust method called local orthogonal cutting (LOC) for computing medial curves. Our approach is based on three key concepts: a local orthogonal decomposition of objects into substructures, a differential geometry concept called the interior center of curvature (ICC), and integrated stability and consistency tests. These concepts lend themselves to robust numerical techniques and result in an algorithm that is efficient and noise resistant. We illustrate the effectiveness and robustness of our approach with some highly complex, large-scale, noisy biomedical geometries derived from medical images, including lung airways and blood vessels. We also present comparisons of our method with some existing methods. PMID:20628546

Turbomachinery computational fluid dynamics: asymptotes and paradigm shifts.

PubMed

Dawes, W N

2007-10-15

This paper reviews the development of computational fluid dynamics (CFD) specifically for turbomachinery simulations and with a particular focus on application to problems with complex geometry. The review is structured by considering this development as a series of paradigm shifts, followed by asymptotes. The original S1-S2 blade-blade-throughflow model is briefly described, followed by the development of two-dimensional then three-dimensional blade-blade analysis. This in turn evolved from inviscid to viscous analysis and then from steady to unsteady flow simulations. This development trajectory led over a surprisingly small number of years to an accepted approach-a 'CFD orthodoxy'. A very important current area of intense interest and activity in turbomachinery simulation is in accounting for real geometry effects, not just in the secondary air and turbine cooling systems but also associated with the primary path. The requirements here are threefold: capturing and representing these geometries in a computer model; making rapid design changes to these complex geometries; and managing the very large associated computational models on PC clusters. Accordingly, the challenges in the application of the current CFD orthodoxy to complex geometries are described in some detail. The main aim of this paper is to argue that the current CFD orthodoxy is on a new asymptote and is not in fact suited for application to complex geometries and that a paradigm shift must be sought. In particular, the new paradigm must be geometry centric and inherently parallel without serial bottlenecks. The main contribution of this paper is to describe such a potential paradigm shift, inspired by the animation industry, based on a fundamental shift in perspective from explicit to implicit geometry and then illustrate this with a number of applications to turbomachinery.

Perceptual geometry of space and form: visual perception of natural scenes and their virtual representation

NASA Astrophysics Data System (ADS)

Assadi, Amir H.

2001-11-01

Perceptual geometry is an emerging field of interdisciplinary research whose objectives focus on study of geometry from the perspective of visual perception, and in turn, apply such geometric findings to the ecological study of vision. Perceptual geometry attempts to answer fundamental questions in perception of form and representation of space through synthesis of cognitive and biological theories of visual perception with geometric theories of the physical world. Perception of form and space are among fundamental problems in vision science. In recent cognitive and computational models of human perception, natural scenes are used systematically as preferred visual stimuli. Among key problems in perception of form and space, we have examined perception of geometry of natural surfaces and curves, e.g. as in the observer's environment. Besides a systematic mathematical foundation for a remarkably general framework, the advantages of the Gestalt theory of natural surfaces include a concrete computational approach to simulate or recreate images whose geometric invariants and quantities might be perceived and estimated by an observer. The latter is at the very foundation of understanding the nature of perception of space and form, and the (computer graphics) problem of rendering scenes to visually invoke virtual presence.

Integrated geometry and grid generation system for complex configurations

NASA Technical Reports Server (NTRS)

Akdag, Vedat; Wulf, Armin

1992-01-01

A grid generation system was developed that enables grid generation for complex configurations. The system called ICEM/CFD is described and its role in computational fluid dynamics (CFD) applications is presented. The capabilities of the system include full computer aided design (CAD), grid generation on the actual CAD geometry definition using robust surface projection algorithms, interfacing easily with known CAD packages through common file formats for geometry transfer, grid quality evaluation of the volume grid, coupling boundary condition set-up for block faces with grid topology generation, multi-block grid generation with or without point continuity and block to block interface requirement, and generating grid files directly compatible with known flow solvers. The interactive and integrated approach to the problem of computational grid generation not only substantially reduces manpower time but also increases the flexibility of later grid modifications and enhancements which is required in an environment where CFD is integrated into a product design cycle.

Distance geometry protocol to generate conformations of natural products to structurally interpret ion mobility-mass spectrometry collision cross sections.

PubMed

Stow, Sarah M; Goodwin, Cody R; Kliman, Michal; Bachmann, Brian O; McLean, John A; Lybrand, Terry P

2014-12-04

Ion mobility-mass spectrometry (IM-MS) allows the separation of ionized molecules based on their charge-to-surface area (IM) and mass-to-charge ratio (MS), respectively. The IM drift time data that is obtained is used to calculate the ion-neutral collision cross section (CCS) of the ionized molecule with the neutral drift gas, which is directly related to the ion conformation and hence molecular size and shape. Studying the conformational landscape of these ionized molecules computationally provides interpretation to delineate the potential structures that these CCS values could represent, or conversely, structural motifs not consistent with the IM data. A challenge in the IM-MS community is the ability to rapidly compute conformations to interpret natural product data, a class of molecules exhibiting a broad range of biological activity. The diversity of biological activity is, in part, related to the unique structural characteristics often observed for natural products. Contemporary approaches to structurally interpret IM-MS data for peptides and proteins typically utilize molecular dynamics (MD) simulations to sample conformational space. However, MD calculations are computationally expensive, they require a force field that accurately describes the molecule of interest, and there is no simple metric that indicates when sufficient conformational sampling has been achieved. Distance geometry is a computationally inexpensive approach that creates conformations based on sampling different pairwise distances between the atoms within the molecule and therefore does not require a force field. Progressively larger distance bounds can be used in distance geometry calculations, providing in principle a strategy to assess when all plausible conformations have been sampled. Our results suggest that distance geometry is a computationally efficient and potentially superior strategy for conformational analysis of natural products to interpret gas-phase CCS data.

Distance Geometry Protocol to Generate Conformations of Natural Products to Structurally Interpret Ion Mobility-Mass Spectrometry Collision Cross Sections

PubMed Central

2015-01-01

Ion mobility-mass spectrometry (IM-MS) allows the separation of ionized molecules based on their charge-to-surface area (IM) and mass-to-charge ratio (MS), respectively. The IM drift time data that is obtained is used to calculate the ion-neutral collision cross section (CCS) of the ionized molecule with the neutral drift gas, which is directly related to the ion conformation and hence molecular size and shape. Studying the conformational landscape of these ionized molecules computationally provides interpretation to delineate the potential structures that these CCS values could represent, or conversely, structural motifs not consistent with the IM data. A challenge in the IM-MS community is the ability to rapidly compute conformations to interpret natural product data, a class of molecules exhibiting a broad range of biological activity. The diversity of biological activity is, in part, related to the unique structural characteristics often observed for natural products. Contemporary approaches to structurally interpret IM-MS data for peptides and proteins typically utilize molecular dynamics (MD) simulations to sample conformational space. However, MD calculations are computationally expensive, they require a force field that accurately describes the molecule of interest, and there is no simple metric that indicates when sufficient conformational sampling has been achieved. Distance geometry is a computationally inexpensive approach that creates conformations based on sampling different pairwise distances between the atoms within the molecule and therefore does not require a force field. Progressively larger distance bounds can be used in distance geometry calculations, providing in principle a strategy to assess when all plausible conformations have been sampled. Our results suggest that distance geometry is a computationally efficient and potentially superior strategy for conformational analysis of natural products to interpret gas-phase CCS data. PMID:25360896

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.

Finite element techniques applied to cracks interacting with selected singularities

NASA Technical Reports Server (NTRS)

Conway, J. C.

1975-01-01

The finite-element method for computing the extensional stress-intensity factor for cracks approaching selected singularities of varied geometry is described. Stress-intensity factors are generated using both displacement and J-integral techniques, and numerical results are compared to those obtained experimentally in a photoelastic investigation. The selected singularities considered are a colinear crack, a circular penetration, and a notched circular penetration. Results indicate that singularities greatly influence the crack-tip stress-intensity factor as the crack approaches the singularity. In addition, the degree of influence can be regulated by varying the overall geometry of the singularity. Local changes in singularity geometry have little effect on the stress-intensity factor for the cases investigated.

A network-analysis-based comparative study of the throughput behavior of polymer melts in barrier screw geometries

NASA Astrophysics Data System (ADS)

Aigner, M.; Köpplmayr, T.; Kneidinger, C.; Miethlinger, J.

2014-05-01

Barrier screws are widely used in the plastics industry. Due to the extreme diversity of their geometries, describing the flow behavior is difficult and rarely done in practice. We present a systematic approach based on networks that uses tensor algebra and numerical methods to model and calculate selected barrier screw geometries in terms of pressure, mass flow, and residence time. In addition, we report the results of three-dimensional simulations using the commercially available ANSYS Polyflow software. The major drawbacks of three-dimensional finite-element-method (FEM) simulations are that they require vast computational power and, large quantities of memory, and consume considerable time to create a geometric model created by computer-aided design (CAD) and complete a flow calculation. Consequently, a modified 2.5-dimensional finite volume method, termed network analysis is preferable. The results obtained by network analysis and FEM simulations correlated well. Network analysis provides an efficient alternative to complex FEM software in terms of computing power and memory consumption. Furthermore, typical barrier screw geometries can be parameterized and used for flow calculations without timeconsuming CAD-constructions.

SIMULATION STUDY FOR GASEOUS FLUXES FROM AN AREA SOURCE USING COMPUTED TOMOGRAPHY AND OPTICAL REMOTE SENSING

EPA Science Inventory

The paper presents a new approach to quantifying emissions from fugitive gaseous air pollution sources. Computed tomography (CT) and path-integrated optical remote sensing (PI-ORS) concentration data are combined in a new field beam geometry. Path-integrated concentrations are ...

A modular inverse elastostatics approach to resolve the pressure-induced stress state for in vivo imaging based cardiovascular modeling.

PubMed

Peirlinck, Mathias; De Beule, Matthieu; Segers, Patrick; Rebelo, Nuno

2018-05-28

Patient-specific biomechanical modeling of the cardiovascular system is complicated by the presence of a physiological pressure load given that the imaged tissue is in a pre-stressed and -strained state. Neglect of this prestressed state into solid tissue mechanics models leads to erroneous metrics (e.g. wall deformation, peak stress, wall shear stress) which in their turn are used for device design choices, risk assessment (e.g. procedure, rupture) and surgery planning. It is thus of utmost importance to incorporate this deformed and loaded tissue state into the computational models, which implies solving an inverse problem (calculating an undeformed geometry given the load and the deformed geometry). Methodologies to solve this inverse problem can be categorized into iterative and direct methodologies, both having their inherent advantages and disadvantages. Direct methodologies are typically based on the inverse elastostatics (IE) approach and offer a computationally efficient single shot methodology to compute the in vivo stress state. However, cumbersome and problem-specific derivations of the formulations and non-trivial access to the finite element analysis (FEA) code, especially for commercial products, refrain a broad implementation of these methodologies. For that reason, we developed a novel, modular IE approach and implemented this methodology in a commercial FEA solver with minor user subroutine interventions. The accuracy of this methodology was demonstrated in an arterial tube and porcine biventricular myocardium model. The computational power and efficiency of the methodology was shown by computing the in vivo stress and strain state, and the corresponding unloaded geometry, for two models containing multiple interacting incompressible, anisotropic (fiber-embedded) and hyperelastic material behaviors: a patient-specific abdominal aortic aneurysm and a full 4-chamber heart model. Copyright © 2018 Elsevier Ltd. All rights reserved.

Faster Aerodynamic Simulation With Cart3D

NASA Technical Reports Server (NTRS)

2003-01-01

A NASA-developed aerodynamic simulation tool is ensuring the safety of future space operations while providing designers and engineers with an automated, highly accurate computer simulation suite. Cart3D, co-winner of NASA's 2002 Software of the Year award, is the result of over 10 years of research and software development conducted by Michael Aftosmis and Dr. John Melton of Ames Research Center and Professor Marsha Berger of the Courant Institute at New York University. Cart3D offers a revolutionary approach to computational fluid dynamics (CFD), the computer simulation of how fluids and gases flow around an object of a particular design. By fusing technological advancements in diverse fields such as mineralogy, computer graphics, computational geometry, and fluid dynamics, the software provides a new industrial geometry processing and fluid analysis capability with unsurpassed automation and efficiency.

Frequency-selective near-field radiative heat transfer between photonic crystal slabs: a computational approach for arbitrary geometries and materials.

PubMed

Rodriguez, Alejandro W; Ilic, Ognjen; Bermel, Peter; Celanovic, Ivan; Joannopoulos, John D; Soljačić, Marin; Johnson, Steven G

2011-09-09

We demonstrate the possibility of achieving enhanced frequency-selective near-field radiative heat transfer between patterned (photonic-crystal) slabs at designable frequencies and separations, exploiting a general numerical approach for computing heat transfer in arbitrary geometries and materials based on the finite-difference time-domain method. Our simulations reveal a tradeoff between selectivity and near-field enhancement as the slab-slab separation decreases, with the patterned heat transfer eventually reducing to the unpatterned result multiplied by a fill factor (described by a standard proximity approximation). We also find that heat transfer can be further enhanced at selective frequencies when the slabs are brought into a glide-symmetric configuration, a consequence of the degeneracies associated with the nonsymmorphic symmetry group.

Transonic Navier-Stokes wing solutions using a zonal approach. Part 2: High angle-of-attack simulation

NASA Technical Reports Server (NTRS)

Chaderjian, N. M.

1986-01-01

A computer code is under development whereby the thin-layer Reynolds-averaged Navier-Stokes equations are to be applied to realistic fighter-aircraft configurations. This transonic Navier-Stokes code (TNS) utilizes a zonal approach in order to treat complex geometries and satisfy in-core computer memory constraints. The zonal approach has been applied to isolated wing geometries in order to facilitate code development. Part 1 of this paper addresses the TNS finite-difference algorithm, zonal methodology, and code validation with experimental data. Part 2 of this paper addresses some numerical issues such as code robustness, efficiency, and accuracy at high angles of attack. Special free-stream-preserving metrics proved an effective way to treat H-mesh singularities over a large range of severe flow conditions, including strong leading-edge flow gradients, massive shock-induced separation, and stall. Furthermore, lift and drag coefficients have been computed for a wing up through CLmax. Numerical oil flow patterns and particle trajectories are presented both for subcritical and transonic flow. These flow simulations are rich with complex separated flow physics and demonstrate the efficiency and robustness of the zonal approach.

Adaptive Meshing of Ship Air-Wake Flowfields

DTIC Science & Technology

2014-10-21

performs cut- cell operations at geometry boundaries. A second-order spatial finite-volume scheme has been incorporated with explicit first order...The cells intersected by the geometry are handled using the “cut- cell ” approach, which is basically creating arbitrary polyhedral elements with...appropriate surface boundary conditions. Any cells completely outside the computational domain are tagged external and not solved in the flow solution

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.

Local Orthogonal Cutting Method for Computing Medial Curves and Its Biomedical Applications

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

Jiao, Xiangmin; Einstein, Daniel R.; Dyedov, Volodymyr

2010-03-24

Medial curves have a wide range of applications in geometric modeling and analysis (such as shape matching) and biomedical engineering (such as morphometry and computer assisted surgery). The computation of medial curves poses significant challenges, both in terms of theoretical analysis and practical efficiency and reliability. In this paper, we propose a definition and analysis of medial curves and also describe an efficient and robust method for computing medial curves. Our approach is based on three key concepts: a local orthogonal decomposition of objects into substructures, a differential geometry concept called the interior center of curvature (ICC), and integrated stabilitymore » and consistency tests. These concepts lend themselves to robust numerical techniques including eigenvalue analysis, weighted least squares approximations, and numerical minimization, resulting in an algorithm that is efficient and noise resistant. We illustrate the effectiveness and robustness of our approach with some highly complex, large-scale, noisy biomedical geometries derived from medical images, including lung airways and blood vessels. We also present comparisons of our method with some existing methods.« less

A modern approach to storing of 3D geometry of objects in machine engineering industry

NASA Astrophysics Data System (ADS)

Sokolova, E. A.; Aslanov, G. A.; Sokolov, A. A.

2017-02-01

3D graphics is a kind of computer graphics which has absorbed a lot from the vector and raster computer graphics. It is used in interior design projects, architectural projects, advertising, while creating educational computer programs, movies, visual images of parts and products in engineering, etc. 3D computer graphics allows one to create 3D scenes along with simulation of light conditions and setting up standpoints.

A Parametric Geometry Computational Fluid Dynamics (CFD) Study Utilizing Design of Experiments (DOE)

NASA Technical Reports Server (NTRS)

Rhew, Ray D.; Parker, Peter A.

2007-01-01

Design of Experiments (DOE) techniques were applied to the Launch Abort System (LAS) of the NASA Crew Exploration Vehicle (CEV) parametric geometry Computational Fluid Dynamics (CFD) study to efficiently identify and rank the primary contributors to the integrated drag over the vehicles ascent trajectory. Typical approaches to these types of activities involve developing all possible combinations of geometries changing one variable at a time, analyzing them with CFD, and predicting the main effects on an aerodynamic parameter, which in this application is integrated drag. The original plan for the LAS study team was to generate and analyze more than1000 geometry configurations to study 7 geometric parameters. By utilizing DOE techniques the number of geometries was strategically reduced to 84. In addition, critical information on interaction effects among the geometric factors were identified that would not have been possible with the traditional technique. Therefore, the study was performed in less time and provided more information on the geometric main effects and interactions impacting drag generated by the LAS. This paper discusses the methods utilized to develop the experimental design, execution, and data analysis.

A novel patient-specific model to compute coronary fractional flow reserve.

PubMed

Kwon, Soon-Sung; Chung, Eui-Chul; Park, Jin-Seo; Kim, Gook-Tae; Kim, Jun-Woo; Kim, Keun-Hong; Shin, Eun-Seok; Shim, Eun Bo

2014-09-01

The fractional flow reserve (FFR) is a widely used clinical index to evaluate the functional severity of coronary stenosis. A computer simulation method based on patients' computed tomography (CT) data is a plausible non-invasive approach for computing the FFR. This method can provide a detailed solution for the stenosed coronary hemodynamics by coupling computational fluid dynamics (CFD) with the lumped parameter model (LPM) of the cardiovascular system. In this work, we have implemented a simple computational method to compute the FFR. As this method uses only coronary arteries for the CFD model and includes only the LPM of the coronary vascular system, it provides simpler boundary conditions for the coronary geometry and is computationally more efficient than existing approaches. To test the efficacy of this method, we simulated a three-dimensional straight vessel using CFD coupled with the LPM. The computed results were compared with those of the LPM. To validate this method in terms of clinically realistic geometry, a patient-specific model of stenosed coronary arteries was constructed from CT images, and the computed FFR was compared with clinically measured results. We evaluated the effect of a model aorta on the computed FFR and compared this with a model without the aorta. Computationally, the model without the aorta was more efficient than that with the aorta, reducing the CPU time required for computing a cardiac cycle to 43.4%. Copyright © 2014. Published by Elsevier Ltd.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

PubMed

Granovsky, Alexander A

2015-12-21

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

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

Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

A new numerical approach for compressible viscous flows

NASA Technical Reports Server (NTRS)

Wu, J. C.; Lekoudis, S. G.

1982-01-01

A numerical approach for computing unsteady compressible viscous flows was developed. This approach offers the capability of confining the region of computation to the viscous region of the flow. The viscous region is defined as the region where the vorticity is nonnegligible and the difference in dilatation between the potential flow and the real flow around the same geometry is also nonnegligible. The method was developed and tested. Also, an application of the procedure to the solution of the steady Navier-Stokes equations for incompressible internal flows is presented.

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

Popov, Emilian L.; Pointer, William David

This work assesses the influence of assumptions made when generating a mesh of a wire-wrappedgeometry. The contact region between a wire and its adjacent pin is commonly modeled by eitherembedding the wire to the adjacent pin or trimming the wire so that a gap separates the wire from itsadjacent pin. These models are referred to as close-gap and open-gap approaches herein and are applied totwo geometries. The first geometry consists of a single pin wire-wrapped subchannel. A polyhedral meshand a hexahedral mesh are generated. The second and third geometry are a 7-pin and a 19-pinwire-wrapped bundles meshed with polyhedral elementsmore » only. Pressure drops are obtained with theSTAR-CCM+computational fluid dynamic package. Sensitivity analyses of the mesh density, the meshtype, and the turbulent models are performed. Numerical results show that the best match to theexperimental data and to the Cheng-Todreas correlation is obtained with the combination of a hexahedralmesh, the shear stress transport (SST) turbulent model, and the open-gap approach. In the case of the 7-pingeometry, the best results are obtained with the open-gap approach and the SST turbulent model. The19-pin geometry yields contradictory results to the 7-pin geometry results, and thus will require furtherinvestigations.« less

Flowing Hot or Cold: User-Friendly Computational Models of Terrestrial and Planetary Lava Channels and Lakes

NASA Astrophysics Data System (ADS)

Sakimoto, S. E. H.

2016-12-01

Planetary volcanism has redefined what is considered volcanism. "Magma" now may be considered to be anything from the molten rock familiar at terrestrial volcanoes to cryovolcanic ammonia-water mixes erupted on an outer solar system moon. However, even with unfamiliar compositions and source mechanisms, we find familiar landforms such as volcanic channels, lakes, flows, and domes and thus a multitude of possibilities for modeling. As on Earth, these landforms lend themselves to analysis for estimating storage, eruption and/or flow rates. This has potential pitfalls, as extension of the simplified analytic models we often use for terrestrial features into unfamiliar parameter space might yield misleading results. Our most commonly used tools for estimating flow and cooling have tended to lag significantly behind state-of-the-art; the easiest methods to use are neither realistic or accurate, but the more realistic and accurate computational methods are not simple to use. Since the latter computational tools tend to be both expensive and require a significant learning curve, there is a need for a user-friendly approach that still takes advantage of their accuracy. One method is use of the computational package for generation of a server-based tool that allows less computationally inclined users to get accurate results over their range of input parameters for a given problem geometry. A second method is to use the computational package for the generation of a polynomial empirical solution for each class of flow geometry that can be fairly easily solved by anyone with a spreadsheet. In this study, we demonstrate both approaches for several channel flow and lava lake geometries with terrestrial and extraterrestrial examples and compare their results. Specifically, we model cooling rectangular channel flow with a yield strength material, with applications to Mauna Loa, Kilauea, Venus, and Mars. This approach also shows promise with model applications to lava lakes, magma flow through cracks, and volcanic dome formation.

Interactions between pool geometry and hydraulics

USGS Publications Warehouse

Thompson, Douglas M.; Nelson, Jonathan M.; Wohl, Ellen E.

1998-01-01

An experimental and computational research approach was used to determine interactions between pool geometry and hydraulics. A 20-m-long, 1.8-m-wide flume was used to investigate the effect of four different geometric aspects of pool shape on flow velocity. Plywood sections were used to systematically alter constriction width, pool depth, pool length, and pool exit-slope gradient, each at two separate levels. Using the resulting 16 unique geometries with measured pool velocities in four-way factorial analyses produced an empirical assessment of the role of the four geometric aspects on the pool flow patterns and hence the stability of the pool. To complement the conclusions of these analyses, a two-dimensional computational flow model was used to investigate the relationships between pool geometry and flow patterns over a wider range of conditions. Both experimental and computational results show that constriction and depth effects dominate in the jet section of the pool and that pool length exhibits an increasing effect within the recirculating-eddy system. The pool exit slope appears to force flow reattachment. Pool length controls recirculating-eddy length and vena contracta strength. In turn, the vena contracta and recirculating eddy control velocities throughout the pool.

HOPIS: hybrid omnidirectional and perspective imaging system for mobile robots.

PubMed

Lin, Huei-Yung; Wang, Min-Liang

2014-09-04

In this paper, we present a framework for the hybrid omnidirectional and perspective robot vision system. Based on the hybrid imaging geometry, a generalized stereo approach is developed via the construction of virtual cameras. It is then used to rectify the hybrid image pair using the perspective projection model. The proposed method not only simplifies the computation of epipolar geometry for the hybrid imaging system, but also facilitates the stereo matching between the heterogeneous image formation. Experimental results for both the synthetic data and real scene images have demonstrated the feasibility of our approach.

HOPIS: Hybrid Omnidirectional and Perspective Imaging System for Mobile Robots

PubMed Central

Lin, Huei-Yung.; Wang, Min-Liang.

2014-01-01

In this paper, we present a framework for the hybrid omnidirectional and perspective robot vision system. Based on the hybrid imaging geometry, a generalized stereo approach is developed via the construction of virtual cameras. It is then used to rectify the hybrid image pair using the perspective projection model. The proposed method not only simplifies the computation of epipolar geometry for the hybrid imaging system, but also facilitates the stereo matching between the heterogeneous image formation. Experimental results for both the synthetic data and real scene images have demonstrated the feasibility of our approach. PMID:25192317

An isogeometric boundary element method for electromagnetic scattering with compatible B-spline discretizations

NASA Astrophysics Data System (ADS)

Simpson, R. N.; Liu, Z.; Vázquez, R.; Evans, J. A.

2018-06-01

We outline the construction of compatible B-splines on 3D surfaces that satisfy the continuity requirements for electromagnetic scattering analysis with the boundary element method (method of moments). Our approach makes use of Non-Uniform Rational B-splines to represent model geometry and compatible B-splines to approximate the surface current, and adopts the isogeometric concept in which the basis for analysis is taken directly from CAD (geometry) data. The approach allows for high-order approximations and crucially provides a direct link with CAD data structures that allows for efficient design workflows. After outlining the construction of div- and curl-conforming B-splines defined over 3D surfaces we describe their use with the electric and magnetic field integral equations using a Galerkin formulation. We use Bézier extraction to accelerate the computation of NURBS and B-spline terms and employ H-matrices to provide accelerated computations and memory reduction for the dense matrices that result from the boundary integral discretization. The method is verified using the well known Mie scattering problem posed over a perfectly electrically conducting sphere and the classic NASA almond problem. Finally, we demonstrate the ability of the approach to handle models with complex geometry directly from CAD without mesh generation.

Virtual reality based adaptive dose assessment method for arbitrary geometries in nuclear facility decommissioning.

PubMed

Liu, Yong-Kuo; Chao, Nan; Xia, Hong; Peng, Min-Jun; Ayodeji, Abiodun

2018-05-17

This paper presents an improved and efficient virtual reality-based adaptive dose assessment method (VRBAM) applicable to the cutting and dismantling tasks in nuclear facility decommissioning. The method combines the modeling strength of virtual reality with the flexibility of adaptive technology. The initial geometry is designed with the three-dimensional computer-aided design tools, and a hybrid model composed of cuboids and a point-cloud is generated automatically according to the virtual model of the object. In order to improve the efficiency of dose calculation while retaining accuracy, the hybrid model is converted to a weighted point-cloud model, and the point kernels are generated by adaptively simplifying the weighted point-cloud model according to the detector position, an approach that is suitable for arbitrary geometries. The dose rates are calculated with the Point-Kernel method. To account for radiation scattering effects, buildup factors are calculated with the Geometric-Progression formula in the fitting function. The geometric modeling capability of VRBAM was verified by simulating basic geometries, which included a convex surface, a concave surface, a flat surface and their combination. The simulation results show that the VRBAM is more flexible and superior to other approaches in modeling complex geometries. In this paper, the computation time and dose rate results obtained from the proposed method were also compared with those obtained using the MCNP code and an earlier virtual reality-based method (VRBM) developed by the same authors. © 2018 IOP Publishing Ltd.

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

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

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

2015-07-01

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

Tensorial Minkowski functionals of triply periodic minimal surfaces

PubMed Central

Mickel, Walter; Schröder-Turk, Gerd E.; Mecke, Klaus

2012-01-01

A fundamental understanding of the formation and properties of a complex spatial structure relies on robust quantitative tools to characterize morphology. A systematic approach to the characterization of average properties of anisotropic complex interfacial geometries is provided by integral geometry which furnishes a family of morphological descriptors known as tensorial Minkowski functionals. These functionals are curvature-weighted integrals of tensor products of position vectors and surface normal vectors over the interfacial surface. We here demonstrate their use by application to non-cubic triply periodic minimal surface model geometries, whose Weierstrass parametrizations allow for accurate numerical computation of the Minkowski tensors. PMID:24098847

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.

Mathematical support for automated geometry analysis of lathe machining of oblique peakless round-nose tools

NASA Astrophysics Data System (ADS)

Filippov, A. V.; Tarasov, S. Yu; Podgornyh, O. A.; Shamarin, N. N.; Filippova, E. O.

2017-01-01

Automatization of engineering processes requires developing relevant mathematical support and a computer software. Analysis of metal cutting kinematics and tool geometry is a necessary key task at the preproduction stage. This paper is focused on developing a procedure for determining the geometry of oblique peakless round-nose tool lathe machining with the use of vector/matrix transformations. Such an approach allows integration into modern mathematical software packages in distinction to the traditional analytic description. Such an advantage is very promising for developing automated control of the preproduction process. A kinematic criterion for the applicable tool geometry has been developed from the results of this study. The effect of tool blade inclination and curvature on the geometry-dependent process parameters was evaluated.

Large-scale Parallel Unstructured Mesh Computations for 3D High-lift Analysis

NASA Technical Reports Server (NTRS)

Mavriplis, Dimitri J.; Pirzadeh, S.

1999-01-01

A complete "geometry to drag-polar" analysis capability for the three-dimensional high-lift configurations is described. The approach is based on the use of unstructured meshes in order to enable rapid turnaround for complicated geometries that arise in high-lift configurations. Special attention is devoted to creating a capability for enabling analyses on highly resolved grids. Unstructured meshes of several million vertices are initially generated on a work-station, and subsequently refined on a supercomputer. The flow is solved on these refined meshes on large parallel computers using an unstructured agglomeration multigrid algorithm. Good prediction of lift and drag throughout the range of incidences is demonstrated on a transport take-off configuration using up to 24.7 million grid points. The feasibility of using this approach in a production environment on existing parallel machines is demonstrated, as well as the scalability of the solver on machines using up to 1450 processors.

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.

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.

IETI – Isogeometric Tearing and Interconnecting

PubMed Central

Kleiss, Stefan K.; Pechstein, Clemens; Jüttler, Bert; Tomar, Satyendra

2012-01-01

Finite Element Tearing and Interconnecting (FETI) methods are a powerful approach to designing solvers for large-scale problems in computational mechanics. The numerical simulation problem is subdivided into a number of independent sub-problems, which are then coupled in appropriate ways. NURBS- (Non-Uniform Rational B-spline) based isogeometric analysis (IGA) applied to complex geometries requires to represent the computational domain as a collection of several NURBS geometries. Since there is a natural decomposition of the computational domain into several subdomains, NURBS-based IGA is particularly well suited for using FETI methods. This paper proposes the new IsogEometric Tearing and Interconnecting (IETI) method, which combines the advanced solver design of FETI with the exact geometry representation of IGA. We describe the IETI framework for two classes of simple model problems (Poisson and linearized elasticity) and discuss the coupling of the subdomains along interfaces (both for matching interfaces and for interfaces with T-joints, i.e. hanging nodes). Special attention is paid to the construction of a suitable preconditioner for the iterative linear solver used for the interface problem. We report several computational experiments to demonstrate the performance of the proposed IETI method. PMID:24511167

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

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

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

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

Solving Partial Differential Equations on Overlapping Grids

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

Henshaw, W D

2008-09-22

We discuss the solution of partial differential equations (PDEs) on overlapping grids. This is a powerful technique for efficiently solving problems in complex, possibly moving, geometry. An overlapping grid consists of a set of structured grids that overlap and cover the computational domain. By allowing the grids to overlap, grids for complex geometries can be more easily constructed. The overlapping grid approach can also be used to remove coordinate singularities by, for example, covering a sphere with two or more patches. We describe the application of the overlapping grid approach to a variety of different problems. These include the solutionmore » of incompressible fluid flows with moving and deforming geometry, the solution of high-speed compressible reactive flow with rigid bodies using adaptive mesh refinement (AMR), and the solution of the time-domain Maxwell's equations of electromagnetism.« less

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

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.

2004-01-01

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

Efficient modeling of vector hysteresis using a novel Hopfield neural network implementation of Stoner–Wohlfarth-like operators

PubMed Central

Adly, Amr A.; Abd-El-Hafiz, Salwa K.

2012-01-01

Incorporation of hysteresis models in electromagnetic analysis approaches is indispensable to accurate field computation in complex magnetic media. Throughout those computations, vector nature and computational efficiency of such models become especially crucial when sophisticated geometries requiring massive sub-region discretization are involved. Recently, an efficient vector Preisach-type hysteresis model constructed from only two scalar models having orthogonally coupled elementary operators has been proposed. This paper presents a novel Hopfield neural network approach for the implementation of Stoner–Wohlfarth-like operators that could lead to a significant enhancement in the computational efficiency of the aforementioned model. Advantages of this approach stem from the non-rectangular nature of these operators that substantially minimizes the number of operators needed to achieve an accurate vector hysteresis model. Details of the proposed approach, its identification and experimental testing are presented in the paper. PMID:25685446

A mesh partitioning algorithm for preserving spatial locality in arbitrary geometries

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

Nivarti, Girish V., E-mail: g.nivarti@alumni.ubc.ca; Salehi, M. Mahdi; Bushe, W. Kendal

2015-01-15

Highlights: •An algorithm for partitioning computational meshes is proposed. •The Morton order space-filling curve is modified to achieve improved locality. •A spatial locality metric is defined to compare results with existing approaches. •Results indicate improved performance of the algorithm in complex geometries. -- Abstract: A space-filling curve (SFC) is a proximity preserving linear mapping of any multi-dimensional space and is widely used as a clustering tool. Equi-sized partitioning of an SFC ignores the loss in clustering quality that occurs due to inaccuracies in the mapping. Often, this results in poor locality within partitions, especially for the conceptually simple, Morton ordermore » curves. We present a heuristic that improves partition locality in arbitrary geometries by slicing a Morton order curve at points where spatial locality is sacrificed. In addition, we develop algorithms that evenly distribute points to the extent possible while maintaining spatial locality. A metric is defined to estimate relative inter-partition contact as an indicator of communication in parallel computing architectures. Domain partitioning tests have been conducted on geometries relevant to turbulent reactive flow simulations. The results obtained highlight the performance of our method as an unsupervised and computationally inexpensive domain partitioning tool.« less

CAPRI: Using a Geometric Foundation for Computational Analysis and Design

NASA Technical Reports Server (NTRS)

Haimes, Robert

2002-01-01

CAPRI (Computational Analysis Programming Interface) is a software development tool intended to make computerized design, simulation and analysis faster and more efficient. The computational steps traditionally taken for most engineering analysis (Computational Fluid Dynamics (CFD), structural analysis, etc.) are: Surface Generation, usually by employing a Computer Aided Design (CAD) system; Grid Generation, preparing the volume for the simulation; Flow Solver, producing the results at the specified operational point; Post-processing Visualization, interactively attempting to understand the results. It should be noted that the structures problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go IGES files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D) data formats and the upcoming CGNS). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Instead of the serial approach to analysis, CAPRI takes a geometry centric approach. CAPRI is a software building tool-kit that refers to two ideas: (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. The connection to the geometry is made through an Application Programming Interface (API) and not a file system.

Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

DOE PAGES

McCann, Billy W.; Silva, Nuwan De; Windus, Theresa L.; ...

2016-02-17

Computer-aided molecular design and high-throughput screening of viable host architectures can significantly reduce the efforts in the design of novel ligands for efficient extraction of rare earth elements. This paper presents a computational approach to the deliberate design of bis-phosphine oxide host architectures that are structurally organized for complexation of trivalent lanthanides. Molecule building software, HostDesigner, was interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential R 2(O)P-link-P(O)R 2 ligand geometries. The molecular mechanics ranking of ligand structures is consistent with both the solution-phase free energies of complexation obtained with density functional theorymore » and the performance of known bis-phosphine oxide extractants. For the case where link is -CH 2-, evaluation of the ligand geometry provides the first characterization of a steric origin for the ‘anomalous aryl strengthening’ effect. The design approach has identified a number of novel bis-phosphine oxide ligands that are better organized for lanthanide complexation than previously studied examples.« less

An installed nacelle design code using a multiblock Euler solver. Volume 1: Theory document

NASA Technical Reports Server (NTRS)

Chen, H. C.

1992-01-01

An efficient multiblock Euler design code was developed for designing a nacelle installed on geometrically complex airplane configurations. This approach employed a design driver based on a direct iterative surface curvature method developed at LaRC. A general multiblock Euler flow solver was used for computing flow around complex geometries. The flow solver used a finite-volume formulation with explicit time-stepping to solve the Euler Equations. It used a multiblock version of the multigrid method to accelerate the convergence of the calculations. The design driver successively updated the surface geometry to reduce the difference between the computed and target pressure distributions. In the flow solver, the change in surface geometry was simulated by applying surface transpiration boundary conditions to avoid repeated grid generation during design iterations. Smoothness of the designed surface was ensured by alternate application of streamwise and circumferential smoothings. The capability and efficiency of the code was demonstrated through the design of both an isolated nacelle and an installed nacelle at various flow conditions. Information on the execution of the computer program is provided in volume 2.

Computing 3-D steady supersonic flow via a new Lagrangian approach

NASA Technical Reports Server (NTRS)

Loh, C. Y.; Liou, M.-S.

1993-01-01

The new Lagrangian method introduced by Loh and Hui (1990) is extended for 3-D steady supersonic flow computation. Details of the conservation form, the implementation of the local Riemann solver, and the Godunov and the high resolution TVD schemes are presented. The new approach is robust yet accurate, capable of handling complicated geometry and reactions between discontinuous waves. It keeps all the advantages claimed in the 2-D method of Loh and Hui, e.g., crisp resolution for a slip surface (contact discontinuity) and automatic grid generation along the stream.

Understanding and Mitigating Vortex-Dominated, Tip-Leakage and End-Wall Losses in a Transonic Splittered Rotor Stage

DTIC Science & Technology

2015-04-23

blade geometry parameters the TPL design 9   tool was initiated by running the MATLAB script (*.m) Main_SpeedLine_Auto. Main_SpeedLine_Auto...SolidWorks for solid model generation of the blade shapes. Computational Analysis With solid models generated of the gas -path air wedge, automated...287 mm (11.3 in) Constrained by existing TCR geometry Number of Passages 12 None A blade tip-down design approach was used. The outputs of the

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

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis,Michael J.

2006-01-01

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

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

An interactive user-friendly approach to surface-fitting three-dimensional geometries

NASA Technical Reports Server (NTRS)

Cheatwood, F. Mcneil; Dejarnette, Fred R.

1988-01-01

A surface-fitting technique has been developed which addresses two problems with existing geometry packages: computer storage requirements and the time required of the user for the initial setup of the geometry model. Coordinates of cross sections are fit using segments of general conic sections. The next step is to blend the cross-sectional curve-fits in the longitudinal direction using general conics to fit specific meridional half-planes. Provisions are made to allow the fitting of fuselages and wings so that entire wing-body combinations may be modeled. This report includes the development of the technique along with a User's Guide for the various menus within the program. Results for the modeling of the Space Shuttle and a proposed Aeroassist Flight Experiment geometry are presented.

SOI layout decomposition for double patterning lithography on high-performance computer platforms

NASA Astrophysics Data System (ADS)

Verstov, Vladimir; Zinchenko, Lyudmila; Makarchuk, Vladimir

2014-12-01

In the paper silicon on insulator layout decomposition algorithms for the double patterning lithography on high performance computing platforms are discussed. Our approach is based on the use of a contradiction graph and a modified concurrent breadth-first search algorithm. We evaluate our technique on 45 nm Nangate Open Cell Library including non-Manhattan geometry. Experimental results show that our soft computing algorithms decompose layout successfully and a minimal distance between polygons in layout is increased.

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

PubMed

Haber, Aleksandar; Verhaegen, Michel

2016-11-15

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

Comprehensive mutagenesis of HIV-1 protease: a computational geometry approach.

PubMed

Masso, Majid; Vaisman, Iosif I

2003-05-30

A computational geometry technique based on Delaunay tessellation of protein structure, represented by C(alpha) atoms, is used to study effects of single residue mutations on sequence-structure compatibility in HIV-1 protease. Profiles of residue scores derived from the four-body statistical potential are constructed for all 1881 mutants of the HIV-1 protease monomer and compared with the profile of the wild-type protein. The profiles for an isolated monomer of HIV-1 protease and the identical monomer in a dimeric state with an inhibitor are analyzed to elucidate changes to structural stability. Protease residues shown to undergo the greatest impact are those forming the dimer interface and flap region, as well as those known to be involved in inhibitor binding.

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.

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.

Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation: Second Year Progress Report

NASA Technical Reports Server (NTRS)

Afjeh, Abdollah A.; Reed, John A.

2003-01-01

Mesh generation has long been recognized as a bottleneck in the CFD process. While much research on automating the volume mesh generation process have been relatively successful,these methods rely on appropriate initial surface triangulation to work properly. Surface discretization has been one of the least automated steps in computational simulation due to its dependence on implicitly defined CAD surfaces and curves. Differences in CAD peometry engines manifest themselves in discrepancies in their interpretation of the same entities. This lack of "good" geometry causes significant problems for mesh generators, requiring users to "repair" the CAD geometry before mesh generation. The problem is exacerbated when CAD geometry is translated to other forms (e.g., IGES )which do not include important topological and construction information in addition to entity geometry. One technique to avoid these problems is to access the CAD geometry directly from the mesh generating software, rather than through files. By accessing the geometry model (not a discretized version) in its native environment, t h s a proach avoids translation to a format which can deplete the model of topological information. Our approach to enable models developed in the Denali software environment to directly access CAD geometry and functions is through an Application Programming Interface (API) known as CAPRI. CAPRI provides a layer of indirection through which CAD-specific data may be accessed by an application program using CAD-system neutral C and FORTRAN language function calls. CAPRI supports a general set of CAD operations such as truth testing, geometry construction and entity queries.

Accurate Solution of Multi-Region Continuum Biomolecule Electrostatic Problems Using the Linearized Poisson-Boltzmann Equation with Curved Boundary Elements

PubMed Central

Altman, Michael D.; Bardhan, Jaydeep P.; White, Jacob K.; Tidor, Bruce

2009-01-01

We present a boundary-element method (BEM) implementation for accurately solving problems in biomolecular electrostatics using the linearized Poisson–Boltzmann equation. Motivating this implementation is the desire to create a solver capable of precisely describing the geometries and topologies prevalent in continuum models of biological molecules. This implementation is enabled by the synthesis of four technologies developed or implemented specifically for this work. First, molecular and accessible surfaces used to describe dielectric and ion-exclusion boundaries were discretized with curved boundary elements that faithfully reproduce molecular geometries. Second, we avoided explicitly forming the dense BEM matrices and instead solved the linear systems with a preconditioned iterative method (GMRES), using a matrix compression algorithm (FFTSVD) to accelerate matrix-vector multiplication. Third, robust numerical integration methods were employed to accurately evaluate singular and near-singular integrals over the curved boundary elements. Finally, we present a general boundary-integral approach capable of modeling an arbitrary number of embedded homogeneous dielectric regions with differing dielectric constants, possible salt treatment, and point charges. A comparison of the presented BEM implementation and standard finite-difference techniques demonstrates that for certain classes of electrostatic calculations, such as determining absolute electrostatic solvation and rigid-binding free energies, the improved convergence properties of the BEM approach can have a significant impact on computed energetics. We also demonstrate that the improved accuracy offered by the curved-element BEM is important when more sophisticated techniques, such as non-rigid-binding models, are used to compute the relative electrostatic effects of molecular modifications. In addition, we show that electrostatic calculations requiring multiple solves using the same molecular geometry, such as charge optimization or component analysis, can be computed to high accuracy using the presented BEM approach, in compute times comparable to traditional finite-difference methods. PMID:18567005

Design Aspects of the Rayleigh Convection Code

NASA Astrophysics Data System (ADS)

Featherstone, N. A.

2017-12-01

Understanding the long-term generation of planetary or stellar magnetic field requires complementary knowledge of the large-scale fluid dynamics pervading large fractions of the object's interior. Such large-scale motions are sensitive to the system's geometry which, in planets and stars, is spherical to a good approximation. As a result, computational models designed to study such systems often solve the MHD equations in spherical geometry, frequently employing a spectral approach involving spherical harmonics. We present computational and user-interface design aspects of one such modeling tool, the Rayleigh convection code, which is suitable for deployment on desktop and petascale-hpc architectures alike. In this poster, we will present an overview of this code's parallel design and its built-in diagnostics-output package. Rayleigh has been developed with NSF support through the Computational Infrastructure for Geodynamics and is expected to be released as open-source software in winter 2017/2018.

The 3-D numerical study of airflow in the compressor/combustor prediffuser and dump diffuser of an industrial gas turbine

NASA Technical Reports Server (NTRS)

Agrawal, Ajay K.; Yang, Tah-Teh

1993-01-01

This paper describes the 3D computations of a flow field in the compressor/combustor diffusers of an industrial gas turbine. The geometry considered includes components such as the combustor support strut, the transition piece and the impingement sleeve with discrete cooling air holes on its surface. Because the geometry was complex and 3D, the airflow path was divided into two computational domains sharing an interface region. The body-fitted grid was generated independently in each of the two domains. The governing equations for incompressible Navier-Stokes equations were solved using the finite volume approach. The results show that the flow in the prediffuser is strongly coupled with the flow in the dump diffuser and vice versa. The computations also revealed that the flow in the dump diffuser is highly nonuniform.

Computation of peak discharge at culverts

USGS Publications Warehouse

Carter, Rolland William

1957-01-01

Methods for computing peak flood flow through culverts on the basis of a field survey of highwater marks and culvert geometry are presented. These methods are derived from investigations of culvert flow as reported in the literature and on extensive laboratory studies of culvert flow. For convenience in computation, culvert flow has been classified into six types, according to the location of the control section and the relative heights of the head-water and tail-water levels. The type of flow which occurred at any site can be determined from the field data and the criteria given in this report. A discharge equation has been developed for each flow type by combining the energy and continuity equations for the distance between an approach section upstream from the culvert and a terminal section within the culvert barrel. The discharge coefficient applicable to each flow type is listed for the more common entrance geometries. Procedures for computing peak discharge through culverts are outlined in detail for each of the six flow types.

Application of Computer Axial Tomography (CAT) to measuring crop canopy geometry. [corn and soybeans

NASA Technical Reports Server (NTRS)

Bauer, M. E.; Vanderbilt, V. C. (Principal Investigator); Kilgore, R. W.

1981-01-01

The feasibility of using the principles of computer axial topography (CAT) to quantify the structure of crop canopies was investigated because six variables are needed to describe the position-orientation with time of a small piece of canopy foliage. Several cross sections were cut through the foliage of healthy, green corn and soybean canopies in the dent and full pod development stages, respectively. A photograph of each cross section representing the intersection of a plane with the foliage was enlarged and the air-foliage boundaries delineated by the plane were digitized. A computer program was written and used to reconstruct the cross section of the canopy. The approach used in applying optical computer axial tomography to measuring crop canopy geometry shows promise of being able to provide needed geometric information for input data to canopy reflectance models. The difficulty of using the CAT scanner to measure large canopies of crops like corn is discussed and a solution is proposed involving the measurement of plants one at a time.

A computer program for condensing heat exchanger performance in the presence of noncondensable gases

NASA Technical Reports Server (NTRS)

Yendler, Boris

1994-01-01

A computer model has been developed which evaluates the performance of a heat exchanger. This model is general enough to be used to evaluate many heat exchanger geometries and a number of different operating conditions. The film approach is used to describe condensation in the presence of noncondensables. The model is also easily expanded to include other effects like fog formation or suction.

Transport Equation Based Wall Distance Computations Aimed at Flows With Time-Dependent Geometry

NASA Technical Reports Server (NTRS)

Tucker, Paul G.; Rumsey, Christopher L.; Bartels, Robert E.; Biedron, Robert T.

2003-01-01

Eikonal, Hamilton-Jacobi and Poisson equations can be used for economical nearest wall distance computation and modification. Economical computations may be especially useful for aeroelastic and adaptive grid problems for which the grid deforms, and the nearest wall distance needs to be repeatedly computed. Modifications are directed at remedying turbulence model defects. For complex grid structures, implementation of the Eikonal and Hamilton-Jacobi approaches is not straightforward. This prohibits their use in industrial CFD solvers. However, both the Eikonal and Hamilton-Jacobi equations can be written in advection and advection-diffusion forms, respectively. These, like the Poisson s Laplacian, are commonly occurring industrial CFD solver elements. Use of the NASA CFL3D code to solve the Eikonal and Hamilton-Jacobi equations in advective-based forms is explored. The advection-based distance equations are found to have robust convergence. Geometries studied include single and two element airfoils, wing body and double delta configurations along with a complex electronics system. It is shown that for Eikonal accuracy, upwind metric differences are required. The Poisson approach is found effective and, since it does not require offset metric evaluations, easiest to implement. The sensitivity of flow solutions to wall distance assumptions is explored. Generally, results are not greatly affected by wall distance traits.

Transport Equation Based Wall Distance Computations Aimed at Flows With Time-Dependent Geometry

NASA Technical Reports Server (NTRS)

Tucker, Paul G.; Rumsey, Christopher L.; Bartels, Robert E.; Biedron, Robert T.

2003-01-01

Eikonal, Hamilton-Jacobi and Poisson equations can be used for economical nearest wall distance computation and modification. Economical computations may be especially useful for aeroelastic and adaptive grid problems for which the grid deforms, and the nearest wall distance needs to be repeatedly computed. Modifications are directed at remedying turbulence model defects. For complex grid structures, implementation of the Eikonal and Hamilton-Jacobi approaches is not straightforward. This prohibits their use in industrial CFD solvers. However, both the Eikonal and Hamilton-Jacobi equations can be written in advection and advection-diffusion forms, respectively. These, like the Poisson's Laplacian, are commonly occurring industrial CFD solver elements. Use of the NASA CFL3D code to solve the Eikonal and Hamilton-Jacobi equations in advective-based forms is explored. The advection-based distance equations are found to have robust convergence. Geometries studied include single and two element airfoils, wing body and double delta configurations along with a complex electronics system. It is shown that for Eikonal accuracy, upwind metric differences are required. The Poisson approach is found effective and, since it does not require offset metric evaluations, easiest to implement. The sensitivity of flow solutions to wall distance assumptions is explored. Generally, results are not greatly affected by wall distance traits.

Postprocessing of Voxel-Based Topologies for Additive Manufacturing Using the Computational Geometry Algorithms Library (CGAL)

DTIC Science & Technology

2015-06-01

10-2014 to 00-11-2014 4. TITLE AND SUBTITLE Postprocessing of Voxel-Based Topologies for Additive Manufacturing Using the Computational Geometry...ABSTRACT Postprocessing of 3-dimensional (3-D) topologies that are defined as a set of voxels using the Computational Geometry Algorithms Library (CGAL... computational geometry algorithms, several of which are suited to the task. The work flow described in this report involves first defining a set of

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

McCann, Billy W.; Silva, Nuwan De; Windus, Theresa L.

Computer-aided molecular design and high-throughput screening of viable host architectures can significantly reduce the efforts in the design of novel ligands for efficient extraction of rare earth elements. This paper presents a computational approach to the deliberate design of bis-phosphine oxide host architectures that are structurally organized for complexation of trivalent lanthanides. Molecule building software, HostDesigner, was interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential R 2(O)P-link-P(O)R 2 ligand geometries. The molecular mechanics ranking of ligand structures is consistent with both the solution-phase free energies of complexation obtained with density functional theorymore » and the performance of known bis-phosphine oxide extractants. For the case where link is -CH 2-, evaluation of the ligand geometry provides the first characterization of a steric origin for the ‘anomalous aryl strengthening’ effect. The design approach has identified a number of novel bis-phosphine oxide ligands that are better organized for lanthanide complexation than previously studied examples.« less

Using CAD/CAM to improve productivity - The IPAD approach

NASA Technical Reports Server (NTRS)

Fulton, R. E.

1981-01-01

Progress in designing and implementing CAD/CAM systems as a result of the NASA Integrated Programs for Aerospace-Vehicle Design is discussed. Essential software packages have been identified as executive, data management, general user, and geometry and graphics software. Data communication, as a means to integrate data over a network of computers of different vendors, provides data management with the capability of meeting design and manufacturing requirements of the vendors. Geometry software is dependent on developmental success with solid geometry software, which is necessary for continual measurements of, for example, a block of metal while it is being machined. Applications in the aerospace industry, such as for design, analysis, tooling, testing, quality control, etc., are outlined.

A high-order 3D spectral difference solver for simulating flows about rotating geometries

NASA Astrophysics Data System (ADS)

Zhang, Bin; Liang, Chunlei

2017-11-01

Fluid flows around rotating geometries are ubiquitous. For example, a spinning ping pong ball can quickly change its trajectory in an air flow; a marine propeller can provide enormous amount of thrust to a ship. It has been a long-time challenge to accurately simulate these flows. In this work, we present a high-order and efficient 3D flow solver based on unstructured spectral difference (SD) method and a novel sliding-mesh method. In the SD method, solution and fluxes are reconstructed using tensor products of 1D polynomials and the equations are solved in differential-form, which leads to high-order accuracy and high efficiency. In the sliding-mesh method, a computational domain is decomposed into non-overlapping subdomains. Each subdomain can enclose a geometry and can rotate relative to its neighbor, resulting in nonconforming sliding interfaces. A curved dynamic mortar approach is designed for communication on these interfaces. In this approach, solutions and fluxes are projected from cell faces to mortars to compute common values which are then projected back to ensures continuity and conservation. Through theoretical analysis and numerical tests, it is shown that this solver is conservative, free-stream preservative, and high-order accurate in both space and time.

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

Computer-aided multiple-head 3D printing system for printing of heterogeneous organ/tissue constructs

NASA Astrophysics Data System (ADS)

Jung, Jin Woo; Lee, Jung-Seob; Cho, Dong-Woo

2016-02-01

Recently, much attention has focused on replacement or/and enhancement of biological tissues via the use of cell-laden hydrogel scaffolds with an architecture that mimics the tissue matrix, and with the desired three-dimensional (3D) external geometry. However, mimicking the heterogeneous tissues that most organs and tissues are formed of is challenging. Although multiple-head 3D printing systems have been proposed for fabricating heterogeneous cell-laden hydrogel scaffolds, to date only the simple exterior form has been realized. Here we describe a computer-aided design and manufacturing (CAD/CAM) system for this application. We aim to develop an algorithm to enable easy, intuitive design and fabrication of a heterogeneous cell-laden hydrogel scaffolds with a free-form 3D geometry. The printing paths of the scaffold are automatically generated from the 3D CAD model, and the scaffold is then printed by dispensing four materials; i.e., a frame, two kinds of cell-laden hydrogel and a support. We demonstrated printing of heterogeneous tissue models formed of hydrogel scaffolds using this approach, including the outer ear, kidney and tooth tissue. These results indicate that this approach is particularly promising for tissue engineering and 3D printing applications to regenerate heterogeneous organs and tissues with tailored geometries to treat specific defects or injuries.

Computer-aided multiple-head 3D printing system for printing of heterogeneous organ/tissue constructs.

PubMed

Jung, Jin Woo; Lee, Jung-Seob; Cho, Dong-Woo

2016-02-22

Recently, much attention has focused on replacement or/and enhancement of biological tissues via the use of cell-laden hydrogel scaffolds with an architecture that mimics the tissue matrix, and with the desired three-dimensional (3D) external geometry. However, mimicking the heterogeneous tissues that most organs and tissues are formed of is challenging. Although multiple-head 3D printing systems have been proposed for fabricating heterogeneous cell-laden hydrogel scaffolds, to date only the simple exterior form has been realized. Here we describe a computer-aided design and manufacturing (CAD/CAM) system for this application. We aim to develop an algorithm to enable easy, intuitive design and fabrication of a heterogeneous cell-laden hydrogel scaffolds with a free-form 3D geometry. The printing paths of the scaffold are automatically generated from the 3D CAD model, and the scaffold is then printed by dispensing four materials; i.e., a frame, two kinds of cell-laden hydrogel and a support. We demonstrated printing of heterogeneous tissue models formed of hydrogel scaffolds using this approach, including the outer ear, kidney and tooth tissue. These results indicate that this approach is particularly promising for tissue engineering and 3D printing applications to regenerate heterogeneous organs and tissues with tailored geometries to treat specific defects or injuries.

Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

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

Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

Here, we present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to themore » proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. Lastly, while these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.« less

Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

DOE PAGES

Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

2016-10-12

Here, we present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to themore » proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. Lastly, while these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.« less

Computational Hemodynamics Involving Artificial Devices

NASA Technical Reports Server (NTRS)

Kwak, Dochan; Kiris, Cetin; Feiereisen, William (Technical Monitor)

2001-01-01

This paper reports the progress being made towards developing complete blood flow simulation capability in human, especially, in the presence of artificial devices such as valves and ventricular assist devices. Devices modeling poses unique challenges different from computing the blood flow in natural hearts and arteries. There are many elements needed such as flow solvers, geometry modeling including flexible walls, moving boundary procedures and physiological characterization of blood. As a first step, computational technology developed for aerospace applications was extended in the recent past to the analysis and development of mechanical devices. The blood flow in these devices is practically incompressible and Newtonian, and thus various incompressible Navier-Stokes solution procedures can be selected depending on the choice of formulations, variables and numerical schemes. Two primitive variable formulations used are discussed as well as the overset grid approach to handle complex moving geometry. This procedure has been applied to several artificial devices. Among these, recent progress made in developing DeBakey axial flow blood pump will be presented from computational point of view. Computational and clinical issues will be discussed in detail as well as additional work needed.

A General Interface Method for Aeroelastic Analysis of Aircraft

NASA Technical Reports Server (NTRS)

Tzong, T.; Chen, H. H.; Chang, K. C.; Wu, T.; Cebeci, T.

1996-01-01

The aeroelastic analysis of an aircraft requires an accurate and efficient procedure to couple aerodynamics and structures. The procedure needs an interface method to bridge the gap between the aerodynamic and structural models in order to transform loads and displacements. Such an interface method is described in this report. This interface method transforms loads computed by any aerodynamic code to a structural finite element (FE) model and converts the displacements from the FE model to the aerodynamic model. The approach is based on FE technology in which virtual work is employed to transform the aerodynamic pressures into FE nodal forces. The displacements at the FE nodes are then converted back to aerodynamic grid points on the aircraft surface through the reciprocal theorem in structural engineering. The method allows both high and crude fidelities of both models and does not require an intermediate modeling. In addition, the method performs the conversion of loads and displacements directly between individual aerodynamic grid point and its corresponding structural finite element and, hence, is very efficient for large aircraft models. This report also describes the application of this aero-structure interface method to a simple wing and an MD-90 wing. The results show that the aeroelastic effect is very important. For the simple wing, both linear and nonlinear approaches are used. In the linear approach, the deformation of the structural model is considered small, and the loads from the deformed aerodynamic model are applied to the original geometry of the structure. In the nonlinear approach, the geometry of the structure and its stiffness matrix are updated in every iteration and the increments of loads from the previous iteration are applied to the new structural geometry in order to compute the displacement increments. Additional studies to apply the aero-structure interaction procedure to more complicated geometry will be conducted in the second phase of the present contract.

Multimodal optical measurement in vitro of surface deformations and wall thickness of the pressurized aortic arch

NASA Astrophysics Data System (ADS)

Genovese, Katia; Humphrey, Jay D.

2015-04-01

Computational modeling of arterial mechanics continues to progress, even to the point of allowing the study of complex regions such as the aortic arch. Nevertheless, most prior studies assign homogeneous and isotropic material properties and constant wall thickness even when implementing patient-specific luminal geometries obtained from medical imaging. These assumptions are not due to computational limitations, but rather to the lack of spatially dense sets of experimental data that describe regional variations in mechanical properties and wall thickness in such complex arterial regions. In this work, we addressed technical challenges associated with in vitro measurement of overall geometry, full-field surface deformations, and regional wall thickness of the porcine aortic arch in its native anatomical configuration. Specifically, we combined two digital image correlation-based approaches, standard and panoramic, to track surface geometry and finite deformations during pressurization, with a 360-deg fringe projection system to contour the outer and inner geometry. The latter provided, for the first time, information on heterogeneous distributions of wall thickness of the arch and associated branches in the unloaded state. Results showed that mechanical responses vary significantly with orientation and location (e.g., less extensible in the circumferential direction and with increasing distance from the heart) and that the arch exhibits a nearly linear increase in pressure-induced strain up to 40%, consistent with other findings on proximal porcine aortas. Thickness measurements revealed strong regional differences, thus emphasizing the need to include nonuniform thicknesses in theoretical and computational studies of complex arterial geometries.

Use of Computational Fluid Dynamics for improving freeze-dryers design and process understanding. Part 1: Modelling the lyophilisation chamber.

PubMed

Barresi, Antonello A; Rasetto, Valeria; Marchisio, Daniele L

2018-05-15

This manuscript shows how computational models, mainly based on Computational Fluid Dynamics (CFD), can be used to simulate different parts of an industrial freeze-drying equipment and to properly design them; in particular, the freeze-dryer chamber and the duct connecting the chamber with the condenser, with the valves and vanes eventually present are analysed in this work. In Part 1, it will be shown how CFD can be employed to improve specific designs, to perform geometry optimization, to evaluate different design choices and how it is useful to evaluate the effect on product drying and batch variance. Such an approach allows an in-depth process understanding and assessment of the critical aspects of lyophilisation. This can be done by running either steady-state or transient simulations with imposed sublimation rates or with multi-scale approaches. This methodology will be demonstrated on freeze-drying equipment of different sizes, investigating the influence of the equipment geometry and shelf inter-distance. The effect of valve type (butterfly and mushroom) and shape on duct conductance and critical flow conditions will be instead investigated in Part 2. Copyright © 2018. Published by Elsevier B.V.

MRI-Based Computational Fluid Dynamics in Experimental Vascular Models: Toward the Development of an Approach for Prediction of Cardiovascular Changes During Prolonged Space Missions

NASA Technical Reports Server (NTRS)

Spirka, T. A.; Myers, J. G.; Setser, R. M.; Halliburton, S. S.; White, R. D.; Chatzimavroudis, G. P.

2005-01-01

A priority of NASA is to identify and study possible risks to astronauts health during prolonged space missions [l]. The goal is to develop a procedure for a preflight evaluation of the cardiovascular system of an astronaut and to forecast how it will be affected during the mission. To predict these changes, a computational cardiovascular model must be constructed. Although physiology data can be used to make a general model, a more desirable subject-specific model requires anatomical, functional, and flow data from the specific astronaut. MRI has the unique advantage of providing images with all of the above information, including three-directional velocity data which can be used as boundary conditions in a computational fluid dynamics (CFD) program [2,3]. MRI-based CFD is very promising for reproduction of the flow patterns of a specific subject and prediction of changes in the absence of gravity. The aim of this study was to test the feasibility of this approach by reconstructing the geometry of MRI-scanned arterial models and reproducing the MRI-measured velocities using CFD simulations on these geometries.

Analysis of ballistic transport in nanoscale devices by using an accelerated finite element contact block reduction approach

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

Li, H.; Li, G., E-mail: gli@clemson.edu

2014-08-28

An accelerated Finite Element Contact Block Reduction (FECBR) approach is presented for computational analysis of ballistic transport in nanoscale electronic devices with arbitrary geometry and unstructured mesh. Finite element formulation is developed for the theoretical CBR/Poisson model. The FECBR approach is accelerated through eigen-pair reduction, lead mode space projection, and component mode synthesis techniques. The accelerated FECBR is applied to perform quantum mechanical ballistic transport analysis of a DG-MOSFET with taper-shaped extensions and a DG-MOSFET with Si/SiO{sub 2} interface roughness. The computed electrical transport properties of the devices obtained from the accelerated FECBR approach and associated computational cost as amore » function of system degrees of freedom are compared with those obtained from the original CBR and direct inversion methods. The performance of the accelerated FECBR in both its accuracy and efficiency is demonstrated.« less

Static Aeroelastic Analysis with an Inviscid Cartesian Method

NASA Technical Reports Server (NTRS)

Rodriguez, David L.; Aftosmis, Michael J.; Nemec, Marian; Smith, Stephen C.

2014-01-01

An embedded-boundary Cartesian-mesh flow solver is coupled with a three degree-offreedom structural model to perform static, aeroelastic analysis of complex aircraft geometries. The approach solves the complete system of aero-structural equations using a modular, loosely-coupled strategy which allows the lower-fidelity structural model to deform the highfidelity CFD model. The approach uses an open-source, 3-D discrete-geometry engine to deform a triangulated surface geometry according to the shape predicted by the structural model under the computed aerodynamic loads. The deformation scheme is capable of modeling large deflections and is applicable to the design of modern, very-flexible transport wings. The interface is modular so that aerodynamic or structural analysis methods can be easily swapped or enhanced. This extended abstract includes a brief description of the architecture, along with some preliminary validation of underlying assumptions and early results on a generic 3D transport model. The final paper will present more concrete cases and validation of the approach. Preliminary results demonstrate convergence of the complete aero-structural system and investigate the accuracy of the approximations used in the formulation of the structural model.

On the computation of steady Hopper flows. II: von Mises materials in various geometries

NASA Astrophysics Data System (ADS)

Gremaud, Pierre A.; Matthews, John V.; O'Malley, Meghan

2004-11-01

Similarity solutions are constructed for the flow of granular materials through hoppers. Unlike previous work, the present approach applies to nonaxisymmetric containers. The model involves ten unknowns (stresses, velocity, and plasticity function) determined by nine nonlinear first order partial differential equations together with a quadratic algebraic constraint (yield condition). A pseudospectral discretization is applied; the resulting problem is solved with a trust region method. The important role of the hopper geometry on the flow is illustrated by several numerical experiments of industrial relevance.

Computer-Aided Geometry Modeling

NASA Technical Reports Server (NTRS)

Shoosmith, J. N. (Compiler); Fulton, R. E. (Compiler)

1984-01-01

Techniques in computer-aided geometry modeling and their application are addressed. Mathematical modeling, solid geometry models, management of geometric data, development of geometry standards, and interactive and graphic procedures are discussed. The applications include aeronautical and aerospace structures design, fluid flow modeling, and gas turbine design.

Using stroboscopic flow imaging to validate large-scale computational fluid dynamics simulations

NASA Astrophysics Data System (ADS)

Laurence, Ted A.; Ly, Sonny; Fong, Erika; Shusteff, Maxim; Randles, Amanda; Gounley, John; Draeger, Erik

2017-02-01

The utility and accuracy of computational modeling often requires direct validation against experimental measurements. The work presented here is motivated by taking a combined experimental and computational approach to determine the ability of large-scale computational fluid dynamics (CFD) simulations to understand and predict the dynamics of circulating tumor cells in clinically relevant environments. We use stroboscopic light sheet fluorescence imaging to track the paths and measure the velocities of fluorescent microspheres throughout a human aorta model. Performed over complex physiologicallyrealistic 3D geometries, large data sets are acquired with microscopic resolution over macroscopic distances.

Improvements on a non-invasive, parameter-free approach to inverse form finding

NASA Astrophysics Data System (ADS)

Landkammer, P.; Caspari, M.; Steinmann, P.

2017-08-01

Our objective is to determine the optimal undeformed workpiece geometry (material configuration) within forming processes when the prescribed deformed geometry (spatial configuration) is given. For solving the resulting shape optimization problem—also denoted as inverse form finding—we use a novel parameter-free approach, which relocates in each iteration the material nodal positions as design variables. The spatial nodal positions computed by an elasto-plastic finite element (FE) forming simulation are compared with their prescribed values. The objective function expresses a least-squares summation of the differences between the computed and the prescribed nodal positions. Here, a recently developed shape optimization approach (Landkammer and Steinmann in Comput Mech 57(2):169-191, 2016) is investigated with a view to enhance its stability and efficiency. Motivated by nonlinear optimization theory a detailed justification of the algorithm is given. Furthermore, a classification according to shape changing design, fixed and controlled nodal coordinates is introduced. Two examples with large elasto-plastic strains demonstrate that using a superconvergent patch recovery technique instead of a least-squares (L2 )-smoothing improves the efficiency. Updating the interior discretization nodes by solving a fictitious elastic problem also reduces the number of required FE iterations and avoids severe mesh distortions. Furthermore, the impact of the inclusion of the second deformation gradient in the Hessian of the Quasi-Newton approach is analyzed. Inverse form finding is a crucial issue in metal forming applications. As a special feature, the approach is designed to be coupled in a non-invasive fashion to arbitrary FE software.

Improvements on a non-invasive, parameter-free approach to inverse form finding

NASA Astrophysics Data System (ADS)

Landkammer, P.; Caspari, M.; Steinmann, P.

2018-04-01

Our objective is to determine the optimal undeformed workpiece geometry (material configuration) within forming processes when the prescribed deformed geometry (spatial configuration) is given. For solving the resulting shape optimization problem—also denoted as inverse form finding—we use a novel parameter-free approach, which relocates in each iteration the material nodal positions as design variables. The spatial nodal positions computed by an elasto-plastic finite element (FE) forming simulation are compared with their prescribed values. The objective function expresses a least-squares summation of the differences between the computed and the prescribed nodal positions. Here, a recently developed shape optimization approach (Landkammer and Steinmann in Comput Mech 57(2):169-191, 2016) is investigated with a view to enhance its stability and efficiency. Motivated by nonlinear optimization theory a detailed justification of the algorithm is given. Furthermore, a classification according to shape changing design, fixed and controlled nodal coordinates is introduced. Two examples with large elasto-plastic strains demonstrate that using a superconvergent patch recovery technique instead of a least-squares (L2)-smoothing improves the efficiency. Updating the interior discretization nodes by solving a fictitious elastic problem also reduces the number of required FE iterations and avoids severe mesh distortions. Furthermore, the impact of the inclusion of the second deformation gradient in the Hessian of the Quasi-Newton approach is analyzed. Inverse form finding is a crucial issue in metal forming applications. As a special feature, the approach is designed to be coupled in a non-invasive fashion to arbitrary FE software.

Anisotropic Laplace-Beltrami Eigenmaps: Bridging Reeb Graphs and Skeletons*

PubMed Central

Shi, Yonggang; Lai, Rongjie; Krishna, Sheila; Sicotte, Nancy; Dinov, Ivo; Toga, Arthur W.

2010-01-01

In this paper we propose a novel approach of computing skeletons of robust topology for simply connected surfaces with boundary by constructing Reeb graphs from the eigenfunctions of an anisotropic Laplace-Beltrami operator. Our work brings together the idea of Reeb graphs and skeletons by incorporating a flux-based weight function into the Laplace-Beltrami operator. Based on the intrinsic geometry of the surface, the resulting Reeb graph is pose independent and captures the global profile of surface geometry. Our algorithm is very efficient and it only takes several seconds to compute on neuroanatomical structures such as the cingulate gyrus and corpus callosum. In our experiments, we show that the Reeb graphs serve well as an approximate skeleton with consistent topology while following the main body of conventional skeletons quite accurately. PMID:21339850

Adaptive Technologies for Training and Education

ERIC Educational Resources Information Center

Durlach, Paula J., Ed; Lesgold, Alan M., Ed.

2012-01-01

This edited volume provides an overview of the latest advancements in adaptive training technology. Intelligent tutoring has been deployed for well-defined and relatively static educational domains such as algebra and geometry. However, this adaptive approach to computer-based training has yet to come into wider usage for domains that are less…

The Role of Free-Stream Turbulence on High Pressure Turbine Aero-Thermal Stage Interaction

NASA Astrophysics Data System (ADS)

Kopriva, James Earl

Turbulence plays an important role on the aero-thermal performance of modern aircraft engine High Pressure Turbines (HPT). The role of the vane wake and passage turbulence on the downstream blade flow field is an important consideration for both performance and durability. Obtaining measurements to fully characterize the flow field can be challenging and costly in an experimental facility. Advances in computational Fluid Dynamic (CFD) modeling and High Performance Computing (HPC) are providing opportunity to close these measurement gaps. In order for CFD to be adopted, methods need to be both accurate and efficient. Meshing approaches must also be able to resolve complex HPT geometry while maintaining quality adequate for scale-resolved simulations. Therefore, the accuracy of executing scale-resolved simulations with a second-order code on a mesh of prisms and tetrahedrals in Fluent is considered. Before execution of the HPT computational study, a building block approach is taken to gain quantified predictive performance in the modeling approach as well as understanding limitations in lower computational cost modeling approaches. The predictive capability for Reynolds Averaged Navier Stokes (RANS), Hybrid Large Eddy Simulation (LES), and wall-resolved LES turbulence modeling approaches are first assessed for a cylinder in cross-flow at a Reynolds number of 2580. The flow condition and simple geometry facilitate a quick turn-around for modeling assessment before moving the HPT vane study at high Reynolds and Mach number conditions. Modeling approaches are then assessed relative to the experimental measurements of Arts and Rouvroit (1992) on a pitch-line HPT uncooled vane at high Mach and Reynolds numbers conditions with low (0-6%) free-stream turbulence. The current unstructured second-order LES approach agrees with experimental data and is found to be within the equivalent experimental uncertainty when compared to the structured high-ordered solver FDL3DI. The unstructured Hybrid LES aero-thermal predictions are found to be in close agreement with LES predictions and 4 times more computationally efficient. A sliding mesh approach is then used to understand the complex HPT vane and blade stage aero-thermal interaction at 0 and 20% inlet turbulence. A HPT blade has been designed to pair with the uncooled vane of Arts and Rouvroit (1992) to evaluate the impact of passage turbulence and vane wake on the downstream blade boundary layer as well as wake formation and evolution. The learnings from the statistical 2D pitch-line stage simulations are applied to a 3D annular representation of the geometry including endwalls and blade tip clearance to demonstrate the impact of secondary flows on the overall aero-thermal performance. Compared to the 2D pitchline predictions, the vane and blade overall mass average relative total pressure loss for the 3D geometry increases by 73 and 107%, respectively. The blade loss is shown to be largely driven by the formation of the tip vortex. Hybrid LES predictions show that by increasing stage inlet turbulence by 20% results in up to a 40% increase for the surface heat flux on the vane. However, the impact of stage inlet turbulence is found to be secondary compared to the periodic unsteadiness generated by the vane wake on the downstream blade surface heat transfer and mixing.

A Comparison of Density Functional Theory with Ab initio Approaches for Systems Involving First Transition Row Metals

NASA Technical Reports Server (NTRS)

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

1994-01-01

Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.

Use of CAD Geometry in MDO

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

1996-01-01

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

Multilinear Computing and Multilinear Algebraic Geometry

DTIC Science & Technology

2016-08-10

landmark paper titled “Most tensor problems are NP-hard” (see [14] in Section 3) in the Journal of the ACM, the premier journal in Computer Science ...Higher-order cone programming,” Machine Learning Thematic Trimester, International Centre for Mathematics and Computer Science , Toulouse, France...geometry-and-data-analysis • 2014 SIMONS INSTITUTE WORKSHOP: Workshop on Tensors in Computer Science and Geometry, University of California, Berkeley, CA

Finsler-type modification of the Coulomb law

NASA Astrophysics Data System (ADS)

Itin, Yakov; Lämmerzahl, Claus; Perlick, Volker

2014-12-01

Finsler geometry is a natural generalization of pseudo-Riemannian geometry. It can be motivated e.g. by a modified version of the Ehlers-Pirani-Schild axiomatic approach to space-time theory. Also, some scenarios of quantum gravity suggest a modified dispersion relation which could be phrased in terms of Finsler geometry. On a Finslerian space-time, the universality of free fall is still satisfied but local Lorentz invariance is violated in a way not covered by standard Lorentz invariance violation schemes. In this paper we consider a Finslerian modification of Maxwell's equations. The corrections to the Coulomb potential and to the hydrogen energy levels are computed. We find that the Finsler metric corrections yield a splitting of the energy levels. Experimental data provide bounds for the Finsler parameters.

Geometry definition and grid generation for a complete fighter aircraft

NASA Technical Reports Server (NTRS)

Edwards, T. A.

1986-01-01

Recent advances in computing power and numerical solution procedures have enabled computational fluid dynamicists to attempt increasingly difficult problems. In particular, efforts are focusing on computations of complex three-dimensional flow fields about realistic aerodynamic bodies. To perform such computations, a very accurate and detailed description of the surface geometry must be provided, and a three-dimensional grid must be generated in the space around the body. The geometry must be supplied in a format compatible with the grid generation requirements, and must be verified to be free of inconsistencies. This paper presents a procedure for performing the geometry definition of a fighter aircraft that makes use of a commercial computer-aided design/computer-aided manufacturing system. Furthermore, visual representations of the geometry are generated using a computer graphics system for verification of the body definition. Finally, the three-dimensional grids for fighter-like aircraft are generated by means of an efficient new parabolic grid generation method. This method exhibits good control of grid quality.

Geometry definition and grid generation for a complete fighter aircraft

NASA Technical Reports Server (NTRS)

Edwards, Thomas A.

1986-01-01

Recent advances in computing power and numerical solution procedures have enabled computational fluid dynamicists to attempt increasingly difficult problems. In particular, efforts are focusing on computations of complex three-dimensional flow fields about realistic aerodynamic bodies. To perform such computations, a very accurate and detailed description of the surface geometry must be provided, and a three-dimensional grid must be generated in the space around the body. The geometry must be supplied in a format compatible with the grid generation requirements, and must be verified to be free of inconsistencies. A procedure for performing the geometry definition of a fighter aircraft that makes use of a commercial computer-aided design/computer-aided manufacturing system is presented. Furthermore, visual representations of the geometry are generated using a computer graphics system for verification of the body definition. Finally, the three-dimensional grids for fighter-like aircraft are generated by means of an efficient new parabolic grid generation method. This method exhibits good control of grid quality.

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

Advanced DPSM approach for modeling ultrasonic wave scattering in an arbitrary geometry

NASA Astrophysics Data System (ADS)

Yadav, Susheel K.; Banerjee, Sourav; Kundu, Tribikram

2011-04-01

Several techniques are used to diagnose structural damages. In the ultrasonic technique structures are tested by analyzing ultrasonic signals scattered by damages. The interpretation of these signals requires a good understanding of the interaction between ultrasonic waves and structures. Therefore, researchers need analytical or numerical techniques to have a clear understanding of the interaction between ultrasonic waves and structural damage. However, modeling of wave scattering phenomenon by conventional numerical techniques such as finite element method requires very fine mesh at high frequencies necessitating heavy computational power. Distributed point source method (DPSM) is a newly developed robust mesh free technique to simulate ultrasonic, electrostatic and electromagnetic fields. In most of the previous studies the DPSM technique has been applied to model two dimensional surface geometries and simple three dimensional scatterer geometries. It was difficult to perform the analysis for complex three dimensional geometries. This technique has been extended to model wave scattering in an arbitrary geometry. In this paper a channel section idealized as a thin solid plate with several rivet holes is formulated. The simulation has been carried out with and without cracks near the rivet holes. Further, a comparison study has been also carried out to characterize the crack. A computer code has been developed in C for modeling the ultrasonic field in a solid plate with and without cracks near the rivet holes.

A Unified Approach to Modeling Multidisciplinary Interactions

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.; Bhatia, Kumar G.

2000-01-01

There are a number of existing methods to transfer information among various disciplines. For a multidisciplinary application with n disciplines, the traditional methods may be required to model (n(exp 2) - n) interactions. This paper presents a unified three-dimensional approach that reduces the number of interactions from (n(exp 2) - n) to 2n by using a computer-aided design model. The proposed modeling approach unifies the interactions among various disciplines. The approach is independent of specific discipline implementation, and a number of existing methods can be reformulated in the context of the proposed unified approach. This paper provides an overview of the proposed unified approach and reformulations for two existing methods. The unified approach is specially tailored for application environments where the geometry is created and managed through a computer-aided design system. Results are presented for a blended-wing body and a high-speed civil transport.

An Integrated Approach to Swept Wing Icing Simulation

NASA Technical Reports Server (NTRS)

Potapczuk, Mark G.; Broeren, Andy P.

2017-01-01

This paper describes the various elements of a simulation approach used to develop a database of ice shape geometries and the resulting aerodynamic performance data for a representative commercial transport wing model exposed to a variety of icing conditions. This effort included testing in the NASA Icing Research Tunnel, the Wichita State University Walter H. Beech Wind Tunnel, and the ONERA F1 Subsonic Wind Tunnel as well as the use of ice accretion codes, an inviscid design code, and computational fluid dynamics codes. Additionally, methods for capturing full three-dimensional ice shape geometries, geometry interpolation along the span of the wing, and creation of artificial ice shapes based upon that geometric data were developed for this effort. The icing conditions used for this effort were representative of actual ice shape encounter scenarios and run the gamut from ice roughness to full three-dimensional scalloped ice shapes. The effort is still underway so this paper is a status report of work accomplished to date and a description of the remaining elements of the effort.

A SINDA thermal model using CAD/CAE technologies

NASA Technical Reports Server (NTRS)

Rodriguez, Jose A.; Spencer, Steve

1992-01-01

The approach to thermal analysis described by this paper is a technique that incorporates Computer Aided Design (CAD) and Computer Aided Engineering (CAE) to develop a thermal model that has the advantages of Finite Element Methods (FEM) without abandoning the unique advantages of Finite Difference Methods (FDM) in the analysis of thermal systems. The incorporation of existing CAD geometry, the powerful use of a pre and post processor and the ability to do interdisciplinary analysis, will be described.

Geometry aware Stationary Subspace Analysis

DTIC Science & Technology

2016-11-22

approach to handling non-stationarity is to remove or minimize it before attempting to analyze the data. In the context of brain computer interface ( BCI ...context of brain computer interface ( BCI ) data analysis, two such note-worthy methods are stationary subspace analysis (SSA) (von Bünau et al., 2009a... BCI systems, is sCSP. Its goal is to project the data onto a subspace in which the various data classes are more separable. The sCSP method directs

CAPRI (Computational Analysis PRogramming Interface): A Solid Modeling Based Infra-Structure for Engineering Analysis and Design Simulations

NASA Technical Reports Server (NTRS)

Haimes, Robert; Follen, Gregory J.

1998-01-01

CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.

Subsonic panel method for designing wing surfaces from pressure distribution

NASA Technical Reports Server (NTRS)

Bristow, D. R.; Hawk, J. D.

1983-01-01

An iterative method has been developed for designing wing section contours corresponding to a prescribed subcritical distribution of pressure. The calculations are initialized by using a surface panel method to analyze a baseline wing or wing-fuselage configuration. A first-order expansion to the baseline panel method equations is then used to calculate a matrix containing the partial derivative of potential at each control point with respect to each unknown geometry parameter. In every iteration cycle, the matrix is used both to calculate the geometry perturbation and to analyze the perturbed geometry. The distribution of potential on the perturbed geometry is established by simple linear extrapolation from the baseline solution. The extrapolated potential is converted to pressure by Bernoulli's equation. Not only is the accuracy of the approach good for very large perturbations, but the computing cost of each complete iteration cycle is substantially less than one analysis solution by a conventional panel method.

Tensor methodology and computational geometry in direct computational experiments in fluid mechanics

NASA Astrophysics Data System (ADS)

Degtyarev, Alexander; Khramushin, Vasily; Shichkina, Julia

2017-07-01

The paper considers a generalized functional and algorithmic construction of direct computational experiments in fluid dynamics. Notation of tensor mathematics is naturally embedded in the finite - element operation in the construction of numerical schemes. Large fluid particle, which have a finite size, its own weight, internal displacement and deformation is considered as an elementary computing object. Tensor representation of computational objects becomes strait linear and uniquely approximation of elementary volumes and fluid particles inside them. The proposed approach allows the use of explicit numerical scheme, which is an important condition for increasing the efficiency of the algorithms developed by numerical procedures with natural parallelism. It is shown that advantages of the proposed approach are achieved among them by considering representation of large particles of a continuous medium motion in dual coordinate systems and computing operations in the projections of these two coordinate systems with direct and inverse transformations. So new method for mathematical representation and synthesis of computational experiment based on large particle method is proposed.

Photonic Design: From Fundamental Solar Cell Physics to Computational Inverse Design

NASA Astrophysics Data System (ADS)

Miller, Owen Dennis

Photonic innovation is becoming ever more important in the modern world. Optical systems are dominating shorter and shorter communications distances, LED's are rapidly emerging for a variety of applications, and solar cells show potential to be a mainstream technology in the energy space. The need for novel, energy-efficient photonic and optoelectronic devices will only increase. This work unites fundamental physics and a novel computational inverse design approach towards such innovation. The first half of the dissertation is devoted to the physics of high-efficiency solar cells. As solar cells approach fundamental efficiency limits, their internal physics transforms. Photonic considerations, instead of electronic ones, are the key to reaching the highest voltages and efficiencies. Proper photon management led to Alta Device's recent dramatic increase of the solar cell efficiency record to 28.3%. Moreover, approaching the Shockley-Queisser limit for any solar cell technology will require light extraction to become a part of all future designs. The second half of the dissertation introduces inverse design as a new computational paradigm in photonics. An assortment of techniques (FDTD, FEM, etc.) have enabled quick and accurate simulation of the "forward problem" of finding fields for a given geometry. However, scientists and engineers are typically more interested in the inverse problem: for a desired functionality, what geometry is needed? Answering this question breaks from the emphasis on the forward problem and forges a new path in computational photonics. The framework of shape calculus enables one to quickly find superior, non-intuitive designs. Novel designs for optical cloaking and sub-wavelength solar cell applications are presented.

Vascular tissue engineering by computer-aided laser micromachining.

PubMed

Doraiswamy, Anand; Narayan, Roger J

2010-04-28

Many conventional technologies for fabricating tissue engineering scaffolds are not suitable for fabricating scaffolds with patient-specific attributes. For example, many conventional technologies for fabricating tissue engineering scaffolds do not provide control over overall scaffold geometry or over cell position within the scaffold. In this study, the use of computer-aided laser micromachining to create scaffolds for vascular tissue networks was investigated. Computer-aided laser micromachining was used to construct patterned surfaces in agarose or in silicon, which were used for differential adherence and growth of cells into vascular tissue networks. Concentric three-ring structures were fabricated on agarose hydrogel substrates, in which the inner ring contained human aortic endothelial cells, the middle ring contained HA587 human elastin and the outer ring contained human aortic vascular smooth muscle cells. Basement membrane matrix containing vascular endothelial growth factor and heparin was to promote proliferation of human aortic endothelial cells within the vascular tissue networks. Computer-aided laser micromachining provides a unique approach to fabricate small-diameter blood vessels for bypass surgery as well as other artificial tissues with complex geometries.

Fast Photon Monte Carlo for Water Cherenkov Detectors

NASA Astrophysics Data System (ADS)

Latorre, Anthony; Seibert, Stanley

2012-03-01

We present Chroma, a high performance optical photon simulation for large particle physics detectors, such as the water Cerenkov far detector option for LBNE. This software takes advantage of the CUDA parallel computing platform to propagate photons using modern graphics processing units. In a computer model of a 200 kiloton water Cerenkov detector with 29,000 photomultiplier tubes, Chroma can propagate 2.5 million photons per second, around 200 times faster than the same simulation with Geant4. Chroma uses a surface based approach to modeling geometry which offers many benefits over a solid based modelling approach which is used in other simulations like Geant4.

Quasinormal modes of a strongly coupled nonconformal plasma and approach to criticality

NASA Astrophysics Data System (ADS)

Betzios, Panagiotis; Gürsoy, Umut; Järvinen, Matti; Policastro, Giuseppe

2018-04-01

We study fluctuations around equilibrium in a class of strongly interacting nonconformal plasmas using holographic techniques. In particular, we calculate the quasinormal mode spectrum of black hole backgrounds that approach Chamblin-Reall plasmas in the IR. In a specific limit, related to the exact linear-dilaton background in string theory, we observe that the plasma approaches criticality and we obtain the quasinormal spectrum analytically. We regulate the critical limit by gluing the IR geometry that corresponds to the nonconformal plasma to a part of AdS space-time in the UV. Near criticality, the spectrum can still be computed analytically and we find two sets of quasinormal modes, related to the IR and UV parts of the geometry. In the critical limit, the quasinormal modes accumulate to form a branch cut in the correlators of the energy-momentum tensor on the real axis of the complex frequency plane.

Radiotherapy and chemotherapy change vessel tree geometry and metastatic spread in a small cell lung cancer xenograft mouse tumor model

PubMed Central

Bethge, Anja; Schumacher, Udo

2017-01-01

Background Tumor vasculature is critical for tumor growth, formation of distant metastases and efficiency of radio- and chemotherapy treatments. However, how the vasculature itself is affected during cancer treatment regarding to the metastatic behavior has not been thoroughly investigated. Therefore, the aim of this study was to analyze the influence of hypofractionated radiotherapy and cisplatin chemotherapy on vessel tree geometry and metastasis formation in a small cell lung cancer xenograft mouse tumor model to investigate the spread of malignant cells during different treatments modalities. Methods The biological data gained during these experiments were fed into our previously developed computer model “Cancer and Treatment Simulation Tool” (CaTSiT) to model the growth of the primary tumor, its metastatic deposit and also the influence on different therapies. Furthermore, we performed quantitative histology analyses to verify our predictions in xenograft mouse tumor model. Results According to the computer simulation the number of cells engrafting must vary considerably to explain the different weights of the primary tumor at the end of the experiment. Once a primary tumor is established, the fractal dimension of its vasculature correlates with the tumor size. Furthermore, the fractal dimension of the tumor vasculature changes during treatment, indicating that the therapy affects the blood vessels’ geometry. We corroborated these findings with a quantitative histological analysis showing that the blood vessel density is depleted during radiotherapy and cisplatin chemotherapy. The CaTSiT computer model reveals that chemotherapy influences the tumor’s therapeutic susceptibility and its metastatic spreading behavior. Conclusion Using a system biological approach in combination with xenograft models and computer simulations revealed that the usage of chemotherapy and radiation therapy determines the spreading behavior by changing the blood vessel geometry of the primary tumor. PMID:29107953

Technique for Calculating Solution Derivatives With Respect to Geometry Parameters in a CFD Code

NASA Technical Reports Server (NTRS)

Mathur, Sanjay

2011-01-01

A solution has been developed to the challenges of computation of derivatives with respect to geometry, which is not straightforward because these are not typically direct inputs to the computational fluid dynamics (CFD) solver. To overcome these issues, a procedure has been devised that can be used without having access to the mesh generator, while still being applicable to all types of meshes. The basic approach is inspired by the mesh motion algorithms used to deform the interior mesh nodes in a smooth manner when the surface nodes, for example, are in a fluid structure interaction problem. The general idea is to model the mesh edges and nodes as constituting a spring-mass system. Changes to boundary node locations are propagated to interior nodes by allowing them to assume their new equilibrium positions, for instance, one where the forces on each node are in balance. The main advantage of the technique is that it is independent of the volumetric mesh generator, and can be applied to structured, unstructured, single- and multi-block meshes. It essentially reduces the problem down to defining the surface mesh node derivatives with respect to the geometry parameters of interest. For analytical geometries, this is quite straightforward. In the more general case, one would need to be able to interrogate the underlying parametric CAD (computer aided design) model and to evaluate the derivatives either analytically, or by a finite difference technique. Because the technique is based on a partial differential equation (PDE), it is applicable not only to forward mode problems (where derivatives of all the output quantities are computed with respect to a single input), but it could also be extended to the adjoint problem, either by using an analytical adjoint of the PDE or a discrete analog.

A Whirlwind Tour of Computational Geometry.

ERIC Educational Resources Information Center

Graham, Ron; Yao, Frances

1990-01-01

Described is computational geometry which used concepts and results from classical geometry, topology, combinatorics, as well as standard algorithmic techniques such as sorting and searching, graph manipulations, and linear programing. Also included are special techniques and paradigms. (KR)

Unfitted Two-Phase Flow Simulations in Pore-Geometries with Accurate

NASA Astrophysics Data System (ADS)

Heimann, Felix; Engwer, Christian; Ippisch, Olaf; Bastian, Peter

2013-04-01

The development of better macro scale models for multi-phase flow in porous media is still impeded by the lack of suitable methods for the simulation of such flow regimes on the pore scale. The highly complicated geometry of natural porous media imposes requirements with regard to stability and computational efficiency which current numerical methods fail to meet. Therefore, current simulation environments are still unable to provide a thorough understanding of porous media in multi-phase regimes and still fail to reproduce well known effects like hysteresis or the more peculiar dynamics of the capillary fringe with satisfying accuracy. Although flow simulations in pore geometries were initially the domain of Lattice-Boltzmann and other particle methods, the development of Galerkin methods for such applications is important as they complement the range of feasible flow and parameter regimes. In the recent past, it has been shown that unfitted Galerkin methods can be applied efficiently to topologically demanding geometries. However, in the context of two-phase flows, the interface of the two immiscible fluids effectively separates the domain in two sub-domains. The exact representation of such setups with multiple independent and time depending geometries exceeds the functionality of common unfitted methods. We present a new approach to pore scale simulations with an unfitted discontinuous Galerkin (UDG) method. Utilizing a recursive sub-triangulation algorithm, we extent the UDG method to setups with multiple independent geometries. This approach allows an accurate representation of the moving contact line and the interface conditions, i.e. the pressure jump across the interface. Example simulations in two and three dimensions illustrate and verify the stability and accuracy of this approach.

Computer-aided multiple-head 3D printing system for printing of heterogeneous organ/tissue constructs

PubMed Central

Jung, Jin Woo; Lee, Jung-Seob; Cho, Dong-Woo

2016-01-01

Recently, much attention has focused on replacement or/and enhancement of biological tissues via the use of cell-laden hydrogel scaffolds with an architecture that mimics the tissue matrix, and with the desired three-dimensional (3D) external geometry. However, mimicking the heterogeneous tissues that most organs and tissues are formed of is challenging. Although multiple-head 3D printing systems have been proposed for fabricating heterogeneous cell-laden hydrogel scaffolds, to date only the simple exterior form has been realized. Here we describe a computer-aided design and manufacturing (CAD/CAM) system for this application. We aim to develop an algorithm to enable easy, intuitive design and fabrication of a heterogeneous cell-laden hydrogel scaffolds with a free-form 3D geometry. The printing paths of the scaffold are automatically generated from the 3D CAD model, and the scaffold is then printed by dispensing four materials; i.e., a frame, two kinds of cell-laden hydrogel and a support. We demonstrated printing of heterogeneous tissue models formed of hydrogel scaffolds using this approach, including the outer ear, kidney and tooth tissue. These results indicate that this approach is particularly promising for tissue engineering and 3D printing applications to regenerate heterogeneous organs and tissues with tailored geometries to treat specific defects or injuries. PMID:26899876

Fully implicit moving mesh adaptive algorithm

NASA Astrophysics Data System (ADS)

Serazio, C.; Chacon, L.; Lapenta, G.

2006-10-01

In many problems of interest, the numerical modeler is faced with the challenge of dealing with multiple time and length scales. The former is best dealt with with fully implicit methods, which are able to step over fast frequencies to resolve the dynamical time scale of interest. The latter requires grid adaptivity for efficiency. Moving-mesh grid adaptive methods are attractive because they can be designed to minimize the numerical error for a given resolution. However, the required grid governing equations are typically very nonlinear and stiff, and of considerably difficult numerical treatment. Not surprisingly, fully coupled, implicit approaches where the grid and the physics equations are solved simultaneously are rare in the literature, and circumscribed to 1D geometries. In this study, we present a fully implicit algorithm for moving mesh methods that is feasible for multidimensional geometries. Crucial elements are the development of an effective multilevel treatment of the grid equation, and a robust, rigorous error estimator. For the latter, we explore the effectiveness of a coarse grid correction error estimator, which faithfully reproduces spatial truncation errors for conservative equations. We will show that the moving mesh approach is competitive vs. uniform grids both in accuracy (due to adaptivity) and efficiency. Results for a variety of models 1D and 2D geometries will be presented. L. Chac'on, G. Lapenta, J. Comput. Phys., 212 (2), 703 (2006) G. Lapenta, L. Chac'on, J. Comput. Phys., accepted (2006)

Reduced-Order Modeling: New Approaches for Computational Physics

NASA Technical Reports Server (NTRS)

Beran, Philip S.; Silva, Walter A.

2001-01-01

In this paper, we review the development of new reduced-order modeling techniques and discuss their applicability to various problems in computational physics. Emphasis is given to methods ba'sed on Volterra series representations and the proper orthogonal decomposition. Results are reported for different nonlinear systems to provide clear examples of the construction and use of reduced-order models, particularly in the multi-disciplinary field of computational aeroelasticity. Unsteady aerodynamic and aeroelastic behaviors of two- dimensional and three-dimensional geometries are described. Large increases in computational efficiency are obtained through the use of reduced-order models, thereby justifying the initial computational expense of constructing these models and inotivatim,- their use for multi-disciplinary design analysis.

Computerized Design of Low-noise Face-milled Spiral Bevel Gears

NASA Technical Reports Server (NTRS)

Litvin, Faydor L.; Zhang, YI; Handschuh, Robert F.

1994-01-01

An advanced design methodology is proposed for the face-milled spiral bevel gears with modified tooth surface geometry that provides a reduced level of noise and has a stabilized bearing contact. The approach is based on the local synthesis of the gear drive that provides the 'best' machine-tool settings. The theoretical aspects of the local synthesis approach are based on the application of a predesigned parabolic function for absorption of undesirable transmission errors caused by misalignment and the direct relations between principal curvatures and directions for mating surfaces. The meshing and contact of the gear drive is synthesized and analyzed by a computer program. The generation of gears with the proposed geometry design can be accomplished by application of existing equipment. A numerical example that illustrates the proposed theory is presented.

Computerized design of low-noise face-milled spiral bevel gears

NASA Astrophysics Data System (ADS)

Litvin, Faydor L.; Zhang, Yi; Handschuh, Robert F.

1994-08-01

An advanced design methodology is proposed for the face-milled spiral bevel gears with modified tooth surface geometry that provides a reduced level of noise and has a stabilized bearing contact. The approach is based on the local synthesis of the gear drive that provides the 'best' machine-tool settings. The theoretical aspects of the local synthesis approach are based on the application of a predesigned parabolic function for absorption of undesirable transmission errors caused by misalignment and the direct relations between principal curvatures and directions for mating surfaces. The meshing and contact of the gear drive is synthesized and analyzed by a computer program. The generation of gears with the proposed geometry design can be accomplished by application of existing equipment. A numerical example that illustrates the proposed theory is presented.

A simplified DEM-CFD approach for pebble bed reactor simulations

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

Li, Y.; Ji, W.

In pebble bed reactors (PBR's), the pebble flow and the coolant flow are coupled with each other through coolant-pebble interactions. Approaches with different fidelities have been proposed to simulate similar phenomena. Coupled Discrete Element Method-Computational Fluid Dynamics (DEM-CFD) approaches are widely studied and applied in these problems due to its good balance between efficiency and accuracy. In this work, based on the symmetry of the PBR geometry, a simplified 3D-DEM/2D-CFD approach is proposed to speed up the DEM-CFD simulation without significant loss of accuracy. Pebble flow is simulated by a full 3-D DEM, while the coolant flow field is calculatedmore » with a 2-D CFD simulation by averaging variables along the annular direction in the cylindrical geometry. Results show that this simplification can greatly enhance the efficiency for cylindrical core, which enables further inclusion of other physics such as thermal and neutronic effect in the multi-physics simulations for PBR's. (authors)« less

Anytime query-tuned kernel machine classifiers via Cholesky factorization

NASA Technical Reports Server (NTRS)

DeCoste, D.

2002-01-01

We recently demonstrated 2 to 64-fold query-time speedups of Support Vector Machine and Kernel Fisher classifiers via a new computational geometry method for anytime output bounds (DeCoste,2002). This new paper refines our approach in two key ways. First, we introduce a simple linear algebra formulation based on Cholesky factorization, yielding simpler equations and lower computational overhead. Second, this new formulation suggests new methods for achieving additional speedups, including tuning on query samples. We demonstrate effectiveness on benchmark datasets.

Aircraft Engine Noise Scattering By Fuselage and Wings: A Computational Approach

NASA Technical Reports Server (NTRS)

Stanescu, D.; Hussaini, M. Y.; Farassat, F.

2003-01-01

The paper presents a time-domain method for computation of sound radiation from aircraft engine sources to the far-field. The effects of nonuniform flow around the aircraft and scattering of sound by fuselage and wings are accounted for in the formulation. The approach is based on the discretization of the inviscid flow equations through a collocation form of the Discontinuous Galerkin spectral element method. An isoparametric representation of the underlying geometry is used in order to take full advantage of the spectral accuracy of the method. Large-scale computations are made possible by a parallel implementation based on message passing. Results obtained for radiation from an axisymmetric nacelle alone are compared with those obtained when the same nacelle is installed in a generic configuration, with and without a wing.

Aircraft Engine Noise Scattering by Fuselage and Wings: A Computational Approach

NASA Technical Reports Server (NTRS)

Stanescu, D.; Hussaini, M. Y.; Farassat, F.

2003-01-01

The paper presents a time-domain method for computation of sound radiation from aircraft engine sources to the far-field. The effects of nonuniform flow around the aircraft and scattering of sound by fuselage and wings are accounted for in the formulation. The approach is based on the discretization of the inviscid flow equations through a collocation form of the Discontinuous Galerkin spectral element method. An isoparametric representation of the underlying geometry is used in order to take full advantage of the spectral accuracy of the method. Large-scale computations are made possible by a parallel implementation based on message passing. Results obtained for radiation from an axisymmetric nacelle alone are compared with those obtained when the same nacelle is installed in a generic configuration, with and without a wing.

FIDDLE: A Computer Code for Finite Difference Development of Linear Elasticity in Generalized Curvilinear Coordinates

NASA Technical Reports Server (NTRS)

Kaul, Upender K.

2005-01-01

A three-dimensional numerical solver based on finite-difference solution of three-dimensional elastodynamic equations in generalized curvilinear coordinates has been developed and used to generate data such as radial and tangential stresses over various gear component geometries under rotation. The geometries considered are an annulus, a thin annular disk, and a thin solid disk. The solution is based on first principles and does not involve lumped parameter or distributed parameter systems approach. The elastodynamic equations in the velocity-stress formulation that are considered here have been used in the solution of problems of geophysics where non-rotating Cartesian grids are considered. For arbitrary geometries, these equations along with the appropriate boundary conditions have been cast in generalized curvilinear coordinates in the present study.

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.

Analysis of Tube Hydroforming by means of an Inverse Approach

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

Nguyen, Ba Nghiep; Johnson, Kenneth I.; Khaleel, Mohammad A.

2003-05-01

This paper presents a computational tool for the analysis of freely hydroformed tubes by means of an inverse approach. The formulation of the inverse method developed by Guo et al. is adopted and extended to the tube hydrofoming problems in which the initial geometry is a round tube submitted to hydraulic pressure and axial feed at the tube ends (end-feed). A simple criterion based on a forming limit diagram is used to predict the necking regions in the deformed workpiece. Although the developed computational tool is a stand-alone code, it has been linked to the Marc finite element code formore » meshing and visualization of results. The application of the inverse approach to tube hydroforming is illustrated through the analyses of the aluminum alloy AA6061-T4 seamless tubes under free hydroforming conditions. The results obtained are in good agreement with those issued from a direct incremental approach. However, the computational time in the inverse procedure is much less than that in the incremental method.« less

Interactive three-dimensional visualization and creation of geometries for Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Theis, C.; Buchegger, K. H.; Brugger, M.; Forkel-Wirth, D.; Roesler, S.; Vincke, H.

2006-06-01

The implementation of three-dimensional geometries for the simulation of radiation transport problems is a very time-consuming task. Each particle transport code supplies its own scripting language and syntax for creating the geometries. All of them are based on the Constructive Solid Geometry scheme requiring textual description. This makes the creation a tedious and error-prone task, which is especially hard to master for novice users. The Monte Carlo code FLUKA comes with built-in support for creating two-dimensional cross-sections through the geometry and FLUKACAD, a custom-built converter to the commercial Computer Aided Design package AutoCAD, exists for 3D visualization. For other codes, like MCNPX, a couple of different tools are available, but they are often specifically tailored to the particle transport code and its approach used for implementing geometries. Complex constructive solid modeling usually requires very fast and expensive special purpose hardware, which is not widely available. In this paper SimpleGeo is presented, which is an implementation of a generic versatile interactive geometry modeler using off-the-shelf hardware. It is running on Windows, with a Linux version currently under preparation. This paper describes its functionality, which allows for rapid interactive visualization as well as generation of three-dimensional geometries, and also discusses critical issues regarding common CAD systems.

A machine learning approach as a surrogate of finite element analysis-based inverse method to estimate the zero-pressure geometry of human thoracic aorta.

PubMed

Liang, Liang; Liu, Minliang; Martin, Caitlin; Sun, Wei

2018-05-09

Advances in structural finite element analysis (FEA) and medical imaging have made it possible to investigate the in vivo biomechanics of human organs such as blood vessels, for which organ geometries at the zero-pressure level need to be recovered. Although FEA-based inverse methods are available for zero-pressure geometry estimation, these methods typically require iterative computation, which are time-consuming and may be not suitable for time-sensitive clinical applications. In this study, by using machine learning (ML) techniques, we developed an ML model to estimate the zero-pressure geometry of human thoracic aorta given 2 pressurized geometries of the same patient at 2 different blood pressure levels. For the ML model development, a FEA-based method was used to generate a dataset of aorta geometries of 3125 virtual patients. The ML model, which was trained and tested on the dataset, is capable of recovering zero-pressure geometries consistent with those generated by the FEA-based method. Thus, this study demonstrates the feasibility and great potential of using ML techniques as a fast surrogate of FEA-based inverse methods to recover zero-pressure geometries of human organs. Copyright © 2018 John Wiley & Sons, Ltd.

Using 3D Computer Graphics Multimedia to Motivate Preservice Teachers' Learning of Geometry and Pedagogy

ERIC Educational Resources Information Center

Goodson-Espy, Tracy; Lynch-Davis, Kathleen; Schram, Pamela; Quickenton, Art

2010-01-01

This paper describes the genesis and purpose of our geometry methods course, focusing on a geometry-teaching technology we created using NVIDIA[R] Chameleon demonstration. This article presents examples from a sequence of lessons centered about a 3D computer graphics demonstration of the chameleon and its geometry. In addition, we present data…

A Geometry Based Infra-Structure for Computational Analysis and Design

NASA Technical Reports Server (NTRS)

Haimes, Robert

1998-01-01

The computational steps traditionally taken for most engineering analysis suites (computational fluid dynamics (CFD), structural analysis, heat transfer and etc.) are: (1) Surface Generation -- usually by employing a Computer Assisted Design (CAD) system; (2) Grid Generation -- preparing the volume for the simulation; (3) Flow Solver -- producing the results at the specified operational point; (4) Post-processing Visualization -- interactively attempting to understand the results. For structural analysis, integrated systems can be obtained from a number of commercial vendors. These vendors couple directly to a number of CAD systems and are executed from within the CAD Graphical User Interface (GUI). It should be noted that the structural analysis problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go to Initial Graphics Exchange Specification (IGES) or Standard Exchange Program (STEP) files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D data formats). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Specifically the problems with this procedure are:(1) File based -- Information flows from one step to the next via data files with formats specified for that procedure. File standards, when they exist, are wholly inadequate. For example, geometry from CAD systems (transmitted via IGES files) is defined as disjoint surfaces and curves (as well as masses of other information of no interest for the Grid Generator). This is particularly onerous for modern CAD systems based on solid modeling. The part was a proper solid and in the translation to IGES has lost this important characteristic. STEP is another standard for CAD data that exists and supports the concept of a solid. The problem with STEP is that a solid modeling geometry kernel is required to query and manipulate the data within this type of file. (2) 'Good' Geometry. A bottleneck in getting results from a solver is the construction of proper geometry to be fed to the grid generator. With 'good' geometry a grid can be constructed in tens of minutes (even with a complex configuration) using unstructured techniques. Adroit multi-block methods are not far behind. This means that a million node steady-state solution can be computed on the order of hours (using current high performance computers) starting from this 'good' geometry. Unfortunately, the geometry usually transmitted from the CAD system is not 'good' in the grid generator sense. The grid generator needs smooth closed solid geometry. It can take a week (or more) of interaction with the CAD output (sometimes by hand) before the process can begin. One way Communication. (3) One-way Communication -- All information travels on from one phase to the next. This makes procedures like node adaptation difficult when attempting to add or move nodes that sit on bounding surfaces (when the actual surface data has been lost after the grid generation phase). Until this process can be automated, more complex problems such as multi-disciplinary analysis or using the above procedure for design becomes prohibitive. There is also no way to easily deal with this system in a modular manner. One can only replace the grid generator, for example, if the software reads and writes the same files. Instead of the serial approach to analysis as described above, CAPRI takes a geometry centric approach. This makes the actual geometry (not a discretized version) accessible to all phases of the analysis. The connection to the geometry is made through an Application Programming Interface (API) and NOT a file system. This API isolates the top-level applications (grid generators, solvers and visualization components) from the geometry engine. Also this allows the replacement of one geometry kernel with another, without effecting these top-level applications. For example, if UniGraphics is used as the CAD package then Parasolid (UG's own geometry engine) can be used for all geometric queries so that no solid geometry information is lost in a translation. This is much better than STEP because when the data is queried, the same software is executed as used in the CAD system. Therefore, one analyzes the exact part that is in the CAD system. CAPRI uses the same idea as the commercial structural analysis codes but does not specify control. Software components of the CAD system are used, but the analysis suite, not the CAD operator, specifies the control of the software session. This also means that the license issues (may be) minimized and individuals need not have to know how to operate a CAD system in order to run the suite.

Comparison of algebraic and analytical approaches to the formulation of the statistical model-based reconstruction problem for X-ray computed tomography.

PubMed

Cierniak, Robert; Lorent, Anna

2016-09-01

The main aim of this paper is to investigate properties of our originally formulated statistical model-based iterative approach applied to the image reconstruction from projections problem which are related to its conditioning, and, in this manner, to prove a superiority of this approach over ones recently used by other authors. The reconstruction algorithm based on this conception uses a maximum likelihood estimation with an objective adjusted to the probability distribution of measured signals obtained from an X-ray computed tomography system with parallel beam geometry. The analysis and experimental results presented here show that our analytical approach outperforms the referential algebraic methodology which is explored widely in the literature and exploited in various commercial implementations. Copyright © 2016 Elsevier Ltd. All rights reserved.

Shuttle Debris Impact Tool Assessment Using the Modern Design of Experiments

NASA Technical Reports Server (NTRS)

DeLoach, R.; Rayos, E. M.; Campbell, C. H.; Rickman, S. L.

2006-01-01

Computational tools have been developed to estimate thermal and mechanical reentry loads experienced by the Space Shuttle Orbiter as the result of cavities in the Thermal Protection System (TPS). Such cavities can be caused by impact from ice or insulating foam debris shed from the External Tank (ET) on liftoff. The reentry loads depend on cavity geometry and certain Shuttle state variables, among other factors. Certain simplifying assumptions have been made in the tool development about the cavity geometry variables. For example, the cavities are all modeled as shoeboxes , with rectangular cross-sections and planar walls. So an actual cavity is typically approximated with an idealized cavity described in terms of its length, width, and depth, as well as its entry angle, exit angle, and side angles (assumed to be the same for both sides). As part of a comprehensive assessment of the uncertainty in reentry loads estimated by the debris impact assessment tools, an effort has been initiated to quantify the component of the uncertainty that is due to imperfect geometry specifications for the debris impact cavities. The approach is to compute predicted loads for a set of geometry factor combinations sufficient to develop polynomial approximations to the complex, nonparametric underlying computational models. Such polynomial models are continuous and feature estimable, continuous derivatives, conditions that facilitate the propagation of independent variable errors. As an additional benefit, once the polynomial models have been developed, they require fewer computational resources to execute than the underlying finite element and computational fluid dynamics codes, and can generate reentry loads estimates in significantly less time. This provides a practical screening capability, in which a large number of debris impact cavities can be quickly classified either as harmless, or subject to additional analysis with the more comprehensive underlying computational tools. The polynomial models also provide useful insights into the sensitivity of reentry loads to various cavity geometry variables, and reveal complex interactions among those variables that indicate how the sensitivity of one variable depends on the level of one or more other variables. For example, the effect of cavity length on certain reentry loads depends on the depth of the cavity. Such interactions are clearly displayed in the polynomial response models.

Differential geometry based solvation model I: Eulerian formulation

NASA Astrophysics Data System (ADS)

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-11-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the solvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By optimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second-order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature.

Differential geometry based solvation model I: Eulerian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the salvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By minimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature. PMID:20938489

Uncertainty Estimation in Elastic Full Waveform Inversion by Utilising the Hessian Matrix

NASA Astrophysics Data System (ADS)

Hagen, V. S.; Arntsen, B.; Raknes, E. B.

2017-12-01

Elastic Full Waveform Inversion (EFWI) is a computationally intensive iterative method for estimating elastic model parameters. A key element of EFWI is the numerical solution of the elastic wave equation which lies as a foundation to quantify the mismatch between synthetic (modelled) and true (real) measured seismic data. The misfit between the modelled and true receiver data is used to update the parameter model to yield a better fit between the modelled and true receiver signal. A common approach to the EFWI model update problem is to use a conjugate gradient search method. In this approach the resolution and cross-coupling for the estimated parameter update can be found by computing the full Hessian matrix. Resolution of the estimated model parameters depend on the chosen parametrisation, acquisition geometry, and temporal frequency range. Although some understanding has been gained, it is still not clear which elastic parameters can be reliably estimated under which conditions. With few exceptions, previous analyses have been based on arguments using radiation pattern analysis. We use the known adjoint-state technique with an expansion to compute the Hessian acting on a model perturbation to conduct our study. The Hessian is used to infer parameter resolution and cross-coupling for different selections of models, acquisition geometries, and data types, including streamer and ocean bottom seismic recordings. Information about the model uncertainty is obtained from the exact Hessian, and is essential when evaluating the quality of estimated parameters due to the strong influence of source-receiver geometry and frequency content. Investigation is done on both a homogeneous model and the Gullfaks model where we illustrate the influence of offset on parameter resolution and cross-coupling as a way of estimating uncertainty.

Approach to solution of coupled heat transfer problem on the surface of hypersonic vehicle of arbitrary shape

NASA Astrophysics Data System (ADS)

Bocharov, A. N.; Bityurin, V. A.; Golovin, N. N.; Evstigneev, N. M.; Petrovskiy, V. P.; Ryabkov, O. I.; Teplyakov, I. O.; Shustov, A. A.; Solomonov, Yu S.; Fortov, V. E.

2016-11-01

In this paper, an approach to solve conjugate heat- and mass-transfer problems is considered to be applied to hypersonic vehicle surface of arbitrary shape. The approach under developing should satisfy the following demands. (i) The surface of the body of interest may have arbitrary geometrical shape. (ii) The shape of the body can change during calculation. (iii) The flight characteristics may vary in a wide range, specifically flight altitude, free-stream Mach number, angle-of-attack, etc. (iv) The approach should be realized with using the high-performance-computing (HPC) technologies. The approach is based on coupled solution of 3D unsteady hypersonic flow equations and 3D unsteady heat conductance problem for the thick wall. Iterative process is applied to account for ablation of wall material and, consequently, mass injection from the surface and changes in the surface shape. While iterations, unstructured computational grids both in the flow region and within the wall interior are adapted to the current geometry and flow conditions. The flow computations are done on HPC platform and are most time-consuming part of the whole problem, while heat conductance problem can be solved on many kinds of computers.

Endpoint-based parallel data processing with non-blocking collective instructions in a parallel active messaging interface of a parallel computer

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

Archer, Charles J; Blocksome, Michael A; Cernohous, Bob R

Methods, apparatuses, and computer program products for endpoint-based parallel data processing with non-blocking collective instructions in a parallel active messaging interface (`PAMI`) of a parallel computer are provided. Embodiments include establishing by a parallel application a data communications geometry, the geometry specifying a set of endpoints that are used in collective operations of the PAMI, including associating with the geometry a list of collective algorithms valid for use with the endpoints of the geometry. Embodiments also include registering in each endpoint in the geometry a dispatch callback function for a collective operation and executing without blocking, through a single onemore » of the endpoints in the geometry, an instruction for the collective operation.« less

Mesoscopic model for filament orientation in growing actin networks: the role of obstacle geometry

NASA Astrophysics Data System (ADS)

Weichsel, Julian; Schwarz, Ulrich S.

2013-03-01

Propulsion by growing actin networks is a universal mechanism used in many different biological systems, ranging from the sheet-like lamellipodium of crawling animal cells to the actin comet tails induced by certain bacteria and viruses in order to move within their host cells. Although the core molecular machinery for actin network growth is well preserved in all of these cases, the geometry of the propelled obstacle varies considerably. During recent years, filament orientation distribution has emerged as an important observable characterizing the structure and dynamical state of the growing network. Here we derive several continuum equations for the orientation distribution of filaments growing behind stiff obstacles of various shapes and validate the predicted steady state orientation patterns by stochastic computer simulations based on discrete filaments. We use an ordinary differential equation approach to demonstrate that for flat obstacles of finite size, two fundamentally different orientation patterns peaked at either ±35° or +70°/0°/ - 70° exhibit mutually exclusive stability, in agreement with earlier results for flat obstacles of very large lateral extension. We calculate and validate phase diagrams as a function of model parameters and show how this approach can be extended to obstacles with piecewise straight contours. For curved obstacles, we arrive at a partial differential equation in the continuum limit, which again is in good agreement with the computer simulations. In all cases, we can identify the same two fundamentally different orientation patterns, but only within an appropriate reference frame, which is adjusted to the local orientation of the obstacle contour. Our results suggest that two fundamentally different network architectures compete with each other in growing actin networks, irrespective of obstacle geometry, and clarify how simulated and electron tomography data have to be analyzed for non-flat obstacle geometries.

Analytical modeling of the structureborne noise path on a small twin-engine aircraft

NASA Technical Reports Server (NTRS)

Cole, J. E., III; Stokes, A. Westagard; Garrelick, J. M.; Martini, K. F.

1988-01-01

The structureborne noise path of a six passenger twin-engine aircraft is analyzed. Models of the wing and fuselage structures as well as the interior acoustic space of the cabin are developed and used to evaluate sensitivity to structural and acoustic parameters. Different modeling approaches are used to examine aspects of the structureborne path. These approaches are guided by a number of considerations including the geometry of the structures, the frequency range of interest, and the tractability of the computations. Results of these approaches are compared with experimental data.

Optimizing pKa computation in proteins with pH adapted conformations.

PubMed

Kieseritzky, Gernot; Knapp, Ernst-Walter

2008-05-15

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

Examining Gender DIF on a Multiple-Choice Test of Mathematics: A Confirmatory Approach.

ERIC Educational Resources Information Center

Ryan, Katherine E.; Fan, Meichu

1996-01-01

Results for 3,244 female and 3,033 male junior high school students from the Second International Mathematics Study show that applied items in algebra, geometry, and computation were easier for males but arithmetic items were differentially easier for females. Implications of these findings for assessment and instruction are discussed. (SLD)

Approximate analysis of thermal convection in a crystal-growth cell for Spacelab 3

NASA Technical Reports Server (NTRS)

Dressler, R. F.

1982-01-01

The transient and steady thermal convection in microgravity is described. The approach is applicable to many three dimensional flows in containers of various shapes with various thermal gradients imposed. The method employs known analytical solutions to two dimensional thermal flows in simpler geometries, and does not require recourse to numerical calculations by computer.

FRAC-IN-THE-BOX utilization

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

Collins, D.G.; West, J.T.

FRAC-IN-THE-BOX is a computer code developed to calculate the fractions of rectangular parallelepiped mesh cell volumes that are intersected by combinatorial geometry type zones. The geometry description used in the code is a subset of the combinatorial geometry used in SABRINA. The input file may be read into SABRINA and three dimensional plots made of the input geometry. The volume fractions for those portions of the geometry that are too complicated to describe with the geometry routines provided in FRAC-IN-THE-BOX may be calculated in SABRINA and merged with the volume fractions computed for the remainder of the geometry. 21 figs.,more » 1 tab.« less

Development and Verification of Body Armor Target Geometry Created Using Computed Tomography Scans

DTIC Science & Technology

2017-07-13

designated by other authorized documents. Citation of manufacturer’s or trade names does not constitute an official endorsement or approval of...modeling consisted of manual measurement of armor systems and translating those measurements to computer-aided design geometry, which can be tedious and...computer-aided design (CAD) human geometry model (referred to throughout as ORCA man) that is used in the Operational Requirement-based Casualty Assessment

Estimations of global warming potentials from computational chemistry calculations for CH(2)F(2) and other fluorinated methyl species verified by comparison to experiment.

PubMed

Blowers, Paul; Hollingshead, Kyle

2009-05-21

In this work, the global warming potential (GWP) of methylene fluoride (CH(2)F(2)), or HFC-32, is estimated through computational chemistry methods. We find our computational chemistry approach reproduces well all phenomena important for predicting global warming potentials. Geometries predicted using the B3LYP/6-311g** method were in good agreement with experiment, although some other computational methods performed slightly better. Frequencies needed for both partition function calculations in transition-state theory and infrared intensities needed for radiative forcing estimates agreed well with experiment compared to other computational methods. A modified CBS-RAD method used to obtain energies led to superior results to all other previous heat of reaction estimates and most barrier height calculations when the B3LYP/6-311g** optimized geometry was used as the base structure. Use of the small-curvature tunneling correction and a hindered rotor treatment where appropriate led to accurate reaction rate constants and radiative forcing estimates without requiring any experimental data. Atmospheric lifetimes from theory at 277 K were indistinguishable from experimental results, as were the final global warming potentials compared to experiment. This is the first time entirely computational methods have been applied to estimate a global warming potential for a chemical, and we have found the approach to be robust, inexpensive, and accurate compared to prior experimental results. This methodology was subsequently used to estimate GWPs for three additional species [methane (CH(4)); fluoromethane (CH(3)F), or HFC-41; and fluoroform (CHF(3)), or HFC-23], where estimations also compare favorably to experimental values.

Optimum structural sizing of conventional cantilever and joined wing configurations using equivalent beam models

NASA Technical Reports Server (NTRS)

Hajela, P.; Chen, J. L.

1986-01-01

The present paper describes an approach for the optimum sizing of single and joined wing structures that is based on representing the built-up finite element model of the structure by an equivalent beam model. The low order beam model is computationally more efficient in an environment that requires repetitive analysis of several trial designs. The design procedure is implemented in a computer program that requires geometry and loading data typically available from an aerodynamic synthesis program, to create the finite element model of the lifting surface and an equivalent beam model. A fully stressed design procedure is used to obtain rapid estimates of the optimum structural weight for the beam model for a given geometry, and a qualitative description of the material distribution over the wing structure. The synthesis procedure is demonstrated for representative single wing and joined wing structures.

Hybrid, experimental and computational, investigation of mechanical components

NASA Astrophysics Data System (ADS)

Furlong, Cosme; Pryputniewicz, Ryszard J.

1996-07-01

Computational and experimental methodologies have unique features for the analysis and solution of a wide variety of engineering problems. Computations provide results that depend on selection of input parameters such as geometry, material constants, and boundary conditions which, for correct modeling purposes, have to be appropriately chosen. In addition, it is relatively easy to modify the input parameters in order to computationally investigate different conditions. Experiments provide solutions which characterize the actual behavior of the object of interest subjected to specific operating conditions. However, it is impractical to experimentally perform parametric investigations. This paper discusses the use of a hybrid, computational and experimental, approach for study and optimization of mechanical components. Computational techniques are used for modeling the behavior of the object of interest while it is experimentally tested using noninvasive optical techniques. Comparisons are performed through a fringe predictor program used to facilitate the correlation between both techniques. In addition, experimentally obtained quantitative information, such as displacements and shape, can be applied in the computational model in order to improve this correlation. The result is a validated computational model that can be used for performing quantitative analyses and structural optimization. Practical application of the hybrid approach is illustrated with a representative example which demonstrates the viability of the approach as an engineering tool for structural analysis and optimization.

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.

Endpoint-based parallel data processing with non-blocking collective instructions in a parallel active messaging interface of a parallel computer

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

Archer, Charles J; Blocksome, Michael A; Cernohous, Bob R

Endpoint-based parallel data processing with non-blocking collective instructions in a PAMI of a parallel computer is disclosed. The PAMI is composed of data communications endpoints, each including a specification of data communications parameters for a thread of execution on a compute node, including specifications of a client, a context, and a task. The compute nodes are coupled for data communications through the PAMI. The parallel application establishes a data communications geometry specifying a set of endpoints that are used in collective operations of the PAMI by associating with the geometry a list of collective algorithms valid for use with themore » endpoints of the geometry; registering in each endpoint in the geometry a dispatch callback function for a collective operation; and executing without blocking, through a single one of the endpoints in the geometry, an instruction for the collective operation.« less

Aerodynamic analysis for aircraft with nacelles, pylons, and winglets at transonic speeds

NASA Technical Reports Server (NTRS)

Boppe, Charles W.

1987-01-01

A computational method has been developed to provide an analysis for complex realistic aircraft configurations at transonic speeds. Wing-fuselage configurations with various combinations of pods, pylons, nacelles, and winglets can be analyzed along with simpler shapes such as airfoils, isolated wings, and isolated bodies. The flexibility required for the treatment of such diverse geometries is obtained by using a multiple nested grid approach in the finite-difference relaxation scheme. Aircraft components (and their grid systems) can be added or removed as required. As a result, the computational method can be used in the same manner as a wind tunnel to study high-speed aerodynamic interference effects. The multiple grid approach also provides high boundary point density/cost ratio. High resolution pressure distributions can be obtained. Computed results are correlated with wind tunnel and flight data using four different transport configurations. Experimental/computational component interference effects are included for cases where data are available. The computer code used for these comparisons is described in the appendices.

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

Kieselmann, J; Bartzsch, S; Oelfke, U

Purpose: Microbeam Radiation Therapy is a preclinical method in radiation oncology that modulates radiation fields on a micrometre scale. Dose calculation is challenging due to arising dose gradients and therapeutically important dose ranges. Monte Carlo (MC) simulations, often used as gold standard, are computationally expensive and hence too slow for the optimisation of treatment parameters in future clinical applications. On the other hand, conventional kernel based dose calculation leads to inaccurate results close to material interfaces. The purpose of this work is to overcome these inaccuracies while keeping computation times low. Methods: A point kernel superposition algorithm is modified tomore » account for tissue inhomogeneities. Instead of conventional ray tracing approaches, methods from differential geometry are applied and the space around the primary photon interaction is locally warped. The performance of this approach is compared to MC simulations and a simple convolution algorithm (CA) for two different phantoms and photon spectra. Results: While peak doses of all dose calculation methods agreed within less than 4% deviations, the proposed approach surpassed a simple convolution algorithm in accuracy by a factor of up to 3 in the scatter dose. In a treatment geometry similar to possible future clinical situations differences between Monte Carlo and the differential geometry algorithm were less than 3%. At the same time the calculation time did not exceed 15 minutes. Conclusion: With the developed method it was possible to improve the dose calculation based on the CA method with respect to accuracy especially at sharp tissue boundaries. While the calculation is more extensive than for the CA method and depends on field size, the typical calculation time for a 20×20 mm{sup 2} field on a 3.4 GHz and 8 GByte RAM processor remained below 15 minutes. Parallelisation and optimisation of the algorithm could lead to further significant calculation time reductions.« less

Intrinsic map dynamics exploration for uncharted effective free-energy landscapes

PubMed Central

Covino, Roberto; Coifman, Ronald R.; Gear, C. William; Georgiou, Anastasia S.; Kevrekidis, Ioannis G.

2017-01-01

We describe and implement a computer-assisted approach for accelerating the exploration of uncharted effective free-energy surfaces (FESs). More generally, the aim is the extraction of coarse-grained, macroscopic information from stochastic or atomistic simulations, such as molecular dynamics (MD). The approach functionally links the MD simulator with nonlinear manifold learning techniques. The added value comes from biasing the simulator toward unexplored phase-space regions by exploiting the smoothness of the gradually revealed intrinsic low-dimensional geometry of the FES. PMID:28634293

A Simple and Efficient Computational Approach to Chafed Cable Time-Domain Reflectometry Signature Prediction

NASA Technical Reports Server (NTRS)

Kowalski, Marc Edward

2009-01-01

A method for the prediction of time-domain signatures of chafed coaxial cables is presented. The method is quasi-static in nature, and is thus efficient enough to be included in inference and inversion routines. Unlike previous models proposed, no restriction on the geometry or size of the chafe is required in the present approach. The model is validated and its speed is illustrated via comparison to simulations from a commercial, three-dimensional electromagnetic simulator.

The Heats of Formation of GaCl3 and its Fragments

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

1998-01-01

The heats of formation of GaC13 and its fragments are computed. The geometries and frequencies are obtained at the B3LYP level. The CCSD(T) approach is used to solve the correlation problem. The effect of Ga 3d correlation is studied, and found to affect the bond energies by up to 1 kcal/mol. Both basis set extrapolation and bond functions are considered as ways to approach the basis set limit. Spin-orbit and scalar relativistic effects are also considered.

Algebraic geometry and Bethe ansatz. Part I. The quotient ring for BAE

NASA Astrophysics Data System (ADS)

Jiang, Yunfeng; Zhang, Yang

2018-03-01

In this paper and upcoming ones, we initiate a systematic study of Bethe ansatz equations for integrable models by modern computational algebraic geometry. We show that algebraic geometry provides a natural mathematical language and powerful tools for understanding the structure of solution space of Bethe ansatz equations. In particular, we find novel efficient methods to count the number of solutions of Bethe ansatz equations based on Gröbner basis and quotient ring. We also develop analytical approach based on companion matrix to perform the sum of on-shell quantities over all physical solutions without solving Bethe ansatz equations explicitly. To demonstrate the power of our method, we revisit the completeness problem of Bethe ansatz of Heisenberg spin chain, and calculate the sum rules of OPE coefficients in planar N=4 super-Yang-Mills theory.

Aircraft Engine Noise Scattering by Fuselage and Wings: A Computational Approach

NASA Technical Reports Server (NTRS)

Farassat, F.; Stanescu, D.; Hussaini, M. Y.

2003-01-01

The paper presents a time-domain method for computation of sound radiation from aircraft engine sources to the far field. The effects of non-uniform flow around the aircraft and scattering of sound by fuselage and wings are accounted for in the formulation. The approach is based on the discretization of the inviscid flow equations through a collocation form of the discontinuous Galerkin spectral element method. An isoparametric representation of the underlying geometry is used in order to take full advantage of the spectral accuracy of the method. Large-scale computations are made possible by a parallel implementation based on message passing. Results obtained for radiation from an axisymmetric nacelle alone are compared with those obtained when the same nacelle is installed in a generic configuration, with and without a wing. 0 2002 Elsevier Science Ltd. All rights reserved.

Real-time seismic monitoring and functionality assessment of a building

USGS Publications Warehouse

Celebi, M.; ,

2005-01-01

This paper presents recent developments and approaches (using GPS technology and real-time double-integration) to obtain displacements and, in turn, drift ratios, in real-time or near real-time to meet the needs of the engineering and user community in seismic monitoring and assessing the functionality and damage condition of structures. Drift ratios computed in near real-time allow technical assessment of the damage condition of a building. Relevant parameters, such as the type of connections and story structural characteristics (including geometry) are used in computing drifts corresponding to several pre-selected threshold stages of damage. Thus, drift ratios determined from real-time monitoring can be compared to pre-computed threshold drift ratios. The approaches described herein can be used for performance evaluation of structures and can be considered as building health-monitoring applications.

Recent advances to obtain real - Time displacements for engineering applications

USGS Publications Warehouse

Celebi, M.

2005-01-01

This paper presents recent developments and approaches (using GPS technology and real-time double-integration) to obtain displacements and, in turn, drift ratios, in real-time or near real-time to meet the needs of the engineering and user community in seismic monitoring and assessing the functionality and damage condition of structures. Drift ratios computed in near real-time allow technical assessment of the damage condition of a building. Relevant parameters, such as the type of connections and story structural characteristics (including geometry) are used in computing drifts corresponding to several pre-selected threshold stages of damage. Thus, drift ratios determined from real-time monitoring can be compared to pre-computed threshold drift ratios. The approaches described herein can be used for performance evaluation of structures and can be considered as building health-monitoring applications.

Estimation of computed tomography dose index in cone beam computed tomography: MOSFET measurements and Monte Carlo simulations.

PubMed

Kim, Sangroh; Yoshizumi, Terry; Toncheva, Greta; Yoo, Sua; Yin, Fang-Fang; Frush, Donald

2010-05-01

To address the lack of accurate dose estimation method in cone beam computed tomography (CBCT), we performed point dose metal oxide semiconductor field-effect transistor (MOSFET) measurements and Monte Carlo (MC) simulations. A Varian On-Board Imager (OBI) was employed to measure point doses in the polymethyl methacrylate (PMMA) CT phantoms with MOSFETs for standard and low dose modes. A MC model of the OBI x-ray tube was developed using BEAMnrc/EGSnrc MC system and validated by the half value layer, x-ray spectrum and lateral and depth dose profiles. We compared the weighted computed tomography dose index (CTDIw) between MOSFET measurements and MC simulations. The CTDIw was found to be 8.39 cGy for the head scan and 4.58 cGy for the body scan from the MOSFET measurements in standard dose mode, and 1.89 cGy for the head and 1.11 cGy for the body in low dose mode, respectively. The CTDIw from MC compared well to the MOSFET measurements within 5% differences. In conclusion, a MC model for Varian CBCT has been established and this approach may be easily extended from the CBCT geometry to multi-detector CT geometry.

A geometry package for generation of input data for a three-dimensional potential-flow program

NASA Technical Reports Server (NTRS)

Halsey, N. D.; Hess, J. L.

1978-01-01

The preparation of geometric data for input to three-dimensional potential flow programs was automated and simplified by a geometry package incorporated into the NASA Langley version of the 3-D lifting potential flow program. Input to the computer program for the geometry package consists of a very sparse set of coordinate data, often with an order of magnitude of fewer points than required for the actual potential flow calculations. Isolated components, such as wings, fuselages, etc. are paneled automatically, using one of several possible element distribution algorithms. Curves of intersection between components are calculated, using a hybrid curve-fit/surface-fit approach. Intersecting components are repaneled so that adjacent elements on either side of the intersection curves line up in a satisfactory manner for the potential-flow calculations. Many cases may be run completely (from input, through the geometry package, and through the flow calculations) without interruption. Use of the package significantly reduces the time and expense involved in making three-dimensional potential flow calculations.

Methods for Computationally Efficient Structured CFD Simulations of Complex Turbomachinery Flows

NASA Technical Reports Server (NTRS)

Herrick, Gregory P.; Chen, Jen-Ping

2012-01-01

This research presents more efficient computational methods by which to perform multi-block structured Computational Fluid Dynamics (CFD) simulations of turbomachinery, thus facilitating higher-fidelity solutions of complicated geometries and their associated flows. This computational framework offers flexibility in allocating resources to balance process count and wall-clock computation time, while facilitating research interests of simulating axial compressor stall inception with more complete gridding of the flow passages and rotor tip clearance regions than is typically practiced with structured codes. The paradigm presented herein facilitates CFD simulation of previously impractical geometries and flows. These methods are validated and demonstrate improved computational efficiency when applied to complicated geometries and flows.

Blood Pump Development Using Rocket Engine Flow Simulation Technology

NASA Technical Reports Server (NTRS)

Kwak, Dochan; Kiris, Cetin

2001-01-01

This paper reports the progress made towards developing complete blood flow simulation capability in humans, especially in the presence of artificial devices such as valves and ventricular assist devices. Devices modeling poses unique challenges different from computing the blood flow in natural hearts and arteries. There are many elements needed to quantify the flow in these devices such as flow solvers, geometry modeling including flexible walls, moving boundary procedures and physiological characterization of blood. As a first step, computational technology developed for aerospace applications was extended to the analysis and development of a ventricular assist device (VAD), i.e., a blood pump. The blood flow in a VAD is practically incompressible and Newtonian, and thus an incompressible Navier-Stokes solution procedure can be applied. A primitive variable formulation is used in conjunction with the overset grid approach to handle complex moving geometry. The primary purpose of developing the incompressible flow analysis capability was to quantify the flow in advanced turbopump for space propulsion system. The same procedure has been extended to the development of NASA-DeBakey VAD that is based on an axial blood pump. Due to massive computing requirements, high-end computing is necessary for simulating three-dimensional flow in these pumps. Computational, experimental, and clinical results are presented.

Numerical Simulation Of Cutting Of Gear Teeth

NASA Technical Reports Server (NTRS)

Oswald, Fred B.; Huston, Ronald L.; Mavriplis, Dimitrios

1994-01-01

Shapes of gear teeth produced by gear cutters of specified shape simulated computationally, according to approach based on principles of differential geometry. Results of computer simulation displayed as computer graphics and/or used in analyses of design, manufacturing, and performance of gears. Applicable to both standard and non-standard gear-tooth forms. Accelerates and facilitates analysis of alternative designs of gears and cutters. Simulation extended to study generation of surfaces other than gears. Applied to cams, bearings, and surfaces of arbitrary rolling elements as well as to gears. Possible to develop analogous procedures for simulating manufacture of skin surfaces like automobile fenders, airfoils, and ship hulls.

Computer system for definition of the quantitative geometry of musculature from CT images.

PubMed

Daniel, Matej; Iglic, Ales; Kralj-Iglic, Veronika; Konvicková, Svatava

2005-02-01

The computer system for quantitative determination of musculoskeletal geometry from computer tomography (CT) images has been developed. The computer system processes series of CT images to obtain three-dimensional (3D) model of bony structures where the effective muscle fibres can be interactively defined. Presented computer system has flexible modular structure and is suitable also for educational purposes.

The National Shipbuilding Research Program. Photogrammetric Dimensioning of Distributive Systems Models. Phase 1

DTIC Science & Technology

1978-08-01

21- accepts piping geometry as one of its basic inputs; whether this geometry comes from arrangement drawings or models is of no real consequence. c ... computer . Geometric data is taken from the catalogue and automatically merged with the piping geometry data. Also, fitting orientation is automatically...systems require a number of data manipulation routines to convert raw digitized data into logical pipe geometry acceptable to a computer -aided piping design

New technologies for advanced three-dimensional optimum shape design in aeronautics

NASA Astrophysics Data System (ADS)

Dervieux, Alain; Lanteri, Stéphane; Malé, Jean-Michel; Marco, Nathalie; Rostaing-Schmidt, Nicole; Stoufflet, Bruno

1999-05-01

The analysis of complex flows around realistic aircraft geometries is becoming more and more predictive. In order to obtain this result, the complexity of flow analysis codes has been constantly increasing, involving more refined fluid models and sophisticated numerical methods. These codes can only run on top computers, exhausting their memory and CPU capabilities. It is, therefore, difficult to introduce best analysis codes in a shape optimization loop: most previous works in the optimum shape design field used only simplified analysis codes. Moreover, as the most popular optimization methods are the gradient-based ones, the more complex the flow solver, the more difficult it is to compute the sensitivity code. However, emerging technologies are contributing to make such an ambitious project, of including a state-of-the-art flow analysis code into an optimisation loop, feasible. Among those technologies, there are three important issues that this paper wishes to address: shape parametrization, automated differentiation and parallel computing. Shape parametrization allows faster optimization by reducing the number of design variable; in this work, it relies on a hierarchical multilevel approach. The sensitivity code can be obtained using automated differentiation. The automated approach is based on software manipulation tools, which allow the differentiation to be quick and the resulting differentiated code to be rather fast and reliable. In addition, the parallel algorithms implemented in this work allow the resulting optimization software to run on increasingly larger geometries. Copyright

Collar grids for intersecting geometric components within the Chimera overlapped grid scheme

NASA Technical Reports Server (NTRS)

Parks, Steven J.; Buning, Pieter G.; Chan, William M.; Steger, Joseph L.

1991-01-01

A method for overcoming problems with using the Chimera overset grid scheme in the region of intersecting geometry components is presented. A 'collar grid' resolves the intersection region and provides communication between the component grids. This approach is validated by comparing computed and experimental data for a flow about a wing/body configuration. Application of the collar grid scheme to the Orbiter fuselage and vertical tail intersection in a computation of the full Space Shuttle launch vehicle demonstrates its usefulness for simulation of flow about complex aerospace vehicles.

TESS

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

Dmitriy Morozov, Tom Peterka

2014-07-29

Computing a Voronoi or Delaunay tessellation from a set of points is a core part of the analysis of many simulated and measured datasets. As the scale of simulations and observations surpasses billions of particles, a distributed-memory scalable parallel algorithm is the only feasible approach. The primary contribution of this software is a distributed-memory parallel Delaunay and Voronoi tessellation algorithm based on existing serial computational geometry libraries that automatically determines which neighbor points need to be exchanged among the subdomains of a spatial decomposition. Other contributions include the addition of periodic and wall boundary conditions.

Transonic Navier-Stokes computations of strake-generated vortex interactions for a fighter-like configuration

NASA Technical Reports Server (NTRS)

Reznick, Steve

1988-01-01

Transonic Euler/Navier-Stokes computations are accomplished for wing-body flow fields using a computer program called Transonic Navier-Stokes (TNS). The wing-body grids are generated using a program called ZONER, which subdivides a coarse grid about a fighter-like aircraft configuration into smaller zones, which are tailored to local grid requirements. These zones can be either finely clustered for capture of viscous effects, or coarsely clustered for inviscid portions of the flow field. Different equation sets may be solved in the different zone types. This modular approach also affords the opportunity to modify a local region of the grid without recomputing the global grid. This capability speeds up the design optimization process when quick modifications to the geometry definition are desired. The solution algorithm embodied in TNS is implicit, and is capable of capturing pressure gradients associated with shocks. The algebraic turbulence model employed has proven adequate for viscous interactions with moderate separation. Results confirm that the TNS program can successfully be used to simulate transonic viscous flows about complicated 3-D geometries.

Introduction. Computational aerodynamics.

PubMed

Tucker, Paul G

2007-10-15

The wide range of uses of computational fluid dynamics (CFD) for aircraft design is discussed along with its role in dealing with the environmental impact of flight. Enabling technologies, such as grid generation and turbulence models, are also considered along with flow/turbulence control. The large eddy simulation, Reynolds-averaged Navier-Stokes and hybrid turbulence modelling approaches are contrasted. The CFD prediction of numerous jet configurations occurring in aerospace are discussed along with aeroelasticity for aeroengine and external aerodynamics, design optimization, unsteady flow modelling and aeroengine internal and external flows. It is concluded that there is a lack of detailed measurements (for both canonical and complex geometry flows) to provide validation and even, in some cases, basic understanding of flow physics. Not surprisingly, turbulence modelling is still the weak link along with, as ever, a pressing need for improved (in terms of robustness, speed and accuracy) solver technology, grid generation and geometry handling. Hence, CFD, as a truly predictive and creative design tool, seems a long way off. Meanwhile, extreme practitioner expertise is still required and the triad of computation, measurement and analytic solution must be judiciously used.

Long Penetration Mode Counterflowing Jets for Supersonic Slender Configurations - A Numerical Study

NASA Technical Reports Server (NTRS)

Venkatachari, Balaji Shankar; Cheng, Gary; Chang, Chau-Layn; Zichettello, Benjamin; Bilyeu, David L.

2013-01-01

A novel approach of using counterflowing jets positioned strategically on the aircraft and exploiting its long penetration mode (LPM) of interaction towards sonic-boom mitigation forms the motivation for this study. Given that most previous studies on the counterflowing LPM jet have all been on blunt bodies and at high supersonic or hypersonic flow conditions, exploring the feasibility to obtain a LPM jet issuing from a slender body against low supersonic freestream conditions is the main focus of this study. Computational fluid dynamics computations of axisymmetric models (cone-cylinder and quartic geometry), of relevance to NASA's High Speed project, are carried out using the space-time conservation element solution element viscous flow solver with unstructured meshes. A systematic parametric study is conducted to determine the optimum combination of counterflowing jet size, mass flow rate, and nozzle geometry for obtaining LPM jets. Details from these computations will be used to assess the potential of the LPM counterflowing supersonic jet as a means of active flow control for enabling supersonic flight over land and to establish the knowledge base for possible future implementation of such technologies.

Finite difference computation of Casimir forces

NASA Astrophysics Data System (ADS)

Pinto, Fabrizio

2016-09-01

In this Invited paper, we begin by a historical introduction to provide a motivation for the classical problems of interatomic force computation and associated challenges. This analysis will lead us from early theoretical and experimental accomplishments to the integration of these fascinating interactions into the operation of realistic, next-generation micro- and nanodevices both for the advanced metrology of fundamental physical processes and in breakthrough industrial applications. Among several powerful strategies enabling vastly enhanced performance and entirely novel technological capabilities, we shall specifically consider Casimir force time-modulation and the adoption of non-trivial geometries. As to the former, the ability to alter the magnitude and sign of the Casimir force will be recognized as a crucial principle to implement thermodynamical nano-engines. As to the latter, we shall first briefly review various reported computational approaches. We shall then discuss the game-changing discovery, in the last decade, that standard methods of numerical classical electromagnetism can be retooled to formulate the problem of Casimir force computation in arbitrary geometries. This remarkable development will be practically illustrated by showing that such an apparently elementary method as standard finite-differencing can be successfully employed to numerically recover results known from the Lifshitz theory of dispersion forces in the case of interacting parallel-plane slabs. Other geometries will be also be explored and consideration given to the potential of non-standard finite-difference methods. Finally, we shall introduce problems at the computational frontier, such as those including membranes deformed by Casimir forces and the effects of anisotropic materials. Conclusions will highlight the dramatic transition from the enduring perception of this field as an exotic application of quantum electrodynamics to the recent demonstration of a human climbing vertically on smooth glass.

Fictitious Domain Methods for Fracture Models in Elasticity.

NASA Astrophysics Data System (ADS)

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

2014-12-01

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

Geometry modeling and grid generation using 3D NURBS control volume

NASA Technical Reports Server (NTRS)

Yu, Tzu-Yi; Soni, Bharat K.; Shih, Ming-Hsin

1995-01-01

The algorithms for volume grid generation using NURBS geometric representation are presented. The parameterization algorithm is enhanced to yield a desired physical distribution on the curve, surface and volume. This approach bridges the gap between CAD surface/volume definition and surface/volume grid generation. Computational examples associated with practical configurations have shown the utilization of these algorithms.

Assessing non-uniqueness: An algebraic approach

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

Vasco, Don W.

Geophysical inverse problems are endowed with a rich mathematical structure. When discretized, most differential and integral equations of interest are algebraic (polynomial) in form. Techniques from algebraic geometry and computational algebra provide a means to address questions of existence and uniqueness for both linear and non-linear inverse problem. In a sense, the methods extend ideas which have proven fruitful in treating linear inverse problems.

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

Recent advances in computational-analytical integral transforms for convection-diffusion problems

NASA Astrophysics Data System (ADS)

Cotta, R. M.; Naveira-Cotta, C. P.; Knupp, D. C.; Zotin, J. L. Z.; Pontes, P. C.; Almeida, A. P.

2017-10-01

An unifying overview of the Generalized Integral Transform Technique (GITT) as a computational-analytical approach for solving convection-diffusion problems is presented. This work is aimed at bringing together some of the most recent developments on both accuracy and convergence improvements on this well-established hybrid numerical-analytical methodology for partial differential equations. Special emphasis is given to novel algorithm implementations, all directly connected to enhancing the eigenfunction expansion basis, such as a single domain reformulation strategy for handling complex geometries, an integral balance scheme in dealing with multiscale problems, the adoption of convective eigenvalue problems in formulations with significant convection effects, and the direct integral transformation of nonlinear convection-diffusion problems based on nonlinear eigenvalue problems. Then, selected examples are presented that illustrate the improvement achieved in each class of extension, in terms of convergence acceleration and accuracy gain, which are related to conjugated heat transfer in complex or multiscale microchannel-substrate geometries, multidimensional Burgers equation model, and diffusive metal extraction through polymeric hollow fiber membranes. Numerical results are reported for each application and, where appropriate, critically compared against the traditional GITT scheme without convergence enhancement schemes and commercial or dedicated purely numerical approaches.

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

Detection strategies for extreme mass ratio inspirals

NASA Astrophysics Data System (ADS)

Cornish, Neil J.

2011-05-01

The capture of compact stellar remnants by galactic black holes provides a unique laboratory for exploring the near-horizon geometry of the Kerr spacetime, or possible departures from general relativity if the central cores prove not to be black holes. The gravitational radiation produced by these extreme mass ratio inspirals (EMRIs) encodes a detailed map of the black hole geometry, and the detection and characterization of these signals is a major scientific goal for the LISA mission. The waveforms produced are very complex, and the signals need to be coherently tracked for tens of thousands of cycles to produce a detection, making EMRI signals one of the most challenging data analysis problems in all of gravitational wave astronomy. Estimates for the number of templates required to perform an exhaustive grid-based matched-filter search for these signals are astronomically large, and far out of reach of current computational resources. Here I describe an alternative approach that employs a hybrid between genetic algorithms and Markov chain Monte Carlo techniques, along with several time-saving techniques for computing the likelihood function. This approach has proven effective at the blind extraction of relatively weak EMRI signals from simulated LISA data sets.

Implementation of tetrahedral-mesh geometry in Monte Carlo radiation transport code PHITS

NASA Astrophysics Data System (ADS)

Furuta, Takuya; Sato, Tatsuhiko; Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Brown, Justin L.; Bolch, Wesley E.

2017-06-01

A new function to treat tetrahedral-mesh geometry was implemented in the particle and heavy ion transport code systems. To accelerate the computational speed in the transport process, an original algorithm was introduced to initially prepare decomposition maps for the container box of the tetrahedral-mesh geometry. The computational performance was tested by conducting radiation transport simulations of 100 MeV protons and 1 MeV photons in a water phantom represented by tetrahedral mesh. The simulation was repeated with varying number of meshes and the required computational times were then compared with those of the conventional voxel representation. Our results show that the computational costs for each boundary crossing of the region mesh are essentially equivalent for both representations. This study suggests that the tetrahedral-mesh representation offers not only a flexible description of the transport geometry but also improvement of computational efficiency for the radiation transport. Due to the adaptability of tetrahedrons in both size and shape, dosimetrically equivalent objects can be represented by tetrahedrons with a much fewer number of meshes as compared its voxelized representation. Our study additionally included dosimetric calculations using a computational human phantom. A significant acceleration of the computational speed, about 4 times, was confirmed by the adoption of a tetrahedral mesh over the traditional voxel mesh geometry.

Implementation of tetrahedral-mesh geometry in Monte Carlo radiation transport code PHITS.

PubMed

Furuta, Takuya; Sato, Tatsuhiko; Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Brown, Justin L; Bolch, Wesley E

2017-06-21

A new function to treat tetrahedral-mesh geometry was implemented in the particle and heavy ion transport code systems. To accelerate the computational speed in the transport process, an original algorithm was introduced to initially prepare decomposition maps for the container box of the tetrahedral-mesh geometry. The computational performance was tested by conducting radiation transport simulations of 100 MeV protons and 1 MeV photons in a water phantom represented by tetrahedral mesh. The simulation was repeated with varying number of meshes and the required computational times were then compared with those of the conventional voxel representation. Our results show that the computational costs for each boundary crossing of the region mesh are essentially equivalent for both representations. This study suggests that the tetrahedral-mesh representation offers not only a flexible description of the transport geometry but also improvement of computational efficiency for the radiation transport. Due to the adaptability of tetrahedrons in both size and shape, dosimetrically equivalent objects can be represented by tetrahedrons with a much fewer number of meshes as compared its voxelized representation. Our study additionally included dosimetric calculations using a computational human phantom. A significant acceleration of the computational speed, about 4 times, was confirmed by the adoption of a tetrahedral mesh over the traditional voxel mesh geometry.

Aircraft geometry verification with enhanced computer generated displays

NASA Technical Reports Server (NTRS)

Cozzolongo, J. V.

1982-01-01

A method for visual verification of aerodynamic geometries using computer generated, color shaded images is described. The mathematical models representing aircraft geometries are created for use in theoretical aerodynamic analyses and in computer aided manufacturing. The aerodynamic shapes are defined using parametric bi-cubic splined patches. This mathematical representation is then used as input to an algorithm that generates a color shaded image of the geometry. A discussion of the techniques used in the mathematical representation of the geometry and in the rendering of the color shaded display is presented. The results include examples of color shaded displays, which are contrasted with wire frame type displays. The examples also show the use of mapped surface pressures in terms of color shaded images of V/STOL fighter/attack aircraft and advanced turboprop aircraft.

Cabri-Geometre: Does Dynamic Geometry Software (DGS) Change Geometry and Its Teaching and Learning?

ERIC Educational Resources Information Center

Straesser, Rudolf

2001-01-01

Discusses geometry and Dynamical Geometry Software (DGS). Analyses the way DGS-use influences traditional geometry. Highlights changes in the interactions between geometry, computers, and DGS and human users, focusing on changes in the teaching and learning of geometry. Concludes that DGS deeply changes geometry if it is taken as a human activity…

Numerical Simulation of Transit-Time Ultrasonic Flowmeters by a Direct Approach.

PubMed

Luca, Adrian; Marchiano, Regis; Chassaing, Jean-Camille

2016-06-01

This paper deals with the development of a computational code for the numerical simulation of wave propagation through domains with a complex geometry consisting in both solids and moving fluids. The emphasis is on the numerical simulation of ultrasonic flowmeters (UFMs) by modeling the wave propagation in solids with the equations of linear elasticity (ELE) and in fluids with the linearized Euler equations (LEEs). This approach requires high performance computing because of the high number of degrees of freedom and the long propagation distances. Therefore, the numerical method should be chosen with care. In order to minimize the numerical dissipation which may occur in this kind of configuration, the numerical method employed here is the nodal discontinuous Galerkin (DG) method. Also, this method is well suited for parallel computing. To speed up the code, almost all the computational stages have been implemented to run on graphical processing unit (GPU) by using the compute unified device architecture (CUDA) programming model from NVIDIA. This approach has been validated and then used for the two-dimensional simulation of gas UFMs. The large contrast of acoustic impedance characteristic to gas UFMs makes their simulation a real challenge.

Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G; Brune, Peter

2015-01-01

In this paper, we present an exact, infinite-series solution to Lorentz nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key steps: (1) re-formulating the PDE problem using boundary-integral equations, and (2) diagonalizing the boundary-integral operators using the fact that their eigenfunctions are the surface spherical harmonics. To introduce this uncommon approach for calculations in separable geometries, we first re-derive Kirkwood's classic results for a protein surrounded concentrically by a pure-water ion-exclusion (Stern) layer and then a dilute electrolyte, which is modeled with the linearized Poisson-Boltzmann equation. The eigenfunction-expansion approach provides a computationally efficient way to test some implications of nonlocal models, including estimating the reasonable range of the nonlocal length-scale parameter λ. Our results suggest that nonlocal solvent response may help to reduce the need for very high dielectric constants in calculating pH-dependent protein behavior, though more sophisticated nonlocal models are needed to resolve this question in full. An open-source MATLAB implementation of our approach is freely available online.

Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators

PubMed Central

Bardhan, Jaydeep P.; Knepley, Matthew G.; Brune, Peter

2015-01-01

In this paper, we present an exact, infinite-series solution to Lorentz nonlocal continuum electrostatics for an arbitrary charge distribution in a spherical solute. Our approach relies on two key steps: (1) re-formulating the PDE problem using boundary-integral equations, and (2) diagonalizing the boundary-integral operators using the fact that their eigenfunctions are the surface spherical harmonics. To introduce this uncommon approach for calculations in separable geometries, we first re-derive Kirkwood’s classic results for a protein surrounded concentrically by a pure-water ion-exclusion (Stern) layer and then a dilute electrolyte, which is modeled with the linearized Poisson–Boltzmann equation. The eigenfunction-expansion approach provides a computationally efficient way to test some implications of nonlocal models, including estimating the reasonable range of the nonlocal length-scale parameter λ. Our results suggest that nonlocal solvent response may help to reduce the need for very high dielectric constants in calculating pH-dependent protein behavior, though more sophisticated nonlocal models are needed to resolve this question in full. An open-source MATLAB implementation of our approach is freely available online. PMID:26273581

TRASYS form factor matrix normalization

NASA Technical Reports Server (NTRS)

Tsuyuki, Glenn T.

1992-01-01

A method has been developed for adjusting a TRASYS enclosure form factor matrix to unity. This approach is not limited to closed geometries, and in fact, it is primarily intended for use with open geometries. The purpose of this approach is to prevent optimistic form factors to space. In this method, nodal form factor sums are calculated within 0.05 of unity using TRASYS, although deviations as large as 0.10 may be acceptable, and then, a process is employed to distribute the difference amongst the nodes. A specific example has been analyzed with this method, and a comparison was performed with a standard approach for calculating radiation conductors. In this comparison, hot and cold case temperatures were determined. Exterior nodes exhibited temperature differences as large as 7 C and 3 C for the hot and cold cases, respectively when compared with the standard approach, while interior nodes demonstrated temperature differences from 0 C to 5 C. These results indicate that temperature predictions can be artificially biased if the form factor computation error is lumped into the individual form factors to space.

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.

Supersonic propulsion simulation by incorporating component models in the large perturbation inlet (LAPIN) computer code

NASA Technical Reports Server (NTRS)

Cole, Gary L.; Richard, Jacques C.

1991-01-01

An approach to simulating the internal flows of supersonic propulsion systems is presented. The approach is based on a fairly simple modification of the Large Perturbation Inlet (LAPIN) computer code. LAPIN uses a quasi-one dimensional, inviscid, unsteady formulation of the continuity, momentum, and energy equations. The equations are solved using a shock capturing, finite difference algorithm. The original code, developed for simulating supersonic inlets, includes engineering models of unstart/restart, bleed, bypass, and variable duct geometry, by means of source terms in the equations. The source terms also provide a mechanism for incorporating, with the inlet, propulsion system components such as compressor stages, combustors, and turbine stages. This requires each component to be distributed axially over a number of grid points. Because of the distributed nature of such components, this representation should be more accurate than a lumped parameter model. Components can be modeled by performance map(s), which in turn are used to compute the source terms. The general approach is described. Then, simulation of a compressor/fan stage is discussed to show the approach in detail.

User's guide for a computer program for calculating the zero-lift wave drag of complex aircraft configurations

NASA Technical Reports Server (NTRS)

Craidon, C. B.

1983-01-01

A computer program was developed to extend the geometry input capabilities of previous versions of a supersonic zero lift wave drag computer program. The arbitrary geometry input description is flexible enough to describe almost any complex aircraft concept, so that highly accurate wave drag analysis can now be performed because complex geometries can be represented accurately and do not have to be modified to meet the requirements of a restricted input format.

A comprehensive pipeline for multi-resolution modeling of the mitral valve: Validation, computational efficiency, and predictive capability.

PubMed

Drach, Andrew; Khalighi, Amir H; Sacks, Michael S

2018-02-01

Multiple studies have demonstrated that the pathological geometries unique to each patient can affect the durability of mitral valve (MV) repairs. While computational modeling of the MV is a promising approach to improve the surgical outcomes, the complex MV geometry precludes use of simplified models. Moreover, the lack of complete in vivo geometric information presents significant challenges in the development of patient-specific computational models. There is thus a need to determine the level of detail necessary for predictive MV models. To address this issue, we have developed a novel pipeline for building attribute-rich computational models of MV with varying fidelity directly from the in vitro imaging data. The approach combines high-resolution geometric information from loaded and unloaded states to achieve a high level of anatomic detail, followed by mapping and parametric embedding of tissue attributes to build a high-resolution, attribute-rich computational models. Subsequent lower resolution models were then developed and evaluated by comparing the displacements and surface strains to those extracted from the imaging data. We then identified the critical levels of fidelity for building predictive MV models in the dilated and repaired states. We demonstrated that a model with a feature size of about 5 mm and mesh size of about 1 mm was sufficient to predict the overall MV shape, stress, and strain distributions with high accuracy. However, we also noted that more detailed models were found to be needed to simulate microstructural events. We conclude that the developed pipeline enables sufficiently complex models for biomechanical simulations of MV in normal, dilated, repaired states. Copyright © 2017 John Wiley & Sons, Ltd.

Micro-structurally detailed model of a therapeutic hydrogel injectate in a rat biventricular cardiac geometry for computational simulations

PubMed Central

Sirry, Mazin S.; Davies, Neil H.; Kadner, Karen; Dubuis, Laura; Saleh, Muhammad G.; Meintjes, Ernesta M.; Spottiswoode, Bruce S.; Zilla, Peter; Franz, Thomas

2013-01-01

Biomaterial injection based therapies have showed cautious success in restoration of cardiac function and prevention of adverse remodelling into heart failure after myocardial infarction (MI). However, the underlying mechanisms are not well understood. Computational studies utilised simplified representations of the therapeutic myocardial injectates. Wistar rats underwent experimental infarction followed by immediate injection of polyethylene glycol hydrogel in the infarct region. Hearts were explanted, cryo-sectioned and the region with the injectate histologically analysed. Histological micrographs were used to reconstruct the dispersed hydrogel injectate. Cardiac magnetic resonance imaging (CMRI) data from a healthy rat were used to obtain an end-diastolic biventricular geometry which was subsequently adjusted and combined with the injectate model. The computational geometry of the injectate exhibited microscopic structural details found the in situ. The combination of injectate and cardiac geometry provides realistic geometries for multiscale computational studies of intra-myocardial injectate therapies for the rat model that has been widely used for MI research. PMID:23682845

Integration of Engine, Plume, and CFD Analyses in Conceptual Design of Low-Boom Supersonic Aircraft

NASA Technical Reports Server (NTRS)

Li, Wu; Campbell, Richard; Geiselhart, Karl; Shields, Elwood; Nayani, Sudheer; Shenoy, Rajiv

2009-01-01

This paper documents an integration of engine, plume, and computational fluid dynamics (CFD) analyses in the conceptual design of low-boom supersonic aircraft, using a variable fidelity approach. In particular, the Numerical Propulsion Simulation System (NPSS) is used for propulsion system cycle analysis and nacelle outer mold line definition, and a low-fidelity plume model is developed for plume shape prediction based on NPSS engine data and nacelle geometry. This model provides a capability for the conceptual design of low-boom supersonic aircraft that accounts for plume effects. Then a newly developed process for automated CFD analysis is presented for CFD-based plume and boom analyses of the conceptual geometry. Five test cases are used to demonstrate the integrated engine, plume, and CFD analysis process based on a variable fidelity approach, as well as the feasibility of the automated CFD plume and boom analysis capability.

Modeling Complex Biological Flows in Multi-Scale Systems using the APDEC Framework

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

Trebotich, D

We have developed advanced numerical algorithms to model biological fluids in multiscale flow environments using the software framework developed under the SciDAC APDEC ISIC. The foundation of our computational effort is an approach for modeling DNA-laden fluids as ''bead-rod'' polymers whose dynamics are fully coupled to an incompressible viscous solvent. The method is capable of modeling short range forces and interactions between particles using soft potentials and rigid constraints. Our methods are based on higher-order finite difference methods in complex geometry with adaptivity, leveraging algorithms and solvers in the APDEC Framework. Our Cartesian grid embedded boundary approach to incompressible viscousmore » flow in irregular geometries has also been interfaced to a fast and accurate level-sets method within the APDEC Framework for extracting surfaces from volume renderings of medical image data and used to simulate cardio-vascular and pulmonary flows in critical anatomies.« less

Modeling complex biological flows in multi-scale systems using the APDEC framework

NASA Astrophysics Data System (ADS)

Trebotich, David

2006-09-01

We have developed advanced numerical algorithms to model biological fluids in multiscale flow environments using the software framework developed under the SciDAC APDEC ISIC. The foundation of our computational effort is an approach for modeling DNA laden fluids as ''bead-rod'' polymers whose dynamics are fully coupled to an incompressible viscous solvent. The method is capable of modeling short range forces and interactions between particles using soft potentials and rigid constraints. Our methods are based on higher-order finite difference methods in complex geometry with adaptivity, leveraging algorithms and solvers in the APDEC Framework. Our Cartesian grid embedded boundary approach to incompressible viscous flow in irregular geometries has also been interfaced to a fast and accurate level-sets method within the APDEC Framework for extracting surfaces from volume renderings of medical image data and used to simulate cardio-vascular and pulmonary flows in critical anatomies.

Flowfield computation of entry vehicles

NASA Technical Reports Server (NTRS)

Prabhu, Dinesh K.

1990-01-01

The equations governing the multidimensional flow of a reacting mixture of thermally perfect gasses were derived. The modeling procedures for the various terms of the conservation laws are discussed. A numerical algorithm, based on the finite-volume approach, to solve these conservation equations was developed. The advantages and disadvantages of the present numerical scheme are discussed from the point of view of accuracy, computer time, and memory requirements. A simple one-dimensional model problem was solved to prove the feasibility and accuracy of the algorithm. A computer code implementing the above algorithm was developed and is presently being applied to simple geometries and conditions. Once the code is completely debugged and validated, it will be used to compute the complete unsteady flow field around the Aeroassist Flight Experiment (AFE) body.

Computer Classification of Triangles and Quadrilaterals--A Challenging Application

ERIC Educational Resources Information Center

Dennis, J. Richard

1978-01-01

Two computer exercises involving the classification of geometric figures are given. The mathematics required is relatively simple but comes from several areas--synthetic geometry, analytic geometry, and linear algebra. (MN)

An improved current potential method for fast computation of stellarator coil shapes

NASA Astrophysics Data System (ADS)

Landreman, Matt

2017-04-01

Several fast methods for computing stellarator coil shapes are compared, including the classical NESCOIL procedure (Merkel 1987 Nucl. Fusion 27 867), its generalization using truncated singular value decomposition, and a Tikhonov regularization approach we call REGCOIL in which the squared current density is included in the objective function. Considering W7-X and NCSX geometries, and for any desired level of regularization, we find the REGCOIL approach simultaneously achieves lower surface-averaged and maximum values of both current density (on the coil winding surface) and normal magnetic field (on the desired plasma surface). This approach therefore can simultaneously improve the free-boundary reconstruction of the target plasma shape while substantially increasing the minimum distances between coils, preventing collisions between coils while improving access for ports and maintenance. The REGCOIL method also allows finer control over the level of regularization, it preserves convexity to ensure the local optimum found is the global optimum, and it eliminates two pathologies of NESCOIL: the resulting coil shapes become independent of the arbitrary choice of angles used to parameterize the coil surface, and the resulting coil shapes converge rather than diverge as Fourier resolution is increased. We therefore contend that REGCOIL should be used instead of NESCOIL for applications in which a fast and robust method for coil calculation is needed, such as when targeting coil complexity in fixed-boundary plasma optimization, or for scoping new stellarator geometries.

Physics Based Modeling and Rendering of Vegetation in the Thermal Infrared

NASA Technical Reports Server (NTRS)

Smith, J. A.; Ballard, J. R., Jr.

1999-01-01

We outline a procedure for rendering physically-based thermal infrared images of simple vegetation scenes. Our approach incorporates the biophysical processes that affect the temperature distribution of the elements within a scene. Computer graphics plays a key role in two respects. First, in computing the distribution of scene shaded and sunlit facets and, second, in the final image rendering once the temperatures of all the elements in the scene have been computed. We illustrate our approach for a simple corn scene where the three-dimensional geometry is constructed based on measured morphological attributes of the row crop. Statistical methods are used to construct a representation of the scene in agreement with the measured characteristics. Our results are quite good. The rendered images exhibit realistic behavior in directional properties as a function of view and sun angle. The root-mean-square error in measured versus predicted brightness temperatures for the scene was 2.1 deg C.

Project Integration Architecture (PIA) and Computational Analysis Programming Interface (CAPRI) for Accessing Geometry Data from CAD Files

NASA Technical Reports Server (NTRS)

Benyo, Theresa L.

2002-01-01

Integration of a supersonic inlet simulation with a computer aided design (CAD) system is demonstrated. The integration is performed using the Project Integration Architecture (PIA). PIA provides a common environment for wrapping many types of applications. Accessing geometry data from CAD files is accomplished by incorporating appropriate function calls from the Computational Analysis Programming Interface (CAPRI). CAPRI is a CAD vendor neutral programming interface that aids in acquiring geometry data directly from CAD files. The benefits of wrapping a supersonic inlet simulation into PIA using CAPRI are; direct access of geometry data, accurate capture of geometry data, automatic conversion of data units, CAD vendor neutral operation, and on-line interactive history capture. This paper describes the PIA and the CAPRI wrapper and details the supersonic inlet simulation demonstration.

Computational attributes of the integral form of the equation of transfer

NASA Technical Reports Server (NTRS)

Frankel, J. I.

1991-01-01

Difficulties can arise in radiative and neutron transport calculations when a highly anisotropic scattering phase function is present. In the presence of anisotropy, currently used numerical solutions are based on the integro-differential form of the linearized Boltzmann transport equation. This paper, departs from classical thought and presents an alternative numerical approach based on application of the integral form of the transport equation. Use of the integral formalism facilitates the following steps: a reduction in dimensionality of the system prior to discretization, the use of symbolic manipulation to augment the computational procedure, and the direct determination of key physical quantities which are derivable through the various Legendre moments of the intensity. The approach is developed in the context of radiative heat transfer in a plane-parallel geometry, and results are presented and compared with existing benchmark solutions. Encouraging results are presented to illustrate the potential of the integral formalism for computation. The integral formalism appears to possess several computational attributes which are well-suited to radiative and neutron transport calculations.

Hydrodynamics of CNT dispersion in high shear dispersion mixers

NASA Astrophysics Data System (ADS)

Park, Young Min; Lee, Dong Hyun; Hwang, Wook Ryol; Lee, Sang Bok; Jung, Seung-Il

2014-11-01

In this work, we investigate the carbon nanotube (CNT) fragmentation mechanism and dispersion in high shear homogenizers as a plausible dispersion technique, correlating with device geometries and processing conditions, for mass production of CNT-aluminum composites for automobile industries. A CNT dispersion model has been established in a turbulent flow regime and an experimental method in characterizing the critical yield stress of CNT flocs are presented. Considering CNT dispersion in ethanol as a model system, we tested two different geometries of high shear mixers — blade-stirrer type and rotor-stator type homogenizers — and reported the particle size distributions in time and the comparison has been made with the modeling approach and partly with the computational results.

Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments.

PubMed

Dubinets, Nikita; Slipchenko, Lyudmila V

2017-07-20

Accuracy of the effective fragment potential (EFP) method was explored for describing intermolecular interaction energies in three dimers with strong H-bonded interactions, formic acid, formamide, and formamidine dimers, which are a part of HBC6 database of noncovalent interactions. Monomer geometries in these dimers change significantly as a function of intermonomer separation. Several EFP schemes were considered, in which fragment parameters were prepared for a fragment in its gas-phase geometry or recomputed for each unique fragment geometry. Additionally, a scheme in which gas-phase fragment parameters are shifted according to relaxed fragment geometries is introduced and tested. EFP data are compared against the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) method in a complete basis set (CBS) and the symmetry adapted perturbation theory (SAPT). All considered EFP schemes provide a good agreement with CCSD(T)/CBS for binding energies at equilibrium separations, with discrepancies not exceeding 2 kcal/mol. However, only the schemes that utilize relaxed fragment geometries remain qualitatively correct at shorter than equilibrium intermolecular distances. The EFP scheme with shifted parameters behaves quantitatively similar to the scheme in which parameters are recomputed for each monomer geometry and thus is recommended as a computationally efficient approach for large-scale EFP simulations of flexible systems.

On the Use of CAD-Native Predicates and Geometry in Surface Meshing

NASA Technical Reports Server (NTRS)

Aftosmis, M. J.

1999-01-01

Several paradigms for accessing CAD geometry during surface meshing for CFD are discussed. File translation, inconsistent geometry engines and non-native point construction are all identified as sources of non-robustness. The paper argues in favor of accessing CAD parts and assemblies in their native format, without translation, and for the use of CAD-native predicates and constructors in surface mesh generation. The discussion also emphasizes the importance of examining the computational requirements for exact evaluation of triangulation predicates during surface meshing. The native approach is demonstrated through an algorithm for the generation of closed manifold surface triangulations from CAD geometry. CAD parts and assemblies are used in their native format, and a part's native geometry engine is accessed through a modeler-independent application programming interface (API). In seeking a robust and fully automated procedure, the algorithm is based on a new physical space manifold triangulation technique specially developed to avoid robustness issues associated with poorly conditioned mappings. In addition, this approach avoids the usual ambiguities associated with floating-point predicate evaluation on constructed coordinate geometry in a mapped space. The technique is incremental, so that each new site improves the triangulation by some well defined quality measure. The algorithm terminates after achieving a prespecified measure of mesh quality and produces a triangulation such that no angle is less than a given angle bound, a or greater than pi - 2alpha. This result also sets bounds on the maximum vertex degree, triangle aspect-ratio and maximum stretching rate for the triangulation. In addition to the output triangulations for a variety of CAD parts, the discussion presents related theoretical results which assert the existence of such an angle bound, and demonstrate that maximum bounds of between 25 deg and 30 deg may be achieved in practice.

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.

A CAD Approach to Developing Mass Distribution and Composition Models for Spaceflight Radiation Risk Analyses

NASA Astrophysics Data System (ADS)

Zapp, E.; Shelfer, T.; Semones, E.; Johnson, A.; Weyland, M.; Golightly, M.; Smith, G.; Dardano, C.

For roughly the past three decades, combinatorial geometries have been the predominant mode for the development of mass distribution models associated with the estimation of radiological risk for manned space flight. Examples of these are the MEVDP (Modified Elemental Volume Dose Program) vehicle representation of Liley and Hamilton, and the quadratic functional representation of the CAM/CAF (Computerized Anatomical Male/Female) human body models as modified by Billings and Yucker. These geometries, have the advantageous characteristics of being simple for a familiarized user to maintain, and because of the relative lack of any operating system or run-time library dependence, they are also easy to transfer from one computing platform to another. Unfortunately they are also limited in the amount of modeling detail possible, owing to the abstract geometric representation. In addition, combinatorial representations are also known to be error-prone in practice, since there is no convenient method for error identification (i.e. overlap, etc.), and extensive calculation and/or manual comparison may is often necessary to demonstrate that the geometry is adequately represented. We present an alternate approach linking materials -specific, CAD-based mass models directly to geometric analysis tools requiring no approximation with respect to materials , nor any meshing (i.e. tessellation) of the representative geometry. A new approach to ray tracing is presented which makes use of the fundamentals of the CAD representation to perform geometric analysis directly on the NURBS (Non-Uniform Rational BSpline) surfaces themselves. In this way we achieve a framework for- the rapid, precise development and analysis of materials-specific mass distribution models.

An Approach for a Mathematical Description of Human Root Canals by Means of Elementary Parameters.

PubMed

Dannemann, Martin; Kucher, Michael; Kirsch, Jasmin; Binkowski, Alexander; Modler, Niels; Hannig, Christian; Weber, Marie-Theres

2017-04-01

Root canal geometry is an important factor for instrumentation and preparation of the canals. Curvature, length, shape, and ramifications need to be evaluated in advance to enhance the success of the treatment. Therefore, the present study aimed to design and realize a method for analyzing the geometric characteristics of human root canals. Two extracted human lower molars were radiographed in the occlusal direction using micro-computed tomographic imaging. The 3-dimensional geometry of the root canals, calculated by a self-implemented image evaluation algorithm, was described by 3 different mathematical models: the elliptical model, the 1-circle model, and the 3-circle model. The different applied mathematical models obtained similar geometric properties depending on the parametric model used. Considering more complex root canals, the differences of the results increase because of the different adaptability and the better approximation of the geometry. With the presented approach, it is possible to estimate and compare the geometry of natural root canals. Therefore, the deviation of the canal can be assessed, which is important for the choice of taper of root canal instruments. Root canals with a nearly elliptical cross section are reasonably approximated by the elliptical model, whereas the 3-circle model obtains a good agreement for curved shapes. Copyright © 2017 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

Electromagnetic Simulation of the Near-Field Distribution around a Wind Farm

DOE PAGES

Yang, Shang-Te; Ling, Hao

2013-01-01

An efficienmore » t approach to compute the near-field distribution around and within a wind farm under plane wave excitation is proposed. To make the problem computationally tractable, several simplifying assumptions are made based on the geometry problem. By comparing the approximations against full-wave simulations at 500 MHz, it is shown that the assumptions do not introduce significant errors into the resulting near-field distribution. The near fields around a 3 × 3 wind farm are computed using the developed methodology at 150 MHz, 500 MHz, and 3 GHz. Both the multipath interference patterns and the forward shadows are predicted by the proposed method.« less

Analysis of a dual-reflector antenna system using physical optics and digital computers

NASA Technical Reports Server (NTRS)

Schmidt, R. F.

1972-01-01

The application of physical-optics diffraction theory to a deployable dual-reflector geometry is discussed. The methods employed are not restricted to the Conical-Gregorian antenna, but apply in a general way to dual and even multiple reflector systems. Complex vector wave methods are used in the Fresnel and Fraunhofer regions of the reflectors. Field amplitude, phase, polarization data, and time average Poynting vectors are obtained via an IBM 360/91 digital computer. Focal region characteristics are plotted with the aid of a CalComp plotter. Comparison between the GSFC Huygens wavelet approach, JPL measurements, and JPL computer results based on the near field spherical wave expansion method are made wherever possible.

Naked singularities are not singular in distorted gravity

NASA Astrophysics Data System (ADS)

Garattini, Remo; Majumder, Barun

2014-07-01

We compute the Zero Point Energy (ZPE) induced by a naked singularity with the help of a reformulation of the Wheele-DeWitt equation. A variational approach is used for the calculation with Gaussian Trial Wave Functionals. The one loop contribution of the graviton to the ZPE is extracted keeping under control the UltraViolet divergences by means of a distorted gravitational field. Two examples of distortion are taken under consideration: Gravity's Rainbow and Noncommutative Geometry. Surprisingly, we find that the ZPE is no more singular when we approach the singularity.

Computer Description of the Field Artillery Ammunition Supply Vehicle

DTIC Science & Technology

1983-04-01

Combinatorial Geometry (COM-GEOM) GIFT Computer Code Computer Target Description 2& AfTNACT (Cmne M feerve shb N ,neemssalyan ify by block number) A...input to the GIFT computer code to generate target vulnerability data. F.a- 4 ono OF I NOV 5S OLETE UNCLASSIFIED SECUOITY CLASSIFICATION OF THIS PAGE...Combinatorial Geometry (COM-GEOM) desrription. The "Geometric Information for Tarqets" ( GIFT ) computer code accepts the CO!-GEOM description and

On the Use of CAD-Native Predicates and Geometry in Surface Meshing

NASA Technical Reports Server (NTRS)

Aftosmis, M. J.

1999-01-01

Several paradigms for accessing computer-aided design (CAD) geometry during surface meshing for computational fluid dynamics are discussed. File translation, inconsistent geometry engines, and nonnative point construction are all identified as sources of nonrobustness. The paper argues in favor of accessing CAD parts and assemblies in their native format, without translation, and for the use of CAD-native predicates and constructors in surface mesh generation. The discussion also emphasizes the importance of examining the computational requirements for exact evaluation of triangulation predicates during surface meshing.

Computation of molecular vibrational frequencies using anomalous harmoniclike potentials.

PubMed

Li, Xiangzhu; Paldus, Josef

2009-07-28

The instabilities of Hartree-Fock (HF) solutions at or near the equilibrium geometry of symmetric molecular species imply the existence of broken-symmetry solutions having a lower energy than the corresponding symmetry-adapted ones. Moreover, the distortion of the nuclear framework along the normal modes that are implied by such broken-symmetry solutions results in an anomalous or even singular behavior in the corresponding cuts of the potential energy surface (PES). Using such HF solutions as a reference, these anomalies propagate to a post-HF level and make it impossible to determine reliable harmonic or fundamental vibrational frequencies for such modes by relying on either numerical or analytical differentiation of the PES, requiring instead a numerical integration of the Schrodinger equation for the nuclear motion. This, in turn, requires a detailed knowledge on the PES in a wide range of geometries, necessitating a computation of the potential energy function in a large number of points. We present an alternative approach to this problem, referred to as the integral averaging method (IAM), which facilitates this task by significantly reducing the number of geometries for which one has to compute the potential energy while yielding results of practically the same accuracy as the solution of the Schrodinger equation. The IAM is applied to several ABA-type triatomics and to the allyl radical, whose asymmetric stretching mode potential suffers from an anomalous behavior due to the spin-preserving instabilities in restricted open-shell HF solutions.

A Methodology for the Derivation of Unloaded Abdominal Aortic Aneurysm Geometry With Experimental Validation

PubMed Central

Chandra, Santanu; Gnanaruban, Vimalatharmaiyah; Riveros, Fabian; Rodriguez, Jose F.; Finol, Ender A.

2016-01-01

In this work, we present a novel method for the derivation of the unloaded geometry of an abdominal aortic aneurysm (AAA) from a pressurized geometry in turn obtained by 3D reconstruction of computed tomography (CT) images. The approach was experimentally validated with an aneurysm phantom loaded with gauge pressures of 80, 120, and 140 mm Hg. The unloaded phantom geometries estimated from these pressurized states were compared to the actual unloaded phantom geometry, resulting in mean nodal surface distances of up to 3.9% of the maximum aneurysm diameter. An in-silico verification was also performed using a patient-specific AAA mesh, resulting in maximum nodal surface distances of 8 μm after running the algorithm for eight iterations. The methodology was then applied to 12 patient-specific AAA for which their corresponding unloaded geometries were generated in 5–8 iterations. The wall mechanics resulting from finite element analysis of the pressurized (CT image-based) and unloaded geometries were compared to quantify the relative importance of using an unloaded geometry for AAA biomechanics. The pressurized AAA models underestimate peak wall stress (quantified by the first principal stress component) on average by 15% compared to the unloaded AAA models. The validation and application of the method, readily compatible with any finite element solver, underscores the importance of generating the unloaded AAA volume mesh prior to using wall stress as a biomechanical marker for rupture risk assessment. PMID:27538124

Multilinear Computing and Multilinear Algebraic Geometry

DTIC Science & Technology

2016-08-10

instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send...performance period of this project. 15. SUBJECT TERMS Tensors , multilinearity, algebraic geometry, numerical computations, computational tractability, high...Reset DISTRIBUTION A: Distribution approved for public release. DISTRIBUTION A: Distribution approved for public release. INSTRUCTIONS FOR COMPLETING

Consciousness, the brain, and spacetime geometry.

PubMed

Hameroff, S

2001-04-01

What is consciousness? Conventional approaches see it as an emergent property of complex interactions among individual neurons; however these approaches fail to address enigmatic features of consciousness. Accordingly, some philosophers have contended that "qualia," or an experiential medium from which consciousness is derived, exists as a fundamental component of reality. Whitehead, for example, described the universe as being composed of "occasions of experience." To examine this possibility scientifically, the very nature of physical reality must be re-examined. We must come to terms with the physics of spacetime--as described by Einstein's general theory of relativity, and its relation to the fundamental theory of matter--as described by quantum theory. Roger Penrose has proposed a new physics of objective reduction: "OR," which appeals to a form of quantum gravity to provide a useful description of fundamental processes at the quantum/classical borderline. Within the OR scheme, we consider that consciousness occurs if an appropriately organized system is able to develop and maintain quantum coherent superposition until a specific "objective" criterion (a threshold related to quantum gravity) is reached; the coherent system then self-reduces (objective reduction: OR). We contend that this type of objective self-collapse introduces non-computability, an essential feature of consciousness which distinguishes our minds from classical computers. Each OR is taken as an instantaneous event--the climax of a self-organizing process in fundamental spacetime--and a candidate for a conscious Whitehead "occasion of experience." How could an OR process occur in the brain, be coupled to neural activities, and account for other features of consciousness? We nominate a quantum computational OR process with the requisite characteristics to be occurring in cytoskeletal micro-tubules within the brain's neurons. In this model, quantum-superposed states develop in microtubule subunit proteins ("tubulins") within certain brain neurons, remain coherent, and recruit more superposed tubulins until a mass-time-energy threshold (related to quantum gravity) is reached. At that point, self-collapse, or objective reduction (OR), abruptly occurs. We equate the pre-reduction, coherent superposition ("quantum computing") phase with pre-conscious processes, and each instantaneous (and non-computable) OR, or self-collapse, with a discrete conscious event. Sequences of OR events give rise to a "stream" of consciousness. Microtubule-associated proteins can "tune" the quantum oscillations of the coherent superposed states; the OR is thus self-organized, or "orchestrated" ("Orch OR"). Each Orch OR event selects (non-computably) microtubule subunit states which regulate synaptic/neural functions using classical signaling. The quantum gravity threshold for self-collapse is relevant to consciousness, according to our arguments, because macroscopic superposed quantum states each have their own spacetime geometries. These geometries are also superposed, and in some way "separated," but when sufficiently separated, the superposition of spacetime geometries becomes significantly unstable and reduces to a single universe state. Quantum gravity determines the limits of the instability; we contend that the actual choice of state made by Nature is non-computable. Thus each Orch OR event is a self-selection of spacetime geometry, coupled to the brain through microtubules and other biomolecules. If conscious experience is intimately connected with the very physics underlying spacetime structure, then Orch OR in microtubules indeed provides us with a completely new and uniquely promising perspective on the difficult problems of consciousness.

Computer Description of Black Hawk Helicopter

DTIC Science & Technology

1979-06-01

Model Combinatorial Geometry Models Black Hawk Helicopter Helicopter GIFT Computer Code Geometric Description of Targets 20. ABSTRACT...description was made using the technique of combinatorial geometry (COM-GEOM) and will be used as input to the GIFT computer code which generates Tliic...rnHp The data used bv the COVART comtmter code was eenerated bv the Geometric Information for Targets ( GIFT )Z computer code. This report documents

Towards a high performance geometry library for particle-detector simulations

DOE PAGES

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

2015-05-22

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

Towards a high performance geometry library for particle-detector simulations

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

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

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

Analysis of a Channeled Centerbody Supersonic Inlet for F-15B Flight Research

NASA Technical Reports Server (NTRS)

Ratnayake, Nalin A.

2010-01-01

The Propulsion Flight Test Fixture at the NASA Dryden Flight Research Center is a unique test platform available for use on the NASA F-15B airplane, tail number 836, as a modular host for a variety of aerodynamics and propulsion research. The first experiment that is to be flown on the test fixture is the Channeled Centerbody Inlet Experiment. The objectives of this project at Dryden are twofold: 1) flight evaluation of an innovative new approach to variable geometry for high-speed inlets, and 2) flight validation of channeled inlet performance prediction by complex computational fluid dynamics codes. The inlet itself is a fixed-geometry version of a mixed-compression, variable-geometry, supersonic in- let developed by TechLand Research, Inc. (North Olmsted, Ohio) to improve the efficiency of supersonic flight at off-nominal conditions. The concept utilizes variable channels in the centerbody section to vary the mass flow of the inlet, enabling efficient operation at a range of flight conditions. This study is particularly concerned with the starting characteristics of the inlet. Computational fluid dynamics studies were shown to align well with analytical predictions, showing the inlet to remain unstarted as designed at the primary test point of Mach 1.5 at an equivalent pressure altitude of 29,500 ft local conditions. Mass-flow-related concerns such as the inlet start problem, as well as inlet efficiency in terms of total pressure loss, are assessed using the flight test geometry.

Computational simulations of the interaction of water waves with pitching flap-type ocean wave energy converters

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Raessi, Mehdi

2016-11-01

Using an in-house computational framework, we have studied the interaction of water waves with pitching flap-type ocean wave energy converters (WECs). The computational framework solves the full 3D Navier-Stokes equations and captures important effects, including the fluid-solid interaction, the nonlinear and viscous effects. The results of the computational tool, is first compared against the experimental data on the response of a flap-type WEC in a wave tank, and excellent agreement is demonstrated. Further simulations at the model and prototype scales are presented to assess the validity of the Froude scaling. The simulations are used to address some important questions, such as the validity range of common WEC modeling approaches that rely heavily on the Froude scaling and the inviscid potential flow theory. Additionally, the simulations examine the role of the Keulegan-Carpenter (KC) number, which is often used as a measure of relative importance of viscous drag on bodies exposed to oscillating flows. The performance of the flap-type WECs is investigated at various KC numbers to establish the relationship between the viscous drag and KC number for such geometry. That is of significant importance because such relationship only exists for simple geometries, e.g., a cylinder. Support from the National Science Foundation is gratefully acknowledged.

Solution of axisymmetric and two-dimensional inviscid flow over blunt bodies by the method of lines

NASA Technical Reports Server (NTRS)

Hamilton, H. H., II

1978-01-01

Comparisons with experimental data and the results of other computational methods demonstrated that very accurate solutions can be obtained by using relatively few lines with the method of lines approach. This method is semidiscrete and has relatively low core storage requirements as compared with fully discrete methods since very little data were stored across the shock layer. This feature is very attractive for three dimensional problems because it enables computer storage requirements to be reduced by approximately an order of magnitude. In the present study it was found that nine lines was a practical upper limit for two dimensional and axisymmetric problems. This condition limits application of the method to smooth body geometries where relatively few lines would be adequate to describe changes in the flow variables around the body. Extension of the method to three dimensions was conceptually straightforward; however, three dimensional applications would also be limited to smooth body geometries although not necessarily to total of nine lines.

Instantons, quivers and noncommutative Donaldson-Thomas theory

NASA Astrophysics Data System (ADS)

Cirafici, Michele; Sinkovics, Annamaria; Szabo, Richard J.

2011-12-01

We construct noncommutative Donaldson-Thomas invariants associated with abelian orbifold singularities by analyzing the instanton contributions to a six-dimensional topological gauge theory. The noncommutative deformation of this gauge theory localizes on noncommutative instantons which can be classified in terms of three-dimensional Young diagrams with a colouring of boxes according to the orbifold group. We construct a moduli space for these gauge field configurations which allows us to compute its virtual numbers via the counting of representations of a quiver with relations. The quiver encodes the instanton dynamics of the noncommutative gauge theory, and is associated to the geometry of the singularity via the generalized McKay correspondence. The index of BPS states which compute the noncommutative Donaldson-Thomas invariants is realized via topological quantum mechanics based on the quiver data. We illustrate these constructions with several explicit examples, involving also higher rank Coulomb branch invariants and geometries with compact divisors, and connect our approach with other ones in the literature.

An Automated Approach to Very High Order Aeroacoustic Computations in Complex Geometries

NASA Technical Reports Server (NTRS)

Dyson, Rodger W.; Goodrich, John W.

2000-01-01

Computational aeroacoustics requires efficient, high-resolution simulation tools. And for smooth problems, this is best accomplished with very high order in space and time methods on small stencils. But the complexity of highly accurate numerical methods can inhibit their practical application, especially in irregular geometries. This complexity is reduced by using a special form of Hermite divided-difference spatial interpolation on Cartesian grids, and a Cauchy-Kowalewslci recursion procedure for time advancement. In addition, a stencil constraint tree reduces the complexity of interpolating grid points that are located near wall boundaries. These procedures are used to automatically develop and implement very high order methods (>15) for solving the linearized Euler equations that can achieve less than one grid point per wavelength resolution away from boundaries by including spatial derivatives of the primitive variables at each grid point. The accuracy of stable surface treatments is currently limited to 11th order for grid aligned boundaries and to 2nd order for irregular boundaries.

Endpoint-based parallel data processing in a parallel active messaging interface of a parallel computer

DOEpatents

Archer, Charles J; Blocksome, Michael E; Ratterman, Joseph D; Smith, Brian E

2014-02-11

Endpoint-based parallel data processing in a parallel active messaging interface ('PAMI') of a parallel computer, the PAMI composed of data communications endpoints, each endpoint including a specification of data communications parameters for a thread of execution on a compute node, including specifications of a client, a context, and a task, the compute nodes coupled for data communications through the PAMI, including establishing a data communications geometry, the geometry specifying, for tasks representing processes of execution of the parallel application, a set of endpoints that are used in collective operations of the PAMI including a plurality of endpoints for one of the tasks; receiving in endpoints of the geometry an instruction for a collective operation; and executing the instruction for a collective opeartion through the endpoints in dependence upon the geometry, including dividing data communications operations among the plurality of endpoints for one of the tasks.

On the effects of grid ill-conditioning in three dimensional finite element vector potential magnetostatic field computations

NASA Technical Reports Server (NTRS)

Wang, R.; Demerdash, N. A.

1990-01-01

The effects of finite element grid geometries and associated ill-conditioning were studied in single medium and multi-media (air-iron) three dimensional magnetostatic field computation problems. The sensitivities of these 3D field computations to finite element grid geometries were investigated. It was found that in single medium applications the unconstrained magnetic vector potential curl-curl formulation in conjunction with first order finite elements produce global results which are almost totally insensitive to grid geometries. However, it was found that in multi-media (air-iron) applications first order finite element results are sensitive to grid geometries and consequent elemental shape ill-conditioning. These sensitivities were almost totally eliminated by means of the use of second order finite elements in the field computation algorithms. Practical examples are given in this paper to demonstrate these aspects mentioned above.

Endpoint-based parallel data processing in a parallel active messaging interface of a parallel computer

DOEpatents

Archer, Charles J.; Blocksome, Michael A.; Ratterman, Joseph D.; Smith, Brian E.

2014-08-12

Endpoint-based parallel data processing in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI composed of data communications endpoints, each endpoint including a specification of data communications parameters for a thread of execution on a compute node, including specifications of a client, a context, and a task, the compute nodes coupled for data communications through the PAMI, including establishing a data communications geometry, the geometry specifying, for tasks representing processes of execution of the parallel application, a set of endpoints that are used in collective operations of the PAMI including a plurality of endpoints for one of the tasks; receiving in endpoints of the geometry an instruction for a collective operation; and executing the instruction for a collective operation through the endpoints in dependence upon the geometry, including dividing data communications operations among the plurality of endpoints for one of the tasks.

Advanced computer techniques for inverse modeling of electric current in cardiac tissue

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

Hutchinson, S.A.; Romero, L.A.; Diegert, C.F.

1996-08-01

For many years, ECG`s and vector cardiograms have been the tools of choice for non-invasive diagnosis of cardiac conduction problems, such as found in reentrant tachycardia or Wolff-Parkinson-White (WPW) syndrome. Through skillful analysis of these skin-surface measurements of cardiac generated electric currents, a physician can deduce the general location of heart conduction irregularities. Using a combination of high-fidelity geometry modeling, advanced mathematical algorithms and massively parallel computing, Sandia`s approach would provide much more accurate information and thus allow the physician to pinpoint the source of an arrhythmia or abnormal conduction pathway.

Supersonic second order analysis and optimization program user's manual

NASA Technical Reports Server (NTRS)

Clever, W. C.

1984-01-01

Approximate nonlinear inviscid theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at supersonic and moderate hypersonic speeds were developed. Emphasis was placed on approaches that would be responsive to conceptual configuration design level of effort. Second order small disturbance theory was utilized to meet this objective. Numerical codes were developed for analysis and design of relatively general three dimensional geometries. Results from the computations indicate good agreement with experimental results for a variety of wing, body, and wing-body shapes. Case computational time of one minute on a CDC 176 are typical for practical aircraft arrangement.

Determination of the State of Strain of Large Floating Covers Using Unmanned Aerial Vehicle (UAV) Aided Photogrammetry

PubMed Central

Ong, Wern Hann; Chiu, Wing Kong; Kuen, Thomas; Kodikara, Jayantha

2017-01-01

Floating covers used in waste water treatment plants are one of the many structures formed with membrane materials. These structures are usually large and can spread over an area measuring 470 m × 170 m. The aim of this paper is to describe recent work to develop an innovative and effective approach for structural health monitoring (SHM) of such large membrane-like infrastructure. This paper will propose a potentially cost-effective non-contact approach for full-field strain and stress mapping using an unmanned aerial vehicle (UAV) mounted with a digital camera and a global positioning system (GPS) tracker. The aim is to use the images acquired by the UAV to define the geometry of the floating cover using photogrammetry. In this manner, any changes in the geometry of the floating cover due to forces acting beneath resulting from its deployment and usage can be determined. The time-scale for these changes is in terms of weeks and months. The change in the geometry can be implemented as input conditions to a finite element model (FEM) for stress prediction. This will facilitate the determination of the state of distress of the floating cover. This paper investigates the possibility of using data recorded from a UAV to predict the strain level and assess the health of such structures. An investigation was first conducted on a laboratory sized membrane structure instrumented with strain gauges for comparison against strains, which were computed from 3D scans of the membrane geometry. Upon validating the technique in the laboratory, it was applied to a more realistic scenario: an outdoor test membrane structure and capable UAV were constructed to see if the shape of the membrane could be computed. The membrane displacements were then used to calculate the membrane stress and strain, state demonstrating a new way to perform structural health monitoring on membrane structures. PMID:28788081

Determination of the State of Strain of Large Floating Covers Using Unmanned Aerial Vehicle (UAV) Aided Photogrammetry.

PubMed

Ong, Wern Hann; Chiu, Wing Kong; Kuen, Thomas; Kodikara, Jayantha

2017-07-28

Floating covers used in waste water treatment plants are one of the many structures formed with membrane materials. These structures are usually large and can spread over an area measuring 470 m × 170 m. The aim of this paper is to describe recent work to develop an innovative and effective approach for structural health monitoring (SHM) of such large membrane-like infrastructure. This paper will propose a potentially cost-effective non-contact approach for full-field strain and stress mapping using an unmanned aerial vehicle (UAV) mounted with a digital camera and a global positioning system (GPS) tracker. The aim is to use the images acquired by the UAV to define the geometry of the floating cover using photogrammetry. In this manner, any changes in the geometry of the floating cover due to forces acting beneath resulting from its deployment and usage can be determined. The time-scale for these changes is in terms of weeks and months. The change in the geometry can be implemented as input conditions to a finite element model (FEM) for stress prediction. This will facilitate the determination of the state of distress of the floating cover. This paper investigates the possibility of using data recorded from a UAV to predict the strain level and assess the health of such structures. An investigation was first conducted on a laboratory sized membrane structure instrumented with strain gauges for comparison against strains, which were computed from 3D scans of the membrane geometry. Upon validating the technique in the laboratory, it was applied to a more realistic scenario: an outdoor test membrane structure and capable UAV were constructed to see if the shape of the membrane could be computed. The membrane displacements were then used to calculate the membrane stress and strain, state demonstrating a new way to perform structural health monitoring on membrane structures.

NeuroTessMesh: A Tool for the Generation and Visualization of Neuron Meshes and Adaptive On-the-Fly Refinement.

PubMed

Garcia-Cantero, Juan J; Brito, Juan P; Mata, Susana; Bayona, Sofia; Pastor, Luis

2017-01-01

Gaining a better understanding of the human brain continues to be one of the greatest challenges for science, largely because of the overwhelming complexity of the brain and the difficulty of analyzing the features and behavior of dense neural networks. Regarding analysis, 3D visualization has proven to be a useful tool for the evaluation of complex systems. However, the large number of neurons in non-trivial circuits, together with their intricate geometry, makes the visualization of a neuronal scenario an extremely challenging computational problem. Previous work in this area dealt with the generation of 3D polygonal meshes that approximated the cells' overall anatomy but did not attempt to deal with the extremely high storage and computational cost required to manage a complex scene. This paper presents NeuroTessMesh, a tool specifically designed to cope with many of the problems associated with the visualization of neural circuits that are comprised of large numbers of cells. In addition, this method facilitates the recovery and visualization of the 3D geometry of cells included in databases, such as NeuroMorpho, and provides the tools needed to approximate missing information such as the soma's morphology. This method takes as its only input the available compact, yet incomplete, morphological tracings of the cells as acquired by neuroscientists. It uses a multiresolution approach that combines an initial, coarse mesh generation with subsequent on-the-fly adaptive mesh refinement stages using tessellation shaders. For the coarse mesh generation, a novel approach, based on the Finite Element Method, allows approximation of the 3D shape of the soma from its incomplete description. Subsequently, the adaptive refinement process performed in the graphic card generates meshes that provide good visual quality geometries at a reasonable computational cost, both in terms of memory and rendering time. All the described techniques have been integrated into NeuroTessMesh, available to the scientific community, to generate, visualize, and save the adaptive resolution meshes.

Rapid Geometry Creation for Computer-Aided Engineering Parametric Analyses: A Case Study Using ComGeom2 for Launch Abort System Design

NASA Technical Reports Server (NTRS)

Hawke, Veronica; Gage, Peter; Manning, Ted

2007-01-01

ComGeom2, a tool developed to generate Common Geometry representation for multidisciplinary analysis, has been used to create a large set of geometries for use in a design study requiring analysis by two computational codes. This paper describes the process used to generate the large number of configurations and suggests ways to further automate the process and make it more efficient for future studies. The design geometry for this study is the launch abort system of the NASA Crew Launch Vehicle.

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.

Modeling of ultrasonic wave propagation in composite laminates with realistic discontinuity representation.

PubMed

Zelenyak, Andreea-Manuela; Schorer, Nora; Sause, Markus G R

2018-02-01

This paper presents a method for embedding realistic defect geometries of a fiber reinforced material in a finite element modeling environment in order to simulate active ultrasonic inspection. When ultrasonic inspection is used experimentally to investigate the presence of defects in composite materials, the microscopic defect geometry may cause signal characteristics that are difficult to interpret. Hence, modeling of this interaction is key to improve our understanding and way of interpreting the acquired ultrasonic signals. To model the true interaction of the ultrasonic wave field with such defect structures as pores, cracks or delamination, a realistic three dimensional geometry reconstruction is required. We present a 3D-image based reconstruction process which converts computed tomography data in adequate surface representations ready to be embedded for processing with finite element methods. Subsequent modeling using these geometries uses a multi-scale and multi-physics simulation approach which results in quantitative A-Scan ultrasonic signals which can be directly compared with experimental signals. Therefore, besides the properties of the composite material, a full transducer implementation, piezoelectric conversion and simultaneous modeling of the attached circuit is applied. Comparison between simulated and experimental signals provides very good agreement in electrical voltage amplitude and the signal arrival time and thus validates the proposed modeling approach. Simulating ultrasound wave propagation in a medium with a realistic shape of the geometry clearly shows a difference in how the disturbance of the waves takes place and finally allows more realistic modeling of A-scans. Copyright © 2017 Elsevier B.V. All rights reserved.

Sinogram restoration in computed tomography with an edge-preserving penalty

PubMed Central

Little, Kevin J.; La Rivière, Patrick J.

2015-01-01

Purpose: With the goal of producing a less computationally intensive alternative to fully iterative penalized-likelihood image reconstruction, our group has explored the use of penalized-likelihood sinogram restoration for transmission tomography. Previously, we have exclusively used a quadratic penalty in our restoration objective function. However, a quadratic penalty does not excel at preserving edges while reducing noise. Here, we derive a restoration update equation for nonquadratic penalties. Additionally, we perform a feasibility study to extend our sinogram restoration method to a helical cone-beam geometry and clinical data. Methods: A restoration update equation for nonquadratic penalties is derived using separable parabolic surrogates (SPS). A method for calculating sinogram degradation coefficients for a helical cone-beam geometry is proposed. Using simulated data, sinogram restorations are performed using both a quadratic penalty and the edge-preserving Huber penalty. After sinogram restoration, Fourier-based analytical methods are used to obtain reconstructions, and resolution-noise trade-offs are investigated. For the fan-beam geometry, a comparison is made to image-domain SPS reconstruction using the Huber penalty. The effects of varying object size and contrast are also investigated. For the helical cone-beam geometry, we investigate the effect of helical pitch (axial movement/rotation). Huber-penalty sinogram restoration is performed on 3D clinical data, and the reconstructed images are compared to those generated with no restoration. Results: We find that by applying the edge-preserving Huber penalty to our sinogram restoration methods, the reconstructed image has a better resolution-noise relationship than an image produced using a quadratic penalty in the sinogram restoration. However, we find that this relatively straightforward approach to edge preservation in the sinogram domain is affected by the physical size of imaged objects in addition to the contrast across the edge. This presents some disadvantages of this method relative to image-domain edge-preserving methods, although the computational burden of the sinogram-domain approach is much lower. For a helical cone-beam geometry, we found applying sinogram restoration in 3D was reasonable and that pitch did not make a significant difference in the general effect of sinogram restoration. The application of Huber-penalty sinogram restoration to clinical data resulted in a reconstruction with less noise while retaining resolution. Conclusions: Sinogram restoration with the Huber penalty is able to provide better resolution-noise performance than restoration with a quadratic penalty. Additionally, sinogram restoration with the Huber penalty is feasible for helical cone-beam CT and can be applied to clinical data. PMID:25735286

Sinogram restoration in computed tomography with an edge-preserving penalty

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

Little, Kevin J., E-mail: little@uchicago.edu; La Rivière, Patrick J.

2015-03-15

Purpose: With the goal of producing a less computationally intensive alternative to fully iterative penalized-likelihood image reconstruction, our group has explored the use of penalized-likelihood sinogram restoration for transmission tomography. Previously, we have exclusively used a quadratic penalty in our restoration objective function. However, a quadratic penalty does not excel at preserving edges while reducing noise. Here, we derive a restoration update equation for nonquadratic penalties. Additionally, we perform a feasibility study to extend our sinogram restoration method to a helical cone-beam geometry and clinical data. Methods: A restoration update equation for nonquadratic penalties is derived using separable parabolic surrogatesmore » (SPS). A method for calculating sinogram degradation coefficients for a helical cone-beam geometry is proposed. Using simulated data, sinogram restorations are performed using both a quadratic penalty and the edge-preserving Huber penalty. After sinogram restoration, Fourier-based analytical methods are used to obtain reconstructions, and resolution-noise trade-offs are investigated. For the fan-beam geometry, a comparison is made to image-domain SPS reconstruction using the Huber penalty. The effects of varying object size and contrast are also investigated. For the helical cone-beam geometry, we investigate the effect of helical pitch (axial movement/rotation). Huber-penalty sinogram restoration is performed on 3D clinical data, and the reconstructed images are compared to those generated with no restoration. Results: We find that by applying the edge-preserving Huber penalty to our sinogram restoration methods, the reconstructed image has a better resolution-noise relationship than an image produced using a quadratic penalty in the sinogram restoration. However, we find that this relatively straightforward approach to edge preservation in the sinogram domain is affected by the physical size of imaged objects in addition to the contrast across the edge. This presents some disadvantages of this method relative to image-domain edge-preserving methods, although the computational burden of the sinogram-domain approach is much lower. For a helical cone-beam geometry, we found applying sinogram restoration in 3D was reasonable and that pitch did not make a significant difference in the general effect of sinogram restoration. The application of Huber-penalty sinogram restoration to clinical data resulted in a reconstruction with less noise while retaining resolution. Conclusions: Sinogram restoration with the Huber penalty is able to provide better resolution-noise performance than restoration with a quadratic penalty. Additionally, sinogram restoration with the Huber penalty is feasible for helical cone-beam CT and can be applied to clinical data.« less

Transonic Flow Field Analysis for Wing-Fuselage Configurations

NASA Technical Reports Server (NTRS)

Boppe, C. W.

1980-01-01

A computational method for simulating the aerodynamics of wing-fuselage configurations at transonic speeds is developed. The finite difference scheme is characterized by a multiple embedded mesh system coupled with a modified or extended small disturbance flow equation. This approach permits a high degree of computational resolution in addition to coordinate system flexibility for treating complex realistic aircraft shapes. To augment the analysis method and permit applications to a wide range of practical engineering design problems, an arbitrary fuselage geometry modeling system is incorporated as well as methodology for computing wing viscous effects. Configuration drag is broken down into its friction, wave, and lift induced components. Typical computed results for isolated bodies, isolated wings, and wing-body combinations are presented. The results are correlated with experimental data. A computer code which employs this methodology is described.

Structural elucidation of antihemorrhage drug molecule Diethylammonium 2,5-dihydroxybenzene sulfonate - an insilico approach

NASA Astrophysics Data System (ADS)

Kumar, S. Anil; Bhaskar, BL

2018-02-01

Ab-initio computational study of antihemorrhage drug molecule diethylammonium 2,5-dihydroxybenzene sulfonate, popularly known as ethamsylate, has been attempted using Gaussian 09. The optimized molecular geometry has been envisaged using density functional theory method at B3LYP/6-311 basis set. Different geometrical parameters like bond lengths and bond angles were computed and compared against the experimental results available in literature. Fourier transform infrared scanning of the title molecule was performed and vibrational frequencies were also computed using Gaussian software. The presence of O-H---O hydrogen bonds between C6H5O5S- anions and N-H---O hydrogen bonds between anion and cation is evident in the computational studies also. In general, satisfactory agreement of concordance has been observed between computational and experimental results.

Modeling parameterized geometry in GPU-based Monte Carlo particle transport simulation for radiotherapy.

PubMed

Chi, Yujie; Tian, Zhen; Jia, Xun

2016-08-07

Monte Carlo (MC) particle transport simulation on a graphics-processing unit (GPU) platform has been extensively studied recently due to the efficiency advantage achieved via massive parallelization. Almost all of the existing GPU-based MC packages were developed for voxelized geometry. This limited application scope of these packages. The purpose of this paper is to develop a module to model parametric geometry and integrate it in GPU-based MC simulations. In our module, each continuous region was defined by its bounding surfaces that were parameterized by quadratic functions. Particle navigation functions in this geometry were developed. The module was incorporated to two previously developed GPU-based MC packages and was tested in two example problems: (1) low energy photon transport simulation in a brachytherapy case with a shielded cylinder applicator and (2) MeV coupled photon/electron transport simulation in a phantom containing several inserts of different shapes. In both cases, the calculated dose distributions agreed well with those calculated in the corresponding voxelized geometry. The averaged dose differences were 1.03% and 0.29%, respectively. We also used the developed package to perform simulations of a Varian VS 2000 brachytherapy source and generated a phase-space file. The computation time under the parameterized geometry depended on the memory location storing the geometry data. When the data was stored in GPU's shared memory, the highest computational speed was achieved. Incorporation of parameterized geometry yielded a computation time that was ~3 times of that in the corresponding voxelized geometry. We also developed a strategy to use an auxiliary index array to reduce frequency of geometry calculations and hence improve efficiency. With this strategy, the computational time ranged in 1.75-2.03 times of the voxelized geometry for coupled photon/electron transport depending on the voxel dimension of the auxiliary index array, and in 0.69-1.23 times for photon only transport.

Aircraft Engine Noise Scattering - A Discontinuous Spectral Element Approach

NASA Technical Reports Server (NTRS)

Stanescu, D.; Hussaini, M. Y.; Farassat, F.

2002-01-01

The paper presents a time-domain method for computation of sound radiation from aircraft engine sources to the far-field. The effects of nonuniform flow around the aircraft and scattering of sound by fuselage and wings are accounted for in the formulation. Our approach is based on the discretization of the inviscid flow equations through a collocation form of the Discontinuous Galerkin spectral element method. An isoparametric representation of the underlying geometry is used in order to take full advantage of the spectral accuracy of the method. Largescale computations are made possible by a parallel implementation based on message passing. Results obtained for radiation from an axisymmetric nacelle alone are compared with those obtained when the same nacelle is installed in a generic con.guration, with and without a wing.

Experimental and Computational Study of the Flow past a Simplified Geometry of an Engine/Pylon/Wing Installation at low velocity/moderate incidence flight conditions

NASA Astrophysics Data System (ADS)

Bury, Yannick; Lucas, Matthieu; Bonnaud, Cyril; Joly, Laurent; ISAE Team; Airbus Team

2014-11-01

We study numerically and experimentally the vortices that develop past a model geometry of a wing equipped with pylon-mounted engine at low speed/moderate incidence flight conditions. For such configuration, the presence of the powerplant installation under the wing initiates a complex, unsteady vortical flow field at the nacelle/pylon/wing junctions. Its interaction with the upper wing boundary layer causes a drop of aircraft performances. In order to decipher the underlying physics, this study is initially conducted on a simplified geometry at a Reynolds number of 200000, based on the chord wing and on the freestream velocity. Two configurations of angle of attack and side-slip angle are investigated. This work relies on unsteady Reynolds Averaged Navier Stokes computations, oil flow visualizations and stereoscopic Particle Image Velocimetry measurements. The vortex dynamics thus produced is described in terms of vortex core position, intensity, size and turbulent intensity thanks to a vortex tracking approach. In addition, the analysis of the velocity flow fields obtained from PIV highlights the influence of the longitudinal vortex initiated at the pylon/wing junction on the separation process of the boundary layer near the upper wing leading-edge.

Diffusion Monte Carlo studies of MB-pol (H2O)2-6 and (D2O)2-6 clusters: Structures and binding energies

NASA Astrophysics Data System (ADS)

Mallory, Joel D.; Mandelshtam, Vladimir A.

2016-08-01

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H2O)2-6 clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitive to the isotope substitution. Most remarkably, the ground state of the (H2O)6 hexamer is represented by four distinct cage structures, while that of (D2O)6 is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H2O)6 and (D2O)6, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.

Viscous flow computations for elliptical two-duct version of the SSME hot gas manifold

NASA Technical Reports Server (NTRS)

Roger, R. P.

1986-01-01

The objective of the effort was to numerically simulate viscous subsonic flow in a proposed elliptical two-duct version of the fuel side Hot Gas Manifold (HGM) for the Space Shuttle Main Engine (SSME). The numerical results were to complement both water flow and air flow experiments in the two-duct geometry performed at NASA-MSFC and Rocketdyne. The three-dimensional character of the HGM consists of two essentially different geometries. The first part of the construction is a concentric shell duct structure which channels the gases from a turbine exit into the second part comprised of two cylindrically shaped transfer ducts. The initial concentric shell portion can be further subdivided into a turnaround section and a bowl section. The turnaround duct (TAD) changes the direction of the mean flow by 180 degress from a smaller radius to a larger radius duct which discharges into the bowl. The cylindrical transfer ducts are attached to the bowl on one side thus providing a plane of symmetry midway between the two. Centerline flow distance from the TAD inlet to the transfer duct exit is approximately two feet. Details of the approach used to numerically simulate laminar or turbulent flow in the HGM geometry are presented. Computational results are presented and discussed.

Robot Geometry and the High School Curriculum.

ERIC Educational Resources Information Center

Meyer, Walter

1988-01-01

Description of the field of robotics and its possible use in high school computational geometry classes emphasizes motion planning exercises and computer graphics displays. Eleven geometrical problems based on robotics are presented along with the correct solutions and explanations. (LRW)

Automated Measurement of Patient-Specific Tibial Slopes from MRI

PubMed Central

Amerinatanzi, Amirhesam; Summers, Rodney K.; Ahmadi, Kaveh; Goel, Vijay K.; Hewett, Timothy E.; Nyman, Edward

2017-01-01

Background: Multi-planar proximal tibial slopes may be associated with increased likelihood of osteoarthritis and anterior cruciate ligament injury, due in part to their role in checking the anterior-posterior stability of the knee. Established methods suffer repeatability limitations and lack computational efficiency for intuitive clinical adoption. The aims of this study were to develop a novel automated approach and to compare the repeatability and computational efficiency of the approach against previously established methods. Methods: Tibial slope geometries were obtained via MRI and measured using an automated Matlab-based approach. Data were compared for repeatability and evaluated for computational efficiency. Results: Mean lateral tibial slope (LTS) for females (7.2°) was greater than for males (1.66°). Mean LTS in the lateral concavity zone was greater for females (7.8° for females, 4.2° for males). Mean medial tibial slope (MTS) for females was greater (9.3° vs. 4.6°). Along the medial concavity zone, female subjects demonstrated greater MTS. Conclusion: The automated method was more repeatable and computationally efficient than previously identified methods and may aid in the clinical assessment of knee injury risk, inform surgical planning, and implant design efforts. PMID:28952547

Automating quantum experiment control

NASA Astrophysics Data System (ADS)

Stevens, Kelly E.; Amini, Jason M.; Doret, S. Charles; Mohler, Greg; Volin, Curtis; Harter, Alexa W.

2017-03-01

The field of quantum information processing is rapidly advancing. As the control of quantum systems approaches the level needed for useful computation, the physical hardware underlying the quantum systems is becoming increasingly complex. It is already becoming impractical to manually code control for the larger hardware implementations. In this chapter, we will employ an approach to the problem of system control that parallels compiler design for a classical computer. We will start with a candidate quantum computing technology, the surface electrode ion trap, and build a system instruction language which can be generated from a simple machine-independent programming language via compilation. We incorporate compile time generation of ion routing that separates the algorithm description from the physical geometry of the hardware. Extending this approach to automatic routing at run time allows for automated initialization of qubit number and placement and additionally allows for automated recovery after catastrophic events such as qubit loss. To show that these systems can handle real hardware, we present a simple demonstration system that routes two ions around a multi-zone ion trap and handles ion loss and ion placement. While we will mainly use examples from transport-based ion trap quantum computing, many of the issues and solutions are applicable to other architectures.

Center for computation and visualization of geometric structures. Final report, 1992 - 1995

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

NONE

1995-11-01

This report describes the overall goals and the accomplishments of the Geometry Center of the University of Minnesota, whose mission is to develop, support, and promote computational tools for visualizing geometric structures, for facilitating communication among mathematical and computer scientists and between these scientists and the public at large, and for stimulating research in geometry.

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

NASA Technical Reports Server (NTRS)

McCloud, Peter L.

2010-01-01

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

Examining the Impact of an Integrative Method of Using Technology on Students' Achievement and Efficiency of Computer Usage and on Pedagogical Procedure in Geometry

ERIC Educational Resources Information Center

Gurevich, Irina; Gurev, Dvora

2012-01-01

In the current study we follow the development of the pedagogical procedure for the course "Constructions in Geometry" that resulted from using dynamic geometry software (DGS), where the computer became an integral part of the educational process. Furthermore, we examine the influence of integrating DGS into the course on students' achievement and…

Computing Intrinsic Images.

DTIC Science & Technology

1986-08-01

most of the algorithms fail when applied to real images. (2) Usually the constraints from the geometry and the physics of the problem are not enough...large subset of real images), and so most of the algorithms fail when applied to real images. (2) Usually the constraints from the geometry and the...constraints from the geometry and the physics of the problem are not enough to guarantee uniqueness of the computed parameters. In this case, strong

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.

Dimensionality reduction based on distance preservation to local mean for symmetric positive definite matrices and its application in brain-computer interfaces

NASA Astrophysics Data System (ADS)

Davoudi, Alireza; Shiry Ghidary, Saeed; Sadatnejad, Khadijeh

2017-06-01

Objective. In this paper, we propose a nonlinear dimensionality reduction algorithm for the manifold of symmetric positive definite (SPD) matrices that considers the geometry of SPD matrices and provides a low-dimensional representation of the manifold with high class discrimination in a supervised or unsupervised manner. Approach. The proposed algorithm tries to preserve the local structure of the data by preserving distances to local means (DPLM) and also provides an implicit projection matrix. DPLM is linear in terms of the number of training samples. Main results. We performed several experiments on the multi-class dataset IIa from BCI competition IV and two other datasets from BCI competition III including datasets IIIa and IVa. The results show that our approach as dimensionality reduction technique—leads to superior results in comparison with other competitors in the related literature because of its robustness against outliers and the way it preserves the local geometry of the data. Significance. The experiments confirm that the combination of DPLM with filter geodesic minimum distance to mean as the classifier leads to superior performance compared with the state of the art on brain-computer interface competition IV dataset IIa. Also the statistical analysis shows that our dimensionality reduction method performs significantly better than its competitors.

A 3D, fully Eulerian, VOF-based solver to study the interaction between two fluids and moving rigid bodies using the fictitious domain method

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Raessi, Mehdi

2016-04-01

We present a three-dimensional (3D) and fully Eulerian approach to capturing the interaction between two fluids and moving rigid structures by using the fictitious domain and volume-of-fluid (VOF) methods. The solid bodies can have arbitrarily complex geometry and can pierce the fluid-fluid interface, forming contact lines. The three-phase interfaces are resolved and reconstructed by using a VOF-based methodology. Then, a consistent scheme is employed for transporting mass and momentum, allowing for simulations of three-phase flows of large density ratios. The Eulerian approach significantly simplifies numerical resolution of the kinematics of rigid bodies of complex geometry and with six degrees of freedom. The fluid-structure interaction (FSI) is computed using the fictitious domain method. The methodology was developed in a message passing interface (MPI) parallel framework accelerated with graphics processing units (GPUs). The computationally intensive solution of the pressure Poisson equation is ported to GPUs, while the remaining calculations are performed on CPUs. The performance and accuracy of the methodology are assessed using an array of test cases, focusing individually on the flow solver and the FSI in surface-piercing configurations. Finally, an application of the proposed methodology in simulations of the ocean wave energy converters is presented.

Static and free-vibration analyses of cracks in thin-shell structures based on an isogeometric-meshfree coupling approach

NASA Astrophysics Data System (ADS)

Nguyen-Thanh, Nhon; Li, Weidong; Zhou, Kun

2018-03-01

This paper develops a coupling approach which integrates the meshfree method and isogeometric analysis (IGA) for static and free-vibration analyses of cracks in thin-shell structures. In this approach, the domain surrounding the cracks is represented by the meshfree method while the rest domain is meshed by IGA. The present approach is capable of preserving geometry exactness and high continuity of IGA. The local refinement is achieved by adding the nodes along the background cells in the meshfree domain. Moreover, the equivalent domain integral technique for three-dimensional problems is derived from the additional Kirchhoff-Love theory to compute the J-integral for the thin-shell model. The proposed approach is able to address the problems involving through-the-thickness cracks without using additional rotational degrees of freedom, which facilitates the enrichment strategy for crack tips. The crack tip enrichment effects and the stress distribution and displacements around the crack tips are investigated. Free vibrations of cracks in thin shells are also analyzed. Numerical examples are presented to demonstrate the accuracy and computational efficiency of the coupling approach.

Computation of three-phase capillary entry pressures and arc menisci configurations in pore geometries from 2D rock images: A combinatorial approach

NASA Astrophysics Data System (ADS)

Zhou, Yingfang; Helland, Johan Olav; Hatzignatiou, Dimitrios G.

2014-07-01

We present a semi-analytical, combinatorial approach to compute three-phase capillary entry pressures for gas invasion into pore throats with constant cross-sections of arbitrary shapes that are occupied by oil and/or water. For a specific set of three-phase capillary pressures, geometrically allowed gas/oil, oil/water and gas/water arc menisci are determined by moving two circles in opposite directions along the pore/solid boundary for each fluid pair such that the contact angle is defined at the front circular arcs. Intersections of the two circles determine the geometrically allowed arc menisci for each fluid pair. The resulting interfaces are combined systematically to allow for all geometrically possible three-phase configuration changes. The three-phase extension of the Mayer and Stowe - Princen method is adopted to calculate capillary entry pressures for all determined configuration candidates, from which the most favorable gas invasion configuration is determined. The model is validated by comparing computed three-phase capillary entry pressures and corresponding fluid configurations with analytical solutions in idealized triangular star-shaped pores. It is demonstrated that the model accounts for all scenarios that have been analyzed previously in these shapes. Finally, three-phase capillary entry pressures and associated fluid configurations are computed in throat cross-sections extracted from segmented SEM images of Bentheim sandstone. The computed gas/oil capillary entry pressures account for the expected dependence of oil/water capillary pressure in spreading and non-spreading fluid systems at the considered wetting conditions. Because these geometries are irregular and include constrictions, we introduce three-phase displacements that have not been identified previously in pore-network models that are based on idealized pore shapes. However, in the limited number of pore geometries considered in this work, we find that the favorable displacements are not generically different from those already encountered in network models previously, except that the size and shape of oil layers that are surrounded by gas and water are described more realistically. The significance of the results for describing oil connectivity in porous media accurately can only be evaluated by including throats with more complex cross-sections in three-phase pore-network models.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include methods that 1) explicitly model the three-dimensional geometry of pore spaces and 2) those that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of class 1, based on direct numerical simulation using computational fluid dynamics (CFD) codes, against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of class 1 based on the immersed-boundary method (IMB),more » lattice Boltzmann method (LBM), smoothed particle hydrodynamics (SPH), as well as a model of class 2 (a pore-network model or PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and nonreactive solute transport, and intercompare the model results with previously reported experimental observations. Experimental observations are limited to measured pore-scale velocities, so solute transport comparisons are made only among the various models. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations).« less

HT2DINV: A 2D forward and inverse code for steady-state and transient hydraulic tomography problems

NASA Astrophysics Data System (ADS)

Soueid Ahmed, A.; Jardani, A.; Revil, A.; Dupont, J. P.

2015-12-01

Hydraulic tomography is a technique used to characterize the spatial heterogeneities of storativity and transmissivity fields. The responses of an aquifer to a source of hydraulic stimulations are used to recover the features of the estimated fields using inverse techniques. We developed a 2D free source Matlab package for performing hydraulic tomography analysis in steady state and transient regimes. The package uses the finite elements method to solve the ground water flow equation for simple or complex geometries accounting for the anisotropy of the material properties. The inverse problem is based on implementing the geostatistical quasi-linear approach of Kitanidis combined with the adjoint-state method to compute the required sensitivity matrices. For undetermined inverse problems, the adjoint-state method provides a faster and more accurate approach for the evaluation of sensitivity matrices compared with the finite differences method. Our methodology is organized in a way that permits the end-user to activate parallel computing in order to reduce the computational burden. Three case studies are investigated demonstrating the robustness and efficiency of our approach for inverting hydraulic parameters.

Methods of Information Geometry to model complex shapes

NASA Astrophysics Data System (ADS)

De Sanctis, A.; Gattone, S. A.

2016-09-01

In this paper, a new statistical method to model patterns emerging in complex systems is proposed. A framework for shape analysis of 2- dimensional landmark data is introduced, in which each landmark is represented by a bivariate Gaussian distribution. From Information Geometry we know that Fisher-Rao metric endows the statistical manifold of parameters of a family of probability distributions with a Riemannian metric. Thus this approach allows to reconstruct the intermediate steps in the evolution between observed shapes by computing the geodesic, with respect to the Fisher-Rao metric, between the corresponding distributions. Furthermore, the geodesic path can be used for shape predictions. As application, we study the evolution of the rat skull shape. A future application in Ophthalmology is introduced.

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

NASA Technical Reports Server (NTRS)

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

2004-01-01

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

Predictor-based multivariable closed-loop system identification of the EXTRAP T2R reversed field pinch external plasma response

NASA Astrophysics Data System (ADS)

Olofsson, K. Erik J.; Brunsell, Per R.; Rojas, Cristian R.; Drake, James R.; Hjalmarsson, Håkan

2011-08-01

The usage of computationally feasible overparametrized and nonregularized system identification signal processing methods is assessed for automated determination of the full reversed-field pinch external plasma response spectrum for the experiment EXTRAP T2R. No assumptions on the geometry of eigenmodes are imposed. The attempted approach consists of high-order autoregressive exogenous estimation followed by Markov block coefficient construction and Hankel matrix singular value decomposition. It is seen that the obtained 'black-box' state-space models indeed can be compared with the commonplace ideal magnetohydrodynamics (MHD) resistive thin-shell model in cylindrical geometry. It is possible to directly map the most unstable autodetected empirical system pole to the corresponding theoretical resistive shell MHD eigenmode.

Algebraic multigrid domain and range decomposition (AMG-DD / AMG-RD)*

DOE PAGES

Bank, R.; Falgout, R. D.; Jones, T.; ...

2015-10-29

In modern large-scale supercomputing applications, algebraic multigrid (AMG) is a leading choice for solving matrix equations. However, the high cost of communication relative to that of computation is a concern for the scalability of traditional implementations of AMG on emerging architectures. This paper introduces two new algebraic multilevel algorithms, algebraic multigrid domain decomposition (AMG-DD) and algebraic multigrid range decomposition (AMG-RD), that replace traditional AMG V-cycles with a fully overlapping domain decomposition approach. While the methods introduced here are similar in spirit to the geometric methods developed by Brandt and Diskin [Multigrid solvers on decomposed domains, in Domain Decomposition Methods inmore » Science and Engineering, Contemp. Math. 157, AMS, Providence, RI, 1994, pp. 135--155], Mitchell [Electron. Trans. Numer. Anal., 6 (1997), pp. 224--233], and Bank and Holst [SIAM J. Sci. Comput., 22 (2000), pp. 1411--1443], they differ primarily in that they are purely algebraic: AMG-RD and AMG-DD trade communication for computation by forming global composite “grids” based only on the matrix, not the geometry. (As is the usual AMG convention, “grids” here should be taken only in the algebraic sense, regardless of whether or not it corresponds to any geometry.) Another important distinguishing feature of AMG-RD and AMG-DD is their novel residual communication process that enables effective parallel computation on composite grids, avoiding the all-to-all communication costs of the geometric methods. The main purpose of this paper is to study the potential of these two algebraic methods as possible alternatives to existing AMG approaches for future parallel machines. As a result, this paper develops some theoretical properties of these methods and reports on serial numerical tests of their convergence properties over a spectrum of problem parameters.« less

Teacher's Guide to Secondary Mathematics.

ERIC Educational Resources Information Center

Duval County Schools, Jacksonville, FL.

This is a teacher's guide to secondary school mathematics. Developed for use in the Duval County Public Schools, Jacksonville, Florida. Areas of mathematics covered are algebra, analysis, calculus, computer literacy, computer science, geometry, analytic geometry, general mathematics, consumer mathematics, pre-algebra, probability and statistics,…

Stereo reconstruction from multiperspective panoramas.

PubMed

Li, Yin; Shum, Heung-Yeung; Tang, Chi-Keung; Szeliski, Richard

2004-01-01

A new approach to computing a panoramic (360 degrees) depth map is presented in this paper. Our approach uses a large collection of images taken by a camera whose motion has been constrained to planar concentric circles. We resample regular perspective images to produce a set of multiperspective panoramas and then compute depth maps directly from these resampled panoramas. Our panoramas sample uniformly in three dimensions: rotation angle, inverse radial distance, and vertical elevation. The use of multiperspective panoramas eliminates the limited overlap present in the original input images and, thus, problems as in conventional multibaseline stereo can be avoided. Our approach differs from stereo matching of single-perspective panoramic images taken from different locations, where the epipolar constraints are sine curves. For our multiperspective panoramas, the epipolar geometry, to the first order approximation, consists of horizontal lines. Therefore, any traditional stereo algorithm can be applied to multiperspective panoramas with little modification. In this paper, we describe two reconstruction algorithms. The first is a cylinder sweep algorithm that uses a small number of resampled multiperspective panoramas to obtain dense 3D reconstruction. The second algorithm, in contrast, uses a large number of multiperspective panoramas and takes advantage of the approximate horizontal epipolar geometry inherent in multiperspective panoramas. It comprises a novel and efficient 1D multibaseline matching technique, followed by tensor voting to extract the depth surface. Experiments show that our algorithms are capable of producing comparable high quality depth maps which can be used for applications such as view interpolation.

Multigrid Methods for Aerodynamic Problems in Complex Geometries

NASA Technical Reports Server (NTRS)

Caughey, David A.

1995-01-01

Work has been directed at the development of efficient multigrid methods for the solution of aerodynamic problems involving complex geometries, including the development of computational methods for the solution of both inviscid and viscous transonic flow problems. The emphasis is on problems of complex, three-dimensional geometry. The methods developed are based upon finite-volume approximations to both the Euler and the Reynolds-Averaged Navier-Stokes equations. The methods are developed for use on multi-block grids using diagonalized implicit multigrid methods to achieve computational efficiency. The work is focused upon aerodynamic problems involving complex geometries, including advanced engine inlets.

Automated muscle wrapping using finite element contact detection.

PubMed

Favre, Philippe; Gerber, Christian; Snedeker, Jess G

2010-07-20

Realistic muscle path representation is essential to musculoskeletal modeling of joint function. Algorithms predicting these muscle paths typically rely on a labor intensive predefinition of via points or underlying geometries to guide wrapping for given joint positions. While muscle wrapping using anatomically precise three-dimensional (3D) finite element (FE) models of bone and muscle has been achieved, computational expense and pre-processing associated with this approach exclude its use in applications such as subject-specific modeling. With the intention of combining advantageous features of both approaches, an intermediate technique relying on contact detection capabilities of commercial FE packages is presented. We applied the approach to the glenohumeral joint, and validated the method by comparison against existing experimental data. Individual muscles were modeled as a straight series of deformable beam elements and bones as anatomically precise 3D rigid bodies. Only the attachment locations and a default orientation of the undeformed muscle segment were pre-defined. The joint was then oriented in a static position of interest. The muscle segment free end was then moved along the shortest Euclidean path to its origin on the scapula, wrapping the muscle along bone surfaces by relying on software contact detection. After wrapping for a given position, the resulting moment arm was computed as the perpendicular distance from the line of action vector to the humeral head center of rotation. This approach reasonably predicted muscle length and moment arm for 27 muscle segments when compared to experimental measurements over a wide range of shoulder motion. Artificial via points or underlying contact geometries were avoided, contact detection and multiobject wrapping on the bone surfaces were automatic, and low computational cost permitted wrapping of individual muscles within seconds on a standard desktop PC. These advantages may be valuable for both general and subject-specific musculoskeletal modeling. 2010 Elsevier Ltd. All rights reserved.

Computational models of airway branching morphogenesis.

PubMed

Varner, Victor D; Nelson, Celeste M

2017-07-01

The bronchial network of the mammalian lung consists of millions of dichotomous branches arranged in a highly complex, space-filling tree. Recent computational models of branching morphogenesis in the lung have helped uncover the biological mechanisms that construct this ramified architecture. In this review, we focus on three different theoretical approaches - geometric modeling, reaction-diffusion modeling, and continuum mechanical modeling - and discuss how, taken together, these models have identified the geometric principles necessary to build an efficient bronchial network, as well as the patterning mechanisms that specify airway geometry in the developing embryo. We emphasize models that are integrated with biological experiments and suggest how recent progress in computational modeling has advanced our understanding of airway branching morphogenesis. Copyright © 2016 Elsevier Ltd. All rights reserved.

Design and Analysis Tools for Supersonic Inlets

NASA Technical Reports Server (NTRS)

Slater, John W.; Folk, Thomas C.

2009-01-01

Computational tools are being developed for the design and analysis of supersonic inlets. The objective is to update existing tools and provide design and low-order aerodynamic analysis capability for advanced inlet concepts. The Inlet Tools effort includes aspects of creating an electronic database of inlet design information, a document describing inlet design and analysis methods, a geometry model for describing the shape of inlets, and computer tools that implement the geometry model and methods. The geometry model has a set of basic inlet shapes that include pitot, two-dimensional, axisymmetric, and stream-traced inlet shapes. The inlet model divides the inlet flow field into parts that facilitate the design and analysis methods. The inlet geometry model constructs the inlet surfaces through the generation and transformation of planar entities based on key inlet design factors. Future efforts will focus on developing the inlet geometry model, the inlet design and analysis methods, a Fortran 95 code to implement the model and methods. Other computational platforms, such as Java, will also be explored.

Simulation Study of CO2-EOR in Tight Oil Reservoirs with Complex Fracture Geometries

PubMed Central

Zuloaga-Molero, Pavel; Yu, Wei; Xu, Yifei; Sepehrnoori, Kamy; Li, Baozhen

2016-01-01

The recent development of tight oil reservoirs has led to an increase in oil production in the past several years due to the progress in horizontal drilling and hydraulic fracturing. However, the expected oil recovery factor from these reservoirs is still very low. CO2-based enhanced oil recovery is a suitable solution to improve the recovery. One challenge of the estimation of the recovery is to properly model complex hydraulic fracture geometries which are often assumed to be planar due to the limitation of local grid refinement approach. More flexible methods like the use of unstructured grids can significantly increase the computational demand. In this study, we introduce an efficient methodology of the embedded discrete fracture model to explicitly model complex fracture geometries. We build a compositional reservoir model to investigate the effects of complex fracture geometries on performance of CO2 Huff-n-Puff and CO2 continuous injection. The results confirm that the appropriate modelling of the fracture geometry plays a critical role in the estimation of the incremental oil recovery. This study also provides new insights into the understanding of the impacts of CO2 molecular diffusion, reservoir permeability, and natural fractures on the performance of CO2-EOR processes in tight oil reservoirs. PMID:27628131

CAGI: Computer Aided Grid Interface. A work in progress

NASA Technical Reports Server (NTRS)

Soni, Bharat K.; Yu, Tzu-Yi; Vaughn, David

1992-01-01

Progress realized in the development of a Computer Aided Grid Interface (CAGI) software system in integrating CAD/CAM geometric system output and/or Interactive Graphics Exchange Standard (IGES) files, geometry manipulations associated with grid generation, and robust grid generation methodologies is presented. CAGI is being developed in a modular fashion and will offer fast, efficient and economical response to geometry/grid preparation, allowing the ability to upgrade basic geometry in a step-by-step fashion interactively and under permanent visual control along with minimizing the differences between the actual hardware surface descriptions and corresponding numerical analog. The computer code GENIE is used as a basis. The Non-Uniform Rational B-Splines (NURBS) representation of sculptured surfaces is utilized for surface grid redistribution. The computer aided analysis system, PATRAN, is adapted as a CAD/CAM system. The progress realized in NURBS surface grid generation, the development of IGES transformer, and geometry adaption using PATRAN will be presented along with their applicability to grid generation associated with rocket propulsion applications.

Modeling Endovascular Coils as Heterogeneous Porous Media

NASA Astrophysics Data System (ADS)

Yadollahi Farsani, H.; Herrmann, M.; Chong, B.; Frakes, D.

2016-12-01

Minimally invasive surgeries are the stat-of-the-art treatments for many pathologies. Treating brain aneurysms is no exception; invasive neurovascular clipping is no longer the only option and endovascular coiling has introduced itself as the most common treatment. Coiling isolates the aneurysm from blood circulation by promoting thrombosis within the aneurysm. One approach to studying intra-aneurysmal hemodynamics consists of virtually deploying finite element coil models and then performing computational fluid dynamics. However, this approach is often computationally expensive and requires extensive resources to perform. The porous medium approach has been considered as an alternative to the conventional coil modeling approach because it lessens the complexities of computational fluid dynamics simulations by reducing the number of mesh elements needed to discretize the domain. There have been a limited number of attempts at treating the endovascular coils as homogeneous porous media. However, the heterogeneity associated with coil configurations requires a more accurately defined porous medium in which the porosity and permeability change throughout the domain. We implemented this approach by introducing a lattice of sample volumes and utilizing techniques available in the field of interactive computer graphics. We observed that the introduction of the heterogeneity assumption was associated with significant changes in simulated aneurysmal flow velocities as compared to the homogeneous assumption case. Moreover, as the sample volume size was decreased, the flow velocities approached an asymptotical value, showing the importance of the sample volume size selection. These results demonstrate that the homogeneous assumption for porous media that are inherently heterogeneous can lead to considerable errors. Additionally, this modeling approach allowed us to simulate post-treatment flows without considering the explicit geometry of a deployed endovascular coil mass, greatly simplifying computation.

Validation of Slosh Modeling Approach Using STAR-CCM+

NASA Technical Reports Server (NTRS)

Benson, David J.; Ng, Wanyi

2018-01-01

Without an adequate understanding of propellant slosh, the spacecraft attitude control system may be inadequate to control the spacecraft or there may be an unexpected loss of science observation time due to higher slosh settling times. Computational fluid dynamics (CFD) is used to model propellant slosh. STAR-CCM+ is a commercially available CFD code. This paper seeks to validate the CFD modeling approach via a comparison between STAR-CCM+ liquid slosh modeling results and experimental, empirically, and analytically derived results. The geometries examined are a bare right cylinder tank and a right cylinder with a single ring baffle.

Accurate transport properties for H–CO and H–CO{sub 2}

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

Dagdigian, Paul J., E-mail: pjdagdigian@jhu.edu

2015-08-07

Transport properties for collisions of hydrogen atoms with CO and CO{sub 2} have been computed by means of quantum scattering calculations. The carbon oxides are important species in hydrocarbon combustion. The following potential energy surfaces (PES’s) for the interaction of the molecule fixed in its equilibrium geometry were employed: for H–CO, the PES was taken from the work of Song et al. [J. Phys. Chem. A 117, 7571 (2013)], while the PES for H–CO{sub 2} was computed in this study by a restricted coupled cluster method that included single, double, and (perturbatively) triple excitations. The computed transport properties were foundmore » to be significantly different from those computed by the conventional approach that employs isotropic Lennard-Jones (12-6) potentials. The effect of using the presently computed accurate transport properties in 1-dimensional combustion simulations of methane-air flames was investigated.« less

Scaling behavior of ground-state energy cluster expansion for linear polyenes

NASA Astrophysics Data System (ADS)

Griffin, L. L.; Wu, Jian; Klein, D. J.; Schmalz, T. G.; Bytautas, L.

Ground-state energies for linear-chain polyenes are additively expanded in a sequence of terms for chemically relevant conjugated substructures of increasing size. The asymptotic behavior of the large-substructure limit (i.e., high-polymer limit) is investigated as a means of characterizing the rapidity of convergence and consequent utility of this energy cluster expansion. Consideration is directed to computations via: simple Hückel theory, a refined Hückel scheme with geometry optimization, restricted Hartree-Fock self-consistent field (RHF-SCF) solutions of fixed bond-length Parisier-Parr-Pople (PPP)/Hubbard models, and ab initio SCF approaches with and without geometry optimization. The cluster expansion in what might be described as the more "refined" approaches appears to lead to qualitatively more rapid convergence: exponentially fast as opposed to an inverse power at the simple Hückel or SCF-Hubbard levels. The substructural energy cluster expansion then seems to merit special attention. Its possible utility in making accurate extrapolations from finite systems to extended polymers is noted.

A new approach for the design of hypersonic scramjet inlets

NASA Astrophysics Data System (ADS)

Raj, N. Om Prakash; Venkatasubbaiah, K.

2012-08-01

A new methodology has been developed for the design of hypersonic scramjet inlets using gas dynamic relations. The approach aims to find the optimal inlet geometry which has maximum total pressure recovery at a prescribed design free stream Mach number. The design criteria for inlet is chosen as shock-on-lip condition which ensures maximum capture area and minimum intake length. Designed inlet geometries are simulated using computational fluid dynamics analysis. The effects of 1D, 2D inviscid and viscous effects on performance of scramjet inlet are reported here. A correction factor in inviscid design is reported for viscous effects to obtain shock-on-lip condition. A parametric study is carried out for the effect of Mach number at the beginning of isolator for the design of scramjet inlets. Present results show that 2D and viscous effects are significant on performance of scramjet inlet. Present simulation results are matching very well with the experimental results available from the literature.

A hybrid structured-unstructured grid method for unsteady turbomachinery flow computations

NASA Technical Reports Server (NTRS)

Mathur, Sanjay R.; Madavan, Nateri K.; Rajagopalan, R. G.

1993-01-01

A hybrid grid technique for the solution of 2D, unsteady flows is developed. This technique is capable of handling complex, multiple component geometries in relative motion, such as those encountered in turbomachinery. The numerical approach utilizes a mixed structured-unstructured zonal grid topology along with modeling equations and solution methods that are most appropriate in the individual domains, therefore combining the advantages of both structured and unstructured grid techniques.

Pan Air Geometry Management System (PAGMS): A data-base management system for PAN AIR geometry data

NASA Technical Reports Server (NTRS)

Hall, J. F.

1981-01-01

A data-base management system called PAGMS was developed to facilitate the data transfer in applications computer programs that create, modify, plot or otherwise manipulate PAN AIR type geometry data in preparation for input to the PAN AIR system of computer programs. PAGMS is composed of a series of FORTRAN callable subroutines which can be accessed directly from applications programs. Currently only a NOS version of PAGMS has been developed.

Computational Cardiac Anatomy Using MRI

PubMed Central

Beg, Mirza Faisal; Helm, Patrick A.; McVeigh, Elliot; Miller, Michael I.; Winslow, Raimond L.

2005-01-01

Ventricular geometry and fiber orientation may undergo global or local remodeling in cardiac disease. However, there are as yet no mathematical and computational methods for quantifying variation of geometry and fiber orientation or the nature of their remodeling in disease. Toward this goal, a landmark and image intensity-based large deformation diffeomorphic metric mapping (LDDMM) method to transform heart geometry into common coordinates for quantification of shape and form was developed. Two automated landmark placement methods for modeling tissue deformations expected in different cardiac pathologies are presented. The transformations, computed using the combined use of landmarks and image intensities, yields high-registration accuracy of heart anatomies even in the presence of significant variation of cardiac shape and form. Once heart anatomies have been registered, properties of tissue geometry and cardiac fiber orientation in corresponding regions of different hearts may be quantified. PMID:15508155

The Pursuit of K: Reflections on the Current State-of-the-Art in Stress Intensity Factor Solutions for Practical Aerospace Applications

NASA Technical Reports Server (NTRS)

CraigMcClung, R.; Lee, Yi-Der; Cardinal, Joseph W.; Guo, Yajun

2012-01-01

The elastic stress intensity factor (SIF, commonly denoted as K) is the foundation of practical fracture mechanics (FM) analysis for aircraft structures. This single parameter describes the first-order effects of stress magnitude and distribution as well as the geometry of both structure/component and crack. Hence, the calculation of K is often the most significant step in fatigue analysis based on FM. This presentation will provide several reflections on the current state-of-the-art in SIF solution methods used for practical aerospace applications, including a brief historical perspective, descriptions of some recent and ongoing advances, and comments on some remaining challenges. Newman and Raju made significant early contributions to practical structural analysis by developing closed-form SIF equations for surface and corner cracks in simplified geometries, often based on empirical fits of finite element (FE) solutions. Those solutions (and others like them) were sometimes revised as new analyses were conducted or limitations discovered. The foundational solutions have exhibited striking longevity, despite the relatively "coarse" FE models employed many decades ago. However, in recent years, the accumulation of different generations of solutions for the same nominal geometry has led to some confusion (which solution is correct?), and steady increases in computational capabilities have facilitated the discovery of inaccuracies in some (not all!) of the legacy solutions. Some examples of problems and solutions are presented and discussed, including the challenge of maintaining consistency with legacy design applications. As computational power has increased, the prospect of calculating large numbers of SIF solutions for specific complex geometries with advanced numerical methods has grown more attractive. Fawaz and Andersson, for example, have been generating literally millions of new SIF solutions for different combinations of multiple cracks under simplified loading schemes using p-version FE methods. These data are invaluable, but questions remain about their practical use, because the tabular databases of key results needed to support practical life analysis can occupy gigabytes of storage for only a few classes of geometries. The prospect of using such advanced numerical methods to calculate in real time only those K solutions actually needed to support a specific crack growth analysis is also tempting, but the stark reality is that the computational cost is still so high that the approach is not practical except for specific, critical application problems. Some thoughts are offered about alternative paradigms. Compounding approaches are some of the earliest building blocks of SIF development for more complex geometries. These approaches are especially attractive because of their very low computational cost and their conceptual robustness; they are, in some ways, an intriguing contrast and complement to the brute-force numerical methods. In recent years, researchers at NRC-Canada have published remarkable results showing how compounding approaches can be used to generate accurate solutions for very difficult problems. Examples are provided of some successes--and some limitations--using this approach. These closed-form, tabulated numerical, and compounding approaches have typically been used for simple remote loading with simple load paths to the crack. However, many significant cracks occur in complex stress gradient fields. This is a job for weight function (WF) methods, where the arbitrary stress distribution on the crack plane in the corresponding uncracked body (typically determined using FE methods) is used to determine K. Several significant recent advances in WF methods and solutions are highlighted here. Fueled by advanced 3D numerical methods, many new solutions have been generated for classic geometries such as surface and corner cracks with wide ranges of geometrical validity. A new WF formulation has also be developed for part-through cracks considering the arbitrary stress gradients in all directions in the crack plane (so-called bivariant solutions). Basic WF methods have recently been combined with analytical expressions for crack plane stresses to develop a large family of accurate SIF solutions for corner, surface, and through cracks at internal or external notches with very wide ranges of shapes, sizes, acuities, and offsets. Finally, WF solutions are much faster than FE or boundary element solutions, but can still be much slower than simple closed-form solutions, especially for bivariant solutions that can require 2D numerical integration. Novel pre-integration and dynamic tabular methods have been developed that substantially increase the speed of these advanced WF solutions. The practical utility of advanced SIF methods, including both WF and direct numerical methods, is greatly enhanced if the FM life analysis can be directly and efficiently linked with digital models of the actual structure or component (e.g., FE models for stress analysis). Two recent advances of this type will be described. One approach directly interfaces the FM life analysis with the FE model of the uncracked component (including stress results). Through a powerful graphical user interface, simplified FM life models can be constructed (and visualized) directly on the component model, with the computer collecting the geometry and stress gradient information needed for the life calculation. An even more powerful paradigm uses expert logic to automatically build an optimum simple fracture model at any and every desired location in the component model, perform the life calculation, and even generate fatigue crack growth life contour maps, all with minimal user intervention. This paradigm has also been extended to the automatic calculation of fracture risk, considering uncertainty or variability in key input parameters such as initial crack size or location. Another new integrated approach links the engineering life analysis, the component model, and a 3D numerical fracture analysis built with the same component model to generate a table of SIF values at a specific location that can then be employed efficiently to perform the life calculation. Some attention must be given to verification and validation (V&V) issues and challenges: how good are these SIF solutions, how good is good enough, and does anyone believe the life answer? It is important to think critically about the different sources of error or uncertainty and to perform V&V in a hierarchal, building-block manner. Some accuracy issues for SIF solutions, for example, may actually involve independent material behavior issues, such as constraint loss effects for crack fronts near component surfaces, and can be a source of confusion. Recommendations are proposed for improved V&V approaches. This presentation will briefly but critically survey the range of issues and advances mentioned above, with a particular view towards assembling an integrated approach that combines different methods to create practical tools for real-world design and analysis problems. Examples will be selectively drawn from the recent literature, from recent enhancements in the NASGRO and DARWIN computer codes, and from previously unpublished research

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 computational study of the TiO2 molecule

NASA Technical Reports Server (NTRS)

Ramana, M. V.; Phillips, D. H.

1988-01-01

A computational investigation of the ground 1A1 and lowest energy B2 states of the titanium dioxide molecule has been carried out. The treatment utilized SCF calculations in an extended basis followed by a CI treatment for each geometry. The ground state geometry agrees well with experiment, while the agreement between the computed vibrational frequency nu1 and the experimental value for a matrix isolated TiO2 is less satisfactory. Population analysis for the ground state indicates less than one excess electron on each oxygen atom. The first excited state has a linear geometry and the singlet and triplet are essentially degenerate.

Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials.

PubMed

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun; Wang, Bei; Bremer, Peer-Timo; Papka, Michael E; Curtiss, Larry A; Pascucci, Valerio

2016-01-01

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.

CaveCAD: a tool for architectural design in immersive virtual environments

NASA Astrophysics Data System (ADS)

Schulze, Jürgen P.; Hughes, Cathleen E.; Zhang, Lelin; Edelstein, Eve; Macagno, Eduardo

2014-02-01

Existing 3D modeling tools were designed to run on desktop computers with monitor, keyboard and mouse. To make 3D modeling possible with mouse and keyboard, many 3D interactions, such as point placement or translations of geometry, had to be mapped to the 2D parameter space of the mouse, possibly supported by mouse buttons or keyboard keys. We hypothesize that had the designers of these existing systems had been able to assume immersive virtual reality systems as their target platforms, they would have been able to design 3D interactions much more intuitively. In collaboration with professional architects, we created a simple, but complete 3D modeling tool for virtual environments from the ground up and use direct 3D interaction wherever possible and adequate. In this publication, we present our approaches for interactions for typical 3D modeling functions, such as geometry creation, modification of existing geometry, and assignment of surface materials. We also discuss preliminary user experiences with this system.

Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials

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

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun

2016-01-01

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermallymore » annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.« less

Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials

DOE PAGES

Gyulassy, Attila; Knoll, Aaron; Lau, Kah Chun; ...

2016-01-31

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermallymore » annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Lastly, our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.« less

Left Ventricular Diastolic and Systolic Material Property Estimation from Image Data

PubMed Central

Krishnamurthy, Adarsh; Villongco, Christopher; Beck, Amanda; Omens, Jeffrey; McCulloch, Andrew

2015-01-01

Cardiovascular simulations using patient-specific geometries can help researchers understand the mechanical behavior of the heart under different loading or disease conditions. However, to replicate the regional mechanics of the heart accurately, both the nonlinear passive and active material properties must be estimated reliably. In this paper, automated methods were used to determine passive material properties while simultaneously computing the unloaded reference geometry of the ventricles for stress analysis. Two different approaches were used to model systole. In the first, a physiologically-based active contraction model [1] coupled to a hemodynamic three-element Windkessel model of the circulation was used to simulate ventricular ejection. In the second, developed active tension was directly adjusted to match ventricular volumes at end-systole while prescribing the known end-systolic pressure. These methods were tested in four normal dogs using the data provided for the LV mechanics challenge [2]. The resulting end-diastolic and end-systolic geometry from the simulation were compared with measured image data. PMID:25729778

Reduced complexity structural modeling for automated airframe synthesis

NASA Technical Reports Server (NTRS)

Hajela, Prabhat

1987-01-01

A procedure is developed for the optimum sizing of wing structures based on representing the built-up finite element assembly of the structure by equivalent beam models. The reduced-order beam models are computationally less demanding in an optimum design environment which dictates repetitive analysis of several trial designs. The design procedure is implemented in a computer program requiring geometry and loading information to create the wing finite element model and its equivalent beam model, and providing a rapid estimate of the optimum weight obtained from a fully stressed design approach applied to the beam. The synthesis procedure is demonstrated for representative conventional-cantilever and joined wing configurations.

Nonadditivity of van der Waals forces on liquid surfaces

NASA Astrophysics Data System (ADS)

Venkataram, Prashanth S.; Whitton, Jeremy D.; Rodriguez, Alejandro W.

2016-09-01

We present an approach for modeling nanoscale wetting and dewetting of textured solid surfaces that exploits recently developed, sophisticated techniques for computing exact long-range dispersive van der Waals (vdW) or (more generally) Casimir forces in arbitrary geometries. We apply these techniques to solve the variational formulation of the Young-Laplace equation and predict the equilibrium shapes of liquid-vacuum interfaces near solid gratings. We show that commonly employed methods of computing vdW interactions based on additive Hamaker or Derjaguin approximations, which neglect important electromagnetic boundary effects, can result in large discrepancies in the shapes and behaviors of liquid surfaces compared to exact methods.

Multifidelity-CMA: a multifidelity approach for efficient personalisation of 3D cardiac electromechanical models.

PubMed

Molléro, Roch; Pennec, Xavier; Delingette, Hervé; Garny, Alan; Ayache, Nicholas; Sermesant, Maxime

2018-02-01

Personalised computational models of the heart are of increasing interest for clinical applications due to their discriminative and predictive abilities. However, the simulation of a single heartbeat with a 3D cardiac electromechanical model can be long and computationally expensive, which makes some practical applications, such as the estimation of model parameters from clinical data (the personalisation), very slow. Here we introduce an original multifidelity approach between a 3D cardiac model and a simplified "0D" version of this model, which enables to get reliable (and extremely fast) approximations of the global behaviour of the 3D model using 0D simulations. We then use this multifidelity approximation to speed-up an efficient parameter estimation algorithm, leading to a fast and computationally efficient personalisation method of the 3D model. In particular, we show results on a cohort of 121 different heart geometries and measurements. Finally, an exploitable code of the 0D model with scripts to perform parameter estimation will be released to the community.

Sparse approximation of currents for statistics on curves and surfaces.

PubMed

Durrleman, Stanley; Pennec, Xavier; Trouvé, Alain; Ayache, Nicholas

2008-01-01

Computing, processing, visualizing statistics on shapes like curves or surfaces is a real challenge with many applications ranging from medical image analysis to computational geometry. Modelling such geometrical primitives with currents avoids feature-based approach as well as point-correspondence method. This framework has been proved to be powerful to register brain surfaces or to measure geometrical invariants. However, if the state-of-the-art methods perform efficiently pairwise registrations, new numerical schemes are required to process groupwise statistics due to an increasing complexity when the size of the database is growing. Statistics such as mean and principal modes of a set of shapes often have a heavy and highly redundant representation. We propose therefore to find an adapted basis on which mean and principal modes have a sparse decomposition. Besides the computational improvement, this sparse representation offers a way to visualize and interpret statistics on currents. Experiments show the relevance of the approach on 34 sets of 70 sulcal lines and on 50 sets of 10 meshes of deep brain structures.

Inpainting approaches to fill in detector gaps in phase contrast computed tomography

NASA Astrophysics Data System (ADS)

Brun, F.; Delogu, P.; Longo, R.; Dreossi, D.; Rigon, L.

2018-01-01

Photon counting semiconductor detectors in radiation imaging present attractive properties, such as high efficiency, low noise, and energy sensitivity. The very complex electronics limits the sensitive area of current devices to a few square cm. This disadvantage is often compensated by tiling a larger matrix with an adequate number of detector units but this usually results in non-negligible insensitive gaps between two adjacent modules. When considering the case of Computed Tomography (CT), these gaps lead to degraded reconstructed images with severe streak and ring artifacts. This work presents two digital image processing solutions to fill in these gaps when considering the specific case of synchrotron radiation x-ray parallel beam phase contrast CT. While not discussed with experimental data, other CT modalities, such as spectral, cone beam and other geometries might benefit from the presented approaches.

Quantum chemical approaches to [NiFe] hydrogenase.

PubMed

Vaissier, Valerie; Van Voorhis, Troy

2017-05-09

The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

A Parametric Geometry Computational Fluid Dynamics (CFD) Study Utilizing Design of Experiments (DOE)

NASA Technical Reports Server (NTRS)

Rhew, Ray D.; Parker, Peter A.

2007-01-01

Design of Experiments (DOE) was applied to the LAS geometric parameter study to efficiently identify and rank primary contributors to integrated drag over the vehicles ascent trajectory in an order of magnitude fewer CFD configurations thereby reducing computational resources and solution time. SME s were able to gain a better understanding on the underlying flowphysics of different geometric parameter configurations through the identification of interaction effects. An interaction effect, which describes how the effect of one factor changes with respect to the levels of other factors, is often the key to product optimization. A DOE approach emphasizes a sequential approach to learning through successive experimentation to continuously build on previous knowledge. These studies represent a starting point for expanded experimental activities that will eventually cover the entire design space of the vehicle and flight trajectory.

Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

Contrast enhancement in EIT imaging of the brain.

PubMed

Nissinen, A; Kaipio, J P; Vauhkonen, M; Kolehmainen, V

2016-01-01

We consider electrical impedance tomography (EIT) imaging of the brain. The brain is surrounded by the poorly conducting skull which has low conductivity compared to the brain. The skull layer causes a partial shielding effect which leads to weak sensitivity for the imaging of the brain tissue. In this paper we propose an approach based on the Bayesian approximation error approach, to enhance the contrast in brain imaging. With this approach, both the (uninteresting) geometry and the conductivity of the skull are embedded in the approximation error statistics, which leads to a computationally efficient algorithm that is able to detect features such as internal haemorrhage with significantly increased sensitivity and specificity. We evaluate the approach with simulations and phantom data.

Semiclassical Virasoro blocks from AdS 3 gravity

DOE PAGES

Hijano, Eliot; Kraus, Per; Perlmutter, Eric; ...

2015-12-14

We present a unified framework for the holographic computation of Virasoro conformal blocks at large central charge. In particular, we provide bulk constructions that correctly reproduce all semiclassical Virasoro blocks that are known explicitly from conformal field theory computations. The results revolve around the use of geodesic Witten diagrams, recently introduced in [1], evaluated in locally AdS 3 geometries generated by backreaction of heavy operators. We also provide an alternative computation of the heavy-light semiclassical block — in which two external operators become parametrically heavy — as a certain scattering process involving higher spin gauge fields in AdS 3; thismore » approach highlights the chiral nature of Virasoro blocks. Finally, these techniques may be systematically extended to compute corrections to these blocks and to interpolate amongst the different semiclassical regimes.« less

High-resolution subject-specific mitral valve imaging and modeling: experimental and computational methods.

PubMed

Toma, Milan; Bloodworth, Charles H; Einstein, Daniel R; Pierce, Eric L; Cochran, Richard P; Yoganathan, Ajit P; Kunzelman, Karyn S

2016-12-01

The diversity of mitral valve (MV) geometries and multitude of surgical options for correction of MV diseases necessitates the use of computational modeling. Numerical simulations of the MV would allow surgeons and engineers to evaluate repairs, devices, procedures, and concepts before performing them and before moving on to more costly testing modalities. Constructing, tuning, and validating these models rely upon extensive in vitro characterization of valve structure, function, and response to change due to diseases. Micro-computed tomography ([Formula: see text]CT) allows for unmatched spatial resolution for soft tissue imaging. However, it is still technically challenging to obtain an accurate geometry of the diastolic MV. We discuss here the development of a novel technique for treating MV specimens with glutaraldehyde fixative in order to minimize geometric distortions in preparation for [Formula: see text]CT scanning. The technique provides a resulting MV geometry which is significantly more detailed in chordal structure, accurate in leaflet shape, and closer to its physiological diastolic geometry. In this paper, computational fluid-structure interaction (FSI) simulations are used to show the importance of more detailed subject-specific MV geometry with 3D chordal structure to simulate a proper closure validated against [Formula: see text]CT images of the closed valve. Two computational models, before and after use of the aforementioned technique, are used to simulate closure of the MV.

Estimates of olivine-basaltic melt electrical conductivity using a digital rock physics approach

NASA Astrophysics Data System (ADS)

Miller, Kevin J.; Montési, Laurent G. J.; Zhu, Wen-lu

2015-12-01

Estimates of melt content beneath fast-spreading mid-ocean ridges inferred from magnetotelluric tomography (MT) vary between 0.01 and 0.10. Much of this variation may stem from a lack of understanding of how the grain-scale melt geometry influences the bulk electrical conductivity of a partially molten rock, especially at low melt fraction. We compute bulk electrical conductivity of olivine-basalt aggregates over 0.02 to 0.20 melt fraction by simulating electric current in experimentally obtained partially molten geometries. Olivine-basalt aggregates were synthesized by hot-pressing San Carlos olivine and high-alumina basalt in a solid-medium piston-cylinder apparatus. Run conditions for experimental charges were 1.5 GPa and 1350 °C. Upon completion, charges were quenched and cored. Samples were imaged using synchrotron X-ray micro-computed tomography (μ-CT). The resulting high-resolution, 3-dimensional (3-D) image of the melt distribution constitutes a digital rock sample, on which numerical simulations were conducted to estimate material properties. To compute bulk electrical conductivity, we simulated a direct current measurement by solving the current continuity equation, assuming electrical conductivities for olivine and melt. An application of Ohm's Law yields the bulk electrical conductivity of the partially molten region. The bulk electrical conductivity values for nominally dry materials follow a power-law relationship σbulk = Cσmeltϕm with fit parameters m = 1.3 ± 0.3 and C = 0.66 ± 0.06. Laminar fluid flow simulations were conducted on the same partially molten geometries to obtain permeability, and the respective pathways for electrical current and fluid flow over the same melt geometry were compared. Our results indicate that the pathways for flow fluid are different from those for electric current. Electrical tortuosity is lower than fluid flow tortuosity. The simulation results are compared to existing experimental data, and the potential influence of volatiles and melt films on electrical conductivity of partially molten rocks is discussed.

Hyperbolic Harmonic Mapping for Surface Registration

PubMed Central

Shi, Rui; Zeng, Wei; Su, Zhengyu; Jiang, Jian; Damasio, Hanna; Lu, Zhonglin; Wang, Yalin; Yau, Shing-Tung; Gu, Xianfeng

2016-01-01

Automatic computation of surface correspondence via harmonic map is an active research field in computer vision, computer graphics and computational geometry. It may help document and understand physical and biological phenomena and also has broad applications in biometrics, medical imaging and motion capture inducstries. Although numerous studies have been devoted to harmonic map research, limited progress has been made to compute a diffeomorphic harmonic map on general topology surfaces with landmark constraints. This work conquers this problem by changing the Riemannian metric on the target surface to a hyperbolic metric so that the harmonic mapping is guaranteed to be a diffeomorphism under landmark constraints. The computational algorithms are based on Ricci flow and nonlinear heat diffusion methods. The approach is general and robust. We employ our algorithm to study the constrained surface registration problem which applies to both computer vision and medical imaging applications. Experimental results demonstrate that, by changing the Riemannian metric, the registrations are always diffeomorphic and achieve relatively high performance when evaluated with some popular surface registration evaluation standards. PMID:27187948

Combined magnetic vector-scalar potential finite element computation of 3D magnetic field and performance of modified Lundell alternators in Space Station applications. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Wang, Ren H.

1991-01-01

A method of combined use of magnetic vector potential (MVP) based finite element (FE) formulations and magnetic scalar potential (MSP) based FE formulations for computation of three-dimensional (3D) magnetostatic fields is developed. This combined MVP-MSP 3D-FE method leads to considerable reduction by nearly a factor of 3 in the number of unknowns in comparison to the number of unknowns which must be computed in global MVP based FE solutions. This method allows one to incorporate portions of iron cores sandwiched in between coils (conductors) in current-carrying regions. Thus, it greatly simplifies the geometries of current carrying regions (in comparison with the exclusive MSP based methods) in electric machinery applications. A unique feature of this approach is that the global MSP solution is single valued in nature, that is, no branch cut is needed. This is again a superiority over the exclusive MSP based methods. A Newton-Raphson procedure with a concept of an adaptive relaxation factor was developed and successfully used in solving the 3D-FE problem with magnetic material anisotropy and nonlinearity. Accordingly, this combined MVP-MSP 3D-FE method is most suited for solution of large scale global type magnetic field computations in rotating electric machinery with very complex magnetic circuit geometries, as well as nonlinear and anisotropic material properties.

Evaluation of the Revised Lagrangian Particle Model GRAL Against Wind-Tunnel and Field Observations in the Presence of Obstacles

NASA Astrophysics Data System (ADS)

Oettl, Dietmar

2015-05-01

A revised microscale flow field model has been implemented in the Lagrangian particle model Graz Lagrangian Model (GRAL) for computing flows around obstacles. It is based on the Reynolds-averaged Navier-Stokes equations in three dimensions and the widely used standard turbulence model. Here we focus on evaluating the model regarding computed concentrations by use of a comprehensive wind-tunnel experiment with numerous combinations of building geometries, stack positions, and locations. In addition, two field experiments carried out in Denmark and in the U.S were used to evaluate the model. Further, two different formulations of the standard deviation of wind component fluctuations have also been investigated, but no clear picture could be drawn in this respect. Overall the model is able to capture several of the main features of pollutant dispersion around obstacles, but at least one future model improvement was identified for stack releases within the recirculation zone of buildings. Regulatory applications are the bread-and-butter of most GRAL users nowadays, requiring fast and robust modelling algorithms. Thus, a few simplifications have been introduced to decrease the computational time required. Although predicted concentrations for the two field experiments were found to be in good agreement with observations, shortcomings were identified regarding the extent of computed recirculation zones for the idealized wind-tunnel building geometries, with approaching flows perpendicular to building faces.

Fully implicit moving mesh adaptive algorithm

NASA Astrophysics Data System (ADS)

Chacon, Luis

2005-10-01

In many problems of interest, the numerical modeler is faced with the challenge of dealing with multiple time and length scales. The former is best dealt with with fully implicit methods, which are able to step over fast frequencies to resolve the dynamical time scale of interest. The latter requires grid adaptivity for efficiency. Moving-mesh grid adaptive methods are attractive because they can be designed to minimize the numerical error for a given resolution. However, the required grid governing equations are typically very nonlinear and stiff, and of considerably difficult numerical treatment. Not surprisingly, fully coupled, implicit approaches where the grid and the physics equations are solved simultaneously are rare in the literature, and circumscribed to 1D geometries. In this study, we present a fully implicit algorithm for moving mesh methods that is feasible for multidimensional geometries. A crucial element is the development of an effective multilevel treatment of the grid equation.ootnotetextL. Chac'on, G. Lapenta, A fully implicit, nonlinear adaptive grid strategy, J. Comput. Phys., accepted (2005) We will show that such an approach is competitive vs. uniform grids both from the accuracy (due to adaptivity) and the efficiency standpoints. Results for a variety of models 1D and 2D geometries, including nonlinear diffusion, radiation-diffusion, Burgers equation, and gas dynamics will be presented.

A novel porous Ffowcs-Williams and Hawkings acoustic methodology for complex geometries

NASA Astrophysics Data System (ADS)

Nitzkorski, Zane Lloyd

Predictive noise calculations from high Reynolds number flows in complex engineering geometry are becoming a possibility with the high performance computing resources that have become available in recent years. Increasing the applicability and reliability of solution methodologies have been two key challenges toward this goal. This dissertation develops a porous Ffowcs-Williams and Hawkings methodology that uses a novel endcap methodology, and can be applied to unstructured grids. The use of unstructured grids allows complex geometry to be represented while porous formulation eliminates difficulties with the choice of acoustic Green's function. Specifically, this dissertation (1) proposes and examines a novel endcap procedure to account for spurious noise, (2) uses the proposed methodology to investigate noise production from a range of subcritical Reynolds number circular cylinders, and (3) investigates a trailing edge geometry for noise production and to illustrate the generality of the Green's function. Porous acoustic analogies need an endcap scheme in order to prevent spurious noise due to truncation errors. A dynamic end cap methodology is proposed to account for spurious contributions to the far--field sound within the context of the Ffowcs--Williams and Hawkings (FW--H) acoustic analogy. The quadrupole source terms are correlated over multiple planes to obtain a convection velocity which is then used to determine a corrective convective flux at the FW--H porous surface. The proposed approach is first demonstrated for a convecting potential vortex. The correlation is investigated by examining it pass through multiple exit planes. It is then evaluated by computing the sound emitted by flow over a circular cylinder at Reynolds number of 150 and compared to other endcap methods, such as Shur et al. [1]. Insensitivity to end plane location and spacing and the effect of the dynamic convection velocity are computed. Subcritical Reynolds number circular cylinder flows are investigated at Re = 3900, 10000 and 89000 in order to evaluate the method and investigate the physical sources of noise production. The Re = 3900 case was chosen due to its highly validated flow-field and to serve as a basis of comparison. The Re = 10000 cylinder is used to validate the noise production at turbulent Reynolds numbers against other simulations. Finally the Re = 89000 simulations are used to compare to experiment serving as a rigorous test of the methods predictive ability. The proposed approach demonstrates better performance than other commonly used approaches with the added benefit of computational efficiency and the ability to query independent volumes. This gives the added benefit of discovering how much noise production is directly associated with volumetric noise contributions. These capabilities allow for a thorough investigation of the sources of noise production and a means to evaluate proposed theories. A physical description of the source of sound for subcritical Reynolds number cylinders is established. A 45° beveled trailing edge configuration is investigated due to its relevance to hydrofoil and propeller noise. This configuration also allows for the evaluation of the assumption associated with the free-space Green's function since the half-plane Green's function can be used to represent the solution to the wave equation for this geometry. Similar results for directivity and amplitudes of the two formulations confirm the flexibility of the porous surface implementation. Good agreement with experiment is obtained. The effect of boundary layer thickness is investigated. The noise produced in the upper half plane is significantly decreased for the thinner boundary layer while the noise production in the lower half plane is only slightly decreased.

Integrating aerodynamic surface modeling for computational fluid dynamics with computer aided structural analysis, design, and manufacturing

NASA Technical Reports Server (NTRS)

Thorp, Scott A.

1992-01-01

This presentation will discuss the development of a NASA Geometry Exchange Specification for transferring aerodynamic surface geometry between LeRC systems and grid generation software used for computational fluid dynamics research. The proposed specification is based on a subset of the Initial Graphics Exchange Specification (IGES). The presentation will include discussion of how the NASA-IGES standard will accommodate improved computer aided design inspection methods and reverse engineering techniques currently being developed. The presentation is in viewgraph format.

External-Compression Supersonic Inlet Design Code

NASA Technical Reports Server (NTRS)

Slater, John W.

2011-01-01

A computer code named SUPIN has been developed to perform aerodynamic design and analysis of external-compression, supersonic inlets. The baseline set of inlets include axisymmetric pitot, two-dimensional single-duct, axisymmetric outward-turning, and two-dimensional bifurcated-duct inlets. The aerodynamic methods are based on low-fidelity analytical and numerical procedures. The geometric methods are based on planar geometry elements. SUPIN has three modes of operation: 1) generate the inlet geometry from a explicit set of geometry information, 2) size and design the inlet geometry and analyze the aerodynamic performance, and 3) compute the aerodynamic performance of a specified inlet geometry. The aerodynamic performance quantities includes inlet flow rates, total pressure recovery, and drag. The geometry output from SUPIN includes inlet dimensions, cross-sectional areas, coordinates of planar profiles, and surface grids suitable for input to grid generators for analysis by computational fluid dynamics (CFD) methods. The input data file for SUPIN and the output file from SUPIN are text (ASCII) files. The surface grid files are output as formatted Plot3D or stereolithography (STL) files. SUPIN executes in batch mode and is available as a Microsoft Windows executable and Fortran95 source code with a makefile for Linux.

Numerical study of base pressure characteristic curve for a four-engine clustered nozzle configuration

NASA Astrophysics Data System (ADS)

Wang, Ten-See

1993-07-01

Excessive base heating has been a problem for many launch vehicles. For certain designs such as the direct dump of turbine exhaust in the nozzle section and at the nozzle lip of the Space Transportation Systems Engine (STME), the potential burning of the turbine exhaust in the base region has caused tremendous concern. Two conventional approaches have been considered for predicting the base environment: (1) empirical approach, and (2) experimental approach. The empirical approach uses a combination of data correlations and semi-theoretical calculations. It works best for linear problems, simple physics and geometry. However, it is highly suspicious when complex geometry and flow physics are involved, especially when the subject is out of historical database. The experimental approach is often used to establish database for engineering analysis. However, it is qualitative at best for base flow problems. Other criticisms include the inability to simulate forebody boundary layer correctly, the interference effect from tunnel walls, and the inability to scale all pertinent parameters. Furthermore, there is a contention that the information extrapolated from subscale tests with combustion is not conservative. One potential alternative to the conventional methods is computational fluid dynamics (CFD), which has none of the above restrictions and is becoming more feasible due to maturing algorithms and advancing computer technology. It provides more details of the flowfield and is only limited by computer resources. However, it has its share of criticisms as a predictive tool for base environment. One major concern is that CFD has not been extensively tested for base flow problems. It is therefore imperative that CFD be assessed and benchmarked satisfactorily for base flows. In this study, the turbulent base flowfield of a experimental investigation for a four-engine clustered nozzle is numerically benchmarked using a pressure based CFD method. Since the cold air was the medium, accurate prediction of the base pressure distributions at high altitudes is the primary goal. Other factors which may influence the numerical results such as the effects of grid density, turbulence model, differencing scheme, and boundary conditions are also being addressed.

Numerical Study of Base Pressure Characteristic Curve for a Four-Engine Clustered Nozzle Configuration

NASA Technical Reports Server (NTRS)

Wang, Ten-See

1993-01-01

Excessive base heating has been a problem for many launch vehicles. For certain designs such as the direct dump of turbine exhaust in the nozzle section and at the nozzle lip of the Space Transportation Systems Engine (STME), the potential burning of the turbine exhaust in the base region has caused tremendous concern. Two conventional approaches have been considered for predicting the base environment: (1) empirical approach, and (2) experimental approach. The empirical approach uses a combination of data correlations and semi-theoretical calculations. It works best for linear problems, simple physics and geometry. However, it is highly suspicious when complex geometry and flow physics are involved, especially when the subject is out of historical database. The experimental approach is often used to establish database for engineering analysis. However, it is qualitative at best for base flow problems. Other criticisms include the inability to simulate forebody boundary layer correctly, the interference effect from tunnel walls, and the inability to scale all pertinent parameters. Furthermore, there is a contention that the information extrapolated from subscale tests with combustion is not conservative. One potential alternative to the conventional methods is computational fluid dynamics (CFD), which has none of the above restrictions and is becoming more feasible due to maturing algorithms and advancing computer technology. It provides more details of the flowfield and is only limited by computer resources. However, it has its share of criticisms as a predictive tool for base environment. One major concern is that CFD has not been extensively tested for base flow problems. It is therefore imperative that CFD be assessed and benchmarked satisfactorily for base flows. In this study, the turbulent base flowfield of a experimental investigation for a four-engine clustered nozzle is numerically benchmarked using a pressure based CFD method. Since the cold air was the medium, accurate prediction of the base pressure distributions at high altitudes is the primary goal. Other factors which may influence the numerical results such as the effects of grid density, turbulence model, differencing scheme, and boundary conditions are also being addressed. Preliminary results of the computed base pressure agreed reasonably well with that of the measurement. Basic base flow features such as the reverse jet, wall jet, recompression shock, and static pressure field in plane of impingement have been captured.

Floating-point geometry: toward guaranteed geometric computations with approximate arithmetics

NASA Astrophysics Data System (ADS)

Bajard, Jean-Claude; Langlois, Philippe; Michelucci, Dominique; Morin, Géraldine; Revol, Nathalie

2008-08-01

Geometric computations can fail because of inconsistencies due to floating-point inaccuracy. For instance, the computed intersection point between two curves does not lie on the curves: it is unavoidable when the intersection point coordinates are non rational, and thus not representable using floating-point arithmetic. A popular heuristic approach tests equalities and nullities up to a tolerance ɛ. But transitivity of equality is lost: we can have A approx B and B approx C, but A not approx C (where A approx B means ||A - B|| < ɛ for A,B two floating-point values). Interval arithmetic is another, self-validated, alternative; the difficulty is to limit the swell of the width of intervals with computations. Unfortunately interval arithmetic cannot decide equality nor nullity, even in cases where it is decidable by other means. A new approach, developed in this paper, consists in modifying the geometric problems and algorithms, to account for the undecidability of the equality test and unavoidable inaccuracy. In particular, all curves come with a non-zero thickness, so two curves (generically) cut in a region with non-zero area, an inner and outer representation of which is computable. This last approach no more assumes that an equality or nullity test is available. The question which arises is: which geometric problems can still be solved with this last approach, and which cannot? This paper begins with the description of some cases where every known arithmetic fails in practice. Then, for each arithmetic, some properties of the problems they can solve are given. We end this work by proposing the bases of a new approach which aims to fulfill the geometric computations requirements.

Using Computer-Assisted Multiple Representations in Learning Geometry Proofs

ERIC Educational Resources Information Center

Wong, Wing-Kwong; Yin, Sheng-Kai; Yang, Hsi-Hsun; Cheng, Ying-Hao

2011-01-01

Geometry theorem proving involves skills that are difficult to learn. Instead of working with abstract and complicated representations, students might start with concrete, graphical representations. A proof tree is a graphical representation of a formal proof, with each node representing a proposition or given conditions. A computer-assisted…

A novel quantum scheme for secure two-party distance computation

NASA Astrophysics Data System (ADS)

Peng, Zhen-wan; Shi, Run-hua; Zhong, Hong; Cui, Jie; Zhang, Shun

2017-12-01

Secure multiparty computational geometry is an essential field of secure multiparty computation, which computes a computation geometric problem without revealing any private information of each party. Secure two-party distance computation is a primitive of secure multiparty computational geometry, which computes the distance between two points without revealing each point's location information (i.e., coordinate). Secure two-party distance computation has potential applications with high secure requirements in military, business, engineering and so on. In this paper, we present a quantum solution to secure two-party distance computation by subtly using quantum private query. Compared to the classical related protocols, our quantum protocol can ensure higher security and better privacy protection because of the physical principle of quantum mechanics.

Interacting particle systems in time-dependent geometries

NASA Astrophysics Data System (ADS)

Ali, A.; Ball, R. C.; Grosskinsky, S.; Somfai, E.

2013-09-01

Many complex structures and stochastic patterns emerge from simple kinetic rules and local interactions, and are governed by scale invariance properties in combination with effects of the global geometry. We consider systems that can be described effectively by space-time trajectories of interacting particles, such as domain boundaries in two-dimensional growth or river networks. We study trajectories embedded in time-dependent geometries, and the main focus is on uniformly expanding or decreasing domains for which we obtain an exact mapping to simple fixed domain systems while preserving the local scale invariance properties. This approach was recently introduced in Ali et al (2013 Phys. Rev. E 87 020102(R)) and here we provide a detailed discussion on its applicability for self-affine Markovian models, and how it can be adapted to self-affine models with memory or explicit time dependence. The mapping corresponds to a nonlinear time transformation which converges to a finite value for a large class of trajectories, enabling an exact analysis of asymptotic properties in expanding domains. We further provide a detailed discussion of different particle interactions and generalized geometries. All our findings are based on exact computations and are illustrated numerically for various examples, including Lévy processes and fractional Brownian motion.

Detecting eavesdropping activity in fiber optic networks

NASA Astrophysics Data System (ADS)

MacDonald, Gregory G.

The secure transmission of data is critical to governments, military organizations, financial institutions, health care providers and other enterprises. The primary method of securing in-transit data is though data encryption. A number of encryption methods exist but the fundamental approach is to assume an eavesdropper has access to the encrypted message but does not have the computing capability to decrypt the message in a timely fashion. Essentially, the strength of security depends on the complexity of the encryption method and the resources available to the eavesdropper. The development of future technologies, most notably quantum computers and quantum computing, is often cited as a direct threat to traditional encryption schemes. It seems reasonable that additional effort should be placed on prohibiting the eavesdropper from coming into possession of the encrypted message in the first place. One strategy for denying possession of the encrypted message is to secure the physical layer of the communications path. Because the majority of transmitted information is over fiber-optic networks, it seems appropriate to consider ways of enhancing the integrity and security of the fiber-based physical layer. The purpose of this research is to investigate the properties of light, as they are manifested in single mode fiber, as a means of insuring the integrity and security of the physical layer of a fiber-optic based communication link. Specifically, the approach focuses on the behavior of polarization in single mode fiber, as it is shown to be especially sensitive to fiber geometry. Fiber geometry is necessarily modified during the placement of optical taps. The problem of detecting activity associated with the placement of an optical tap is herein approached as a supervised machine learning anomaly identification task. The inputs include raw polarization measurements along with additional features derived from various visualizations of the raw data (the inputs are collectively referred to as “features”). Extreme Value Theory (EVT) is proposed as a means of characterizing normal polarization fluctuations in optical fiber. New uses (as anomaly detectors) are proposed for some long-time statistics (Ripley’s K function, its variant the L function, and the Hopkins statistic). These metrics are shown to have good discriminating qualities when identifying anomalous polarization measurements. The metrics have such good performance only simple algorithms are necessary for identifying modifications to fiber geometry.

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

Diffusion Monte Carlo studies of MB-pol (H{sub 2}O){sub 2−6} and (D{sub 2}O){sub 2−6} clusters: Structures and binding energies

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

Mallory, Joel D.; Mandelshtam, Vladimir A.

2016-08-14

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H{sub 2}O){sub 2−6} clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitivemore » to the isotope substitution. Most remarkably, the ground state of the (H{sub 2}O){sub 6} hexamer is represented by four distinct cage structures, while that of (D{sub 2}O){sub 6} is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H{sub 2}O){sub 6} and (D{sub 2}O){sub 6}, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.« less

Quantitative 3-D Imaging, Segmentation and Feature Extraction of the Respiratory System in Small Mammals for Computational Biophysics Simulations

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

Trease, Lynn L.; Trease, Harold E.; Fowler, John

2007-03-15

One of the critical steps toward performing computational biology simulations, using mesh based integration methods, is in using topologically faithful geometry derived from experimental digital image data as the basis for generating the computational meshes. Digital image data representations contain both the topology of the geometric features and experimental field data distributions. The geometric features that need to be captured from the digital image data are three-dimensional, therefore the process and tools we have developed work with volumetric image data represented as data-cubes. This allows us to take advantage of 2D curvature information during the segmentation and feature extraction process.more » The process is basically: 1) segmenting to isolate and enhance the contrast of the features that we wish to extract and reconstruct, 2) extracting the geometry of the features in an isosurfacing technique, and 3) building the computational mesh using the extracted feature geometry. “Quantitative” image reconstruction and feature extraction is done for the purpose of generating computational meshes, not just for producing graphics "screen" quality images. For example, the surface geometry that we extract must represent a closed water-tight surface.« less

Gravity dual for a model of perception

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

Nakayama, Yu, E-mail: nakayama@berkeley.edu

2011-01-15

One of the salient features of human perception is its invariance under dilatation in addition to the Euclidean group, but its non-invariance under special conformal transformation. We investigate a holographic approach to the information processing in image discrimination with this feature. We claim that a strongly coupled analogue of the statistical model proposed by Bialek and Zee can be holographically realized in scale invariant but non-conformal Euclidean geometries. We identify the Bayesian probability distribution of our generalized Bialek-Zee model with the GKPW partition function of the dual gravitational system. We provide a concrete example of the geometric configuration based onmore » a vector condensation model coupled with the Euclidean Einstein-Hilbert action. From the proposed geometry, we study sample correlation functions to compute the Bayesian probability distribution.« less

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

Modal analysis of the ultrahigh finesse Haroche QED cavity

NASA Astrophysics Data System (ADS)

Marsic, Nicolas; De Gersem, Herbert; Demésy, Guillaume; Nicolet, André; Geuzaine, Christophe

2018-04-01

In this paper, we study a high-order finite element approach to simulate an ultrahigh finesse Fabry–Pérot superconducting open resonator for cavity quantum electrodynamics. Because of its high quality factor, finding a numerically converged value of the damping time requires an extremely high spatial resolution. Therefore, the use of high-order simulation techniques appears appropriate. This paper considers idealized mirrors (no surface roughness and perfect geometry, just to cite a few hypotheses), and shows that under these assumptions, a damping time much higher than what is available in experimental measurements could be achieved. In addition, this work shows that both high-order discretizations of the governing equations and high-order representations of the curved geometry are mandatory for the computation of the damping time of such cavities.

Cognitive Load for Configuration Comprehension in Computer-Supported Geometry Problem Solving: An Eye Movement Perspective

ERIC Educational Resources Information Center

Lin, John Jr-Hung; Lin, Sunny S. J.

2014-01-01

The present study investigated (a) whether the perceived cognitive load was different when geometry problems with various levels of configuration comprehension were solved and (b) whether eye movements in comprehending geometry problems showed sources of cognitive loads. In the first investigation, three characteristics of geometry configurations…

Problem Solving in Calculus with Symbolic Geometry and CAS

ERIC Educational Resources Information Center

Todd, Philip; Wiechmann, James

2008-01-01

Computer algebra systems (CAS) have been around for a number of years, as has dynamic geometry. Symbolic geometry software is new. It bears a superficial similarity to dynamic geometry software, but differs in that problems may be set up involving symbolic variables and constants, and measurements are given as symbolic expressions. Mathematical…

The Effects of Using Dynamic Geometry on Eighth Grade Students' Achievement and Attitude towards Triangles

ERIC Educational Resources Information Center

Turk, Halime Samur; Akyuz, Didem

2016-01-01

This study investigates the effects of dynamic geometry based computer instruction on eighth grade students' achievement in geometry and their attitudes toward geometry and technology compared to traditional instruction. Central to the study was a controlled experiment, which contained experimental and control groups both instructed by the same…

Effect of inlet geometry on macrosegregation during the direct chill casting of 7050 alloy billets: experiments and computer modelling

NASA Astrophysics Data System (ADS)

Zhang, L.; Eskin, D. G.; Miroux, A.; Subroto, T.; Katgerman, L.

2012-07-01

Controlling macrosegregation is one of the major challenges in direct-chill (DC) casting of aluminium alloys. In this paper, the effect of the inlet geometry (which influences the melt distribution) on macrosegregation during the DC casting of 7050 alloy billets was studied experimentally and by using 2D computer modelling. The ALSIM model was used to determine the temperature and flow patterns during DC casting. The results from the computer simulations show that the sump profiles and flow patterns in the billet are strongly influenced by the melt flow distribution determined by the inlet geometry. These observations were correlated to the actual macrosegregation patterns found in the as-cast billets produced by having two different inlet geometries. The macrosegregation analysis presented here may assist in determining the critical parameters to consider for improving the casting of 7XXX aluminium alloys.

A meta-model based approach for rapid formability estimation of continuous fibre reinforced components

NASA Astrophysics Data System (ADS)

Zimmerling, Clemens; Dörr, Dominik; Henning, Frank; Kärger, Luise

2018-05-01

Due to their high mechanical performance, continuous fibre reinforced plastics (CoFRP) become increasingly important for load bearing structures. In many cases, manufacturing CoFRPs comprises a forming process of textiles. To predict and optimise the forming behaviour of a component, numerical simulations are applied. However, for maximum part quality, both the geometry and the process parameters must match in mutual regard, which in turn requires numerous numerically expensive optimisation iterations. In both textile and metal forming, a lot of research has focused on determining optimum process parameters, whilst regarding the geometry as invariable. In this work, a meta-model based approach on component level is proposed, that provides a rapid estimation of the formability for variable geometries based on pre-sampled, physics-based draping data. Initially, a geometry recognition algorithm scans the geometry and extracts a set of doubly-curved regions with relevant geometry parameters. If the relevant parameter space is not part of an underlying data base, additional samples via Finite-Element draping simulations are drawn according to a suitable design-table for computer experiments. Time saving parallel runs of the physical simulations accelerate the data acquisition. Ultimately, a Gaussian Regression meta-model is built from the data base. The method is demonstrated on a box-shaped generic structure. The predicted results are in good agreement with physics-based draping simulations. Since evaluations of the established meta-model are numerically inexpensive, any further design exploration (e.g. robustness analysis or design optimisation) can be performed in short time. It is expected that the proposed method also offers great potential for future applications along virtual process chains: For each process step along the chain, a meta-model can be set-up to predict the impact of design variations on manufacturability and part performance. Thus, the method is considered to facilitate a lean and economic part and process design under consideration of manufacturing effects.

Techniques to derive geometries for image-based Eulerian computations

PubMed Central

Dillard, Seth; Buchholz, James; Vigmostad, Sarah; Kim, Hyunggun; Udaykumar, H.S.

2014-01-01

Purpose The performance of three frequently used level set-based segmentation methods is examined for the purpose of defining features and boundary conditions for image-based Eulerian fluid and solid mechanics models. The focus of the evaluation is to identify an approach that produces the best geometric representation from a computational fluid/solid modeling point of view. In particular, extraction of geometries from a wide variety of imaging modalities and noise intensities, to supply to an immersed boundary approach, is targeted. Design/methodology/approach Two- and three-dimensional images, acquired from optical, X-ray CT, and ultrasound imaging modalities, are segmented with active contours, k-means, and adaptive clustering methods. Segmentation contours are converted to level sets and smoothed as necessary for use in fluid/solid simulations. Results produced by the three approaches are compared visually and with contrast ratio, signal-to-noise ratio, and contrast-to-noise ratio measures. Findings While the active contours method possesses built-in smoothing and regularization and produces continuous contours, the clustering methods (k-means and adaptive clustering) produce discrete (pixelated) contours that require smoothing using speckle-reducing anisotropic diffusion (SRAD). Thus, for images with high contrast and low to moderate noise, active contours are generally preferable. However, adaptive clustering is found to be far superior to the other two methods for images possessing high levels of noise and global intensity variations, due to its more sophisticated use of local pixel/voxel intensity statistics. Originality/value It is often difficult to know a priori which segmentation will perform best for a given image type, particularly when geometric modeling is the ultimate goal. This work offers insight to the algorithm selection process, as well as outlining a practical framework for generating useful geometric surfaces in an Eulerian setting. PMID:25750470

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.

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

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

Fast reconstruction of optical properties for complex segmentations in near infrared imaging

NASA Astrophysics Data System (ADS)

Jiang, Jingjing; Wolf, Martin; Sánchez Majos, Salvador

2017-04-01

The intrinsic ill-posed nature of the inverse problem in near infrared imaging makes the reconstruction of fine details of objects deeply embedded in turbid media challenging even for the large amounts of data provided by time-resolved cameras. In addition, most reconstruction algorithms for this type of measurements are only suitable for highly symmetric geometries and rely on a linear approximation to the diffusion equation since a numerical solution of the fully non-linear problem is computationally too expensive. In this paper, we will show that a problem of practical interest can be successfully addressed making efficient use of the totality of the information supplied by time-resolved cameras. We set aside the goal of achieving high spatial resolution for deep structures and focus on the reconstruction of complex arrangements of large regions. We show numerical results based on a combined approach of wavelength-normalized data and prior geometrical information, defining a fully parallelizable problem in arbitrary geometries for time-resolved measurements. Fast reconstructions are obtained using a diffusion approximation and Monte-Carlo simulations, parallelized in a multicore computer and a GPU respectively.

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

PubMed

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

2017-05-05

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

Thermal Analysis of ISS Service Module Active TCS

NASA Technical Reports Server (NTRS)

Altov, Vladimir V.; Zaletaev, Sergey V.; Belyavskiy, Evgeniy P.

2000-01-01

ISS Service Module mission must begin in July 2000. The verification of design thermal requirements is mostly due to thermal analysis. The thermal analysis is enough difficult problem because of large number of ISS configurations that had to be investigated and various orbital environments. Besides the ISS structure has articulating parts such as solar arrays and radiators. The presence of articulating parts greatly increases computation times and requires accurate approach to organization of calculations. The varying geometry needs us to calculate the view factors several times during the orbit, while in static geometry case we need do it only once. In this paper we consider the thermal mathematical model of SM that includes the TCS and construction thermal models and discuss the results of calculations for ISS configurations 1R and 9Al. The analysis is based on solving the nodal heat balance equations for ISS structure by Kutta-Merson method and analytical solutions of heat transfer equations for TCS units. The computations were performed using thermal software TERM [1,2] that will be briefly described.

Optical properties of light absorbing carbon aggregates mixed with sulfate: assessment of different model geometries for climate forcing calculations.

PubMed

Kahnert, Michael; Nousiainen, Timo; Lindqvist, Hannakaisa; Ebert, Martin

2012-04-23

Light scattering by light absorbing carbon (LAC) aggregates encapsulated into sulfate shells is computed by use of the discrete dipole method. Computations are performed for a UV, visible, and IR wavelength, different particle sizes, and volume fractions. Reference computations are compared to three classes of simplified model particles that have been proposed for climate modeling purposes. Neither model matches the reference results sufficiently well. Remarkably, more realistic core-shell geometries fall behind homogeneous mixture models. An extended model based on a core-shell-shell geometry is proposed and tested. Good agreement is found for total optical cross sections and the asymmetry parameter. © 2012 Optical Society of America

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.

Noise Prediction of NASA SR2 Propeller in Transonic Conditions

NASA Astrophysics Data System (ADS)

Gennaro, Michele De; Caridi, Domenico; Nicola, Carlo De

2010-09-01

In this paper we propose a numerical approach for noise prediction of high-speed propellers for Turboprop applications. It is based on a RANS approach for aerodynamic simulation coupled with Ffowcs Williams-Hawkings (FW-H) Acoustic Analogy for propeller noise prediction. The test-case geometry adopted for this study is the 8-bladed NASA SR2 transonic cruise propeller, and simulated Sound Pressure Levels (SPL) have been compared with experimental data available from Wind Tunnel and Flight Tests for different microphone locations in a range of Mach numbers between 0.78 and 0.85 and rotational velocities between 7000 and 9000 rpm. Results show the ability of this approach to predict noise to within a few dB of experimental data. Moreover corrections are provided to be applied to acoustic numerical results in order for them to be compared with Wind Tunnel and Flight Test experimental data, as well computational grid requirements and guidelines in order to perform complete aerodynamic and aeroacoustic calculations with highly competitive computational cost.

Structural and Optical Properties Studies Of Ar2+ Ion Implanted Mn Deposited GaAs

NASA Astrophysics Data System (ADS)

De Gennaro, Michele; Caridi, Domenico; de Nicola, Carlo

2010-09-01

In this paper we propose a numerical approach for noise prediction of high-speed propellers for Turboprop applications. It is based on a RANS approach for aerodynamic simulation coupled with Ffowcs Williams-Hawkings (FW-H) Acoustic Analogy for propeller noise prediction. The test-case geometry adopted for this study is the 8-bladed NASA SR2 transonic cruise propeller, and simulated Sound Pressure Levels (SPL) have been compared with experimental data available from Wind Tunnel and Flight Tests for different microphone locations in a range of Mach numbers between 0.78 and 0.85 and rotational velocities between 7000 and 9000 rpm. Results show the ability of this approach to predict noise to within a few dB of experimental data. Moreover corrections are provided to be applied to acoustic numerical results in order for them to be compared with Wind Tunnel and Flight Test experimental data, as well computational grid requirements and guidelines in order to perform complete aerodynamic and aeroacoustic calculations with highly competitive computational cost.

A generalized reconstruction framework for unconventional PET systems

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

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

2015-08-15

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

A generalized reconstruction framework for unconventional PET systems.

PubMed

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

2015-08-01

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

A generalized reconstruction framework for unconventional PET systems

PubMed Central

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

2015-01-01

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

A Lifting-Surface Program for Contrarotating Propellers

DTIC Science & Technology

1989-04-01

computer program for a set the force and induced flow field could be determined . of CR propellers has been developed based on a modi- The variations of...and their methods. To determine the forces and induced Nelson’s lifting life programs use the same approach, flow field, they applied lifting-line...Velocimetry (LDV). The propeller set, designed wake should be exactly the same as the hub geometry, to operate in uniform flow , was tested in the DTRC The

Tight-Binding Approach to Computational Materials Science, Symposium Held December 1-3, 1997, Boston, Massachusetts, USA. Volume 491

DTIC Science & Technology

1998-01-01

to their large unit size and to experimental difficulties in determining geometries of carbon-based complex materials because of the weak X - ray ...qualitative relationship between the calculated local density of states and the experimental X - ray pho- toelectron spectra (XPS) and the Bremsstrahlung...from interaction schemes and allows complete data sets from different sources (neutron or X - ray diffraction, chemical constraints) to be fitted. In

A computationally simple model for determining the time dependent spectral neutron flux in a nuclear reactor core

NASA Astrophysics Data System (ADS)

Schneider, E. A.; Deinert, M. R.; Cady, K. B.

2006-10-01

The balance of isotopes in a nuclear reactor core is key to understanding the overall performance of a given fuel cycle. This balance is in turn most strongly affected by the time and energy-dependent neutron flux. While many large and involved computer packages exist for determining this spectrum, a simplified approach amenable to rapid computation is missing from the literature. We present such a model, which accepts as inputs the fuel element/moderator geometry and composition, reactor geometry, fuel residence time and target burnup and we compare it to OECD/NEA benchmarks for homogeneous MOX and UOX LWR cores. Collision probability approximations to the neutron transport equation are used to decouple the spatial and energy variables. The lethargy dependent neutron flux, governed by coupled integral equations for the fuel and moderator/coolant regions is treated by multigroup thermalization methods, and the transport of neutrons through space is modeled by fuel to moderator transport and escape probabilities. Reactivity control is achieved through use of a burnable poison or adjustable control medium. The model calculates the buildup of 24 actinides, as well as fission products, along with the lethargy dependent neutron flux and the results of several simulations are compared with benchmarked standards.

Computational hemodynamics of an implanted coronary stent based on three-dimensional cine angiography reconstruction.

PubMed

Chen, Mounter C Y; Lu, Po-Chien; Chen, James S Y; Hwang, Ned H C

2005-01-01

Coronary stents are supportive wire meshes that keep narrow coronary arteries patent, reducing the risk of restenosis. Despite the common use of coronary stents, approximately 20-35% of them fail due to restenosis. Flow phenomena adjacent to the stent may contribute to restenosis. Three-dimensional computational fluid dynamics (CFD) and reconstruction based on biplane cine angiography were used to assess coronary geometry and volumetric blood flows. A patient-specific left anterior descending (LAD) artery was reconstructed from single-plane x-ray imaging. With corresponding electrocardiographic signals, images from the same time phase were selected from the angiograms for dynamic three-dimensional reconstruction. The resultant three-dimensional LAD artery at end-diastole was adopted for detailed analysis. Both the geometries and flow fields, based on a computational model from CAE software (ANSYS and CATIA) and full three-dimensional Navier-Stroke equations in the CFD-ACE+ software, respectively, changed dramatically after stent placement. Flow fields showed a complex three-dimensional spiral motion due to arterial tortuosity. The corresponding wall shear stresses, pressure gradient, and flow field all varied significantly after stent placement. Combined angiography and CFD techniques allow more detailed investigation of flow patterns in various segments. The implanted stent(s) may be quantitatively studied from the proposed hemodynamic modeling approach.

Transient Solid Dynamics Simulations on the Sandia/Intel Teraflop Computer

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

Attaway, S.; Brown, K.; Gardner, D.

1997-12-31

Transient solid dynamics simulations are among the most widely used engineering calculations. Industrial applications include vehicle crashworthiness studies, metal forging, and powder compaction prior to sintering. These calculations are also critical to defense applications including safety studies and weapons simulations. The practical importance of these calculations and their computational intensiveness make them natural candidates for parallelization. This has proved to be difficult, and existing implementations fail to scale to more than a few dozen processors. In this paper we describe our parallelization of PRONTO, Sandia`s transient solid dynamics code, via a novel algorithmic approach that utilizes multiple decompositions for differentmore » key segments of the computations, including the material contact calculation. This latter calculation is notoriously difficult to perform well in parallel, because it involves dynamically changing geometry, global searches for elements in contact, and unstructured communications among the compute nodes. Our approach scales to at least 3600 compute nodes of the Sandia/Intel Teraflop computer (the largest set of nodes to which we have had access to date) on problems involving millions of finite elements. On this machine we can simulate models using more than ten- million elements in a few tenths of a second per timestep, and solve problems more than 3000 times faster than a single processor Cray Jedi.« less

Automatic Reconstruction of Spacecraft 3D Shape from Imagery

NASA Astrophysics Data System (ADS)

Poelman, C.; Radtke, R.; Voorhees, H.

We describe a system that computes the three-dimensional (3D) shape of a spacecraft from a sequence of uncalibrated, two-dimensional images. While the mathematics of multi-view geometry is well understood, building a system that accurately recovers 3D shape from real imagery remains an art. A novel aspect of our approach is the combination of algorithms from computer vision, photogrammetry, and computer graphics. We demonstrate our system by computing spacecraft models from imagery taken by the Air Force Research Laboratory's XSS-10 satellite and DARPA's Orbital Express satellite. Using feature tie points (each identified in two or more images), we compute the relative motion of each frame and the 3D location of each feature using iterative linear factorization followed by non-linear bundle adjustment. The "point cloud" that results from this traditional shape-from-motion approach is typically too sparse to generate a detailed 3D model. Therefore, we use the computed motion solution as input to a volumetric silhouette-carving algorithm, which constructs a solid 3D model based on viewpoint consistency with the image frames. The resulting voxel model is then converted to a facet-based surface representation and is texture-mapped, yielding realistic images from arbitrary viewpoints. We also illustrate other applications of the algorithm, including 3D mensuration and stereoscopic 3D movie generation.

Computational aero-acoustics for fan duct propagation and radiation. Current status and application to turbofan liner optimisation

NASA Astrophysics Data System (ADS)

Astley, R. J.; Sugimoto, R.; Mustafi, P.

2011-08-01

Novel techniques are presented to reduce noise from turbofan aircraft engines by optimising the acoustic treatment in engine ducts. The application of Computational Aero-Acoustics (CAA) to predict acoustic propagation and absorption in turbofan ducts is reviewed and a critical assessment of performance indicates that validated and accurate techniques are now available for realistic engine predictions. A procedure for integrating CAA methods with state of the art optimisation techniques is proposed in the remainder of the article. This is achieved by embedding advanced computational methods for noise prediction within automated and semi-automated optimisation schemes. Two different strategies are described and applied to realistic nacelle geometries and fan sources to demonstrate the feasibility of this approach for industry scale problems.

Real-time interactive virtual tour on the World Wide Web (WWW)

NASA Astrophysics Data System (ADS)

Yoon, Sanghyuk; Chen, Hai-jung; Hsu, Tom; Yoon, Ilmi

2003-12-01

Web-based Virtual Tour has become a desirable and demanded application, yet challenging due to the nature of web application's running environment such as limited bandwidth and no guarantee of high computation power on the client side. Image-based rendering approach has attractive advantages over traditional 3D rendering approach in such Web Applications. Traditional approach, such as VRML, requires labor-intensive 3D modeling process, high bandwidth and computation power especially for photo-realistic virtual scenes. QuickTime VR and IPIX as examples of image-based approach, use panoramic photos and the virtual scenes that can be generated from photos directly skipping the modeling process. But, these image-based approaches may require special cameras or effort to take panoramic views and provide only one fixed-point look-around and zooming in-out rather than 'walk around', that is a very important feature to provide immersive experience to virtual tourists. The Web-based Virtual Tour using Tour into the Picture employs pseudo 3D geometry with image-based rendering approach to provide viewers with immersive experience of walking around the virtual space with several snap shots of conventional photos.

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

Lindstrom, P; Cohen, J D

We present a streaming geometry compression codec for multiresolution, uniformly-gridded, triangular terrain patches that supports very fast decompression. Our method is based on linear prediction and residual coding for lossless compression of the full-resolution data. As simplified patches on coarser levels in the hierarchy already incur some data loss, we optionally allow further quantization for more lossy compression. The quantization levels are adaptive on a per-patch basis, while still permitting seamless, adaptive tessellations of the terrain. Our geometry compression on such a hierarchy achieves compression ratios of 3:1 to 12:1. Our scheme is not only suitable for fast decompression onmore » the CPU, but also for parallel decoding on the GPU with peak throughput over 2 billion triangles per second. Each terrain patch is independently decompressed on the fly from a variable-rate bitstream by a GPU geometry program with no branches or conditionals. Thus we can store the geometry compressed on the GPU, reducing storage and bandwidth requirements throughout the system. In our rendering approach, only compressed bitstreams and the decoded height values in the view-dependent 'cut' are explicitly stored on the GPU. Normal vectors are computed in a streaming fashion, and remaining geometry and texture coordinates, as well as mesh connectivity, are shared and re-used for all patches. We demonstrate and evaluate our algorithms on a small prototype system in which all compressed geometry fits in the GPU memory and decompression occurs on the fly every rendering frame without any cache maintenance.« less

Connes distance function on fuzzy sphere and the connection between geometry and statistics

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

Devi, Yendrembam Chaoba, E-mail: chaoba@bose.res.in; Chakraborty, Biswajit, E-mail: biswajit@bose.res.in; Prajapat, Shivraj, E-mail: shraprajapat@gmail.com

An algorithm to compute Connes spectral distance, adaptable to the Hilbert-Schmidt operatorial formulation of non-commutative quantum mechanics, was developed earlier by introducing the appropriate spectral triple and used to compute infinitesimal distances in the Moyal plane, revealing a deep connection between geometry and statistics. In this paper, using the same algorithm, the Connes spectral distance has been calculated in the Hilbert-Schmidt operatorial formulation for the fuzzy sphere whose spatial coordinates satisfy the su(2) algebra. This has been computed for both the discrete and the Perelemov’s SU(2) coherent state. Here also, we get a connection between geometry and statistics which ismore » shown by computing the infinitesimal distance between mixed states on the quantum Hilbert space of a particular fuzzy sphere, indexed by n ∈ ℤ/2.« less

Complex path flows in geological media imaged by X-Ray computed tomography

NASA Astrophysics Data System (ADS)

Neuville, Amélie; Ebner, Marcus; Toussaint, Renaud; Renard, François; Koehn, Daniel; Flekkøy, Eirik; Cochard, Alain

2013-04-01

Stylolites as well as fractures are reported as major conduits in geological media (1, 2). The flow circulation has a strong influence on hydro-mecanico-chemical processes, in particular on crystallization and dissolution (3, 4). For instance hydrothermal ore deposits are frequently located in stylolites and fractures at depth. The fluid pressure also intervenes as a thermodynamic parameter in chemical reactions, and is in addition responsible for elastic deformations of the medium. Using tridimensional numerical simulations, we aim at better characterizing the flow circulation in complex structures, and at investigating on how the flow modifies the geological medium. First, X-Ray computed tomography scans of a complete stylolite structure (i.e. calcareous matrix, clay layering in the aperture, and the very thin aperture itself), and that of a fractured sandstone sample were performed. Then, image processing is required in order to extract the geometry of the porous medium of each sample. The geometries are actually more complicated than that of classical fractures, because of the existence of non connected -- or barely connected -- void spaces. We report on the influence of this image processing on the aperture geometry and on the computed permeability. This is addressed by first performing a numerical simulation of the tridimensional velocity field, using a coupled lattice Boltzmann method that solves the complete Navier-Stokes equation. After calculating the velocity field we then question the link between the geometry of complex stylolites and fractures, and the spatial auto-correlation of the velocity field. This correlation might indeed be important for dispersion processes. A first approach is to compute this correlation from the simulated velocity field. Another approach is to compute analytically the correlation function, from the knowledge of the aperture correlation. This is however developed in the perturbative limit of small aperture variations, that may not hold for the apertures found in stylolites. We then present the pressure field obtained within these complex structures, and give preliminary tracks on how variations of the pressure might be responsible for transformations of the medium, that affect its mechanical and transport properties. 1 A Neuville, R Toussaint, and J Schmittbuhl (2010) Hydro-thermal flows in a self-affine rough fracture. Physical Review E, 82, 036317 2 André G., C. Hibsch, S. Fourcade, M. Cathelineau and S. Buschaert (2010) Chronology of fracture sealing under a meteoric fluid environment: Microtectonic and isotopic evidence of major Cainozoic events in the eastern Paris Basin (France). Tectonophysics, 490, 214-228 3 Laronne Ben-Itzhak, L., E. Aharonov, R. Toussaint and A. Sagy (2012) Upper bound on stylolite roughness as indicator for the duration and amount of dissolution. Earth and Planetary Science Letters, 337-338, 186-196 4 Angheluta, L., J. Mathiesen, E. Aharonov (2012) Compaction of porous rock by dissolution on discrete stylolites: A one-dimensional model. Journal of Geophysical Research -- Solid Earth, 117, B08203

Super Cooled Large Droplet Analysis of Several Geometries Using LEWICE3D Version 3

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.

2011-01-01

Super Cooled Large Droplet (SLD) collection efficiency calculations were performed for several geometries using the LEWICE3D Version 3 software. The computations were performed using the NASA Glenn Research Center SLD splashing model which has been incorporated into the LEWICE3D Version 3 software. Comparisons to experiment were made where available. The geometries included two straight wings, a swept 64A008 wing tip, two high lift geometries, and the generic commercial transport DLR-F4 wing body configuration. In general the LEWICE3D Version 3 computations compared well with the 2D LEWICE 3.2.2 results and with experimental data where available.

Conversion of Component-Based Point Definition to VSP Model and Higher Order Meshing

NASA Technical Reports Server (NTRS)

Ordaz, Irian

2011-01-01

Vehicle Sketch Pad (VSP) has become a powerful conceptual and parametric geometry tool with numerous export capabilities for third-party analysis codes as well as robust surface meshing capabilities for computational fluid dynamics (CFD) analysis. However, a capability gap currently exists for reconstructing a fully parametric VSP model of a geometry generated by third-party software. A computer code called GEO2VSP has been developed to close this gap and to allow the integration of VSP into a closed-loop geometry design process with other third-party design tools. Furthermore, the automated CFD surface meshing capability of VSP are demonstrated for component-based point definition geometries in a conceptual analysis and design framework.

Geometry of the perceptual space

NASA Astrophysics Data System (ADS)

Assadi, Amir H.; Palmer, Stephen; Eghbalnia, Hamid; Carew, John

1999-09-01

The concept of space and geometry varies across the subjects. Following Poincare, we consider the construction of the perceptual space as a continuum equipped with a notion of magnitude. The study of the relationships of objects in the perceptual space gives rise to what we may call perceptual geometry. Computational modeling of objects and investigation of their deeper perceptual geometrical properties (beyond qualitative arguments) require a mathematical representation of the perceptual space. Within the realm of such a mathematical/computational representation, visual perception can be studied as in the well-understood logic-based geometry. This, however, does not mean that one could reduce all problems of visual perception to their geometric counterparts. Rather, visual perception as reported by a human observer, has a subjective factor that could be analytically quantified only through statistical reasoning and in the course of repetitive experiments. Thus, the desire to experimentally verify the statements in perceptual geometry leads to an additional probabilistic structure imposed on the perceptual space, whose amplitudes are measured through intervention by human observers. We propose a model for the perceptual space and the case of perception of textured surfaces as a starting point for object recognition. To rigorously present these ideas and propose computational simulations for testing the theory, we present the model of the perceptual geometry of surfaces through an amplification of theory of Riemannian foliation in differential topology, augmented by statistical learning theory. When we refer to the perceptual geometry of a human observer, the theory takes into account the Bayesian formulation of the prior state of the knowledge of the observer and Hebbian learning. We use a Parallel Distributed Connectionist paradigm for computational modeling and experimental verification of our theory.

Optimization of beam orientation in radiotherapy using planar geometry

NASA Astrophysics Data System (ADS)

Haas, O. C. L.; Burnham, K. J.; Mills, J. A.

1998-08-01

This paper proposes a new geometrical formulation of the coplanar beam orientation problem combined with a hybrid multiobjective genetic algorithm. The approach is demonstrated by optimizing the beam orientation in two dimensions, with the objectives being formulated using planar geometry. The traditional formulation of the objectives associated with the organs at risk has been modified to account for the use of complex dose delivery techniques such as beam intensity modulation. The new algorithm attempts to replicate the approach of a treatment planner whilst reducing the amount of computation required. Hybrid genetic search operators have been developed to improve the performance of the genetic algorithm by exploiting problem-specific features. The multiobjective genetic algorithm is formulated around the concept of Pareto optimality which enables the algorithm to search in parallel for different objectives. When the approach is applied without constraining the number of beams, the solution produces an indication of the minimum number of beams required. It is also possible to obtain non-dominated solutions for various numbers of beams, thereby giving the clinicians a choice in terms of the number of beams as well as in the orientation of these beams.

Acoustic emission source location in composite structure by Voronoi construction using geodesic curve evolution.

PubMed

Gangadharan, R; Prasanna, G; Bhat, M R; Murthy, C R L; Gopalakrishnan, S

2009-11-01

Conventional analytical/numerical methods employing triangulation technique are suitable for locating acoustic emission (AE) source in a planar structure without structural discontinuities. But these methods cannot be extended to structures with complicated geometry, and, also, the problem gets compounded if the material of the structure is anisotropic warranting complex analytical velocity models. A geodesic approach using Voronoi construction is proposed in this work to locate the AE source in a composite structure. The approach is based on the fact that the wave takes minimum energy path to travel from the source to any other point in the connected domain. The geodesics are computed on the meshed surface of the structure using graph theory based on Dijkstra's algorithm. By propagating the waves in reverse virtually from these sensors along the geodesic path and by locating the first intersection point of these waves, one can get the AE source location. In this work, the geodesic approach is shown more suitable for a practicable source location solution in a composite structure with arbitrary surface containing finite discontinuities. Experiments have been conducted on composite plate specimens of simple and complex geometry to validate this method.

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.

Continuum approach for aerothermal flow through ablative porous material using discontinuous Galerkin discretization.

NASA Astrophysics Data System (ADS)

Schrooyen, Pierre; Chatelain, Philippe; Hillewaert, Koen; Magin, Thierry E.

2014-11-01

The atmospheric entry of spacecraft presents several challenges in simulating the aerothermal flow around the heat shield. Predicting an accurate heat-flux is a complex task, especially regarding the interaction between the flow in the free stream and the erosion of the thermal protection material. To capture this interaction, a continuum approach is developed to go progressively from the region fully occupied by fluid to a receding porous medium. The volume averaged Navier-Stokes equations are used to model both phases in the same computational domain considering a single set of conservation laws. The porosity is itself a variable of the computation, allowing to take volumetric ablation into account through adequate source terms. This approach is implemented within a computational tool based on a high-order discontinuous Galerkin discretization. The multi-dimensional tool has already been validated and has proven its efficient parallel implementation. Within this platform, a fully implicit method was developed to simulate multi-phase reacting flows. Numerical results to verify and validate the methodology are considered within this work. Interactions between the flow and the ablated geometry are also presented. Supported by Fund for Research Training in Industry and Agriculture.

Helical gears with circular arc teeth: Generation, geometry, precision and adjustment to errors, computer aided simulation of conditions of meshing and bearing contact

NASA Technical Reports Server (NTRS)

Litvin, Faydor L.; Tsay, Chung-Biau

1987-01-01

The authors have proposed a method for the generation of circular arc helical gears which is based on the application of standard equipment, worked out all aspects of the geometry of the gears, proposed methods for the computer aided simulation of conditions of meshing and bearing contact, investigated the influence of manufacturing and assembly errors, and proposed methods for the adjustment of gears to these errors. The results of computer aided solutions are illustrated with computer graphics.

Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water

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

Lau, Gabriel V.; Müller, Erich A.; Jackson, George

2015-03-21

The test-area (TA) perturbation approach has been gaining popularity as a methodology for the direct computation of the interfacial tension in molecular simulation. Though originally implemented for planar interfaces, the TA approach has also been used to analyze the interfacial properties of curved liquid interfaces. Here, we provide an interpretation of the TA method taking the view that it corresponds to the change in free energy under a transformation of the spatial metric for an affine distortion. By expressing the change in configurational energy of a molecular configuration as a Taylor expansion in the distortion parameter, compact relations are derivedmore » for the interfacial tension and its energetic and entropic components for three different geometries: planar, cylindrical, and spherical fluid interfaces. While the tensions of the planar and cylindrical geometries are characterized by first-order changes in the energy, that of the spherical interface depends on second-order contributions. We show that a greater statistical uncertainty is to be expected when calculating the thermodynamic properties of a spherical interface than for the planar and cylindrical cases, and the evaluation of the separate entropic and energetic contributions poses a greater computational challenge than the tension itself. The methodology is employed to determine the vapour-liquid interfacial tension of TIP4P/2005 water at 293 K by molecular dynamics simulation for planar, cylindrical, and spherical geometries. A weak peak in the curvature dependence of the tension is observed in the case of cylindrical threads of condensed liquid at a radius of about 8 Å, below which the tension is found to decrease again. In the case of spherical drops, a marked decrease in the tension from the planar limit is found for radii below ∼ 15 Å; there is no indication of a maximum in the tension with increasing curvature. The vapour-liquid interfacial tension tends towards the planar limit for large system sizes for both the cylindrical and spherical cases. Estimates of the entropic and energetic contributions are also evaluated for the planar and cylindrical geometries and their magnitudes are in line with the expectations of our simple analysis.« less

On the Fast Evaluation Method of Temperature and Gas Mixing Ratio Weighting Functions for Remote Sensing of Planetary Atmospheres in Thermal IR and Microwave

NASA Technical Reports Server (NTRS)

Ustinov, E. A.

1999-01-01

Evaluation of weighting functions in the atmospheric remote sensing is usually the most computer-intensive part of the inversion algorithms. We present an analytic approach to computations of temperature and mixing ratio weighting functions that is based on our previous results but the resulting expressions use the intermediate variables that are generated in computations of observable radiances themselves. Upwelling radiances at the given level in the atmosphere and atmospheric transmittances from space to the given level are combined with local values of the total absorption coefficient and its components due to absorption of atmospheric constituents under study. This makes it possible to evaluate the temperature and mixing ratio weighting functions in parallel with evaluation of radiances. This substantially decreases the computer time required for evaluation of weighting functions. Implications for the nadir and limb viewing geometries are discussed.

Definition and verification of a complex aircraft for aerodynamic calculations

NASA Technical Reports Server (NTRS)

Edwards, T. A.

1986-01-01

Techniques are reviewed which are of value in CAD/CAM CFD studies of the geometries of new fighter aircraft. In order to refine the computations of the flows to take advantage of the computing power available from supercomputers, it is often necessary to interpolate the geometry of the mesh selected for the numerical analysis of the aircraft shape. Interpolating the geometry permits a higher level of detail in calculations of the flow past specific regions of a design. A microprocessor-based mathematics engine is described for fast image manipulation and rotation to verify that the interpolated geometry will correspond to the design geometry in order to ensure that the flow calculations will remain valid through the interpolation. Applications of the image manipulation system to verify geometrical representations with wire-frame and shaded-surface images are described.

Global spectral graph wavelet signature for surface analysis of carpal bones

NASA Astrophysics Data System (ADS)

Masoumi, Majid; Rezaei, Mahsa; Ben Hamza, A.

2018-02-01

Quantitative shape comparison is a fundamental problem in computer vision, geometry processing and medical imaging. In this paper, we present a spectral graph wavelet approach for shape analysis of carpal bones of the human wrist. We employ spectral graph wavelets to represent the cortical surface of a carpal bone via the spectral geometric analysis of the Laplace-Beltrami operator in the discrete domain. We propose global spectral graph wavelet (GSGW) descriptor that is isometric invariant, efficient to compute, and combines the advantages of both low-pass and band-pass filters. We perform experiments on shapes of the carpal bones of ten women and ten men from a publicly-available database of wrist bones. Using one-way multivariate analysis of variance (MANOVA) and permutation testing, we show through extensive experiments that the proposed GSGW framework gives a much better performance compared to the global point signature embedding approach for comparing shapes of the carpal bones across populations.

Global spectral graph wavelet signature for surface analysis of carpal bones.

PubMed

Masoumi, Majid; Rezaei, Mahsa; Ben Hamza, A

2018-02-05

Quantitative shape comparison is a fundamental problem in computer vision, geometry processing and medical imaging. In this paper, we present a spectral graph wavelet approach for shape analysis of carpal bones of the human wrist. We employ spectral graph wavelets to represent the cortical surface of a carpal bone via the spectral geometric analysis of the Laplace-Beltrami operator in the discrete domain. We propose global spectral graph wavelet (GSGW) descriptor that is isometric invariant, efficient to compute, and combines the advantages of both low-pass and band-pass filters. We perform experiments on shapes of the carpal bones of ten women and ten men from a publicly-available database of wrist bones. Using one-way multivariate analysis of variance (MANOVA) and permutation testing, we show through extensive experiments that the proposed GSGW framework gives a much better performance compared to the global point signature embedding approach for comparing shapes of the carpal bones across populations.

Progress in high-lift aerodynamic calculations

NASA Technical Reports Server (NTRS)

Rogers, Stuart E.

1993-01-01

The current work presents progress in the effort to numerically simulate the flow over high-lift aerodynamic components, namely, multi-element airfoils and wings in either a take-off or a landing configuration. The computational approach utilizes an incompressible flow solver and an overlaid chimera grid approach. A detailed grid resolution study is presented for flow over a three-element airfoil. Two turbulence models, a one-equation Baldwin-Barth model and a two equation k-omega model are compared. Excellent agreement with experiment is obtained for the lift coefficient at all angles of attack, including the prediction of maximum lift when using the two-equation model. Results for two other flap riggings are shown. Three-dimensional results are presented for a wing with a square wing-tip as a validation case. Grid generation and topology is discussed for computing the flow over a T-39 Sabreliner wing with flap deployed and the initial calculations for this geometry are presented.

NeuroTessMesh: A Tool for the Generation and Visualization of Neuron Meshes and Adaptive On-the-Fly Refinement

PubMed Central

Garcia-Cantero, Juan J.; Brito, Juan P.; Mata, Susana; Bayona, Sofia; Pastor, Luis

2017-01-01

Gaining a better understanding of the human brain continues to be one of the greatest challenges for science, largely because of the overwhelming complexity of the brain and the difficulty of analyzing the features and behavior of dense neural networks. Regarding analysis, 3D visualization has proven to be a useful tool for the evaluation of complex systems. However, the large number of neurons in non-trivial circuits, together with their intricate geometry, makes the visualization of a neuronal scenario an extremely challenging computational problem. Previous work in this area dealt with the generation of 3D polygonal meshes that approximated the cells’ overall anatomy but did not attempt to deal with the extremely high storage and computational cost required to manage a complex scene. This paper presents NeuroTessMesh, a tool specifically designed to cope with many of the problems associated with the visualization of neural circuits that are comprised of large numbers of cells. In addition, this method facilitates the recovery and visualization of the 3D geometry of cells included in databases, such as NeuroMorpho, and provides the tools needed to approximate missing information such as the soma’s morphology. This method takes as its only input the available compact, yet incomplete, morphological tracings of the cells as acquired by neuroscientists. It uses a multiresolution approach that combines an initial, coarse mesh generation with subsequent on-the-fly adaptive mesh refinement stages using tessellation shaders. For the coarse mesh generation, a novel approach, based on the Finite Element Method, allows approximation of the 3D shape of the soma from its incomplete description. Subsequently, the adaptive refinement process performed in the graphic card generates meshes that provide good visual quality geometries at a reasonable computational cost, both in terms of memory and rendering time. All the described techniques have been integrated into NeuroTessMesh, available to the scientific community, to generate, visualize, and save the adaptive resolution meshes. PMID:28690511

New Developments of Computational Fluid Dynamics and Their Applications to Practical Engineering Problems

NASA Astrophysics Data System (ADS)

Chen, Hudong

2001-06-01

There have been considerable advances in Lattice Boltzmann (LB) based methods in the last decade. By now, the fundamental concept of using the approach as an alternative tool for computational fluid dynamics (CFD) has been substantially appreciated and validated in mainstream scientific research and in industrial engineering communities. Lattice Boltzmann based methods possess several major advantages: a) less numerical dissipation due to the linear Lagrange type advection operator in the Boltzmann equation; b) local dynamic interactions suitable for highly parallel processing; c) physical handling of boundary conditions for complicated geometries and accurate control of fluxes; d) microscopically consistent modeling of thermodynamics and of interface properties in complex multiphase flows. It provides a great opportunity to apply the method to practical engineering problems encountered in a wide range of industries from automotive, aerospace to chemical, biomedical, petroleum, nuclear, and others. One of the key challenges is to extend the applicability of this alternative approach to regimes of highly turbulent flows commonly encountered in practical engineering situations involving high Reynolds numbers. Over the past ten years, significant efforts have been made on this front at Exa Corporation in developing a lattice Boltzmann based commercial CFD software, PowerFLOW. It has become a useful computational tool for the simulation of turbulent aerodynamics in practical engineering problems involving extremely complex geometries and flow situations, such as in new automotive vehicle designs world wide. In this talk, we present an overall LB based algorithm concept along with certain key extensions in order to accurately handle turbulent flows involving extremely complex geometries. To demonstrate the accuracy of turbulent flow simulations, we provide a set of validation results for some well known academic benchmarks. These include straight channels, backward-facing steps, flows over a curved hill and typical NACA airfoils at various angles of attack including prediction of stall angle. We further provide numerous engineering cases, ranging from external aerodynamics around various car bodies to internal flows involved in various industrial devices. We conclude with a discussion of certain future extensions for complex fluids.

Using 3D Geometric Models to Teach Spatial Geometry Concepts.

ERIC Educational Resources Information Center

Bertoline, Gary R.

1991-01-01

An explanation of 3-D Computer Aided Design (CAD) usage to teach spatial geometry concepts using nontraditional techniques is presented. The software packages CADKEY and AutoCAD are described as well as their usefulness in solving space geometry problems. (KR)

Terrain modeling for microwave landing system

NASA Technical Reports Server (NTRS)

Poulose, M. M.

1991-01-01

A powerful analytical approach for evaluating the terrain effects on a microwave landing system (MLS) is presented. The approach combines a multiplate model with a powerful and exhaustive ray tracing technique and an accurate formulation for estimating the electromagnetic fields due to the antenna array in the presence of terrain. Both uniform theory of diffraction (UTD) and impedance UTD techniques have been employed to evaluate these fields. Innovative techniques are introduced at each stage to make the model versatile to handle most general terrain contours and also to reduce the computational requirement to a minimum. The model is applied to several terrain geometries, and the results are discussed.

Aerodynamic prediction techniques for hypersonic configuration design

NASA Technical Reports Server (NTRS)

1981-01-01

An investigation of approximate theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at moderate hypersonic speeds was performed. Emphasis was placed on approaches that would be responsive to preliminary configuration design level of effort. Potential theory was examined in detail to meet this objective. Numerical pilot codes were developed for relatively simple three dimensional geometries to evaluate the capability of the approximate equations of motion considered. Results from the computations indicate good agreement with higher order solutions and experimental results for a variety of wing, body, and wing-body shapes for values of the hypersonic similarity parameter M delta approaching one.

Discrete Surface Evolution and Mesh Deformation for Aircraft Icing Applications

NASA Technical Reports Server (NTRS)

Thompson, David; Tong, Xiaoling; Arnoldus, Qiuhan; Collins, Eric; McLaurin, David; Luke, Edward; Bidwell, Colin S.

2013-01-01

Robust, automated mesh generation for problems with deforming geometries, such as ice accreting on aerodynamic surfaces, remains a challenging problem. Here we describe a technique to deform a discrete surface as it evolves due to the accretion of ice. The surface evolution algorithm is based on a smoothed, face-offsetting approach. We also describe a fast algebraic technique to propagate the computed surface deformations into the surrounding volume mesh while maintaining geometric mesh quality. Preliminary results presented here demonstrate the ecacy of the approach for a sphere with a prescribed accretion rate, a rime ice accretion, and a more complex glaze ice accretion.

Comparison of Low-Energy Lunar Transfer Trajectories to Invariant Manifolds

NASA Technical Reports Server (NTRS)

Anderson, Rodney L.; Parker, Jeffrey S.

2011-01-01

In this study, transfer trajectories from the Earth to the Moon that encounter the Moon at various flight path angles are examined, and lunar approach trajectories are compared to the invariant manifolds of selected unstable orbits in the circular restricted three-body problem. Previous work focused on lunar impact and landing trajectories encountering the Moon normal to the surface, and this research extends the problem with different flight path angles in three dimensions. The lunar landing geometry for a range of Jacobi constants are computed, and approaches to the Moon via invariant manifolds from unstable orbits are analyzed for different energy levels.

Parallel CARLOS-3D code development

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

Putnam, J.M.; Kotulski, J.D.

1996-02-01

CARLOS-3D is a three-dimensional scattering code which was developed under the sponsorship of the Electromagnetic Code Consortium, and is currently used by over 80 aerospace companies and government agencies. The code has been extensively validated and runs on both serial workstations and parallel super computers such as the Intel Paragon. CARLOS-3D is a three-dimensional surface integral equation scattering code based on a Galerkin method of moments formulation employing Rao- Wilton-Glisson roof-top basis for triangular faceted surfaces. Fully arbitrary 3D geometries composed of multiple conducting and homogeneous bulk dielectric materials can be modeled. This presentation describes some of the extensions tomore » the CARLOS-3D code, and how the operator structure of the code facilitated these improvements. Body of revolution (BOR) and two-dimensional geometries were incorporated by simply including new input routines, and the appropriate Galerkin matrix operator routines. Some additional modifications were required in the combined field integral equation matrix generation routine due to the symmetric nature of the BOR and 2D operators. Quadrilateral patched surfaces with linear roof-top basis functions were also implemented in the same manner. Quadrilateral facets and triangular facets can be used in combination to more efficiently model geometries with both large smooth surfaces and surfaces with fine detail such as gaps and cracks. Since the parallel implementation in CARLOS-3D is at high level, these changes were independent of the computer platform being used. This approach minimizes code maintenance, while providing capabilities with little additional effort. Results are presented showing the performance and accuracy of the code for some large scattering problems. Comparisons between triangular faceted and quadrilateral faceted geometry representations will be shown for some complex scatterers.« less

Multi-Angle Implementation of Atmospheric Correction for MODIS (MAIAC). Part 3: Atmospheric Correction

NASA Technical Reports Server (NTRS)

Lyapustin, A.; Wang, Y.; Laszlo, I.; Hilker, T.; Hall, F.; Sellers, P.; Tucker, J.; Korkin, S.

2012-01-01

This paper describes the atmospheric correction (AC) component of the Multi-Angle Implementation of Atmospheric Correction algorithm (MAIAC) which introduces a new way to compute parameters of the Ross-Thick Li-Sparse (RTLS) Bi-directional reflectance distribution function (BRDF), spectral surface albedo and bidirectional reflectance factors (BRF) from satellite measurements obtained by the Moderate Resolution Imaging Spectroradiometer (MODIS). MAIAC uses a time series and spatial analysis for cloud detection, aerosol retrievals and atmospheric correction. It implements a moving window of up to 16 days of MODIS data gridded to 1 km resolution in a selected projection. The RTLS parameters are computed directly by fitting the cloud-free MODIS top of atmosphere (TOA) reflectance data stored in the processing queue. The RTLS retrieval is applied when the land surface is stable or changes slowly. In case of rapid or large magnitude change (as for instance caused by disturbance), MAIAC follows the MODIS operational BRDF/albedo algorithm and uses a scaling approach where the BRDF shape is assumed stable but its magnitude is adjusted based on the latest single measurement. To assess the stability of the surface, MAIAC features a change detection algorithm which analyzes relative change of reflectance in the Red and NIR bands during the accumulation period. To adjust for the reflectance variability with the sun-observer geometry and allow comparison among different days (view geometries), the BRFs are normalized to the fixed view geometry using the RTLS model. An empirical analysis of MODIS data suggests that the RTLS inversion remains robust when the relative change of geometry-normalized reflectance stays below 15%. This first of two papers introduces the algorithm, a second, companion paper illustrates its potential by analyzing MODIS data over a tropical rainforest and assessing errors and uncertainties of MAIAC compared to conventional MODIS products.

Advantageous new conic cannula for spine cement injection.

PubMed

González, Sergio Gómez; Vlad, María Daniela; López, José López; Aguado, Enrique Fernández

2014-09-01

Experimental study to characterize the influence of the cannula geometry on both, the pressure drop and the cement flow velocity established along the cannula. To investigate how the new experimental geometry of cannulas can affect the extravertebral injection pressure and the velocity profiles established along the cannula during the injection process. Vertebroplasty procedure is being used to treat vertebral compression fractures. Vertebra infiltration is favored by the use of suitable: (1) syringes or injector devices; (2) polymer or ceramic bone cements; and (3) cannulas. However, the clinical use of ceramic bone cement has been limited due to press-filtering problems. Thus, new approaches concerning the cannula geometry are needed to minimize the press-filtering of calcium phosphate-based bone cements and thereby broaden its possible applications. Straight, conic, and combined conic-straight new cannulas with different proximal and distal both length and diameter ratios were drawn with computer-assisted design software. The new geometries were theoretically analyzed by: (1) Hagen-Poisseuille law; and (2) computational fluid dynamics. Some experimental models were manufactured and tested for extrusion in order to confirm and further advance the theoretical results. The results confirm that the totally conic cannula model, having proximal to distal diameter ratio equal 2, requires the lowest injection pressure. Furthermore, its velocity profile showed no discontinuity at all along the cannula length, compared with other known combined proximal and distal straight cannulas, where discontinuity was produced at the proximal-distal transition zone. The conclusion is that the conic cannulas: (a) further reduced the extravertebral pressure during the injection process; (b) showed optimum fluid flow velocity profiles to minimize filter-pressing problems, especially when ceramic cements are used; and (c) can be easily manufactured. In this sense, the new conic cannulas should favor the use of calcium phosphate bone cements in the spine. N/A.

Improvements to the Unstructured Mesh Generator MESH3D

NASA Technical Reports Server (NTRS)

Thomas, Scott D.; Baker, Timothy J.; Cliff, Susan E.

1999-01-01

The AIRPLANE process starts with an aircraft geometry stored in a CAD system. The surface is modeled with a mesh of triangles and then the flow solver produces pressures at surface points which may be integrated to find forces and moments. The biggest advantage is that the grid generation bottleneck of the CFD process is eliminated when an unstructured tetrahedral mesh is used. MESH3D is the key to turning around the first analysis of a CAD geometry in days instead of weeks. The flow solver part of AIRPLANE has proven to be robust and accurate over a decade of use at NASA. It has been extensively validated with experimental data and compares well with other Euler flow solvers. AIRPLANE has been applied to all the HSR geometries treated at Ames over the course of the HSR program in order to verify the accuracy of other flow solvers. The unstructured approach makes handling complete and complex geometries very simple because only the surface of the aircraft needs to be discretized, i.e. covered with triangles. The volume mesh is created automatically by MESH3D. AIRPLANE runs well on multiple platforms. Vectorization on the Cray Y-MP is reasonable for a code that uses indirect addressing. Massively parallel computers such as the IBM SP2, SGI Origin 2000, and the Cray T3E have been used with an MPI version of the flow solver and the code scales very well on these systems. AIRPLANE can run on a desktop computer as well. AIRPLANE has a future. The unstructured technologies developed as part of the HSR program are now targeting high Reynolds number viscous flow simulation. The pacing item in this effort is Navier-Stokes mesh generation.

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

PubMed

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

2011-08-01

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

A moving control volume approach to computing hydrodynamic forces and torques on immersed bodies

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

Nangia, Nishant; Johansen, Hans; Patankar, Neelesh A.

Here, we present a moving control volume (CV) approach to computing hydrodynamic forces and torques on complex geometries. The method requires surface and volumetric integrals over a simple and regular Cartesian box that moves with an arbitrary velocity to enclose the body at all times. The moving box is aligned with Cartesian grid faces, which makes the integral evaluation straightforward in an immersed boundary (IB) framework. Discontinuous and noisy derivatives of velocity and pressure at the fluid–structure interface are avoided and far-field (smooth) velo city and pressure information is used. We re-visit the approach to compute hydrodynamic forces and torquesmore » through force/torque balance equations in a Lagrangian frame that some of us took in a prior work (Bhalla et al., 2013 [13]). We prove the equivalence of the two approaches for IB methods, thanks to the use of Peskin's delta functions. Both approaches are able to suppress spurious force oscillations and are in excellent agreement, as expected theoretically. Test cases ranging from Stokes to high Reynolds number regimes are considered. We discuss regridding issues for the moving CV method in an adaptive mesh refinement (AMR) context. The proposed moving CV method is not limited to a specific IB method and can also be used, for example, with embedded boundary methods.« less

A moving control volume approach to computing hydrodynamic forces and torques on immersed bodies

DOE PAGES

Nangia, Nishant; Johansen, Hans; Patankar, Neelesh A.; ...

2017-10-01

Here, we present a moving control volume (CV) approach to computing hydrodynamic forces and torques on complex geometries. The method requires surface and volumetric integrals over a simple and regular Cartesian box that moves with an arbitrary velocity to enclose the body at all times. The moving box is aligned with Cartesian grid faces, which makes the integral evaluation straightforward in an immersed boundary (IB) framework. Discontinuous and noisy derivatives of velocity and pressure at the fluid–structure interface are avoided and far-field (smooth) velo city and pressure information is used. We re-visit the approach to compute hydrodynamic forces and torquesmore » through force/torque balance equations in a Lagrangian frame that some of us took in a prior work (Bhalla et al., 2013 [13]). We prove the equivalence of the two approaches for IB methods, thanks to the use of Peskin's delta functions. Both approaches are able to suppress spurious force oscillations and are in excellent agreement, as expected theoretically. Test cases ranging from Stokes to high Reynolds number regimes are considered. We discuss regridding issues for the moving CV method in an adaptive mesh refinement (AMR) context. The proposed moving CV method is not limited to a specific IB method and can also be used, for example, with embedded boundary methods.« less

Wind turbine generator application places unique demands on tower design and materials

NASA Technical Reports Server (NTRS)

Kita, J. P.

1978-01-01

The most relevant contractual tower design requirements and goal for the Mod-1 tower are related to steel truss tower construction, cost-effective state-of-the-art design, a design life of 30 years, and maximum wind conditions of 120 mph at 30 feet elevation. The Mod-1 tower design approach was an iterative process. Static design loads were calculated and member sizes and overall geometry chosen with the use of finite element computer techniques. Initial tower dynamic characteristics were then combined with the dynamic properties of the other wind turbine components, and a series of complex dynamic computer programs were run to establish a dynamic load set and then a second tower design.

Computational theory of line drawing interpretation

NASA Technical Reports Server (NTRS)

Witkin, A. P.

1981-01-01

The recovery of the three dimensional structure of visible surfaces depicted in an image by emphasizing the role of geometric cues present in line drawings, was studied. Three key components are line classification, line interpretation, and surface interpolation. A model for three dimensional line interpretation and surface orientation was refined and a theory for the recovery of surface shape from surface marking geometry was developed. A new approach to the classification of edges was developed and implemented signatures were deduced for each of several edge types, expressed in terms of correlational properties of the image intensities in the vicinity of the edge. A computer program was developed that evaluates image edges as compared with these prototype signatures.

Implementation of the Sun Position Calculation in the PDC-1 Control Microprocessor

NASA Technical Reports Server (NTRS)

Stallkamp, J. A.

1984-01-01

The several computational approaches to providing the local azimuth and elevation angles of the Sun as a function of local time and then the utilization of the most appropriate method in the PDC-1 microprocessor are presented. The full algorithm, the FORTRAN form, is felt to be very useful in any kind or size of computer. It was used in the PDC-1 unit to generate efficient code for the microprocessor with its floating point arithmetic chip. The balance of the presentation consists of a brief discussion of the tracking requirements for PPDC-1, the planetary motion equations from the first to the final version, and the local azimuth-elevation geometry.

Comparative Effects of Two Modes of Computer-Assisted Instructional Package on Solid Geometry Achievement

ERIC Educational Resources Information Center

Gambari, Isiaka Amosa; Ezenwa, Victoria Ifeoma; Anyanwu, Romanus Chogozie

2014-01-01

The study examined the effects of two modes of computer-assisted instructional package on solid geometry achievement amongst senior secondary school students in Minna, Niger State, Nigeria. Also, the influence of gender on the performance of students exposed to CAI(AT) and CAI(AN) packages were examined. This study adopted a pretest-posttest…

Using Video Modeling via Handheld Computers to Improve Geometry Skills for High School Students with Learning Disabilities

ERIC Educational Resources Information Center

Cihak, David F.; Bowlin, Tammy

2009-01-01

The researchers examined the use of video modeling by means of a handheld computer as an alternative instructional delivery system for learning basic geometry skills. Three high school students with learning disabilities participated in this study. Through video modeling, teacher-developed video clips showing step-by-step problem solving processes…

Computation Techniques for the Volume of a Tetrahedron

ERIC Educational Resources Information Center

Srinivasan, V. K.

2010-01-01

The purpose of this article is to discuss specific techniques for the computation of the volume of a tetrahedron. A few of them are taught in the undergraduate multivariable calculus courses. Few of them are found in text books on coordinate geometry and synthetic solid geometry. This article gathers many of these techniques so as to constitute a…

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.

Bridging Scales: A Model-Based Assessment of the Technical Tidal-Stream Energy Resource off Massachusetts, USA

NASA Astrophysics Data System (ADS)

Cowles, G. W.; Hakim, A.; Churchill, J. H.

2016-02-01

Tidal in-stream energy conversion (TISEC) facilities provide a highly predictable and dependable source of energy. Given the economic and social incentives to migrate towards renewable energy sources there has been tremendous interest in the technology. Key challenges to the design process stem from the wide range of problem scales extending from device to array. In the present approach we apply a multi-model approach to bridge the scales of interest and select optimal device geometries to estimate the technical resource for several realistic sites in the coastal waters of Massachusetts, USA. The approach links two computational models. To establish flow conditions at site scales ( 10m), a barotropic setup of the unstructured grid ocean model FVCOM is employed. The model is validated using shipboard and fixed ADCP as well as pressure data. For device scale, the structured multiblock flow solver SUmb is selected. A large ensemble of simulations of 2D cross-flow tidal turbines is used to construct a surrogate design model. The surrogate model is then queried using velocity profiles extracted from the tidal model to determine the optimal geometry for the conditions at each site. After device selection, the annual technical yield of the array is evaluated with FVCOM using a linear momentum actuator disk approach to model the turbines. Results for several key Massachusetts sites including comparison with theoretical approaches will be presented.

Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry.

PubMed

Casadesús, Ricard; Moreno, Miquel; González-Lafont, Angels; Lluch, José M; Repasky, Matthew P

2004-01-15

In this article a wide variety of computational approaches (molecular mechanics force fields, semiempirical formalisms, and hybrid methods, namely ONIOM calculations) have been used to calculate the energy and geometry of the supramolecular system 2-(2'-hydroxyphenyl)-4-methyloxazole (HPMO) encapsulated in beta-cyclodextrin (beta-CD). The main objective of the present study has been to examine the performance of these computational methods when describing the short range H. H intermolecular interactions between guest (HPMO) and host (beta-CD) molecules. The analyzed molecular mechanics methods do not provide unphysical short H...H contacts, but it is obvious that their applicability to the study of supramolecular systems is rather limited. For the semiempirical methods, MNDO is found to generate more reliable geometries than AM1, PM3 and the two recently developed schemes PDDG/MNDO and PDDG/PM3. MNDO results only give one slightly short H...H distance, whereas the NDDO formalisms with modifications of the Core Repulsion Function (CRF) via Gaussians exhibit a large number of short to very short and unphysical H...H intermolecular distances. In contrast, the PM5 method, which is the successor to PM3, gives very promising results. Our ONIOM calculations indicate that the unphysical optimized geometries from PM3 are retained when this semiempirical method is used as the low level layer in a QM:QM formulation. On the other hand, ab initio methods involving good enough basis sets, at least for the high level layer in a hybrid ONIOM calculation, behave well, but they may be too expensive in practice for most supramolecular chemistry applications. Finally, the performance of the evaluated computational methods has also been tested by evaluating the energetic difference between the two most stable conformations of the host(beta-CD)-guest(HPMO) system. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 25: 99-105, 2004

Phased Array Imaging of Complex-Geometry Composite Components.

PubMed

Brath, Alex J; Simonetti, Francesco

2017-10-01

Progress in computational fluid dynamics and the availability of new composite materials are driving major advances in the design of aerospace engine components which now have highly complex geometries optimized to maximize system performance. However, shape complexity poses significant challenges to traditional nondestructive evaluation methods whose sensitivity and selectivity rapidly decrease as surface curvature increases. In addition, new aerospace materials typically exhibit an intricate microstructure that further complicates the inspection. In this context, an attractive solution is offered by combining ultrasonic phased array (PA) technology with immersion testing. Here, the water column formed between the complex surface of the component and the flat face of a linear or matrix array probe ensures ideal acoustic coupling between the array and the component as the probe is continuously scanned to form a volumetric rendering of the part. While the immersion configuration is desirable for practical testing, the interpretation of the measured ultrasonic signals for image formation is complicated by reflection and refraction effects that occur at the water-component interface. To account for refraction, the geometry of the interface must first be reconstructed from the reflected signals and subsequently used to compute suitable delay laws to focus inside the component. These calculations are based on ray theory and can be computationally intensive. Moreover, strong reflections from the interface can lead to a thick dead zone beneath the surface of the component which limits sensitivity to shallow subsurface defects. This paper presents a general approach that combines advanced computing for rapid ray tracing in anisotropic media with a 256-channel parallel array architecture. The full-volume inspection of complex-shape components is enabled through the combination of both reflected and transmitted signals through the part using a pair of arrays held in a yoke configuration. Experimental results are provided for specimens of increasing complexity relevant to aerospace applications such as fan blades. It is shown that PA technology can provide a robust solution to detect a variety of defects including porosity and waviness in composite parts.

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.

Computer Aided Grid Interface: An Interactive CFD Pre-Processor

NASA Technical Reports Server (NTRS)

Soni, Bharat K.

1997-01-01

NASA maintains an applications oriented computational fluid dynamics (CFD) efforts complementary to and in support of the aerodynamic-propulsion design and test activities. This is especially true at NASA/MSFC where the goal is to advance and optimize present and future liquid-fueled rocket engines. Numerical grid generation plays a significant role in the fluid flow simulations utilizing CFD. An overall goal of the current project was to develop a geometry-grid generation tool that will help engineers, scientists and CFD practitioners to analyze design problems involving complex geometries in a timely fashion. This goal is accomplished by developing the CAGI: Computer Aided Grid Interface system. The CAGI system is developed by integrating CAD/CAM (Computer Aided Design/Computer Aided Manufacturing) geometric system output and/or Initial Graphics Exchange Specification (IGES) files (including all the NASA-IGES entities), geometry manipulations and generations associated with grid constructions, and robust grid generation methodologies. This report describes the development process of the CAGI system.

Computer Aided Grid Interface: An Interactive CFD Pre-Processor

NASA Technical Reports Server (NTRS)

Soni, Bharat K.

1996-01-01

NASA maintains an applications oriented computational fluid dynamics (CFD) efforts complementary to and in support of the aerodynamic-propulsion design and test activities. This is especially true at NASA/MSFC where the goal is to advance and optimize present and future liquid-fueled rocket engines. Numerical grid generation plays a significant role in the fluid flow simulations utilizing CFD. An overall goal of the current project was to develop a geometry-grid generation tool that will help engineers, scientists and CFD practitioners to analyze design problems involving complex geometries in a timely fashion. This goal is accomplished by developing the Computer Aided Grid Interface system (CAGI). The CAGI system is developed by integrating CAD/CAM (Computer Aided Design/Computer Aided Manufacturing) geometric system output and / or Initial Graphics Exchange Specification (IGES) files (including all the NASA-IGES entities), geometry manipulations and generations associated with grid constructions, and robust grid generation methodologies. This report describes the development process of the CAGI system.

Solar Proton Transport Within an ICRU Sphere Surrounded by a Complex Shield: Ray-trace Geometry

NASA Technical Reports Server (NTRS)

Slaba, Tony C.; Wilson, John W.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.

2015-01-01

A computationally efficient 3DHZETRN code with enhanced neutron and light ion (Z is less than or equal to 2) propagation was recently developed for complex, inhomogeneous shield geometry described by combinatorial objects. Comparisons were made between 3DHZETRN results and Monte Carlo (MC) simulations at locations within the combinatorial geometry, and it was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in ray-trace geometry. This latest extension enables the code to be used within current engineering design practices utilizing fully detailed vehicle and habitat geometries. Through convergence testing, it is shown that fidelity in an actual shield geometry can be maintained in the discrete ray-trace description by systematically increasing the number of discrete rays used. It is also shown that this fidelity is carried into transport procedures and resulting exposure quantities without sacrificing computational efficiency.

Solar proton exposure of an ICRU sphere within a complex structure part II: Ray-trace geometry.

PubMed

Slaba, Tony C; Wilson, John W; Badavi, Francis F; Reddell, Brandon D; Bahadori, Amir A

2016-06-01

A computationally efficient 3DHZETRN code with enhanced neutron and light ion (Z ≤ 2) propagation was recently developed for complex, inhomogeneous shield geometry described by combinatorial objects. Comparisons were made between 3DHZETRN results and Monte Carlo (MC) simulations at locations within the combinatorial geometry, and it was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in ray-trace geometry. This latest extension enables the code to be used within current engineering design practices utilizing fully detailed vehicle and habitat geometries. Through convergence testing, it is shown that fidelity in an actual shield geometry can be maintained in the discrete ray-trace description by systematically increasing the number of discrete rays used. It is also shown that this fidelity is carried into transport procedures and resulting exposure quantities without sacrificing computational efficiency. Published by Elsevier Ltd.

A Computationally Efficient Algorithm for Disturbance Cancellation to Meet the Requirements for Optical Payloads in Satellites

DTIC Science & Technology

2001-09-01

starting from the energy approach, but unfortunately the geometry assumed in their work does not apply to the hexapods available at the Satellite...harmonics multiple of 1Hz, which was the difference between the two frequencies. The two assigned frequencies were actually suppressed, but the energy ...Audio Processing, Vol. 3, No. 3, May 1995, pp. 217–222. [20] Li, D. and Salcudean, S. E., “Modeling, Simulation and Control of a Hidraulic Stewart Plat

A basis for solid modeling of gear teeth with application in design and manufacture

NASA Technical Reports Server (NTRS)

Huston, Ronald L.; Mavriplis, Dimitrios; Oswald, Fred B.; Liu, Yung Sheng

1992-01-01

A new approach to modeling gear tooth surfaces is discussed. A computer graphics solid modeling procedure is used to simulate the tooth fabrication process. This procedure is based on the principles of differential geometry that pertain to envelopes of curves and surfaces. The procedure is illustrated with the modeling of spur, helical, bevel, spiral bevel, and hypoid gear teeth. Applications in design and manufacturing are discussed. Extensions to nonstandard tooth forms, to cams, and to rolling element bearings are proposed.

A Basis for Solid Modeling of Gear Teeth with Application in Design and Manufacture

NASA Technical Reports Server (NTRS)

Huston, Ronald L.; Mavriplis, Dimitrios; Oswald, Fred B.; Liu, Yung Sheng

1994-01-01

This paper discusses a new approach to modeling gear tooth surfaces. A computer graphics solid modeling procedure is used to simulate the tooth fabrication processes. This procedure is based on the principles of differential geometry that pertain to envelopes of curves and surfaces. The procedure is illustrated with the modeling of spur, helical, bevel, spiral bevel and hypoid gear teeth. Applications in design and manufacturing arc discussed. Extensions to nonstandard tooth forms, to cams, and to rolling element hearings are proposed.

Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

PubMed Central

Hattne, Johan; Echols, Nathaniel; Tran, Rosalie; Kern, Jan; Gildea, Richard J.; Brewster, Aaron S.; Alonso-Mori, Roberto; Glöckner, Carina; Hellmich, Julia; Laksmono, Hartawan; Sierra, Raymond G.; Lassalle-Kaiser, Benedikt; Lampe, Alyssa; Han, Guangye; Gul, Sheraz; DiFiore, Dörte; Milathianaki, Despina; Fry, Alan R.; Miahnahri, Alan; White, William E.; Schafer, Donald W.; Seibert, M. Marvin; Koglin, Jason E.; Sokaras, Dimosthenis; Weng, Tsu-Chien; Sellberg, Jonas; Latimer, Matthew J.; Glatzel, Pieter; Zwart, Petrus H.; Grosse-Kunstleve, Ralf W.; Bogan, Michael J.; Messerschmidt, Marc; Williams, Garth J.; Boutet, Sébastien; Messinger, Johannes; Zouni, Athina; Yano, Junko; Bergmann, Uwe; Yachandra, Vittal K.; Adams, Paul D.; Sauter, Nicholas K.

2014-01-01

X-ray free-electron laser (XFEL) sources enable the use of crystallography to solve three-dimensional macromolecular structures under native conditions and free from radiation damage. Results to date, however, have been limited by the challenge of deriving accurate Bragg intensities from a heterogeneous population of microcrystals, while at the same time modeling the X-ray spectrum and detector geometry. Here we present a computational approach designed to extract statistically significant high-resolution signals from fewer diffraction measurements. PMID:24633409

Divergence thrust loss calculations for convergent-divergent nozzles: Extensions to the classical case

NASA Technical Reports Server (NTRS)

Berton, Jeffrey J.

1991-01-01

The analytical derivations of the non-axial thrust divergence losses for convergent-divergent nozzles are described as well as how these calculations are embodied in the Navy/NASA engine computer program. The convergent-divergent geometries considered are simple classic axisymmetric nozzles, two dimensional rectangular nozzles, and axisymmetric and two dimensional plug nozzles. A simple, traditional, inviscid mathematical approach is used to deduce the influence of the ineffectual non-axial thrust as a function of the nozzle exit divergence angle.

Exact Green's function method of solar force-free magnetic-field computations with constant alpha. I - Theory and basic test cases

NASA Technical Reports Server (NTRS)

Chiu, Y. T.; Hilton, H. H.

1977-01-01

Exact closed-form solutions to the solar force-free magnetic-field boundary-value problem are obtained for constant alpha in Cartesian geometry by a Green's function approach. The uniqueness of the physical problem is discussed. Application of the exact results to practical solar magnetic-field calculations is free of series truncation errors and is at least as economical as the approximate methods currently in use. Results of some test cases are presented.

Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach.

PubMed

Bannwarth, Christoph; Seibert, Jakob; Grimme, Stefan

2016-05-01

The electronic circular dichroism (ECD) spectrum of the recently synthesized [16]helicene and a derivative comprising two triisopropylsilyloxy protection groups was computed by means of the very efficient simplified time-dependent density functional theory (sTD-DFT) approach. Different from many previous ECD studies of helicenes, nonequilibrium structure effects were accounted for by computing ECD spectra on "snapshots" obtained from a molecular dynamics (MD) simulation including solvent molecules. The trajectories are based on a molecule specific classical potential as obtained from the recently developed quantum chemically derived force field (QMDFF) scheme. The reduced computational cost in the MD simulation due to the use of the QMDFF (compared to ab-initio MD) as well as the sTD-DFT approach make realistic spectral simulations feasible for these compounds that comprise more than 100 atoms. While the ECD spectra of [16]helicene and its derivative computed vertically on the respective gas phase, equilibrium geometries show noticeable differences, these are "washed" out when nonequilibrium structures are taken into account. The computed spectra with two recommended density functionals (ωB97X and BHLYP) and extended basis sets compare very well with the experimental one. In addition we provide an estimate for the missing absolute intensities of the latter. The approach presented here could also be used in future studies to capture nonequilibrium effects, but also to systematically average ECD spectra over different conformations in more flexible molecules. Chirality 28:365-369, 2016. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

An immersed boundary method for modeling a dirty geometry data

NASA Astrophysics Data System (ADS)

Onishi, Keiji; Tsubokura, Makoto

2017-11-01

We present a robust, fast, and low preparation cost immersed boundary method (IBM) for simulating an incompressible high Re flow around highly complex geometries. The method is achieved by the dispersion of the momentum by the axial linear projection and the approximate domain assumption satisfying the mass conservation around the wall including cells. This methodology has been verified against an analytical theory and wind tunnel experiment data. Next, we simulate the problem of flow around a rotating object and demonstrate the ability of this methodology to the moving geometry problem. This methodology provides the possibility as a method for obtaining a quick solution at a next large scale supercomputer. This research was supported by MEXT as ``Priority Issue on Post-K computer'' (Development of innovative design and production processes) and used computational resources of the K computer provided by the RIKEN Advanced Institute for Computational Science.

A streamline splitting pore-network approach for computationally inexpensive and accurate simulation of transport in porous media

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

Mehmani, Yashar; Oostrom, Martinus; Balhoff, Matthew

2014-03-20

Several approaches have been developed in the literature for solving flow and transport at the pore-scale. Some authors use a direct modeling approach where the fundamental flow and transport equations are solved on the actual pore-space geometry. Such direct modeling, while very accurate, comes at a great computational cost. Network models are computationally more efficient because the pore-space morphology is approximated. Typically, a mixed cell method (MCM) is employed for solving the flow and transport system which assumes pore-level perfect mixing. This assumption is invalid at moderate to high Peclet regimes. In this work, a novel Eulerian perspective on modelingmore » flow and transport at the pore-scale is developed. The new streamline splitting method (SSM) allows for circumventing the pore-level perfect mixing assumption, while maintaining the computational efficiency of pore-network models. SSM was verified with direct simulations and excellent matches were obtained against micromodel experiments across a wide range of pore-structure and fluid-flow parameters. The increase in the computational cost from MCM to SSM is shown to be minimal, while the accuracy of SSM is much higher than that of MCM and comparable to direct modeling approaches. Therefore, SSM can be regarded as an appropriate balance between incorporating detailed physics and controlling computational cost. The truly predictive capability of the model allows for the study of pore-level interactions of fluid flow and transport in different porous materials. In this paper, we apply SSM and MCM to study the effects of pore-level mixing on transverse dispersion in 3D disordered granular media.« less

Mathematical Approaches to Understanding and Imaging Atrial Fibrillation: Significance for Mechanisms and Management

PubMed Central

Trayanova, Natalia A

2014-01-01

Atrial fibrillation (AF) is the most common sustained arrhythmia in humans. The mechanisms that govern AF initiation and persistence are highly complex, of dynamic nature, and involve interactions across multiple temporal and spatial scales in the atria. This articles aims to review the mathematical modeling and computer simulation approaches to understanding AF mechanisms and aiding in its management. Various atrial modeling approaches are presented, with descriptions of the methodological basis and advancements in both lower-dimensional and realistic geometry models. A review of the most significant mechanistic insights made by atrial simulations is provided. The article showcases the contributions that atrial modeling and simulation have made not only to our understanding of the pathophysiology of atrial arrhythmias, but also to the development of AF management approaches. A summary of the future developments envisioned for the field of atrial simulation and modeling is also presented. The review contends that computational models of the atria assembled with data from clinical imaging modalities that incorporate electrophysiological and structural remodeling could become a first line of screening for new AF therapies and approaches, new diagnostic developments, and new methods for arrhythmia prevention. PMID:24763468

Progress of High Efficiency Centrifugal Compressor Simulations Using TURBO

NASA Technical Reports Server (NTRS)

Kulkarni, Sameer; Beach, Timothy A.

2017-01-01

Three-dimensional, time-accurate, and phase-lagged computational fluid dynamics (CFD) simulations of the High Efficiency Centrifugal Compressor (HECC) stage were generated using the TURBO solver. Changes to the TURBO Parallel Version 4 source code were made in order to properly model the no-slip boundary condition along the spinning hub region for centrifugal impellers. A startup procedure was developed to generate a converged flow field in TURBO. This procedure initialized computations on a coarsened mesh generated by the Turbomachinery Gridding System (TGS) and relied on a method of systematically increasing wheel speed and backpressure. Baseline design-speed TURBO results generally overpredicted total pressure ratio, adiabatic efficiency, and the choking flow rate of the HECC stage as compared with the design-intent CFD results of Code Leo. Including diffuser fillet geometry in the TURBO computation resulted in a 0.6 percent reduction in the choking flow rate and led to a better match with design-intent CFD. Diffuser fillets reduced annulus cross-sectional area but also reduced corner separation, and thus blockage, in the diffuser passage. It was found that the TURBO computations are somewhat insensitive to inlet total pressure changing from the TURBO default inlet pressure of 14.7 pounds per square inch (101.35 kilopascals) down to 11.0 pounds per square inch (75.83 kilopascals), the inlet pressure of the component test. Off-design tip clearance was modeled in TURBO in two computations: one in which the blade tip geometry was trimmed by 12 mils (0.3048 millimeters), and another in which the hub flow path was moved to reflect a 12-mil axial shift in the impeller hub, creating a step at the hub. The one-dimensional results of these two computations indicate non-negligible differences between the two modeling approaches.

Gaussian curvature analysis allows for automatic block placement in multi-block hexahedral meshing.

PubMed

Ramme, Austin J; Shivanna, Kiran H; Magnotta, Vincent A; Grosland, Nicole M

2011-10-01

Musculoskeletal finite element analysis (FEA) has been essential to research in orthopaedic biomechanics. The generation of a volumetric mesh is often the most challenging step in a FEA. Hexahedral meshing tools that are based on a multi-block approach rely on the manual placement of building blocks for their mesh generation scheme. We hypothesise that Gaussian curvature analysis could be used to automatically develop a building block structure for multi-block hexahedral mesh generation. The Automated Building Block Algorithm incorporates principles from differential geometry, combinatorics, statistical analysis and computer science to automatically generate a building block structure to represent a given surface without prior information. We have applied this algorithm to 29 bones of varying geometries and successfully generated a usable mesh in all cases. This work represents a significant advancement in automating the definition of building blocks.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.

PubMed

Boulanger, Eliot; Thiel, Walter

2012-11-13

Accurate quantum mechanical/molecular mechanical (QM/MM) treatments should account for MM polarization and properly include long-range electrostatic interactions. We report on a development that covers both these aspects. Our approach combines the classical Drude oscillator (DO) model for the electronic polarizability of the MM atoms with the generalized solvent boundary Potential (GSBP) and the solvated macromolecule boundary potential (SMBP). These boundary potentials (BP) are designed to capture the long-range effects of the outer region of a large system on its interior. They employ a finite difference approximation to the Poisson-Boltzmann equation for computing electrostatic interactions and take into account outer-region bulk solvent through a polarizable dielectric continuum (PDC). This approach thus leads to fully polarizable three-layer QM/MM-DO/BP methods. As the mutual responses of each of the subsystems have to be taken into account, we propose efficient schemes to converge the polarization of each layer simultaneously. For molecular dynamics (MD) simulations using GSBP, this is achieved by considering the MM polarizable model as a dynamical degree of freedom, and hence contributions from the boundary potential can be evaluated for a frozen state of polarization at every time step. For geometry optimizations using SMBP, we propose a dual self-consistent field approach for relaxing the Drude oscillators to their ideal positions and converging the QM wave function with the proper boundary potential. The chosen coupling schemes are evaluated with a test system consisting of a glycine molecule in a water ball. Both boundary potentials are capable of properly reproducing the gradients at the inner-region atoms and the Drude oscillators. We show that the effect of the Drude oscillators must be included in all terms of the boundary potentials to obtain accurate results and that the use of a high dielectric constant for the PDC does not lead to a polarization catastrophe of the DO models. Optimum values for some key parameters are discussed. We also address the efficiency of these approaches compared to standard QM/MM-DO calculations without BP. In the SMBP case, computation times can be reduced by around 40% for each step of a geometry optimization, with some variation depending on the chosen QM method. In the GSBP case, the computational advantages of using the boundary potential increase with system size and with the number of MD steps.

Numerical Models of Human Circulatory System under Altered Gravity: Brain Circulation

NASA Technical Reports Server (NTRS)

Kim, Chang Sung; Kiris, Cetin; Kwak, Dochan; David, Tim

2003-01-01

A computational fluid dynamics (CFD) approach is presented to model the blood flow through the human circulatory system under altered gravity conditions. Models required for CFD simulation relevant to major hemodynamic issues are introduced such as non-Newtonian flow models governed by red blood cells, a model for arterial wall motion due to fluid-wall interactions, a vascular bed model for outflow boundary conditions, and a model for auto-regulation mechanism. The three-dimensional unsteady incompressible Navier-Stokes equations coupled with these models are solved iteratively using the pseudocompressibility method and dual time stepping. Moving wall boundary conditions from the first-order fluid-wall interaction model are used to study the influence of arterial wall distensibility on flow patterns and wall shear stresses during the heart pulse. A vascular bed modeling utilizing the analogy with electric circuits is coupled with an auto-regulation algorithm for multiple outflow boundaries. For the treatment of complex geometry, a chimera overset grid technique is adopted to obtain connectivity between arterial branches. For code validation, computed results are compared with experimental data for steady and unsteady non-Newtonian flows. Good agreement is obtained for both cases. In sin-type Gravity Benchmark Problems, gravity source terms are added to the Navier-Stokes equations to study the effect of gravitational variation on the human circulatory system. This computational approach is then applied to localized blood flows through a realistic carotid bifurcation and two Circle of Willis models, one using an idealized geometry and the other model using an anatomical data set. A three- dimensional anatomical Circle of Willis configuration is reconstructed from human-specific magnetic resonance images using an image segmentation method. The blood flow through these Circle of Willis models is simulated to provide means for studying gravitational effects on the brain circulation under auto-regulation.

Hierarchical Material Properties in Finite Element Analysis: The Oilfield Infrastructure Problem.

NASA Astrophysics Data System (ADS)

Weiss, C. J.; Wilson, G. A.

2017-12-01

Geophysical simulation of low-frequency electromagnetic signals within built environments such as urban centers and industrial landscapes facilities is a challenging computational problem because strong conductors (e.g., pipes, fences, rail lines, rebar, etc.) are not only highly conductive and/or magnetic relative to the surrounding geology, but they are very small in one or more of their physical length coordinates. Realistic modeling of such structures as idealized conductors has long been the standard approach; however this strategy carries with it computational burdens such as cumbersome implementation of internal boundary conditions, and limited flexibility for accommodating realistic geometries. Another standard approach is "brute force" discretization (often coupled with an equivalent medium model) whereby 100's of millions of voxels are used to represent these strong conductors, but at the cost of extreme computation times (and mesh design) for a simulation result when possible. To minimize these burdens, a new finite element scheme (Weiss, Geophysics, 2017) has been developed in which the material properties reside on a hierarchy of geometric simplicies (i.e., edges, facets and volumes) within an unstructured tetrahedral mesh. This allows thin sheet—like structures, such as subsurface fractures, to be economically represented by a connected set of triangular facets, for example, that freely conform to arbitrary "real world" geometries. The same holds thin pipe/wire-like structures, such as casings or pipelines. The hierarchical finite element scheme has been applied to problems in electro- and magnetostatics for oilfield problems where the elevated, but finite, conductivity and permeability of the steel-cased oil wells must be properly accounted for, yielding results that are otherwise unobtainable, with run times as low as a few 10s of seconds. Extension of the hierarchical finite element concept to broadband electromagnetics is presently underway, as are its implications for geophysical inversion.

FUX-Sim: Implementation of a fast universal simulation/reconstruction framework for X-ray systems.

PubMed

Abella, Monica; Serrano, Estefania; Garcia-Blas, Javier; García, Ines; de Molina, Claudia; Carretero, Jesus; Desco, Manuel

2017-01-01

The availability of digital X-ray detectors, together with advances in reconstruction algorithms, creates an opportunity for bringing 3D capabilities to conventional radiology systems. The downside is that reconstruction algorithms for non-standard acquisition protocols are generally based on iterative approaches that involve a high computational burden. The development of new flexible X-ray systems could benefit from computer simulations, which may enable performance to be checked before expensive real systems are implemented. The development of simulation/reconstruction algorithms in this context poses three main difficulties. First, the algorithms deal with large data volumes and are computationally expensive, thus leading to the need for hardware and software optimizations. Second, these optimizations are limited by the high flexibility required to explore new scanning geometries, including fully configurable positioning of source and detector elements. And third, the evolution of the various hardware setups increases the effort required for maintaining and adapting the implementations to current and future programming models. Previous works lack support for completely flexible geometries and/or compatibility with multiple programming models and platforms. In this paper, we present FUX-Sim, a novel X-ray simulation/reconstruction framework that was designed to be flexible and fast. Optimized implementation for different families of GPUs (CUDA and OpenCL) and multi-core CPUs was achieved thanks to a modularized approach based on a layered architecture and parallel implementation of the algorithms for both architectures. A detailed performance evaluation demonstrates that for different system configurations and hardware platforms, FUX-Sim maximizes performance with the CUDA programming model (5 times faster than other state-of-the-art implementations). Furthermore, the CPU and OpenCL programming models allow FUX-Sim to be executed over a wide range of hardware platforms.

Euclidean, Spherical, and Hyperbolic Shadows

ERIC Educational Resources Information Center

Hoban, Ryan

2013-01-01

Many classical problems in elementary calculus use Euclidean geometry. This article takes such a problem and solves it in hyperbolic and in spherical geometry instead. The solution requires only the ability to compute distances and intersections of points in these geometries. The dramatically different results we obtain illustrate the effect…

Design geometry and design/off-design performance computer codes for compressors and turbines

NASA Technical Reports Server (NTRS)

Glassman, Arthur J.

1995-01-01

This report summarizes some NASA Lewis (i.e., government owned) computer codes capable of being used for airbreathing propulsion system studies to determine the design geometry and to predict the design/off-design performance of compressors and turbines. These are not CFD codes; velocity-diagram energy and continuity computations are performed fore and aft of the blade rows using meanline, spanline, or streamline analyses. Losses are provided by empirical methods. Both axial-flow and radial-flow configurations are included.

Practical quality control tools for curves and surfaces

NASA Technical Reports Server (NTRS)

Small, Scott G.

1992-01-01

Curves (geometry) and surfaces created by Computer Aided Geometric Design systems in the engineering environment must satisfy two basic quality criteria: the geometric shape must have the desired engineering properties; and the objects must be parameterized in a way which does not cause computational difficulty for geometric processing and engineering analysis. Interactive techniques are described which are in use at Boeing to evaluate the quality of aircraft geometry prior to Computational Fluid Dynamic analysis, including newly developed methods for examining surface parameterization and its effects.

Technical Note: Impact of the geometry dependence of the ion chamber detector response function on a convolution-based method to address the volume averaging effect

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

Barraclough, Brendan; Lebron, Sharon; Li, Jonathan G.

2016-05-15

Purpose: To investigate the geometry dependence of the detector response function (DRF) of three commonly used scanning ionization chambers and its impact on a convolution-based method to address the volume averaging effect (VAE). Methods: A convolution-based approach has been proposed recently to address the ionization chamber VAE. It simulates the VAE in the treatment planning system (TPS) by iteratively convolving the calculated beam profiles with the DRF while optimizing the beam model. Since the convolved and the measured profiles are subject to the same VAE, the calculated profiles match the implicit “real” ones when the optimization converges. Three DRFs (Gaussian,more » Lorentzian, and parabolic function) were used for three ionization chambers (CC04, CC13, and SNC125c) in this study. Geometry dependent/independent DRFs were obtained by minimizing the difference between the ionization chamber-measured profiles and the diode-measured profiles convolved with the DRFs. These DRFs were used to obtain eighteen beam models for a commercial TPS. Accuracy of the beam models were evaluated by assessing the 20%–80% penumbra width difference (PWD) between the computed and diode-measured beam profiles. Results: The convolution-based approach was found to be effective for all three ionization chambers with significant improvement for all beam models. Up to 17% geometry dependence of the three DRFs was observed for the studied ionization chambers. With geometry dependent DRFs, the PWD was within 0.80 mm for the parabolic function and CC04 combination and within 0.50 mm for other combinations; with geometry independent DRFs, the PWD was within 1.00 mm for all cases. When using the Gaussian function as the DRF, accounting for geometry dependence led to marginal improvement (PWD < 0.20 mm) for CC04; the improvement ranged from 0.38 to 0.65 mm for CC13; for SNC125c, the improvement was slightly above 0.50 mm. Conclusions: Although all three DRFs were found adequate to represent the response of the studied ionization chambers, the Gaussian function was favored due to its superior overall performance. The geometry dependence of the DRFs can be significant for clinical applications involving small fields such as stereotactic radiotherapy.« less

Technical Note: Impact of the geometry dependence of the ion chamber detector response function on a convolution-based method to address the volume averaging effect.

PubMed

Barraclough, Brendan; Li, Jonathan G; Lebron, Sharon; Fan, Qiyong; Liu, Chihray; Yan, Guanghua

2016-05-01

To investigate the geometry dependence of the detector response function (DRF) of three commonly used scanning ionization chambers and its impact on a convolution-based method to address the volume averaging effect (VAE). A convolution-based approach has been proposed recently to address the ionization chamber VAE. It simulates the VAE in the treatment planning system (TPS) by iteratively convolving the calculated beam profiles with the DRF while optimizing the beam model. Since the convolved and the measured profiles are subject to the same VAE, the calculated profiles match the implicit "real" ones when the optimization converges. Three DRFs (Gaussian, Lorentzian, and parabolic function) were used for three ionization chambers (CC04, CC13, and SNC125c) in this study. Geometry dependent/independent DRFs were obtained by minimizing the difference between the ionization chamber-measured profiles and the diode-measured profiles convolved with the DRFs. These DRFs were used to obtain eighteen beam models for a commercial TPS. Accuracy of the beam models were evaluated by assessing the 20%-80% penumbra width difference (PWD) between the computed and diode-measured beam profiles. The convolution-based approach was found to be effective for all three ionization chambers with significant improvement for all beam models. Up to 17% geometry dependence of the three DRFs was observed for the studied ionization chambers. With geometry dependent DRFs, the PWD was within 0.80 mm for the parabolic function and CC04 combination and within 0.50 mm for other combinations; with geometry independent DRFs, the PWD was within 1.00 mm for all cases. When using the Gaussian function as the DRF, accounting for geometry dependence led to marginal improvement (PWD < 0.20 mm) for CC04; the improvement ranged from 0.38 to 0.65 mm for CC13; for SNC125c, the improvement was slightly above 0.50 mm. Although all three DRFs were found adequate to represent the response of the studied ionization chambers, the Gaussian function was favored due to its superior overall performance. The geometry dependence of the DRFs can be significant for clinical applications involving small fields such as stereotactic radiotherapy.

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

PubMed Central

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

2016-01-01

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

An evaluation of four single element airfoil analytic methods

NASA Technical Reports Server (NTRS)

Freuler, R. J.; Gregorek, G. M.

1979-01-01

A comparison of four computer codes for the analysis of two-dimensional single element airfoil sections is presented for three classes of section geometries. Two of the computer codes utilize vortex singularities methods to obtain the potential flow solution. The other two codes solve the full inviscid potential flow equation using finite differencing techniques, allowing results to be obtained for transonic flow about an airfoil including weak shocks. Each program incorporates boundary layer routines for computing the boundary layer displacement thickness and boundary layer effects on aerodynamic coefficients. Computational results are given for a symmetrical section represented by an NACA 0012 profile, a conventional section illustrated by an NACA 65A413 profile, and a supercritical type section for general aviation applications typified by a NASA LS(1)-0413 section. The four codes are compared and contrasted in the areas of method of approach, range of applicability, agreement among each other and with experiment, individual advantages and disadvantages, computer run times and memory requirements, and operational idiosyncrasies.

Computation of incompressible viscous flows through artificial heart devices with moving boundaries

NASA Technical Reports Server (NTRS)

Kiris, Cetin; Rogers, Stuart; Kwak, Dochan; Chang, I.-DEE

1991-01-01

The extension of computational fluid dynamics techniques to artificial heart flow simulations is illustrated. Unsteady incompressible Navier-Stokes equations written in 3-D generalized curvilinear coordinates are solved iteratively at each physical time step until the incompressibility condition is satisfied. The solution method is based on the pseudo compressibility approach and uses an implicit upwind differencing scheme together with the Gauss-Seidel line relaxation method. The efficiency and robustness of the time accurate formulation of the algorithm are tested by computing the flow through model geometries. A channel flow with a moving indentation is computed and validated with experimental measurements and other numerical solutions. In order to handle the geometric complexity and the moving boundary problems, a zonal method and an overlapping grid embedding scheme are used, respectively. Steady state solutions for the flow through a tilting disk heart valve was compared against experimental measurements. Good agreement was obtained. The flow computation during the valve opening and closing is carried out to illustrate the moving boundary capability.

Uncertainty Quantification in Multi-Scale Coronary Simulations Using Multi-resolution Expansion

NASA Astrophysics Data System (ADS)

Tran, Justin; Schiavazzi, Daniele; Ramachandra, Abhay; Kahn, Andrew; Marsden, Alison

2016-11-01

Computational simulations of coronary flow can provide non-invasive information on hemodynamics that can aid in surgical planning and research on disease propagation. In this study, patient-specific geometries of the aorta and coronary arteries are constructed from CT imaging data and finite element flow simulations are carried out using the open source software SimVascular. Lumped parameter networks (LPN), consisting of circuit representations of vascular hemodynamics and coronary physiology, are used as coupled boundary conditions for the solver. The outputs of these simulations depend on a set of clinically-derived input parameters that define the geometry and boundary conditions, however their values are subjected to uncertainty. We quantify the effects of uncertainty from two sources: uncertainty in the material properties of the vessel wall and uncertainty in the lumped parameter models whose values are estimated by assimilating patient-specific clinical and literature data. We use a generalized multi-resolution chaos approach to propagate the uncertainty. The advantages of this approach lies in its ability to support inputs sampled from arbitrary distributions and its built-in adaptivity that efficiently approximates stochastic responses characterized by steep gradients.

Geometric construction of quantum hall clustering Hamiltonians

DOE PAGES

Lee, Ching Hua; Papić, Zlatko; Thomale, Ronny

2015-10-08

In this study, many fractional quantum Hall wave functions are known to be unique highest-density zero modes of certain “pseudopotential” Hamiltonians. While a systematic method to construct such parent Hamiltonians has been available for the infinite plane and sphere geometries, the generalization to manifolds where relative angular momentum is not an exact quantum number, i.e., the cylinder or torus, remains an open problem. This is particularly true for non-Abelian states, such as the Read-Rezayi series (in particular, the Moore-Read and Read-Rezayi Z 3 states) and more exotic nonunitary (Haldane-Rezayi and Gaffnian) or irrational (Haffnian) states, whose parent Hamiltonians involve complicatedmore » many-body interactions. Here, we develop a universal geometric approach for constructing pseudopotential Hamiltonians that is applicable to all geometries. Our method straightforwardly generalizes to the multicomponent SU(n) cases with a combination of spin or pseudospin (layer, subband, or valley) degrees of freedom. We demonstrate the utility of our approach through several examples, some of which involve non-Abelian multicomponent states whose parent Hamiltonians were previously unknown, and we verify the results by numerically computing their entanglement properties.« less

Pharmacophore screening of the protein data bank for specific binding site chemistry.

PubMed

Campagna-Slater, Valérie; Arrowsmith, Andrew G; Zhao, Yong; Schapira, Matthieu

2010-03-22

A simple computational approach was developed to screen the Protein Data Bank (PDB) for putative pockets possessing a specific binding site chemistry and geometry. The method employs two commonly used 3D screening technologies, namely identification of cavities in protein structures and pharmacophore screening of chemical libraries. For each protein structure, a pocket finding algorithm is used to extract potential binding sites containing the correct types of residues, which are then stored in a large SDF-formatted virtual library; pharmacophore filters describing the desired binding site chemistry and geometry are then applied to screen this virtual library and identify pockets matching the specified structural chemistry. As an example, this approach was used to screen all human protein structures in the PDB and identify sites having chemistry similar to that of known methyl-lysine binding domains that recognize chromatin methylation marks. The selected genes include known readers of the histone code as well as novel binding pockets that may be involved in epigenetic signaling. Putative allosteric sites were identified on the structures of TP53BP1, L3MBTL3, CHEK1, KDM4A, and CREBBP.

Discrete differential geometry: The nonplanar quadrilateral mesh

NASA Astrophysics Data System (ADS)

Twining, Carole J.; Marsland, Stephen

2012-06-01

We consider the problem of constructing a discrete differential geometry defined on nonplanar quadrilateral meshes. Physical models on discrete nonflat spaces are of inherent interest, as well as being used in applications such as computation for electromagnetism, fluid mechanics, and image analysis. However, the majority of analysis has focused on triangulated meshes. We consider two approaches: discretizing the tensor calculus, and a discrete mesh version of differential forms. While these two approaches are equivalent in the continuum, we show that this is not true in the discrete case. Nevertheless, we show that it is possible to construct mesh versions of the Levi-Civita connection (and hence the tensorial covariant derivative and the associated covariant exterior derivative), the torsion, and the curvature. We show how discrete analogs of the usual vector integral theorems are constructed in such a way that the appropriate conservation laws hold exactly on the mesh, rather than only as approximations to the continuum limit. We demonstrate the success of our method by constructing a mesh version of classical electromagnetism and discuss how our formalism could be used to deal with other physical models, such as fluids.

Model-assisted development of a laminography inspection system

NASA Astrophysics Data System (ADS)

Grandin, R.; Gray, J.

2012-05-01

Traditional computed tomography (CT) is an effective method of determining the internal structure of an object through non-destructive means; however, inspection of certain objects, such as those with planar geometrics or with limited access, requires an alternate approach. An alternative is laminography and has been the focus of a number of researchers in the past decade for both medical and industrial inspections. Many research efforts rely on geometrically-simple analytical models, such as the Shepp-Logan phantom, for the development of their algorithms. Recent work at the Center for Non-Destructive Evaluation makes extensive use of a forward model, XRSIM, to study artifacts arising from the reconstruction method, the effects of complex geometries and known issues such as high density features on the laminography reconstruction process. The use of a model provides full knowledge of all aspects of the geometry and provides a means to quantitatively evaluate the impact of methods designed to reduce artifacts generated by the reconstruction methods or that are result of the part geometry. We will illustrate the use of forward simulations to quantitatively assess reconstruction algorithm development and artifact reduction.

Static Aeroelastic Analysis with an Inviscid Cartesian Method

NASA Technical Reports Server (NTRS)

Rodriguez, David L.; Aftosmis, Michael J.; Nemec, Marian; Smith, Stephen C.

2014-01-01

An embedded-boundary, Cartesian-mesh flow solver is coupled with a three degree-of-freedom structural model to perform static, aeroelastic analysis of complex aircraft geometries. The approach solves a nonlinear, aerostructural system of equations using a loosely-coupled strategy. An open-source, 3-D discrete-geometry engine is utilized to deform a triangulated surface geometry according to the shape predicted by the structural model under the computed aerodynamic loads. The deformation scheme is capable of modeling large deflections and is applicable to the design of modern, very-flexible transport wings. The coupling interface is modular so that aerodynamic or structural analysis methods can be easily swapped or enhanced. After verifying the structural model with comparisons to Euler beam theory, two applications of the analysis method are presented as validation. The first is a relatively stiff, transport wing model which was a subject of a recent workshop on aeroelasticity. The second is a very flexible model recently tested in a low speed wind tunnel. Both cases show that the aeroelastic analysis method produces results in excellent agreement with experimental data.

Entanglement classification with algebraic geometry

NASA Astrophysics Data System (ADS)

Sanz, M.; Braak, D.; Solano, E.; Egusquiza, I. L.

2017-05-01

We approach multipartite entanglement classification in the symmetric subspace in terms of algebraic geometry, its natural language. We show that the class of symmetric separable states has the structure of a Veronese variety and that its k-secant varieties are SLOCC invariants. Thus SLOCC classes gather naturally into families. This classification presents useful properties such as a linear growth of the number of families with the number of particles, and nesting, i.e. upward consistency of the classification. We attach physical meaning to this classification through the required interaction length of parent Hamiltonians. We show that the states W N and GHZ N are in the same secant family and that, effectively, the former can be obtained in a limit from the latter. This limit is understood in terms of tangents, leading to a refinement of the previous families. We compute explicitly the classification of symmetric states with N≤slant4 qubits in terms of both secant families and its refinement using tangents. This paves the way to further use of projective varieties in algebraic geometry to solve open problems in entanglement theory.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE PAGES

Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; ...

2015-09-28

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

Evaluation of a cone beam computed tomography geometry for image guided small animal irradiation.

PubMed

Yang, Yidong; Armour, Michael; Wang, Ken Kang-Hsin; Gandhi, Nishant; Iordachita, Iulian; Siewerdsen, Jeffrey; Wong, John

2015-07-07

The conventional imaging geometry for small animal cone beam computed tomography (CBCT) is that a detector panel rotates around the head-to-tail axis of an imaged animal ('tubular' geometry). Another unusual but possible imaging geometry is that the detector panel rotates around the anterior-to-posterior axis of the animal ('pancake' geometry). The small animal radiation research platform developed at Johns Hopkins University employs the pancake geometry where a prone-positioned animal is rotated horizontally between an x-ray source and detector panel. This study is to assess the CBCT image quality in the pancake geometry and investigate potential methods for improvement. We compared CBCT images acquired in the pancake geometry with those acquired in the tubular geometry when the phantom/animal was placed upright simulating the conventional CBCT geometry. Results showed signal-to-noise and contrast-to-noise ratios in the pancake geometry were reduced in comparison to the tubular geometry at the same dose level. But the overall spatial resolution within the transverse plane of the imaged cylinder/animal was better in the pancake geometry. A modest exposure increase to two folds in the pancake geometry can improve image quality to a level close to the tubular geometry. Image quality can also be improved by inclining the animal, which reduces streak artifacts caused by bony structures. The major factor resulting in the inferior image quality in the pancake geometry is the elevated beam attenuation along the long axis of the phantom/animal and consequently increased scatter-to-primary ratio in that orientation. Not withstanding, the image quality in the pancake-geometry CBCT is adequate to support image guided animal positioning, while providing unique advantages of non-coplanar and multiple mice irradiation. This study also provides useful knowledge about the image quality in the two very different imaging geometries, i.e. pancake and tubular geometry, respectively.

Evaluation of a Cone Beam Computed Tomography Geometry for Image Guided Small Animal Irradiation

PubMed Central

Yang, Yidong; Armour, Michael; Wang, Ken Kang-Hsin; Gandhi, Nishant; Iordachita, Iulian; Siewerdsen, Jeffrey; Wong, John

2015-01-01

The conventional imaging geometry for small animal cone beam computed tomography (CBCT) is that a detector panel rotates around the head-to-tail axis of an imaged animal (“tubular” geometry). Another unusual but possible imaging geometry is that the detector panel rotates around the anterior-to-posterior axis of the animal (“pancake” geometry). The small animal radiation research platform (SARRP) developed at Johns Hopkins University employs the pancake geometry where a prone-positioned animal is rotated horizontally between an x-ray source and detector panel. This study is to assess the CBCT image quality in the pancake geometry and investigate potential methods for improvement. We compared CBCT images acquired in the pancake geometry with those acquired in the tubular geometry when the phantom/animal was placed upright simulating the conventional CBCT geometry. Results showed signal-to-noise and contrast-to-noise ratios in the pancake geometry were reduced in comparison to the tubular geometry at the same dose level. But the overall spatial resolution within the transverse plane of the imaged cylinder/animal was better in the pancake geometry. A modest exposure increase to two folds in the pancake geometry can improve image quality to a level close to the tubular geometry. Image quality can also be improved by inclining the animal, which reduces streak artifacts caused by bony structures. The major factor resulting in the inferior image quality in the pancake geometry is the elevated beam attenuation along the long axis of the phantom/animal and consequently increased scatter-to-primary ratio in that orientation. Notwithstanding, the image quality in the pancake-geometry CBCT is adequate to support image guided animal positioning, while providing unique advantages of non-coplanar and multiple mice irradiation. This study also provides useful knowledge about the image quality in the two very different imaging geometries, i.e., pancake and tubular geometry, respectively. PMID:26083659

Main rotor free wake geometry effects on blade air loads and response for helicopters in steady maneuvers. Volume 2: Program listings

NASA Technical Reports Server (NTRS)

Sadler, S. G.

1972-01-01

A mathematical model and computer program was implemented to study the main rotor free wake geometry effects on helicopter rotor blade air loads and response in steady maneuvers. Volume 1 (NASA CR-2110) contains the theoretical formulation and analysis of results. Volume 2 contains the computer program listing.

Geometry of Quantum Computation with Qudits

PubMed Central

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

2014-01-01

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

New Computational Approach to Electron Transport in Irregular Graphene Nanostructures

NASA Astrophysics Data System (ADS)

Mason, Douglas; Heller, Eric; Prendergast, David; Neaton, Jeffrey

2009-03-01

For novel graphene devices of nanoscale-to-macroscopic scale, many aspects of their transport properties are not easily understood due to difficulties in fabricating devices with regular edges. Here we develop a framework to efficiently calculate and potentially screen electronic transport properties of arbitrary nanoscale graphene device structures. A generalization of the established recursive Green's function method is presented, providing access to arbitrary device and lead geometries with substantial computer-time savings. Using single-orbital nearest-neighbor tight-binding models and the Green's function-Landauer scattering formalism, we will explore the transmission function of irregular two-dimensional graphene-based nanostructures with arbitrary lead orientation. Prepared by LBNL under contract DE-AC02-05CH11231 and supported by the U.S. Dept. of Energy Computer Science Graduate Fellowship under grant DE-FG02-97ER25308.

Efficient integration method for fictitious domain approaches

NASA Astrophysics Data System (ADS)

Duczek, Sascha; Gabbert, Ulrich

2015-10-01

In the current article, we present an efficient and accurate numerical method for the integration of the system matrices in fictitious domain approaches such as the finite cell method (FCM). In the framework of the FCM, the physical domain is embedded in a geometrically larger domain of simple shape which is discretized using a regular Cartesian grid of cells. Therefore, a spacetree-based adaptive quadrature technique is normally deployed to resolve the geometry of the structure. Depending on the complexity of the structure under investigation this method accounts for most of the computational effort. To reduce the computational costs for computing the system matrices an efficient quadrature scheme based on the divergence theorem (Gauß-Ostrogradsky theorem) is proposed. Using this theorem the dimension of the integral is reduced by one, i.e. instead of solving the integral for the whole domain only its contour needs to be considered. In the current paper, we present the general principles of the integration method and its implementation. The results to several two-dimensional benchmark problems highlight its properties. The efficiency of the proposed method is compared to conventional spacetree-based integration techniques.

A New Approach for Constructing Highly Stable High Order CESE Schemes

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung

2010-01-01

A new approach is devised to construct high order CESE schemes which would avoid the common shortcomings of traditional high order schemes including: (a) susceptibility to computational instabilities; (b) computational inefficiency due to their local implicit nature (i.e., at each mesh points, need to solve a system of linear/nonlinear equations involving all the mesh variables associated with this mesh point); (c) use of large and elaborate stencils which complicates boundary treatments and also makes efficient parallel computing much harder; (d) difficulties in applications involving complex geometries; and (e) use of problem-specific techniques which are needed to overcome stability problems but often cause undesirable side effects. In fact it will be shown that, with the aid of a conceptual leap, one can build from a given 2nd-order CESE scheme its 4th-, 6th-, 8th-,... order versions which have the same stencil and same stability conditions of the 2nd-order scheme, and also retain all other advantages of the latter scheme. A sketch of multidimensional extensions will also be provided.

Numerical solution of the Navier-Stokes equations by discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Krasnov, M. M.; Kuchugov, P. A.; E Ladonkina, M.; E Lutsky, A.; Tishkin, V. F.

2017-02-01

Detailed unstructured grids and numerical methods of high accuracy are frequently used in the numerical simulation of gasdynamic flows in areas with complex geometry. Galerkin method with discontinuous basis functions or Discontinuous Galerkin Method (DGM) works well in dealing with such problems. This approach offers a number of advantages inherent to both finite-element and finite-difference approximations. Moreover, the present paper shows that DGM schemes can be viewed as Godunov method extension to piecewise-polynomial functions. As is known, DGM involves significant computational complexity, and this brings up the question of ensuring the most effective use of all the computational capacity available. In order to speed up the calculations, operator programming method has been applied while creating the computational module. This approach makes possible compact encoding of mathematical formulas and facilitates the porting of programs to parallel architectures, such as NVidia CUDA and Intel Xeon Phi. With the software package, based on DGM, numerical simulations of supersonic flow past solid bodies has been carried out. The numerical results are in good agreement with the experimental ones.

Three-dimensional inverse modelling of damped elastic wave propagation in the Fourier domain

NASA Astrophysics Data System (ADS)

Petrov, Petr V.; Newman, Gregory A.

2014-09-01

3-D full waveform inversion (FWI) of seismic wavefields is routinely implemented with explicit time-stepping simulators. A clear advantage of explicit time stepping is the avoidance of solving large-scale implicit linear systems that arise with frequency domain formulations. However, FWI using explicit time stepping may require a very fine time step and (as a consequence) significant computational resources and run times. If the computational challenges of wavefield simulation can be effectively handled, an FWI scheme implemented within the frequency domain utilizing only a few frequencies, offers a cost effective alternative to FWI in the time domain. We have therefore implemented a 3-D FWI scheme for elastic wave propagation in the Fourier domain. To overcome the computational bottleneck in wavefield simulation, we have exploited an efficient Krylov iterative solver for the elastic wave equations approximated with second and fourth order finite differences. The solver does not exploit multilevel preconditioning for wavefield simulation, but is coupled efficiently to the inversion iteration workflow to reduce computational cost. The workflow is best described as a series of sequential inversion experiments, where in the case of seismic reflection acquisition geometries, the data has been laddered such that we first image highly damped data, followed by data where damping is systemically reduced. The key to our modelling approach is its ability to take advantage of solver efficiency when the elastic wavefields are damped. As the inversion experiment progresses, damping is significantly reduced, effectively simulating non-damped wavefields in the Fourier domain. While the cost of the forward simulation increases as damping is reduced, this is counterbalanced by the cost of the outer inversion iteration, which is reduced because of a better starting model obtained from the larger damped wavefield used in the previous inversion experiment. For cross-well data, it is also possible to launch a successful inversion experiment without laddering the damping constants. With this type of acquisition geometry, the solver is still quite effective using a small fixed damping constant. To avoid cycle skipping, we also employ a multiscale imaging approach, in which frequency content of the data is also laddered (with the data now including both reflection and cross-well data acquisition geometries). Thus the inversion process is launched using low frequency data to first recover the long spatial wavelength of the image. With this image as a new starting model, adding higher frequency data refines and enhances the resolution of the image. FWI using laddered frequencies with an efficient damping schemed enables reconstructing elastic attributes of the subsurface at a resolution that approaches half the smallest wavelength utilized to image the subsurface. We show the possibility of effectively carrying out such reconstructions using two to six frequencies, depending upon the application. Using the proposed FWI scheme, massively parallel computing resources are essential for reasonable execution times.

hybrid\\scriptsize{{MANTIS}}: a CPU-GPU Monte Carlo method for modeling indirect x-ray detectors with columnar scintillators

NASA Astrophysics Data System (ADS)

Sharma, Diksha; Badal, Andreu; Badano, Aldo

2012-04-01

The computational modeling of medical imaging systems often requires obtaining a large number of simulated images with low statistical uncertainty which translates into prohibitive computing times. We describe a novel hybrid approach for Monte Carlo simulations that maximizes utilization of CPUs and GPUs in modern workstations. We apply the method to the modeling of indirect x-ray detectors using a new and improved version of the code \\scriptsize{{MANTIS}}, an open source software tool used for the Monte Carlo simulations of indirect x-ray imagers. We first describe a GPU implementation of the physics and geometry models in fast\\scriptsize{{DETECT}}2 (the optical transport model) and a serial CPU version of the same code. We discuss its new features like on-the-fly column geometry and columnar crosstalk in relation to the \\scriptsize{{MANTIS}} code, and point out areas where our model provides more flexibility for the modeling of realistic columnar structures in large area detectors. Second, we modify \\scriptsize{{PENELOPE}} (the open source software package that handles the x-ray and electron transport in \\scriptsize{{MANTIS}}) to allow direct output of location and energy deposited during x-ray and electron interactions occurring within the scintillator. This information is then handled by optical transport routines in fast\\scriptsize{{DETECT}}2. A load balancer dynamically allocates optical transport showers to the GPU and CPU computing cores. Our hybrid\\scriptsize{{MANTIS}} approach achieves a significant speed-up factor of 627 when compared to \\scriptsize{{MANTIS}} and of 35 when compared to the same code running only in a CPU instead of a GPU. Using hybrid\\scriptsize{{MANTIS}}, we successfully hide hours of optical transport time by running it in parallel with the x-ray and electron transport, thus shifting the computational bottleneck from optical to x-ray transport. The new code requires much less memory than \\scriptsize{{MANTIS}} and, as a result, allows us to efficiently simulate large area detectors.

Algorithms for the Computation of Debris Risk

NASA Technical Reports Server (NTRS)

Matney, Mark J.

2017-01-01

Determining the risks from space debris involve a number of statistical calculations. These calculations inevitably involve assumptions about geometry - including the physical geometry of orbits and the geometry of satellites. A number of tools have been developed in NASA’s Orbital Debris Program Office to handle these calculations; many of which have never been published before. These include algorithms that are used in NASA’s Orbital Debris Engineering Model ORDEM 3.0, as well as other tools useful for computing orbital collision rates and ground casualty risks. This paper presents an introduction to these algorithms and the assumptions upon which they are based.

Algorithms for the Computation of Debris Risks

NASA Technical Reports Server (NTRS)

Matney, Mark

2017-01-01

Determining the risks from space debris involve a number of statistical calculations. These calculations inevitably involve assumptions about geometry - including the physical geometry of orbits and the geometry of non-spherical satellites. A number of tools have been developed in NASA's Orbital Debris Program Office to handle these calculations; many of which have never been published before. These include algorithms that are used in NASA's Orbital Debris Engineering Model ORDEM 3.0, as well as other tools useful for computing orbital collision rates and ground casualty risks. This paper will present an introduction to these algorithms and the assumptions upon which they are based.

Divertor target shape optimization in realistic edge plasma geometry

NASA Astrophysics Data System (ADS)

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

2014-07-01

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

Improved Simulation of Electrodiffusion in the Node of Ranvier by Mesh Adaptation.

PubMed

Dione, Ibrahima; Deteix, Jean; Briffard, Thomas; Chamberland, Eric; Doyon, Nicolas

2016-01-01

In neural structures with complex geometries, numerical resolution of the Poisson-Nernst-Planck (PNP) equations is necessary to accurately model electrodiffusion. This formalism allows one to describe ionic concentrations and the electric field (even away from the membrane) with arbitrary spatial and temporal resolution which is impossible to achieve with models relying on cable theory. However, solving the PNP equations on complex geometries involves handling intricate numerical difficulties related either to the spatial discretization, temporal discretization or the resolution of the linearized systems, often requiring large computational resources which have limited the use of this approach. In the present paper, we investigate the best ways to use the finite elements method (FEM) to solve the PNP equations on domains with discontinuous properties (such as occur at the membrane-cytoplasm interface). 1) Using a simple 2D geometry to allow comparison with analytical solution, we show that mesh adaptation is a very (if not the most) efficient way to obtain accurate solutions while limiting the computational efforts, 2) We use mesh adaptation in a 3D model of a node of Ranvier to reveal details of the solution which are nearly impossible to resolve with other modelling techniques. For instance, we exhibit a non linear distribution of the electric potential within the membrane due to the non uniform width of the myelin and investigate its impact on the spatial profile of the electric field in the Debye layer.

Methodology for Image-Based Reconstruction of Ventricular Geometry for Patient-Specific Modeling of Cardiac Electrophysiology

PubMed Central

Prakosa, A.; Malamas, P.; Zhang, S.; Pashakhanloo, F.; Arevalo, H.; Herzka, D. A.; Lardo, A.; Halperin, H.; McVeigh, E.; Trayanova, N.; Vadakkumpadan, F.

2014-01-01

Patient-specific modeling of ventricular electrophysiology requires an interpolated reconstruction of the 3-dimensional (3D) geometry of the patient ventricles from the low-resolution (Lo-res) clinical images. The goal of this study was to implement a processing pipeline for obtaining the interpolated reconstruction, and thoroughly evaluate the efficacy of this pipeline in comparison with alternative methods. The pipeline implemented here involves contouring the epi- and endocardial boundaries in Lo-res images, interpolating the contours using the variational implicit functions method, and merging the interpolation results to obtain the ventricular reconstruction. Five alternative interpolation methods, namely linear, cubic spline, spherical harmonics, cylindrical harmonics, and shape-based interpolation were implemented for comparison. In the thorough evaluation of the processing pipeline, Hi-res magnetic resonance (MR), computed tomography (CT), and diffusion tensor (DT) MR images from numerous hearts were used. Reconstructions obtained from the Hi-res images were compared with the reconstructions computed by each of the interpolation methods from a sparse sample of the Hi-res contours, which mimicked Lo-res clinical images. Qualitative and quantitative comparison of these ventricular geometry reconstructions showed that the variational implicit functions approach performed better than others. Additionally, the outcomes of electrophysiological simulations (sinus rhythm activation maps and pseudo-ECGs) conducted using models based on the various reconstructions were compared. These electrophysiological simulations demonstrated that our implementation of the variational implicit functions-based method had the best accuracy. PMID:25148771

Managing search complexity in linguistic geometry.

PubMed

Stilman, B

1997-01-01

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

General rigid motion correction for computed tomography imaging based on locally linear embedding

NASA Astrophysics Data System (ADS)

Chen, Mianyi; He, Peng; Feng, Peng; Liu, Baodong; Yang, Qingsong; Wei, Biao; Wang, Ge

2018-02-01

The patient motion can damage the quality of computed tomography images, which are typically acquired in cone-beam geometry. The rigid patient motion is characterized by six geometric parameters and are more challenging to correct than in fan-beam geometry. We extend our previous rigid patient motion correction method based on the principle of locally linear embedding (LLE) from fan-beam to cone-beam geometry and accelerate the computational procedure with the graphics processing unit (GPU)-based all scale tomographic reconstruction Antwerp toolbox. The major merit of our method is that we need neither fiducial markers nor motion-tracking devices. The numerical and experimental studies show that the LLE-based patient motion correction is capable of calibrating the six parameters of the patient motion simultaneously, reducing patient motion artifacts significantly.

Ab initio and density functional computations of the vibrational spectrum, molecular geometry and some molecular properties of the antidepressant drug sertraline (Zoloft) hydrochloride

NASA Astrophysics Data System (ADS)

Sagdinc, Seda; Kandemirli, Fatma; Bayari, Sevgi Haman

2007-02-01

Sertraline hydrochloride is a highly potent and selective inhibitor of serotonin (5HT). It is a basic compound of pharmaceutical application for antidepressant treatment (brand name: Zoloft). Ab initio and density functional computations of the vibrational (IR) spectrum, the molecular geometry, the atomic charges and polarizabilities were carried out. The infrared spectrum of sertraline is recorded in the solid state. The observed IR wave numbers were analysed in light of the computed vibrational spectrum. On the basis of the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes are examined. The X-ray geometry and experimental frequencies are compared with the results of our theoretical calculations.

Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory.

PubMed

Ng, Yee-Hong; Bettens, Ryan P A

2016-03-03

Using the method of modified Shepard's interpolation to construct potential energy surfaces of the H2O, O3, and HCOOH molecules, we compute vibrationally averaged isotropic nuclear shielding constants ⟨σ⟩ of the three molecules via quantum diffusion Monte Carlo (QDMC). The QDMC results are compared to that of second-order perturbation theory (PT), to see if second-order PT is adequate for obtaining accurate values of nuclear shielding constants of molecules with large amplitude motions. ⟨σ⟩ computed by the two approaches differ for the hydrogens and carbonyl oxygen of HCOOH, suggesting that for certain molecules such as HCOOH where big displacements away from equilibrium happen (internal OH rotation), ⟨σ⟩ of experimental quality may only be obtainable with the use of more sophisticated and accurate methods, such as quantum diffusion Monte Carlo. The approach of modified Shepard's interpolation is also extended to construct shielding constants σ surfaces of the three molecules. By using a σ surface with the equilibrium geometry as a single data point to compute isotropic nuclear shielding constants for each descendant in the QDMC ensemble representing the ground state wave function, we reproduce the results obtained through ab initio computed σ to within statistical noise. Development of such an approach could thereby alleviate the need for any future costly ab initio σ calculations.

A Computational Approach for Model Update of an LS-DYNA Energy Absorbing Cell

NASA Technical Reports Server (NTRS)

Horta, Lucas G.; Jackson, Karen E.; Kellas, Sotiris

2008-01-01

NASA and its contractors are working on structural concepts for absorbing impact energy of aerospace vehicles. Recently, concepts in the form of multi-cell honeycomb-like structures designed to crush under load have been investigated for both space and aeronautics applications. Efforts to understand these concepts are progressing from tests of individual cells to tests of systems with hundreds of cells. Because of fabrication irregularities, geometry irregularities, and material properties uncertainties, the problem of reconciling analytical models, in particular LS-DYNA models, with experimental data is a challenge. A first look at the correlation results between single cell load/deflection data with LS-DYNA predictions showed problems which prompted additional work in this area. This paper describes a computational approach that uses analysis of variance, deterministic sampling techniques, response surface modeling, and genetic optimization to reconcile test with analysis results. Analysis of variance provides a screening technique for selection of critical parameters used when reconciling test with analysis. In this study, complete ignorance of the parameter distribution is assumed and, therefore, the value of any parameter within the range that is computed using the optimization procedure is considered to be equally likely. Mean values from tests are matched against LS-DYNA solutions by minimizing the square error using a genetic optimization. The paper presents the computational methodology along with results obtained using this approach.

Coupling of EIT with computational lung modeling for predicting patient-specific ventilatory responses.

PubMed

Roth, Christian J; Becher, Tobias; Frerichs, Inéz; Weiler, Norbert; Wall, Wolfgang A

2017-04-01

Providing optimal personalized mechanical ventilation for patients with acute or chronic respiratory failure is still a challenge within a clinical setting for each case anew. In this article, we integrate electrical impedance tomography (EIT) monitoring into a powerful patient-specific computational lung model to create an approach for personalizing protective ventilatory treatment. The underlying computational lung model is based on a single computed tomography scan and able to predict global airflow quantities, as well as local tissue aeration and strains for any ventilation maneuver. For validation, a novel "virtual EIT" module is added to our computational lung model, allowing to simulate EIT images based on the patient's thorax geometry and the results of our numerically predicted tissue aeration. Clinically measured EIT images are not used to calibrate the computational model. Thus they provide an independent method to validate the computational predictions at high temporal resolution. The performance of this coupling approach has been tested in an example patient with acute respiratory distress syndrome. The method shows good agreement between computationally predicted and clinically measured airflow data and EIT images. These results imply that the proposed framework can be used for numerical prediction of patient-specific responses to certain therapeutic measures before applying them to an actual patient. In the long run, definition of patient-specific optimal ventilation protocols might be assisted by computational modeling. NEW & NOTEWORTHY In this work, we present a patient-specific computational lung model that is able to predict global and local ventilatory quantities for a given patient and any selected ventilation protocol. For the first time, such a predictive lung model is equipped with a virtual electrical impedance tomography module allowing real-time validation of the computed results with the patient measurements. First promising results obtained in an acute respiratory distress syndrome patient show the potential of this approach for personalized computationally guided optimization of mechanical ventilation in future. Copyright © 2017 the American Physiological Society.

Computation of transonic potential flow about 3 dimensional inlets, ducts, and bodies

NASA Technical Reports Server (NTRS)

Reyhner, T. A.

1982-01-01

An analysis was developed and a computer code, P465 Version A, written for the prediction of transonic potential flow about three dimensional objects including inlet, duct, and body geometries. Finite differences and line relaxation are used to solve the complete potential flow equation. The coordinate system used for the calculations is independent of body geometry. Cylindrical coordinates are used for the computer code. The analysis is programmed in extended FORTRAN 4 for the CYBER 203 vector computer. The programming of the analysis is oriented toward taking advantage of the vector processing capabilities of this computer. Comparisons of computed results with experimental measurements are presented to verify the analysis. Descriptions of program input and output formats are also presented.

Improved neutron activation prediction code system development

NASA Technical Reports Server (NTRS)

Saqui, R. M.

1971-01-01

Two integrated neutron activation prediction code systems have been developed by modifying and integrating existing computer programs to perform the necessary computations to determine neutron induced activation gamma ray doses and dose rates in complex geometries. Each of the two systems is comprised of three computational modules. The first program module computes the spatial and energy distribution of the neutron flux from an input source and prepares input data for the second program which performs the reaction rate, decay chain and activation gamma source calculations. A third module then accepts input prepared by the second program to compute the cumulative gamma doses and/or dose rates at specified detector locations in complex, three-dimensional geometries.

Finding the target sites of RNA-binding proteins

PubMed Central

Li, Xiao; Kazan, Hilal; Lipshitz, Howard D; Morris, Quaid D

2014-01-01

RNA–protein interactions differ from DNA–protein interactions because of the central role of RNA secondary structure. Some RNA-binding domains (RBDs) recognize their target sites mainly by their shape and geometry and others are sequence-specific but are sensitive to secondary structure context. A number of small- and large-scale experimental approaches have been developed to measure RNAs associated in vitro and in vivo with RNA-binding proteins (RBPs). Generalizing outside of the experimental conditions tested by these assays requires computational motif finding. Often RBP motif finding is done by adapting DNA motif finding methods; but modeling secondary structure context leads to better recovery of RBP-binding preferences. Genome-wide assessment of mRNA secondary structure has recently become possible, but these data must be combined with computational predictions of secondary structure before they add value in predicting in vivo binding. There are two main approaches to incorporating structural information into motif models: supplementing primary sequence motif models with preferred secondary structure contexts (e.g., MEMERIS and RNAcontext) and directly modeling secondary structure recognized by the RBP using stochastic context-free grammars (e.g., CMfinder and RNApromo). The former better reconstruct known binding preferences for sequence-specific RBPs but are not suitable for modeling RBPs that recognize shape and geometry of RNAs. Future work in RBP motif finding should incorporate interactions between multiple RBDs and multiple RBPs in binding to RNA. WIREs RNA 2014, 5:111–130. doi: 10.1002/wrna.1201 PMID:24217996

Adaptive and iterative methods for simulations of nanopores with the PNP-Stokes equations

NASA Astrophysics Data System (ADS)

Mitscha-Baude, Gregor; Buttinger-Kreuzhuber, Andreas; Tulzer, Gerhard; Heitzinger, Clemens

2017-06-01

We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule dynamics inside nanopore sensors. The source code is released online at http://github.com/mitschabaude/nanopores. We add to existing numerical approaches by deploying goal-oriented adaptive mesh refinement. To reduce the computation overhead of mesh adaptivity, our error estimator uses the much cheaper Poisson-Boltzmann equation as a simplified model, which is justified on heuristic grounds but shown to work well in practice. To address the nonlinearity in the full PNP-Stokes system, three different linearization schemes are proposed and investigated, with two segregated iterative approaches both outperforming a naive application of Newton's method. Numerical experiments are reported on a real-world nanopore sensor geometry. We also investigate two different models for the interaction of target molecules with the nanopore sensor through the PNP-Stokes equations. In one model, the molecule is of finite size and is explicitly built into the geometry; while in the other, the molecule is located at a single point and only modeled implicitly - after solution of the system - which is computationally favorable. We compare the resulting force profiles of the electric and velocity fields acting on the molecule, and conclude that the point-size model fails to capture important physical effects such as the dependence of charge selectivity of the sensor on the molecule radius.

Classical and all-floating FETI methods for the simulation of arterial tissues

PubMed Central

Augustin, Christoph M.; Holzapfel, Gerhard A.; Steinbach, Olaf

2015-01-01

High-resolution and anatomically realistic computer models of biological soft tissues play a significant role in the understanding of the function of cardiovascular components in health and disease. However, the computational effort to handle fine grids to resolve the geometries as well as sophisticated tissue models is very challenging. One possibility to derive a strongly scalable parallel solution algorithm is to consider finite element tearing and interconnecting (FETI) methods. In this study we propose and investigate the application of FETI methods to simulate the elastic behavior of biological soft tissues. As one particular example we choose the artery which is – as most other biological tissues – characterized by anisotropic and nonlinear material properties. We compare two specific approaches of FETI methods, classical and all-floating, and investigate the numerical behavior of different preconditioning techniques. In comparison to classical FETI, the all-floating approach has not only advantages concerning the implementation but in many cases also concerning the convergence of the global iterative solution method. This behavior is illustrated with numerical examples. We present results of linear elastic simulations to show convergence rates, as expected from the theory, and results from the more sophisticated nonlinear case where we apply a well-known anisotropic model to the realistic geometry of an artery. Although the FETI methods have a great applicability on artery simulations we will also discuss some limitations concerning the dependence on material parameters. PMID:26751957

Variable geometry Darrieus wind machine

NASA Astrophysics Data System (ADS)

Pytlinski, J. T.; Serrano, D.

1983-08-01

A variable geometry Darrieus wind machine is proposed. The lower attachment of the blades to the rotor can move freely up and down the axle allowing the blades of change shape during rotation. Experimental data for a 17 m. diameter Darrieus rotor and a theoretical model for multiple streamtube performance prediction were used to develop a computer simulation program for studying parameters that affect the machine's performance. This new variable geometry concept is described and interrelated with multiple streamtube theory through aerodynamic parameters. The computer simulation study shows that governor behavior of a Darrieus turbine can not be attained by a standard turbine operating within normally occurring rotational velocity limits. A second generation variable geometry Darrieus wind turbine which uses a telescopic blade is proposed as a potential improvement on the studied concept.

User's manual for MacPASCO

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose, cellulose triacetate, chitin and chitosan surfaces.

PubMed

Gurtowski, Luke A; Griggs, Chris S; Gude, Veera G; Shukla, Manoj K

2018-02-01

This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole (DNAN), triaminotrinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (FOX-7) and nitroguanidine (NQ), and traditional munition compound 2,4,6-trinitrotoluene (TNT) on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose, cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of 4 C 1 chair conformation of β-d-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1➔4 linkage. Geometries were optimized at the M062X functional level of the density functional theory (DFT) using the 6-31G(d,p) basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model (CPCM) approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error (BSSE) corrected interaction energies were obtained using the 6-311G(d,p) basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed. Copyright © 2017. Published by Elsevier B.V.

Monte Carlo Techniques for Nuclear Systems - Theory Lectures

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

Brown, Forrest B.

These are lecture notes for a Monte Carlo class given at the University of New Mexico. The following topics are covered: course information; nuclear eng. review & MC; random numbers and sampling; computational geometry; collision physics; tallies and statistics; eigenvalue calculations I; eigenvalue calculations II; eigenvalue calculations III; variance reduction; parallel Monte Carlo; parameter studies; fission matrix and higher eigenmodes; doppler broadening; Monte Carlo depletion; HTGR modeling; coupled MC and T/H calculations; fission energy deposition. Solving particle transport problems with the Monte Carlo method is simple - just simulate the particle behavior. The devil is in the details, however. Thesemore » lectures provide a balanced approach to the theory and practice of Monte Carlo simulation codes. The first lectures provide an overview of Monte Carlo simulation methods, covering the transport equation, random sampling, computational geometry, collision physics, and statistics. The next lectures focus on the state-of-the-art in Monte Carlo criticality simulations, covering the theory of eigenvalue calculations, convergence analysis, dominance ratio calculations, bias in Keff and tallies, bias in uncertainties, a case study of a realistic calculation, and Wielandt acceleration techniques. The remaining lectures cover advanced topics, including HTGR modeling and stochastic geometry, temperature dependence, fission energy deposition, depletion calculations, parallel calculations, and parameter studies. This portion of the class focuses on using MCNP to perform criticality calculations for reactor physics and criticality safety applications. It is an intermediate level class, intended for those with at least some familiarity with MCNP. Class examples provide hands-on experience at running the code, plotting both geometry and results, and understanding the code output. The class includes lectures & hands-on computer use for a variety of Monte Carlo calculations. Beginning MCNP users are encouraged to review LA-UR-09-00380, "Criticality Calculations with MCNP: A Primer (3nd Edition)" (available at http:// mcnp.lanl.gov under "Reference Collection") prior to the class. No Monte Carlo class can be complete without having students write their own simple Monte Carlo routines for basic random sampling, use of the random number generator, and simplified particle transport simulation.« less

Multi-mounted X-ray cone-beam computed tomography

NASA Astrophysics Data System (ADS)

Fu, Jian; Wang, Jingzheng; Guo, Wei; Peng, Peng

2018-04-01

As a powerful nondestructive inspection technique, X-ray computed tomography (X-CT) has been widely applied to clinical diagnosis, industrial production and cutting-edge research. Imaging efficiency is currently one of the major obstacles for the applications of X-CT. In this paper, a multi-mounted three dimensional cone-beam X-CT (MM-CBCT) method is reported. It consists of a novel multi-mounted cone-beam scanning geometry and the corresponding three dimensional statistical iterative reconstruction algorithm. The scanning geometry is the most iconic design and significantly different from the current CBCT systems. Permitting the cone-beam scanning of multiple objects simultaneously, the proposed approach has the potential to achieve an imaging efficiency orders of magnitude greater than the conventional methods. Although multiple objects can be also bundled together and scanned simultaneously by the conventional CBCT methods, it will lead to the increased penetration thickness and signal crosstalk. In contrast, MM-CBCT avoids substantially these problems. This work comprises a numerical study of the method and its experimental verification using a dataset measured with a developed MM-CBCT prototype system. This technique will provide a possible solution for the CT inspection in a large scale.

A linear programming approach to reconstructing subcellular structures from confocal images for automated generation of representative 3D cellular models.

PubMed

Wood, Scott T; Dean, Brian C; Dean, Delphine

2013-04-01

This paper presents a novel computer vision algorithm to analyze 3D stacks of confocal images of fluorescently stained single cells. The goal of the algorithm is to create representative in silico model structures that can be imported into finite element analysis software for mechanical characterization. Segmentation of cell and nucleus boundaries is accomplished via standard thresholding methods. Using novel linear programming methods, a representative actin stress fiber network is generated by computing a linear superposition of fibers having minimum discrepancy compared with an experimental 3D confocal image. Qualitative validation is performed through analysis of seven 3D confocal image stacks of adherent vascular smooth muscle cells (VSMCs) grown in 2D culture. The presented method is able to automatically generate 3D geometries of the cell's boundary, nucleus, and representative F-actin network based on standard cell microscopy data. These geometries can be used for direct importation and implementation in structural finite element models for analysis of the mechanics of a single cell to potentially speed discoveries in the fields of regenerative medicine, mechanobiology, and drug discovery. Copyright © 2012 Elsevier B.V. All rights reserved.

The photoisomerization of a peptidic derivative of azobenzene: A nonadiabatic dynamics simulation of a supramolecular system

NASA Astrophysics Data System (ADS)

Ciminelli, Cosimo; Granucci, Giovanni; Persico, Maurizio

2008-06-01

The aim of this work is to investigate the mechanism of photoisomerization of an azobenzenic chromophore in a supramolecular environment, where the primary photochemical act produces important changes in the whole system. We have chosen a derivative of azobenzene, with two cyclopeptides attached in the para positions, linked by hydrogen bonds when the chromophore is in the cis geometry. We have run computational simulations of the cis → trans photoisomerization of such derivative of azobenzene, by means of a surface hopping method. The potential energy surfaces and nonadiabatic couplings are computed "on the fly" with a hybrid QM/MM strategy, in which the quantum mechanical subsystem is treated semiempirically. The simulations show that the photoisomerization is fast (about 200 fs) and occurs with high quantum yields, as in free azobenzene. However, the two cyclopeptides are not promptly separated, and the breaking of the hydrogen bonds requires longer times (at least several picoseconds), with the intervention of the solvent molecules (water). As a consequence, the resulting trans-azobenzene is severely distorted, and we show how its approach to the equilibrium geometry could be monitored by time-resolved absorption spectroscopy.