Emergent Complex Network Geometry
NASA Astrophysics Data System (ADS)
Wu, Zhihao; Menichetti, Giulia; Rahmede, Christoph; Bianconi, Ginestra
2015-05-01
Networks are mathematical structures that are universally used to describe a large variety of complex systems such as the brain or the Internet. Characterizing the geometrical properties of these networks has become increasingly relevant for routing problems, inference and data mining. In real growing networks, topological, structural and geometrical properties emerge spontaneously from their dynamical rules. Nevertheless we still miss a model in which networks develop an emergent complex geometry. Here we show that a single two parameter network model, the growing geometrical network, can generate complex network geometries with non-trivial distribution of curvatures, combining exponential growth and small-world properties with finite spectral dimensionality. In one limit, the non-equilibrium dynamical rules of these networks can generate scale-free networks with clustering and communities, in another limit planar random geometries with non-trivial modularity. Finally we find that these properties of the geometrical growing networks are present in a large set of real networks describing biological, social and technological systems.
Emergent Complex Network Geometry
Wu, Zhihao; Menichetti, Giulia; Rahmede, Christoph; Bianconi, Ginestra
2015-01-01
Networks are mathematical structures that are universally used to describe a large variety of complex systems such as the brain or the Internet. Characterizing the geometrical properties of these networks has become increasingly relevant for routing problems, inference and data mining. In real growing networks, topological, structural and geometrical properties emerge spontaneously from their dynamical rules. Nevertheless we still miss a model in which networks develop an emergent complex geometry. Here we show that a single two parameter network model, the growing geometrical network, can generate complex network geometries with non-trivial distribution of curvatures, combining exponential growth and small-world properties with finite spectral dimensionality. In one limit, the non-equilibrium dynamical rules of these networks can generate scale-free networks with clustering and communities, in another limit planar random geometries with non-trivial modularity. Finally we find that these properties of the geometrical growing networks are present in a large set of real networks describing biological, social and technological systems. PMID:25985280
Freels, James D; Jain, Prashant K
2011-01-01
A research and development project is ongoing to convert the currently operating High Flux Isotope Reactor (HFIR) of Oak Ridge National Laboratory (ORNL) from highly-enriched Uranium (HEU U3O8) fuel to low-enriched Uranium (LEU U-10Mo) fuel. Because LEU HFIR-specific testing and experiments will be limited, COMSOL is chosen to provide the needed multiphysics simulation capability to validate against the HEU design data and calculations, and predict the performance of the LEU fuel for design and safety analyses. The focus of this paper is on the unique issues associated with COMSOL modeling of the 3D geometry, meshing, and solution of the HFIR fuel plate and assembled fuel elements. Two parallel paths of 3D model development are underway. The first path follows the traditional route through examination of all flow and heat transfer details using the Low-Reynolds number k-e turbulence model provided by COMSOL v4.2. The second path simplifies the fluid channel modeling by taking advantage of the wealth of knowledge provided by decades of design and safety analyses, data from experiments and tests, and HFIR operation. By simplifying the fluid channel, a significant level of complexity and computer resource requirements are reduced, while also expanding the level and type of analysis that can be performed with COMSOL. Comparison and confirmation of validity of the first (detailed) and second (simplified) 3D modeling paths with each other, and with available data, will enable an expanded level of analysis. The detailed model will be used to analyze hot-spots and other micro fuel behavior events. The simplified model will be used to analyze events such as routine heat-up and expansion of the entire fuel element, and flow blockage. Preliminary, coarse-mesh model results of the detailed individual fuel plate are presented. Examples of the solution for an entire fuel element consisting of multiple individual fuel plates produced by the simplified model are also presented.
Earthquake cycles in complex geometries
NASA Astrophysics Data System (ADS)
Romanet, Pierre; Bhat, Harsha; Madariaga, Raul
2016-04-01
Our understanding of earthquake cycles, from a modelling perspective, comes mainly from theoretical, and numerical, work on a single straight fault. However, natural fault systems are geometrically complex. Modelling complex fault geometry (bends, kinks and multiple faults) is in itself a challenge as it is computationally intensive. To overcome this difficulty, we appeal to the Fast Multipole Method which was developed in the context of modelling N-body problems. This method is then used to model the quasi-dynamic response of multiple faults, with complex geometries, that are governed by rate and state friction laws. Our preliminary findings tell us that when stress interaction between faults, due to complex geometry, is accounted then even strongly rate-weakening faults (a-b)<0 show a complex spectrum of slow slip and dynamic ruptures.
RGG: Reactor geometry (and mesh) generator
Jain, R.; Tautges, T.
2012-07-01
The reactor geometry (and mesh) generator RGG takes advantage of information about repeated structures in both assembly and core lattices to simplify the creation of geometry and mesh. It is released as open source software as a part of the MeshKit mesh generation library. The methodology operates in three stages. First, assembly geometry models of various types are generated by a tool called AssyGen. Next, the assembly model or models are meshed by using MeshKit tools or the CUBIT mesh generation tool-kit, optionally based on a journal file output by AssyGen. After one or more assembly model meshes have been constructed, a tool called CoreGen uses a copy/move/merge process to arrange the model meshes into a core model. In this paper, we present the current state of tools and new features in RGG. We also discuss the parallel-enabled CoreGen, which in several cases achieves super-linear speedups since the problems fit in available RAM at higher processor counts. Several RGG applications - 1/6 VHTR model, 1/4 PWR reactor core, and a full-core model for Monju - are reported. (authors)
Phase distribution in complex geometry conduits
Lahey, R.T. Jr.; Lopez de Bertodano, M.; Jones, O.C. Jr.
1992-12-31
Some of the most important and challenging problems in two-phase flow today have to do with the understanding and prediction of multidimensional phenomena, in particular, lateral phase distribution in both simple and complex geometry conduits. A prior review paper summarized the state-of-the-art in the understanding of phase distribution phenomena, and the ability to perform mechanistic multidimensional predictions. The purpose of this paper is to update that review, with particular emphasis on complex geometry conduit predictive capabilities.
Minimal five dimensional supergravities and complex geometries
Herdeiro, Carlos A. R.
2010-07-28
We discuss the relation between solutions admitting Killing spinors of minimal super-gravities in five dimensions, both timelike and null, and complex geometries. For the timelike solutions the results may be summarised as follows. In the ungauged case (vanishing cosmological constant {Lambda} 0) the solutions are determined in terms of a hyper-Kaehler base space; in the gauged case ({Lambda}<0) the complex geometry is Kaehler; in the de Sitter case ({Lambda}>0) the complex geometry is hyper-Kaehler with torsion (HKT). For the null solutions we shall focus on the de Sitter case, for which the solutions are determined by a constrained Einstein-Weyl 3-geometry called Gauduchon-Tod space. The method for constructing explicit solutions is discussed in each case.
Documentation for MeshKit - Reactor Geometry (&mesh) Generator
Jain, Rajeev; Mahadevan, Vijay
2015-09-30
This report gives documentation for using MeshKit’s Reactor Geometry (and mesh) Generator (RGG) GUI and also briefly documents other algorithms and tools available in MeshKit. RGG is a program designed to aid in modeling and meshing of complex/large hexagonal and rectilinear reactor cores. RGG uses Argonne’s SIGMA interfaces, Qt and VTK to produce an intuitive user interface. By integrating a 3D view of the reactor with the meshing tools and combining them into one user interface, RGG streamlines the task of preparing a simulation mesh and enables real-time feedback that reduces accidental scripting mistakes that could waste hours of meshing. RGG interfaces with MeshKit tools to consolidate the meshing process, meaning that going from model to mesh is as easy as a button click. This report is designed to explain RGG v 2.0 interface and provide users with the knowledge and skills to pilot RGG successfully. Brief documentation of MeshKit source code, tools and other algorithms available are also presented for developers to extend and add new algorithms to MeshKit. RGG tools work in serial and parallel and have been used to model complex reactor core models consisting of conical pins, load pads, several thousands of axially varying material properties of instrumentation pins and other interstices meshes.
Network geometry with flavor: From complexity to quantum geometry
NASA Astrophysics Data System (ADS)
Bianconi, Ginestra; Rahmede, Christoph
2016-03-01
Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d -dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s =-1 ,0 ,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d . In d =1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d >1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t . Interestingly the NGF remains fully classical but
Network geometry with flavor: From complexity to quantum geometry.
Bianconi, Ginestra; Rahmede, Christoph
2016-03-01
Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d-dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s=-1,0,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d. In d=1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d>1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t. Interestingly the NGF remains fully classical but its
Explosion modelling for complex geometries
NASA Astrophysics Data System (ADS)
Nehzat, Naser
A literature review suggested that the combined effects of fuel reactivity, obstacle density, ignition strength, and confinement result in flame acceleration and subsequent pressure build-up during a vapour cloud explosion (VCE). Models for the prediction of propagating flames in hazardous areas, such as coal mines, oil platforms, storage and process chemical areas etc. fall into two classes. One class involves use of Computation Fluid Dynamics (CFD). This approach has been utilised by several researchers. The other approach relies upon a lumped parameter approach as developed by Baker (1983). The former approach is restricted by the appropriateness of sub-models and numerical stability requirements inherent in the computational solution. The latter approach raises significant questions regarding the validity of the simplification involved in representing the complexities of a propagating explosion. This study was conducted to investigate and improve the Computational Fluid Dynamic (CFD) code EXPLODE which has been developed by Green et al., (1993) for use on practical gas explosion hazard assessments. The code employs a numerical method for solving partial differential equations by using finite volume techniques. Verification exercises, involving comparison with analytical solutions for the classical shock-tube and with experimental (small-scale, medium and large-scale) results, demonstrate the accuracy of the code and the new combustion models but also identify differences between predictions and the experimental results. The project has resulted in a developed version of the code (EXPLODE2) with new combustion models for simulating gas explosions. Additional features of this program include the physical models necessary to simulate the combustion process using alternative combustion models, improvement to the numerical accuracy and robustness of the code, and special input for simulation of different gas explosions. The present code has the capability of
The effect of reactor geometry on frontal polymerization spin modes
NASA Astrophysics Data System (ADS)
Pojman, John A.; Masere, Jonathan; Petretto, Enrico; Rustici, Mauro; Huh, Do-Sung; Kim, Min Suk; Volpert, Vladimir
2002-03-01
Using reactors of different sizes and geometries the dynamics of the frontal polymerization of 1,6-hexanediol diacrylate (HDDA) and pentaerythritol tetraacrylate (PETAC), with ammonium persulfate as the initiator were studied. For this system, the frontal polymerization exhibits complex behavior that depends on the ratio of the monomers. For a particular range of monomers concentration, the polymerization front becomes nonplanar, and spin modes appear. By varying the reactor diameter, we experimentally confirmed the expected shift of the system to a greater number of "hot spots" for larger diameters. For square test tubes a "zig-zag" mode was observed for the first time in frontal polymerization. We confirmed the viscosity-dependence of the spin mode instabilities. We also observed novel modes in cylinder-inside-cylinder reactors. Lastly, using a conical reactor with a continuously varying diameter, we observed what may be evidence for bistability depending on the direction of propagation. We discuss these finding in terms of the standard linear stability analysis for propagating fronts.
Multigroup Complex Geometry Neutron Diffusion Code System.
Energy Science and Technology Software Center (ESTSC)
2002-12-18
Version 01 SNAP-3D is based on SNAP2 and is a one- two- or three-dimensional multigroup diffusion code system. It is primarily intended for neutron diffusion calculations, but it can also carry out gamma-ray calculations if the diffusion approximation is accurate enough. It is suitable for fast and thermal reactor core calculations and for shield calculations. SNAP-3D can solve the multi-group neutron diffusion equations using finite difference methods in (x,y,z), (r,theta,z), (TRI,z), (HEX,z) or (spherical) coordinates.more » The one-dimensional slab and cylindrical geometries and the two-dimensional (x,y), (r,z), (r,theta), (HEX) and (TRI) are all treated as simple special cases of three-dimensional geometries. Numerous reflective and periodic symmetry options are available and may be used to reduce the number of mesh points necessary to represent the system. Extrapolation lengths can be specified at internal and external boundaries. The problem classes are: 1) eigenvalue search for critical k-effective, 2) eigenvalue search for critical buckling, 3) eigenvalue search for critical time-constant, 4) fixed source problems in which the sources are functions of regions, 5) fixed source problems in which the sources are provided, on disc, for every mesh point and group.« less
Nodal equivalence theory for hexagonal geometry, thermal reactor analysis
Zika, M.; Downar, T. )
1992-01-01
An important aspect of advanced nodal methods is the determination of equivalent few-group parameters for the relatively large homogenized regions used in the nodal flux solution. The theoretical foundation for light water reactor (LWR) assembly homogenization methods has been clearly established, and during the last several years, its successes have secured its position in the stable of dependable LWR analysis methods. Groupwise discontinuity factors that correct for assembly homogenization errors are routinely generated along with the group constants during lattice physics analysis. During the last several years, there has been interest in applying equivalence theory to other reactor types and other geometries. A notable effort has been the work at Argonne National Laboratory to incorporate nodal equivalence theory (NET) for hexagonal lattices into the nodal diffusion option of the DIF3D code. This work was originally intended to improve the neutronics methods used for the analysis of the Experimental Breeder Reactor II (EBR-II), and Ref. 4 discusses the success of that application. More recently, however, attempts were made to apply NET to advanced, thermal reactor designs such as the modular high-temperature gas reactor (MHTGR) and the new production heavy water reactor (NPR/HWR). The same methods that were successful for EBR-II have encountered problems for these reactors. Our preliminary analysis indicates that the sharp global flux gradients in these cores requires large discontinuity factors (greater than 4 or 5) to reproduce the reference solution. This disrupts the convergence of the iterative methods used to solve for the node-wise flux moments and partial currents. Several attempts to remedy the problem have been made over the last few years, including bounding the discontinuity factors and providing improved initial guesses for the flux solution, but nothing has been satisfactory.
An alternative topological field theory of generalized complex geometry
NASA Astrophysics Data System (ADS)
Ikeda, Noriaki; Tokunaga, Tatsuya
2007-09-01
We propose a new topological field theory on generalized complex geometry in two dimension using AKSZ formulation. Zucchini's model is A model in the case that the generalized complex structure depends on only a symplectic structure. Our new model is B model in the case that the generalized complex structure depends on only a complex structure.
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.
Five Dimensional Minimal Supergravities and Four Dimensional Complex Geometries
Grover, Jai; Gutowski, Jan B.; Herdeiro, Carlos A. R.; Sabra, Wafic
2009-05-01
We discuss the relation between solutions admitting Killing spinors of minimal supergravities in five dimensions and four dimensional complex geometries. In the ungauged case (vanishing cosmological constant {lambda} 0) the solutions are determined in terms of a hyper-Kaehler base space; in the gauged case ({lambda}<0) the complex geometry is Kaehler; in the de Sitter case ({lambda}>0) the complex geometry is hyper-Kaehler with torsion (HKT). In the latter case some details of the derivation are given. The method for constructing explicit solutions is discussed in each case.
Quantifying networks complexity from information geometry viewpoint
Felice, Domenico Mancini, Stefano; Pettini, Marco
2014-04-15
We consider a Gaussian statistical model whose parameter space is given by the variances of random variables. Underlying this model we identify networks by interpreting random variables as sitting on vertices and their correlations as weighted edges among vertices. We then associate to the parameter space a statistical manifold endowed with a Riemannian metric structure (that of Fisher-Rao). Going on, in analogy with the microcanonical definition of entropy in Statistical Mechanics, we introduce an entropic measure of networks complexity. We prove that it is invariant under networks isomorphism. Above all, considering networks as simplicial complexes, we evaluate this entropy on simplexes and find that it monotonically increases with their dimension.
Complex Geometry Creation and Turbulent Conjugate Heat Transfer Modeling
Bodey, Isaac T; Arimilli, Rao V; Freels, James D
2011-01-01
The multiphysics capabilities of COMSOL provide the necessary tools to simulate the turbulent thermal-fluid aspects of the High Flux Isotope Reactor (HFIR). Version 4.1, and later, of COMSOL provides three different turbulence models: the standard k-{var_epsilon} closure model, the low Reynolds number (LRN) k-{var_epsilon} model, and the Spalart-Allmaras model. The LRN meets the needs of the nominal HFIR thermal-hydraulic requirements for 2D and 3D simulations. COMSOL also has the capability to create complex geometries. The circular involute fuel plates used in the HFIR require the use of algebraic equations to generate an accurate geometrical representation in the simulation environment. The best-estimate simulation results show that the maximum fuel plate clad surface temperatures are lower than those predicted by the legacy thermal safety code used at HFIR by approximately 17 K. The best-estimate temperature distribution determined by COMSOL was then used to determine the necessary increase in the magnitude of the power density profile (PDP) to produce a similar clad surface temperature as compared to the legacy thermal safety code. It was determined and verified that a 19% power increase was sufficient to bring the two temperature profiles to relatively good agreement.
Development and Application of Agglomerated Multigrid Methods for Complex Geometries
NASA Technical Reports Server (NTRS)
Nishikawa, Hiroaki; Diskin, Boris; Thomas, James L.
2010-01-01
We report progress in the development of agglomerated multigrid techniques for fully un- structured grids in three dimensions, building upon two previous studies focused on efficiently solving a model diffusion equation. We demonstrate a robust fully-coarsened agglomerated multigrid technique for 3D complex geometries, incorporating the following key developments: consistent and stable coarse-grid discretizations, a hierarchical agglomeration scheme, and line-agglomeration/relaxation using prismatic-cell discretizations in the highly-stretched grid regions. A signi cant speed-up in computer time is demonstrated for a model diffusion problem, the Euler equations, and the Reynolds-averaged Navier-Stokes equations for 3D realistic complex geometries.
Tips on Creating Complex Geometry Using Solid Modeling Software
ERIC Educational Resources Information Center
Gow, George
2008-01-01
Three-dimensional computer-aided drafting (CAD) software, sometimes referred to as "solid modeling" software, is easy to learn, fun to use, and becoming the standard in industry. However, many users have difficulty creating complex geometry with the solid modeling software. And the problem is not entirely a student problem. Even some teachers and…
Complexity of Shapes and Quantitative Reasoning in Geometry
ERIC Educational Resources Information Center
Stavy, Ruth; Babai, Reuven
2008-01-01
We explored the effects of task-related factors on reasoning processes in geometry focusing on a comparison-of-perimeters task in which the irrelevant feature area interferes with the reasoning process. We studied the effects of congruity, salience, and complexity on participants' accuracy of responses and reaction times. The study shows that…
A Simple Quality Triangulation Algorithm for Complex Geometries
Technology Transfer Automated Retrieval System (TEKTRAN)
This paper presents a new and simple algorithm for quality triangulation in complex geometries. The proposed algorithm is based on an initial equilateral triangle mesh covering the whole domain. The mesh nodes close to the boundary edges satisfy the so-called non-encroaching criterion: the distance ...
Geometric Transitions, Topological Strings, and Generalized Complex Geometry
Chuang, Wu-yen; /SLAC /Stanford U., Phys. Dept.
2007-06-29
Mirror symmetry is one of the most beautiful symmetries in string theory. It helps us very effectively gain insights into non-perturbative worldsheet instanton effects. It was also shown that the study of mirror symmetry for Calabi-Yau flux compactification leads us to the territory of ''Non-Kaehlerity''. In this thesis we demonstrate how to construct a new class of symplectic non-Kaehler and complex non-Kaehler string theory vacua via generalized geometric transitions. The class admits a mirror pairing by construction. From a variety of sources, including super-gravity analysis and KK reduction on SU(3) structure manifolds, we conclude that string theory connects Calabi-Yau spaces to both complex non-Kaehler and symplectic non-Kaehler manifolds and the resulting manifolds lie in generalized complex geometry. We go on to study the topological twisted models on a class of generalized complex geometry, bi-Hermitian geometry, which is the most general target space for (2, 2) world-sheet theory with non-trivial H flux turned on. We show that the usual Kaehler A and B models are generalized in a natural way. Since the gauged supergravity is the low energy effective theory for the compactifications on generalized geometries, we study the fate of flux-induced isometry gauging in N = 2 IIA and heterotic strings under non-perturbative instanton effects. Interestingly, we find we have protection mechanisms preventing the corrections to the hyper moduli spaces. Besides generalized geometries, we also discuss the possibility of new NS-NS fluxes in a new doubled formalism.
Geometry acquisition and grid generation: Recent experiences with complex aircraft configurations
NASA Technical Reports Server (NTRS)
Gatzke, Timothy D.; Labozzetta, Walter F.; Cooley, John W.; Finfrock, Gregory P.
1992-01-01
Important issues involved in working with complex geometries are discussed. Approaches taken to address complex geometry issues in the McDonnell Aircraft Computational Grid System and related geometry processing tools are discussed. The efficiency of acquiring a suitable geometry definition, the need to manipulate the geometry, and the time and skill level required to generate the grid while preserving geometric fidelity are discussed.
Three-dimensional representation of complex muscle architectures and geometries.
Blemker, Silvia S; Delp, Scott L
2005-05-01
Almost all computer models of the musculoskeletal system represent muscle geometry using a series of line segments. This simplification (i) limits the ability of models to accurately represent the paths of muscles with complex geometry and (ii) assumes that moment arms are equivalent for all fibers within a muscle (or muscle compartment). The goal of this work was to develop and evaluate a new method for creating three-dimensional (3D) finite-element models that represent complex muscle geometry and the variation in moment arms across fibers within a muscle. We created 3D models of the psoas, iliacus, gluteus maximus, and gluteus medius muscles from magnetic resonance (MR) images. Peak fiber moment arms varied substantially among fibers within each muscle (e.g., for the psoas the peak fiber hip flexion moment arms varied from 2 to 3 cm, and for the gluteus maximus the peak fiber hip extension moment arms varied from 1 to 7 cm). Moment arms from the literature were generally within the range of fiber moment arms predicted by the 3D models. The models accurately predicted changes in muscle surface geometry over a 55 degrees range of hip flexion, as compared to changes in shape predicted from MR images (average errors between the model and measured surfaces were between 1.7 and 5.2 mm). This new framework for representing muscle will enhance the accuracy of computer models of the musculoskeletal system. PMID:15981866
SOLVING PDES IN COMPLEX GEOMETRIES: A DIFFUSE DOMAIN APPROACH
LI, X.; LOWENGRUB, J.; RÄTZ, A.; VOIGT, A.
2011-01-01
We extend previous work and present a general approach for solving partial differential equations in complex, stationary, or moving geometries with Dirichlet, Neumann, and Robin boundary conditions. Using an implicit representation of the geometry through an auxilliary phase field function, which replaces the sharp boundary of the domain with a diffuse layer (e.g. diffuse domain), the equation is reformulated on a larger regular domain. The resulting partial differential equation is of the same order as the original equation, with additional lower order terms to approximate the boundary conditions. The reformulated equation can be solved by standard numerical techniques. We use the method of matched asymptotic expansions to show that solutions of the re-formulated equations converge to those of the original equations. We provide numerical simulations which confirm this analysis. We also present applications of the method to growing domains and complex three-dimensional structures and we discuss applications to cell biology and heteroepitaxy. PMID:21603084
Endovascular reconstruction of aneurysms with a complex geometry.
Gupta, Vipul; Parthasarathy, Rajsrinivas; Jha, Ajaya Nand
2016-01-01
Conventional endovascular coiling remains the mainstay of treatment for most aneurysms; however, it may not be suitable for aneurysms with a complex geometry and there remains the risk of recanalization. Aneurysms with an unfavorable morphology are difficult to treat through both endovascular and surgical means. Progress in endovascular technology has allowed for the emergence of newer strategies to treat aneurysms with a complex geometry. Better packing density in wide-necked and large aneurysms can be achieved through the balloon remodeling technique. Similarly, a self-expanding stent cannot only act as a scaffold that helps to retain coils but also aids in diverting the blood flow away from the aneurysm sac. Lately, focus has shifted from endosaccular occlusion to endoluminal reconstruction; flow diverters are being increasingly used to treat aneurysms with an unfavorable geometry. However, there is no clear consensus on the best endovascular management strategy in certain subset of aneurysms - large and giant internal carotid aneurysms, blister aneurysms, and fusiform/dissecting aneurysms of the vertebrobasilar artery. We present a review of literature and discuss the current evidence for the various endovascular strategies to treat complex aneurysms. PMID:26954964
Complex quantum network geometries: Evolution and phase transitions
NASA Astrophysics Data System (ADS)
Bianconi, Ginestra; Rahmede, Christoph; Wu, Zhihao
2015-08-01
Networks are topological and geometric structures used to describe systems as different as the Internet, the brain, or the quantum structure of space-time. Here we define complex quantum network geometries, describing the underlying structure of growing simplicial 2-complexes, i.e., simplicial complexes formed by triangles. These networks are geometric networks with energies of the links that grow according to a nonequilibrium dynamics. The evolution in time of the geometric networks is a classical evolution describing a given path of a path integral defining the evolution of quantum network states. The quantum network states are characterized by quantum occupation numbers that can be mapped, respectively, to the nodes, links, and triangles incident to each link of the network. We call the geometric networks describing the evolution of quantum network states the quantum geometric networks. The quantum geometric networks have many properties common to complex networks, including small-world property, high clustering coefficient, high modularity, and scale-free degree distribution. Moreover, they can be distinguished between the Fermi-Dirac network and the Bose-Einstein network obeying, respectively, the Fermi-Dirac and Bose-Einstein statistics. We show that these networks can undergo structural phase transitions where the geometrical properties of the networks change drastically. Finally, we comment on the relation between quantum complex network geometries, spin networks, and triangulations.
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.
Three-dimensional visualization of reactive flows in complex geometries
NASA Astrophysics Data System (ADS)
Fairfield, M. S.
The visualization of fluid flows has become more challenging, as recent advancements in computational methods have increased the complexity and size of simulations. Our objective is to develop a flexible flow visualization tool for fluid simulations that include the full physics and geometrical complexities found in modeling practical combustion systems, such as internal combustion engines. The challenges to flow visualization come from: (1) the large simulation output, especially when using massively parallel computers; (2) the increasingly complex geometries that include moving surfaces such as pistons and valves; (3) the complex physical phenomena in realistic problems of fuel injection, combustion fronts, boundary flows, and large scale turbulence; and (4) the numerical complexity of indirect addressing of computational elements, variable mesh connectivity, distorted elements, and moving meshes. We have developed a visualization program that addresses these complexities. The program was developed as a post-processor to the KIVA family of codes for reactive flow simulations. Because of the complexity of the KIVA codes, the visualization program is very versatile and applicable to any code with meshes of arbitrary hexahedrons. No comparable commercial visualization package could be found. To visualize the fluid flow, we use massless tracer particles that follow the movement of the fluid as determined from output files from the simulation. The movement of the tracer particles is based on a second-order spatial and temporal interpolation of the fluid velocities from successive simulation output files. The visualization program runs on a Silicon Graphics IRIS GTX workstation.
TRAC L reactor model: Geometry review and benchmarking
Griggs, D.P.; Cozzuol, J.M.
1990-08-01
The analysis of the Design Basis Loss of Coolant Acident (LOCA) for Savannah River Site (SRS) reactors involves the best estimate reactor system thermal-hydraulics code TRAC-PFI/MOD1. Power levels for the L-3.1 and P-10.2 subcycles were determined based, in part, on TRAC analyses of the first few seconds of a plenum inlet break LOCA. The TRAC code is currently being used to analyze reactor system response for the Double Ended Guillotine Break (DEGB) LOCA, the Expansion Joint Bellows Break LOCA, the Loss of Pumping Accident (LOPA), and the Pump Shaft Break event. Currently, the DEGB LOCA analysis is performed with TRAC only for the flow instability (FI) phase of the accident. This analysis provides input to the determination of operating power limits for the K-14.1 subcycle.
Deterministic point inclusion methods for computational applications with complex geometry
Khamayseh, Ahmed; Kuprat, Andrew P.
2008-11-21
A fundamental problem in computation is finding practical and efficient algorithms for determining if a query point is contained within a model of a three-dimensional solid. The solid is modeled using a general boundary representation that can contain polygonal elements and/or parametric patches.We have developed two such algorithms: the first is based on a global closest feature query, and the second is based on a local intersection query. Both algorithms work for two- and three-dimensional objects. This paper presents both algorithms, as well as the spatial data structures and queries required for efficient implementation of the algorithms. Applications for these algorithms include computational geometry, mesh generation, particle simulation, multiphysics coupling, and computer graphics. These methods are deterministic in that they do not involve random perturbations of diagnostic rays cast from the query point in order to avoid ‘unclean’ or ‘singular’ intersections of the rays with the geometry. Avoiding the necessity of such random perturbations will become increasingly important as geometries become more convoluted and complex.
DETERMINISTIC POINT INCLUSION METHODS FOR COMPUTATIONAL APPLICATIONS WITH COMPLEX GEOMETRY.
Khamayseh, Ahmed K; Kuprat, Andrew
2008-01-01
A fundamental problem in computation is finding practical and efficient algorithms for determining if a query point is contained within a model of a three-dimensional solid. The solid is modeled using a general boundary representation that can contain polygonal elements and/or parametric patches. We have developed two such algorithms: the first is based on a global closest feature query, and the second is based on a local intersection query. Both algorithms work for two- and three-dimensional objects. This paper presents both algorithms, as well as the spatial data structures and queries required for efficient implementation of the algorithms. Applications for these algorithms include computational geometry, mesh generation, particle simulation, multiphysics coupling, and computer graphics. These methods are deterministic in that they do not involve random perturbations of diagnostic rays cast from the query point in order to avoid "unclean" or "singular" intersections of the rays with the geometry. Avoiding the necessity of such random perturbations will become increasingly important as geometries become more convoluted and complex.
Information Geometry of Complex Hamiltonians and Exceptional Points
NASA Astrophysics Data System (ADS)
Brody, Dorje; Graefe, Eva-Maria
2013-08-01
Information geometry provides a tool to systematically investigate parameter sensitivity of the state of a system. If a physical system is described by a linear combination of eigenstates of a complex (that is, non-Hermitian) Hamiltonian, then there can be phase transitions where dynamical properties of the system change abruptly. In the vicinities of the transition points, the state of the system becomes highly sensitive to the changes of the parameters in the Hamiltonian. The parameter sensitivity can then be measured in terms of the Fisher-Rao metric and the associated curvature of the parameter-space manifold. A general scheme for the geometric study of parameter-space manifolds of eigenstates of complex Hamiltonians is outlined here, leading to generic expressions for the metric.
MONTE CARLO SIMULATIONS OF PERIODIC PULSED REACTOR WITH MOVING GEOMETRY PARTS
Cao, Yan; Gohar, Yousry
2015-11-01
In a periodic pulsed reactor, the reactor state varies periodically from slightly subcritical to slightly prompt supercritical for producing periodic power pulses. Such periodic state change is accomplished by a periodic movement of specific reactor parts, such as control rods or reflector sections. The analysis of such reactor is difficult to perform with the current reactor physics computer programs. Based on past experience, the utilization of the point kinetics approximations gives considerable errors in predicting the magnitude and the shape of the power pulse if the reactor has significantly different neutron life times in different zones. To accurately simulate the dynamics of this type of reactor, a Monte Carlo procedure using the transfer function TRCL/TR of the MCNP/MCNPX computer programs is utilized to model the movable reactor parts. In this paper, two algorithms simulating the geometry part movements during a neutron history tracking have been developed. Several test cases have been developed to evaluate these procedures. The numerical test cases have shown that the developed algorithms can be utilized to simulate the reactor dynamics with movable geometry parts.
Computational structure analysis of biomacromolecule complexes by interface geometry.
Mahdavi, Sedigheh; Salehzadeh-Yazdi, Ali; Mohades, Ali; Masoudi-Nejad, Ali
2013-12-01
The ability to analyze and compare protein-nucleic acid and protein-protein interaction interface has critical importance in understanding the biological function and essential processes occurring in the cells. Since high-resolution three-dimensional (3D) structures of biomacromolecule complexes are available, computational characterizing of the interface geometry become an important research topic in the field of molecular biology. In this study, the interfaces of a set of 180 protein-nucleic acid and protein-protein complexes are computed to understand the principles of their interactions. The weighted Voronoi diagram of the atoms and the Alpha complex has provided an accurate description of the interface atoms. Our method is implemented in the presence and absence of water molecules. A comparison among the three types of interaction interfaces show that RNA-protein complexes have the largest size of an interface. The results show a high correlation coefficient between our method and the PISA server in the presence and absence of water molecules in the Voronoi model and the traditional model based on solvent accessibility and the high validation parameters in comparison to the classical model. PMID:23850846
Stability analysis of underground mining openings with complex geometry
NASA Astrophysics Data System (ADS)
Cała, Marek; Stopkowicz, Agnieszka; Kowalski, Michał; Blajer, Mateusz; Cyran, Katarzyna; D'obyrn, Kajetan
2016-03-01
Stability of mining openings requires consideration of a number of factors, such as: geological structure, the geometry of the underground mining workings, mechanical properties of the rock mass, changes in stress caused by the influence of neighbouring workings. Long-term prediction and estimation of workings state can be analysed with the use of numerical methods. Application of 3D numerical modelling in stability estimation of workings with complex geometry was described with the example of Crystal Caves in Wieliczka Salt Mine. Preservation of the Crystal Caves reserve is particularly important in view of their unique character and the protection of adjacent galleries which are a part of tourist attraction included in UNESCO list. A detailed 3D model of Crystal Caves and neighbouring workings was built. Application of FLAC3D modelling techniques enabled indication of the areas which are in danger of stability loss. Moreover, the area in which protective actions should be taken as well as recommendations concerning the convergence monitoring were proposed.
Elliptic Solvers with Adaptive Mesh Refinement on Complex Geometries
Phillip, B.
2000-07-24
Adaptive Mesh Refinement (AMR) is a numerical technique for locally tailoring the resolution computational grids. Multilevel algorithms for solving elliptic problems on adaptive grids include the Fast Adaptive Composite grid method (FAC) and its parallel variants (AFAC and AFACx). Theory that confirms the independence of the convergence rates of FAC and AFAC on the number of refinement levels exists under certain ellipticity and approximation property conditions. Similar theory needs to be developed for AFACx. The effectiveness of multigrid-based elliptic solvers such as FAC, AFAC, and AFACx on adaptively refined overlapping grids is not clearly understood. Finally, a non-trivial eye model problem will be solved by combining the power of using overlapping grids for complex moving geometries, AMR, and multilevel elliptic solvers.
Relevance of saddle-splay elasticity in complex nematic geometries.
Kos, Žiga; Ravnik, Miha
2016-01-28
We demonstrate the relevance of saddle-splay elasticity in nematic liquid crystalline fluids in the context of complex surface anchoring conditions and the complex geometrical confinement. Specifically, nematic cells with patterns of surface anchoring and colloidal knots are shown as examples where saddle-splay free energy contribution can have a notable role which originates from nonhomogeneous surface anchoring and the varying surface curvature. Patterned nematic cells are shown to exhibit various (meta)stable configurations of nematic field, with relative (meta)stability depending on the saddle-splay. We show that for high enough values of saddle-splay elastic constant K24 a previously unstable conformation can be stabilised, more generally indicating that the saddle-splay can reverse or change the (meta)stability of various nematic structures affecting their phase diagrams. Furthermore, we investigate saddle-splay elasticity in the geometry of highly curved boundaries - the colloidal particle knots in nematic - where the local curvature of the particles induces complex spatial variations of the saddle-splay contributions. Finally, a nematic order parameter tensor based saddle-splay invariant is shown, which allows for the direct calculation of saddle-splay free energy from the Q-tensor, a possibility very relevant for multiple mesoscopic modelling approaches, such as Landau-de Gennes free energy modelling. PMID:26610395
Looking the World from Inside:. Intrinsic Geometry of Complex Systems
NASA Astrophysics Data System (ADS)
Boi, L.
2012-12-01
In this paper we shall address some meeting points between geometry and biology, in order to show that geometrical things and transformations take part intrinsically in the living systems. We focus on some features of macromolecular structures like DNA-proteins complexes. All things we speak about take place in the 3-dimensional space of a living cell and particularly in its nucleus, which of course interacts in many ways and at different levels with the whole cell, its cytoplasm and the organelles. Ideally, we think we should rather consider, instead of a 3-dimensional space, a configuration space characterized by all its phase spaces, since a living being is a very complex dynamical system, but this would be a too difficult, impossible task. This is of course a very partial view, an oversimplification, of what really happen in our organisms. Nevertheless, We believe that in biology we are today facing the following problem: how small or local changes in a living system do affect the global behaviour and response of the whole organisms? We search for an answer by arguing that mostly overall features of living systems are emergent properties of organization and regulation defined at the macroscopic level of their morphology and physiological behaviours, and also by showing that in complex living systems self-organization ensures robustness without loss of plasticity, in the sense that perturbations in the interactions properties of its single parts generally do not have damaging consequences on the living form as a whole.
High performance ultrasonic field simulation on complex geometries
NASA Astrophysics Data System (ADS)
Chouh, H.; Rougeron, G.; Chatillon, S.; Iehl, J. C.; Farrugia, J. P.; Ostromoukhov, V.
2016-02-01
Ultrasonic field simulation is a key ingredient for the design of new testing methods as well as a crucial step for NDT inspection simulation. As presented in a previous paper [1], CEA-LIST has worked on the acceleration of these simulations focusing on simple geometries (planar interfaces, isotropic materials). In this context, significant accelerations were achieved on multicore processors and GPUs (Graphics Processing Units), bringing the execution time of realistic computations in the 0.1 s range. In this paper, we present recent works that aim at similar performances on a wider range of configurations. We adapted the physical model used by the CIVA platform to design and implement a new algorithm providing a fast ultrasonic field simulation that yields nearly interactive results for complex cases. The improvements over the CIVA pencil-tracing method include adaptive strategies for pencil subdivisions to achieve a good refinement of the sensor geometry while keeping a reasonable number of ray-tracing operations. Also, interpolation of the times of flight was used to avoid time consuming computations in the impulse response reconstruction stage. To achieve the best performance, our algorithm runs on multi-core superscalar CPUs and uses high performance specialized libraries such as Intel Embree for ray-tracing, Intel MKL for signal processing and Intel TBB for parallelization. We validated the simulation results by comparing them to the ones produced by CIVA on identical test configurations including mono-element and multiple-element transducers, homogeneous, meshed 3D CAD specimens, isotropic and anisotropic materials and wave paths that can involve several interactions with interfaces. We show performance results on complete simulations that achieve computation times in the 1s range.
Meeting on flows of granular materials in complex geometries
Passman, S.L.; Fukushima, E.; Evans, R.E.
1994-11-01
The International Energy Agency Fossil Fuel Multiphase Flow Sciences Agreement has been in effect since 1986. The traditional mechanism for the effort has been information exchange, effected by the inclusion of scientists in annual Executive committee meetings, by exchange of reports and papers, and by visits of scientists to one another`s institutions. In a sequence of informal meetings and at the 1993 Executive committee meeting, held in Pittsburgh, US in March 1994, it was decided that more intensive interactions could be productive. A candidate for such interactions would be specific projects. Each of these would be initiated through a meeting of scientists in which feasibility of the particular project was decided, followed by relatively intense international co-operation in which the work would be done. This is a report of the first of these meetings. Official or unofficial representatives from Canada, italy, japan, mexico, the United Kingdom, and the US met in Albuquerque, New Mexico, US, to consider the subject Flows of Granular Materials in Complex Geometries. Representatives of several other countries expressed interest but were unable to attend this meeting. Sixteen lectures were given on aspects of this topic. It was decided that a co-operative effort was desirable and possible. The most likely candidate for the area of study would be flows in bins and hoppers. Each of the countries wishing to co-operate will pursue funding for its effort. This report contains extended abstracts of the sixteen presentations and a transcription of the final discussion.
Liquid bridges in complex geometries: Equilibrium shape metamorphosis using electrowetting
NASA Astrophysics Data System (ADS)
Baratian, Davood; Cavalli, Andrea; van den Ende, Dirk; Mugele, Frieder
2015-11-01
The equilibrium morphology of liquid drops exposed to geometric constraints can be rather complex. Even for simple geometries, analytical solutions are scarce. We investigate the equilibrium shape and position of liquid drops confined in the wedge between two solid surfaces. Using electrowetting, we control the contact angle and thereby manipulate the shape and the equilibrium position of aqueous drops in ambient oil. In the absence of contact angle hysteresis and buoyancy, we find that the equilibrium shape is given by a truncated sphere, prior to filling the wedge corner, at a position that is determined by the drop volume and the contact angle. At this position, the net force between drop and the surfaces vanishes. The effect of buoyancy gives rise to substantial deviations from this equilibrium configuration which we discuss it as well. We elegantly show how the geometric constraint and electrowetting can be used to position droplets inside a wedge in a controlled way, without mechanical actuation. The Netherlands Organization for Scientific Research (NWO).
Verification of a neutronic code for transient analysis in reactors with Hex-z geometry
Gonzalez-Pintor, S.; Verdu, G.; Ginestar, D.
2012-07-01
Due to the geometry of the fuel bundles, to simulate reactors such as VVER reactors it is necessary to develop methods that can deal with hexagonal prisms as basic elements of the spatial discretization. The main features of a code based on a high order finite element method for the spatial discretization of the neutron diffusion equation and an implicit difference method for the time discretization of this equation are presented and the performance of the code is tested solving the first exercise of the AER transient benchmark. The obtained results are compared with the reference results of the benchmark and with the results provided by PARCS code. (authors)
Raussi, P.; Kainulainen, S.; Kouhia, J.
1995-09-01
There are some 40 reactors based on the VVER design in use. Database available for computer code assessment for VVER reactors is rather limited. Experiments were conducted to study natural circulation behaviour in the PACTEL facility, a medium-scale integral test loop patterned after VVER pressurized water reactors. Flow behaviour over a range of coolant inventories was studied with a small-break experiment. In the small-break experiments, flow stagnation and system repressurization were observed when the water level in the upper plenum fell below the entrances to the hot legs. The cause was attributed to the hot leg loop seals, which are a unique feature of the VVER geometry. At low primary inventories, core cooling was achieved through the boiler-condenser mode. The experiment was simulated using French thermalhydraulic system code CATHARE.
Methods of treating complex space vehicle geometry for charged particle radiation transport
NASA Technical Reports Server (NTRS)
Hill, C. W.
1973-01-01
Current methods of treating complex geometry models for space radiation transport calculations are reviewed. The geometric techniques used in three computer codes are outlined. Evaluations of geometric capability and speed are provided for these codes. Although no code development work is included several suggestions for significantly improving complex geometry codes are offered.
Heterometallic antenna−reactor complexes for photocatalysis
Swearer, Dayne F.; Zhao, Hangqi; Zhou, Linan; Zhang, Chao; Robatjazi, Hossein; Martirez, John Mark P.; Krauter, Caroline M.; Yazdi, Sadegh; McClain, Michael J.; Ringe, Emilie; Carter, Emily A.; Nordlander, Peter; Halas, Naomi J.
2016-01-01
Metallic nanoparticles with strong optically resonant properties behave as nanoscale optical antennas, and have recently shown extraordinary promise as light-driven catalysts. Traditionally, however, heterogeneous catalysis has relied upon weakly light-absorbing metals such as Pd, Pt, Ru, or Rh to lower the activation energy for chemical reactions. Here we show that coupling a plasmonic nanoantenna directly to catalytic nanoparticles enables the light-induced generation of hot carriers within the catalyst nanoparticles, transforming the entire complex into an efficient light-controlled reactive catalyst. In Pd-decorated Al nanocrystals, photocatalytic hydrogen desorption closely follows the antenna-induced local absorption cross-section of the Pd islands, and a supralinear power dependence strongly suggests that hot-carrier-induced desorption occurs at the Pd island surface. When acetylene is present along with hydrogen, the selectivity for photocatalytic ethylene production relative to ethane is strongly enhanced, approaching 40:1. These observations indicate that antenna−reactor complexes may greatly expand possibilities for developing designer photocatalytic substrates. PMID:27444015
Heterometallic antenna-reactor complexes for photocatalysis.
Swearer, Dayne F; Zhao, Hangqi; Zhou, Linan; Zhang, Chao; Robatjazi, Hossein; Martirez, John Mark P; Krauter, Caroline M; Yazdi, Sadegh; McClain, Michael J; Ringe, Emilie; Carter, Emily A; Nordlander, Peter; Halas, Naomi J
2016-08-01
Metallic nanoparticles with strong optically resonant properties behave as nanoscale optical antennas, and have recently shown extraordinary promise as light-driven catalysts. Traditionally, however, heterogeneous catalysis has relied upon weakly light-absorbing metals such as Pd, Pt, Ru, or Rh to lower the activation energy for chemical reactions. Here we show that coupling a plasmonic nanoantenna directly to catalytic nanoparticles enables the light-induced generation of hot carriers within the catalyst nanoparticles, transforming the entire complex into an efficient light-controlled reactive catalyst. In Pd-decorated Al nanocrystals, photocatalytic hydrogen desorption closely follows the antenna-induced local absorption cross-section of the Pd islands, and a supralinear power dependence strongly suggests that hot-carrier-induced desorption occurs at the Pd island surface. When acetylene is present along with hydrogen, the selectivity for photocatalytic ethylene production relative to ethane is strongly enhanced, approaching 40:1. These observations indicate that antenna-reactor complexes may greatly expand possibilities for developing designer photocatalytic substrates. PMID:27444015
SIMULATING BIOCHEMICAL SIGNALING NETWORKS IN COMPLEX MOVING GEOMETRIES.
Strychalski, Wanda; Adalsteinsson, David; Elston, Timothy C
2010-01-01
Signaling networks regulate cellular responses to environmental stimuli through cascades of protein interactions. External signals can trigger cells to polarize and move in a specific direction. During migration, spatially localized activity of proteins is maintained. To investigate the effects of morphological changes on intracellular signaling, we developed a numerical scheme consisting of a cut cell finite volume spatial discretization coupled with level set methods to simulate the resulting advection-reaction-diffusion system. We then apply the method to several biochemical reaction networks in changing geometries. We found that a Turing instability can develop exclusively by cell deformations that maintain constant area. For a Turing system with a geometry-dependent single or double peak solution, simulations in a dynamically changing geometry suggest that a single peak solution is the only stable one, independent of the oscillation frequency. The method is also applied to a model of a signaling network in a migrating fibroblast. PMID:24086102
Samuel E. Bays; Rodolfo M. Ferrer; Michael A. Pope; Benoit Forget; Mehdi Asgari
2008-02-01
The sodium fast reactor is under consideration for consuming the transuranic waste in the spent nuclear fuel generated by light water reactors. This work is concerned with specialized target assemblies for an oxide-fueled sodium fast reactor that are designed exclusively for burning the americium and higher mass actinide component of light water reactor spent nuclear fuel (SNF). The associated gamma and neutron radioactivity, as well as thermal heat, associated with decay of these actinides may significantly complicate fuel handling and fabrication of recycled fast reactor fuel. The objective of using targets is to isolate in a smaller number of assemblies these concentrations of higher actinides, thus reducing the volume of fuel having more rigorous handling requirements or a more complicated fabrication process. This is in contrast to homogeneous recycle where all recycled actinides are distributed among all fuel assemblies. Several heterogeneous core geometries were evaluated to determine the fewest target assemblies required to burn these actinides without violating a set of established fuel performance criteria. The DIF3D/REBUS code from Argonne National Laboratory was used to perform the core physics and accompanying fuel cycle calculations in support of this work. Using the REBUS code, each core design was evaluated at the equilibrium cycle condition.
Overture: Object-Oriented Tools for Application with Complex Geometry
Brown, D.; Henshaw, B.; Quinlan, D.
1999-05-31
The Overture framework is an object-oriented environment for solving partial differential equations in two and three space dimensions. It is a collection of C++ libraries that enables the use of finite difference and finite volume methods at a level that hides the details of the associated data structures. Overture can be used to solve problems in complicated, moving geometries using the method of overlapping grids. It has support for grid generation, difference operators, boundary conditions, data-base access and graphics. Short sample code segments are presented to show the power of this approach.
Equilibrium between Different Coordination Geometries in Oxidovanadium(IV) Complexes
ERIC Educational Resources Information Center
Ugone, Valeria; Garribba, Eugenio; Micera, Giovanni; Sanna, Daniele
2015-01-01
In this laboratory activity, the equilibrium between square pyramidal and octahedral V(IV)O[superscript 2+] complexes is described. We propose a set of experiments to synthesize and characterize two types of V(IV)O[superscript 2+] complexes. The experiment allows great flexibility and may be effectively used at a variety of levels and the activity…
Theory of diffusion-influenced reactions in complex geometries.
Galanti, Marta; Fanelli, Duccio; Traytak, Sergey D; Piazza, Francesco
2016-06-21
Chemical transformations involving the diffusion of reactants and subsequent chemical fixation steps are generally termed "diffusion-influenced reactions" (DIR). Virtually all biochemical processes in living media can be counted among them, together with those occurring in an ever-growing number of emerging nano-technologies. The role of the environment's geometry (obstacles, compartmentalization) and distributed reactivity (competitive reactants, traps) is key in modulating the rate constants of DIRs, and is therefore a prime design parameter. Yet, it is a formidable challenge to build a comprehensive theory that is able to describe the environment's "reactive geometry". Here we show that such a theory can be built by unfolding this many-body problem through addition theorems for special functions. Our method is powerful and general and allows one to study a given DIR reaction occurring in arbitrary "reactive landscapes", made of multiple spherical boundaries of given size and reactivity. Importantly, ready-to-use analytical formulas can be derived easily in most cases. PMID:27241805
Chien-Chih Liu, J.
1993-12-31
The work presented here investigates the phenomenon of shock wave propagation in gas continuous, two-phase media. The motivation for this work stems from the need to understand blast venting consequences in the HYLIFE inertial confinement fusion (ICF) reactor. The HYLIFE concept utilizes lasers or heavy ion beams to rapidly heat and compress D-T targets injected into the center of a reactor chamber. A segmented blanket of falling molten lithium or Li{sub 2}BeF{sub 4} (Flibe) jets encircles the reactor`s central cavity, shielding the reactor structure from radiation damage, absorbing the fusion energy, and breeding more tritium fuel. X-rays from the fusion microexplosion will ablate a thin layer of blanket material from the surfaces which face toward the fusion site. This generates a highly energetic vapor, which mostly coalesces in the central cavity. The blast expansion from the central cavity generates a shock which propagates through the segmented blanket - a complex geometry, gas-continuous two-phase medium. The impulse that the blast gives to the liquid as it vents past, the gas shock on the chamber wall, and ultimately the liquid impact on the wall are all important quantities to the HYLIFE structural designers.
Boundary treatments for 2D elliptic mesh generation in complex geometries
Technology Transfer Automated Retrieval System (TEKTRAN)
This paper presents a boundary treatment method for 2D elliptic mesh generation in complex geometries. Corresponding to Neumann- Dirichlet boundary conditions (sliding boundary conditions), the proposed method aims at achieving orthogonal and smooth nodal distribution along irregular boundaries. In ...
Verification of internal flow analyses in complex 3-D geometries
NASA Astrophysics Data System (ADS)
Choi, S. K.; Buggeln, R. C.
1992-11-01
Analysis of internal flow in advanced rocket propulsion systems is complicated by hardware geometry, high Reynolds numbers, rotation, high frequency phenomena, and near incompressibility. Typical of such a problem is the Space Shuttle Main Engine (SSME) hot gas manifold (HGM). Previous analyses of flow in the SSME HGM have been compared to air flow data and found to be inaccurate with respect to system losses, outer wall static pressures, and transfer duct environments. Such discrepancies could arise from flow measurement methodology, low order algorithms, turbulence modeling, and/or inadequate grid resolution. The objective of this work is to compare internal flow computational analyses to LDV flow measurements for the MSFC HGM pilot model configuration using two grids of different node density in the near wall region. Grids were generated with the EAGLE grid generator and calculations were made with the SRA MINT code. The calculated results were compared with HGM experimental data obtained in the MSFC water flow facility.
A coupled multi-block solution procedure for spray combustion in complex geometries
NASA Technical Reports Server (NTRS)
Chen, Kuo-Huey; Shuen, Jian-Shun
1993-01-01
Turbulent spray-combusting flow in complex geometries is presently treated by a coupled implicit procedure that employs finite-rate chemistry and real gas properties for combustion, as well as the stochastic separated model for spray and a multiblock treatment for complex geometries. Illustrative numerical tests conducted encompass a steady-state nonreacting backward-facing step flow, a premixed single-phase combustion flow, and spray combustion flow in a gas turbine combustor.
Compound complex curves: the authentic geometry of esthetic dentistry.
Scoble, Han O; White, Shane N
2014-06-01
Observers are drawn to the intricate and unpredictable way light reflects off the compound complex curved surfaces seen in nature, art, and industry. Teeth are no exception, containing as they do such detail in their gross anatomy, fine anatomic detail, and surface texture. Compound complex curves are particularly important when engineered materials are used to mimic naturally occurring objects, including prosthetic teeth, and they can provide both authenticity and beauty. The purpose of this article was to describe the nature of compound complex curves, their historical context, and their importance in creating natural-looking prostheses. Classically, such curves have been described by using descriptive qualitative methods or quantitative mathematical methods; now these approaches merge. Natural tooth anatomy contains interlinked features at different levels of scale from gross to fine surface texture detail. These curves should be created appropriately for individual restorative treatments. PMID:24589121
Solar proton exposure of an ICRU sphere within a complex structure Part I: Combinatorial geometry.
Wilson, John W; Slaba, Tony C; Badavi, Francis F; Reddell, Brandon D; Bahadori, Amir A
2016-06-01
The 3DHZETRN code, with improved neutron and light ion (Z≤2) transport procedures, was recently developed and compared to Monte Carlo (MC) simulations using simplified spherical geometries. 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 general combinatorial geometry. A more complex shielding structure with internal parts surrounding a tissue sphere is considered and compared against MC simulations. It is shown that even in the more complex geometry, 3DHZETRN agrees well with the MC codes and maintains a high degree of computational efficiency. PMID:27345203
Solar proton exposure of an ICRU sphere within a complex structure Part I: Combinatorial geometry
NASA Astrophysics Data System (ADS)
Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.
2016-06-01
The 3DHZETRN code, with improved neutron and light ion (Z ≤ 2) transport procedures, was recently developed and compared to Monte Carlo (MC) simulations using simplified spherical geometries. 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 general combinatorial geometry. A more complex shielding structure with internal parts surrounding a tissue sphere is considered and compared against MC simulations. It is shown that even in the more complex geometry, 3DHZETRN agrees well with the MC codes and maintains a high degree of computational efficiency.
Solar Proton Transport within an ICRU Sphere Surrounded by a Complex Shield: Combinatorial Geometry
NASA Technical Reports Server (NTRS)
Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.
2015-01-01
The 3DHZETRN code, with improved neutron and light ion (Z (is) less than 2) transport procedures, was recently developed and compared to Monte Carlo (MC) simulations using simplified spherical geometries. 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 general combinatorial geometry. A more complex shielding structure with internal parts surrounding a tissue sphere is considered and compared against MC simulations. It is shown that even in the more complex geometry, 3DHZETRN agrees well with the MC codes and maintains a high degree of computational efficiency.
NASA Astrophysics Data System (ADS)
Tseng, Chien-Fu; Tsai, Tsung-Yen; Huang, Yen-Hsiu; Lee, Ming-Tsang; Horng, Ray-Hua
2015-12-01
In this study a numerical simulation was carried out to analyze the transport phenomena in a vertical type metal organic chemical vapor deposition (MOCVD) reactor for Gallium Nitride (GaN) growth. The simulated results were compared and validated by experiment. The effects of showerhead design and chamber height are investigated and discussed. It was found that, by properly adjusting the height of the chamber, both the growth rate and film uniformity could be significantly improved. This is attributed to the suppression of the thermal and mass transfer boundary layers by the injection flow of reacting gas mixtures, as well as the confined vertical vortices caused by the geometry of the reduced space. However, inappropriate design of the distance between the showerhead and the susceptor can result in uneven distribution of the organic source in the vicinity of the substrate surface resulting in an uneven growth rate of the GaN film. Consequently, there exists an optimal chamber height that will give the best growth rate and uniformity to the GaN film as discussed in this study. This study provides comprehensive insight into the transport phenomena of GaN growth that includes coupled heat and mass transfer as well as chemical reactions. The results provide important information in a succinct format and enable decisions to be made about the showerhead and the geometrical design and size of a vertical MOCVD reactor.
The hidden geometry of complex, network-driven contagion phenomena.
Brockmann, Dirk; Helbing, Dirk
2013-12-13
The global spread of epidemics, rumors, opinions, and innovations are complex, network-driven dynamic processes. The combined multiscale nature and intrinsic heterogeneity of the underlying networks make it difficult to develop an intuitive understanding of these processes, to distinguish relevant from peripheral factors, to predict their time course, and to locate their origin. However, we show that complex spatiotemporal patterns can be reduced to surprisingly simple, homogeneous wave propagation patterns, if conventional geographic distance is replaced by a probabilistically motivated effective distance. In the context of global, air-traffic-mediated epidemics, we show that effective distance reliably predicts disease arrival times. Even if epidemiological parameters are unknown, the method can still deliver relative arrival times. The approach can also identify the spatial origin of spreading processes and successfully be applied to data of the worldwide 2009 H1N1 influenza pandemic and 2003 SARS epidemic. PMID:24337289
Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study
Mukhopadhyay, S.; Ramasesha, S.; Pandey, Ravindra; Das, Puspendu K.
2011-01-28
In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of such complexes is manifested by the presence of a broad absorption maximum in the visible range of the spectrum where neither the donor nor the acceptor absorbs. The appearance of this visible band is due to CT interactions, which result in strong NLO responses. We have employed the semiempirical intermediate neglect of differential overlap (INDO/S) Hamiltonian to calculate the energy levels of these CT complexes using single and double configuration interaction (SDCI). The solvent effects are taken into account by using the self-consistent reaction field (SCRF) scheme. The geometry of the complex is obtained by exploring different relative molecular geometries by rotating the acceptor with respect to the fixed donor about three different axes. The theoretical geometry that best fits the experimental energy gaps, {beta}{sub HRS} and macroscopic depolarization ratios is taken to be the most probable geometry of the complex. Our studies show that the most probable geometry of these complexes in solution is the parallel displaced structure with a significant twist in some cases.
Carlsson, Johan; Tucek, Kamil; Wider, Hartmut
2006-07-01
This paper concerns two independent safety investigations on critical and sub-critical heavy liquid metal cooled fast reactors using simple flow paths. The first investigation applies to locating the steam generators in the risers instead of the down-comers of a simple flow path designed sub-critical reactor of 600 MW{sub th} power. This was compared to a similar design, but with the steam generators located in the downcomers. The transients investigated were Total-Loss-of-Power and unprotected Loss-Of-Flow. It is shown that this reactor peaks at 1041 K after 29 hours during a Total-Loss-Of-Power accident. The difference between locating the steam generators in the risers and the downcomers is insignificant for this accident type. During an unprotected Loss-Of-Flow accident at full power, the core outlet temperature stabilizes at 1010 K, which is 337 K above nominal outlet temperature. The second investigation concerns a 1426 MW{sub th} critical reactor where the influence of the core height versus the core outlet temperature is studied during an unprotected Loss-Of-Flow and Total-Loss-Of-Power accident. A pancake type core geometry of 1.0 m height and 5.8 m diameter, is compared to a compact core of 2 m height and 4.5 m diameter. Moderators, like BeO and hydrides, and their influence on safety coefficients and burnup swings are also presented. Both cores incinerate transuranics from spent LWR fuel with minor actinide fraction of 5%. We show that LFRs can be designed both to breed and burn transuranics from LWRs. It is shown that the hydrides lead to the most favorable reactivity feedbacks, but the poorest reactivity swing. The computational fluid dynamics code STAR-CD was used for all thermal hydraulic calculations, and the MCNP and MCB for neutronics, and burn-up calculations. (authors)
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.
The geometry of chaotic dynamics — a complex network perspective
NASA Astrophysics Data System (ADS)
Donner, R. V.; Heitzig, J.; Donges, J. F.; Zou, Y.; Marwan, N.; Kurths, J.
2011-12-01
Recently, several complex network approaches to time series analysis have been developed and applied to study a wide range of model systems as well as real-world data, e.g., geophysical or financial time series. Among these techniques, recurrence-based concepts and prominently ɛ-recurrence networks, most faithfully represent the geometrical fine structure of the attractors underlying chaotic (and less interestingly non-chaotic) time series. In this paper we demonstrate that the well known graph theoretical properties local clustering coefficient and global (network) transitivity can meaningfully be exploited to define two new local and two new global measures of dimension in phase space: local upper and lower clustering dimension as well as global upper and lower transitivity dimension. Rigorous analytical as well as numerical results for self-similar sets and simple chaotic model systems suggest that these measures are well-behaved in most non-pathological situations and that they can be estimated reasonably well using ɛ-recurrence networks constructed from relatively short time series. Moreover, we study the relationship between clustering and transitivity dimensions on the one hand, and traditional measures like pointwise dimension or local Lyapunov dimension on the other hand. We also provide further evidence that the local clustering coefficients, or equivalently the local clustering dimensions, are useful for identifying unstable periodic orbits and other dynamically invariant objects from time series. Our results demonstrate that ɛ-recurrence networks exhibit an important link between dynamical systems and graph theory.
Acoustic scattering from phononic crystals with complex geometry.
Kulpe, Jason A; Sabra, Karim G; Leamy, Michael J
2016-05-01
This work introduces a formalism for computing external acoustic scattering from phononic crystals (PCs) with arbitrary exterior shape using a Bloch wave expansion technique coupled with the Helmholtz-Kirchhoff integral (HKI). Similar to a Kirchhoff approximation, a geometrically complex PC's surface is broken into a set of facets in which the scattering from each facet is calculated as if it was a semi-infinite plane interface in the short wavelength limit. When excited by incident radiation, these facets introduce wave modes into the interior of the PC. Incorporation of these modes in the HKI, summed over all facets, then determines the externally scattered acoustic field. In particular, for frequencies in a complete bandgap (the usual operating frequency regime of many PC-based devices and the requisite operating regime of the presented theory), no need exists to solve for internal reflections from oppositely facing edges and, thus, the total scattered field can be computed without the need to consider internal multiple scattering. Several numerical examples are provided to verify the presented approach. Both harmonic and transient results are considered for spherical and bean-shaped PCs, each containing over 100 000 inclusions. This facet formalism is validated by comparison to an existing self-consistent scattering technique. PMID:27250192
XAFS study of copper(II) diethylenetriamine complexes having different coordination geometries
NASA Astrophysics Data System (ADS)
Gaur, A.; Klysubun, W.; Joshi, S. K.; Soni, Balram; Shrivastava, B. D.; Prasad, J.; Srivastava, K.
2016-05-01
XAFS of three Cu(II) diethylenetriamine complexes (in crystalline form) having different coordination geometries have been investigated. First complex has distorted tetragonal pyramidal, second has distorted square planar and third has distorted square pyramidal geometry. The difference in coordination geometries has been inferred from the differences in pre-edge peak, rising part of edge and in shape of white line, which are seen clearly in the derivative XANES spectra. The distortion in geometry has been correlated with the intensity of peaks in derivative spectra. These inferences have been corroborated from EXAFS analysis where the different paths have been used in the theoretical fits in R space to show contributions of different scatterers at different distances.
Titanium "constrained geometry" complexes with pendant arene groups.
Dureen, Meghan A; Brown, Christopher C; Morton, Jason G M; Stephan, Douglas W
2011-03-28
The synthesis of the proligands C(5)Me(4)HSiMe(2)N(H)R) (R = CMe(2)Ph 1, 2-C(6)H(4)Ph 2) was accomplished via a straightforward salt metathesis reaction of the appropriate lithium amide and ClSiMe(2)(C(5)Me(5)H). Generation of the dilithio salt and reaction with TiCl(3)·(THF)(3) followed by oxidation gave C(5)Me(4)SiMe(2)N(C(6)H(4)Ph)TiCl(2) (3) in low yield. In contrast, deprotonation of 1 and 2 and reaction with (Me(2)N)(2)TiCl(2) afforded C(5)Me(4)(SiMe(2)NR)Ti(NMe(2))(2) (R = CMe(2)Ph 4, 2-C(6)H(4)Ph 5), respectively, in good yields Treatment with MeI gave the analogs C(5)Me(4)(SiMe(2)NR)TiI(2) (R = CMe(2)Ph 6, 2-C(6)H(4)Ph 7). Reduction of 7 with potassium graphite afforded C(5)Me(4)(SiMe(2)NC(6)H(4)Ph)Ti 8. Treatment of 6 and 7 with MeMgBr afforded C(5)Me(4)(SiMe(2)NR)TiMe(2) (R = CMe(2)Ph 9, 2-C(6)H(4)Ph 10). Complexes 9 and 10 in combination with the activator [Ph(3)C][B(C(6)F(5))(4)] catalyzed the polymerization of styrene and ethylene. Copolymerization was also investigated. While the catalyst derived from 10 showed poor activity, compound 9 showed markedly higher activity than 10 and (C(5)Me(4))SiMe(2)(NtBu)]TiMe(2). PMID:21298170
Coil Designs for Novel Magnetic Geometries to Cure the Divertor Heat Flux Problem for Reactors
NASA Astrophysics Data System (ADS)
Pekker, M.; Valanju, P.; Kotschenreuther, M.; Wiley, J. C.; Strickler, D.
2004-11-01
Coil designs are developed for novel magnetic divertor geometries with a second axi-symmetric x-point and flux expansion region along the separatrix. Adjacent posters describe how these lead to spreading of heat flux and the possibility of stable, complete detachment to overcome serious physics and engineering problems in reactors. The principal feasibility issue is creating, with simple coils, additional X-points on the separatrix without extensively deforming the magnetic field in the main plasma. For the spherical tokamak NSTX, we show that adding one or two poloidal coils suffices to create a divergent flux at the divertor, i.e., a new x-point. The currents and forces for the extra coils are small. We also modify ARIES ST design to show reactor feasibility. Optimized coil designs for PEGASUS, ARIES RS/AT, and a modular ITER retrofit are also being developed. For our calculations we used self consistent code FBEQ, which was used to design NSTX. We also use NCSX tools for optimization of designs with competing physics and engineering constraints.
NASA Astrophysics Data System (ADS)
Díaz Lantada, Andrés; de Blas Romero, Adrián; Chacón Tanarro, Enrique
2016-06-01
In our work we present the complete development process of geometrically complex micro-vascular shape-memory polymer actuators. The complex geometries and three-dimensional networks are designed by means of computer aided design resources. Manufacture is accomplished, in a single step, by means of laser stereolithography, directly from the computer-aided design files with the three dimensional geometries of the different actuators under development. To our knowledge, laser stereolithography is applied here for the first time to the development of shape memory polymer devices with complex geometries and inner micro-vasculatures for their activation using a thermal fluid. Final testing of the developed actuators helps to validate the approach and to put forward some present challenges.
Transport and mixing of a volume of fluid in a complex geometry
NASA Astrophysics Data System (ADS)
Gavelli, Filippo
This work presents the results of the experimental investigation of an entire sequence of events, leading to an unwanted injection of boron-depleted water into the core of a PWR. The study is subdivided into three tasks: the generation of a dilute volume in the primary system, its transport to the core, and the mixing encountered along the path. Experiments conducted at the University of Maryland (UM) facility show that, during a Small-Break LOCA transient, volumes of dilute coolant are segregated in the system, by means of phase-separating energy transport from the core to the steam generators (Boiler Condenser Mode). Two motion-initiating mechanisms are considered: the resumption of natural circulation during the recovery of the primary liquid inventory, and the reactor coolant pump startup under BCM conditions. During the inventory recovery, various phenomena are observed, that contribute to the mixing of the dilute volumes prior to the resumption of flow. The pump activation, instead, occurs in a stagnant system, therefore, no mixing of the unborated liquid has occurred. Since an unmixed slug has the potential for a larger reactivity excursion than a partially mixed one, the pump-initiated flow resumption represents the worst-case scenario. The impulse - response method is applied, for the first time, to the problem of mixing in the downcomer. This allows to express the mixing in terms of two parameters, the dispersion number and the residence time, characteristics of the flow distribution in the complex annular geometry. Other important results are obtained from the analysis of the experimental data with this procedure. It is shown that the turbulence generated by the pump impeller has a significant impact on the overall mixing. Also, the geometric discontinuities in the downcomer (in particular, the gap enlargement below the cold leg elevation) are shown to be the cause of vortex structures that highly enhance the mixing process.
Numerical simulations of cell interactions under shear flows in complex geometries
NASA Astrophysics Data System (ADS)
Peng, Gaozhu
2005-11-01
The receptor-mediated leukocyte adhesion and rolling on endothelium under shear flows are of crucial importance in governing a range of cell functions: inflammatory response, lymphocyte homing, and sickle cell vascular occlusion. In vivo, an endothelium-lined blood vessel lumen has a non-flat irregular complex geometry presented to blood flows, and adherent leukocytes can lead to further geometry complexity. This geometry factor can have a prominent impact on the mechanics and hemodynamics of cell interactions and adhesions in high endothelial venules, non-uniform capillaries and post-capillary expansions to name a few. In this work, a ghost-cell immerse boundary/front tracking method is presented to examine the physiological role of the blood vessel geometry in microcirculation. Motions of deformable blood cells are computed via a multiphase front tracking method. Boundary conditions for arbitrary geometries are enforced through a high-order ghost cell immersed boundary method. The current method is validated and used to explore the potential roles of vessel geometry in modulating hemodynamics and kinetics of 2d/3d cell interactions, in particular leukocyte adhesion and accumulation.
a Simple Algorithm to Enforce Dirichlet Boundary Conditions in Complex Geometries
NASA Astrophysics Data System (ADS)
Huber, Christian; Dufek, Josef; Chopard, Bastien
We present a new algorithm to implement Dirichlet boundary conditions for diffusive processes in arbitrarily complex geometries. In this approach, the boundary conditions around the diffusing object is replaced by the fictitious phase transition of a pure substance where the energy cost of the phase transition largely overwhelms the amount of energy stored in the system. The computing cost of this treatment of the boundary condition is independent of the topology of the boundary. Moreover, the implementation of this new approach is straightforward and follows naturally from enthalpy-based numerical methods. This algorithm is compatible with a wide variety of discretization methods, finite differences, finite volume, lattice Boltzmann methods and finite elements, to cite a few. We show, here, using both lattice Boltzmann and finite-volume methods that our model is in excellent agreement with analytical solutions for high symmetry geometries. We also illustrate the advantages of the algorithm to handle more complex geometries.
Cobalt(II) complex with new terpyridine ligand: An ab initio geometry optimization investigation
NASA Astrophysics Data System (ADS)
Ciesielski, Artur; Gorczyński, Adam; Jankowski, Piotr; Kubicki, Maciej; Patroniak, Violetta
2010-06-01
Structural parameters of a complex formed between Co(II), and a terpyridine ligand were investigated using the unrestricted Becke three-parameter hybrid exchange functional combined with the Lee-Yang-Parr correlation functional (B3LYP) with the LANL2DZ, 6-31G(d,p), and 6-31G++(d,p) basis sets applied for geometry optimizations. The computations reveal that frequently used methods, which take into consideration primary and secondary interactions, can often be efficient in optimizing structural geometries of systems based on organic molecules and transition-metal ions.
Metric Projective Geometry, BGG Detour Complexes and Partially Massless Gauge Theories
NASA Astrophysics Data System (ADS)
Gover, A. Rod; Latini, Emanuele; Waldron, Andrew
2015-11-01
A projective geometry is an equivalence class of torsion free connections sharing the same unparametrised geodesics; this is a basic structure for understanding physical systems. Metric projective geometry is concerned with the interaction of projective and pseudo-Riemannian geometry. We show that the BGG machinery of projective geometry combines with structures known as Yang-Mills detour complexes to produce a general tool for generating invariant pseudo-Riemannian gauge theories. This produces (detour) complexes of differential operators corresponding to gauge invariances and dynamics. We show, as an application, that curved versions of these sequences give geometric characterizations of the obstructions to propagation of higher spins in Einstein spaces. Further, we show that projective BGG detour complexes generate both gauge invariances and gauge invariant constraint systems for partially massless models: the input for this machinery is a projectively invariant gauge operator corresponding to the first operator of a certain BGG sequence. We also connect this technology to the log-radial reduction method and extend the latter to Einstein backgrounds.
Extension of RAPTOR-M3G to r-θ-z Geometry for Use in Reactor Dosimetry Applications
NASA Astrophysics Data System (ADS)
Hunter, Melissa A.; Longoni, Gianluca; Anderson, Stanwood L.
2009-08-01
The RAPTOR-M3G (RApid Parallel Transport Of Radiation - Multiple 3-D Geometries) is a new deterministic radiation transport code that was originally developed for x-y-z geometry. The development of the r-θ-z version of RAPTOR-M3G and its application to determine ex-vessel neutron dosimetry responses in the cavity of a typical 2-loop pressurized water reactor is presented. The neutron dosimetry responses determined from RAPTOR-M3G and TORT 3-D r-θ-z calculations are compared to actual measured responses.
Surprising Coordination Geometry Differences in Ce(IV)- and Pu(IV)-Maltol Complexes
Lawrence Berkeley National Laboratory; Raymond, Kenneth; Szigethy, Geza; Xu, Jide; Gorden, Anne E.V.; Teat, Simon J.; Shuh, David K.; Raymond, Kenneth N.
2008-02-12
As part of a study to characterize the detailed coordination behavior of Pu(IV), single crystal X-ray diffraction structures have been determined for Pu(IV) and Ce(IV) complexes with the naturally-occurring ligand maltol (3-hydroxy-2-methyl-pyran-4-one) and its derivative bromomaltol (5-bromo-3-hydroxy-2-methyl-pyran-4-one). Although Ce(IV) is generally accepted as a structural analog for Pu(IV), and the maltol complexes of these two metals are isostructural, the corresponding bromomaltol complexes are strikingly different with respect to ligand orientation about the metal ion: All complexes exhibit trigonal dodecahedral coordination geometry but the Ce(IV)-bromomaltol complex displays an uncommon ligand arrangement not mirrored in the Pu(IV) complex, although the two metal species are generally accepted to be structural analogs.
XAFS study of copper(II) complexes with square planar and square pyramidal coordination geometries
NASA Astrophysics Data System (ADS)
Gaur, A.; Klysubun, W.; Nitin Nair, N.; Shrivastava, B. D.; Prasad, J.; Srivastava, K.
2016-08-01
X-ray absorption fine structure of six Cu(II) complexes, Cu2(Clna)4 2H2O (1), Cu2(ac)4 2H2O (2), Cu2(phac)4 (pyz) (3), Cu2(bpy)2(na)2 H2O (ClO4) (4), Cu2(teen)4(OH)2(ClO4)2 (5) and Cu2(tmen)4(OH)2(ClO4)2 (6) (where ac, phac, pyz, bpy, na, teen, tmen = acetate, phenyl acetate, pyrazole, bipyridine, nicotinic acid, tetraethyethylenediamine, tetramethylethylenediamine, respectively), which were supposed to have square pyramidal and square planar coordination geometries have been investigated. The differences observed in the X-ray absorption near edge structure (XANES) features of the standard compounds having four, five and six coordination geometry points towards presence of square planar and square pyramidal geometry around Cu centre in the studied complexes. The presence of intense pre-edge feature in the spectra of four complexes, 1-4, indicates square pyramidal coordination. Another important XANES feature, present in complexes 5 and 6, is prominent shoulder in the rising part of edge whose intensity decreases in the presence of axial ligands and thus indicates four coordination in these complexes. Ab initio calculations were carried out for square planar and square pyramidal Cu centres to observe the variation of 4p density of states in the presence and absence of axial ligands. To determine the number and distance of scattering atoms around Cu centre in the complexes, EXAFS analysis has been done using the paths obtained from Cu(II) oxide model and an axial Cu-O path from model of a square pyramidal complex. The results obtained from EXAFS analysis have been reported which confirmed the inference drawn from XANES features. Thus, it has been shown that these paths from model of a standard compound can be used to determine the structural parameters for complexes having unknown structure.
Subramanian, K R; Thubrikar, M J; Fowler, B; Mostafavi, M T; Funk, M W
2000-01-01
We present a technique that accurately reconstructs complex three dimensional blood vessel geometry from 2D intravascular ultrasound (IVUS) images. Biplane x-ray fluoroscopy is used to image the ultrasound catheter tip at a few key points along its path as the catheter is pulled through the blood vessel. An interpolating spline describes the continuous catheter path. The IVUS images are located orthogonal to the path, resulting in a non-uniform structured scalar volume of echo densities. Isocontour surfaces are used to view the vessel geometry, while transparency and clipping enable interactive exploration of interior structures. The two geometries studied are a bovine artery vascular graft having U-shape and a constriction, and a canine carotid artery having multiple branches and a constriction. Accuracy of the reconstructions is established by comparing the reconstructions to (1) silicone moulds of the vessel interior, (2) biplane x-ray images, and (3) the original echo images. Excellent shape and geometry correspondence was observed in both geometries. Quantitative measurements made at key locations of the 3D reconstructions also were in good agreement with those made in silicone moulds. The proposed technique is easily adoptable in clinical practice, since it uses x-rays with minimal exposure and existing IVUS technology. PMID:11105284
Groundwater Storage Dynamics in High Elevation Meadows Affected By Complex Aquifer Geometry
NASA Astrophysics Data System (ADS)
Ciruzzi, D.; Lowry, C.
2014-12-01
The Sierra Nevada represents a cascading hydrologic cycle where snowpack, meadow aquifers, and streams are all hydrologically connected. Monitoring the water balance within high elevation meadows is vital in order to effectively quantify watershed scale storage dynamics, which support meadow ecological communities as well as downstream users. In this case, much of the San Francisco, CA water supply originates from the seasonally released snowmelt from high elevation meadows to downstream reservoirs. In previous studies of high elevation meadows, the water mass balance was closed under the assumption that the meadow sediment was spatially uniform in thickness. Here, complex aquifer geometry was identified in Tuolumne Meadows, CA from a high-resolution ground-penetrating radar survey. This new geometry was compared to the previous geologic model of high elevation meadow aquifers using numerical models simulating both current and future snowmelt scenarios. In addition, the impact of variability in meadow sediment and slope were evaluated to quantify storage properties of representative Sierra Nevada meadow types. Results demonstrate that the previous aquifer geometry model significantly overestimates both the spatial and temporal volumetric storage and release of groundwater to streams. These implications are noteworthy for ecosystem restoration and water supply strategies that aim to rectify water supply to and from these meadows especially when considering drought scenarios. In order to move forward and effectively and efficiently monitor the seasonal volume of water stored within the Sierra Nevada, complex aquifer geometry within high elevation meadows must be considered.
NASA Astrophysics Data System (ADS)
Vyawahare, Vishwesh A.; Nataraj, P. S. V.
2013-07-01
In this paper, we report the development and analysis of some novel versions and approximations of the fractional-order (FO) point reactor kinetics model for a nuclear reactor with slab geometry. A systematic development of the FO Inhour equation, Inverse FO point reactor kinetics model, and fractional-order versions of the constant delayed neutron rate approximation model and prompt jump approximation model is presented for the first time (for both one delayed group and six delayed groups). These models evolve from the FO point reactor kinetics model, which has been derived from the FO Neutron Telegraph Equation for the neutron transport considering the subdiffusive neutron transport. Various observations and the analysis results are reported and the corresponding justifications are addressed using the subdiffusive framework for the neutron transport. The FO Inhour equation is found out to be a pseudo-polynomial with its degree depending on the order of the fractional derivative in the FO model. The inverse FO point reactor kinetics model is derived and used to find the reactivity variation required to achieve exponential and sinusoidal power variation in the core. The situation of sudden insertion of negative reactivity is analyzed using the FO constant delayed neutron rate approximation. Use of FO model for representing the prompt jump in reactor power is advocated on the basis of subdiffusion. Comparison with the respective integer-order models is carried out for the practical data. Also, it has been shown analytically that integer-order models are a special case of FO models when the order of time-derivative is one. Development of these FO models plays a crucial role in reactor theory and operation as it is the first step towards achieving the FO control-oriented model for a nuclear reactor. The results presented here form an important step in the efforts to establish a step-by-step and systematic theory for the FO modeling of a nuclear reactor.
Cartesian grid simulations of gas-solids flow systems with complex geometry
Dietiker, Jean-Francois; Li, Tingwen; Garg, Rahul; Shahnam, Mehrdad
2013-02-01
Complex geometries encountered in many applications of gas–solids flow need special treatment in most legacy multiphase flow solvers with Cartesian numerical grid. This paper briefly outlines the implementation of a cut cell technique in the open-source multiphase flow solver—MFIX for accurate representation of complex geometries. Specifically, applications of the Cartesian cut cell method to different gas–solids fluidization systems including a small scale bubbling fluidized bed with submerged tube bundle and a complete pilot-scale circulating fluidized bed will be presented. In addition to qualitative predictions on the general flow behaviors inside each system, quantitative comparison with the available experimental data will be presented. Furthermore, some results on extending the current cut-cell technique to Lagrangian–Eulerian simulations will be presented.
Two-Dimensional x-y and r-z Geometry Multigroup Transport Code System for Large Toroidal Reactors.
Energy Science and Technology Software Center (ESTSC)
1980-06-16
Version: 00 Although TRIDENT-CTR is a follow-on code to TRIDENT, it has incorporated several features that make it significantly different. It can handle a wide range of irregular geometric domains in both x-y and r-z geometries. However, it was principally designed to solve shielding and blanket problems for large toroidal reactors. TRIDENT-CTR is a two-dimensional, x-y and r-z geometry, multigroup, neutral particle transport code. The use of triangular finite elements gives it the geometric flexibilitymore » to cope with the nonorthogonal shapes of many toroidal designs. The code is capable of handling a wide variety of problems having irregular domains in both x-y and r-z geometries.« less
Jiao, Xiangmin; Einstein, Daniel R.; Dyedov, Volodymyr; Carson, James P.
2009-09-01
Fast and accurate reconstruction of imaging-derived geometries and subsequent quality mesh generation for biomedical computation are enabling technologies for both clinical and research simulations. Often, the transformation of image to mesh is the rate-limiting step, requiring arduous manual manipulations. A challenging part of this process is the introduction of computable, orthogonal boundary patches, namely the outlets, into treed structures, such as vasculature, arterial or airway trees. Herein, we present efficient and robust algorithms for automatically identifying and truncating the outlets for complex biomedical geometries. Our approach is based on a conceptual decomposition of objects into three different types of local structures, including tips, segments, and branches, where the tips determine the outlets. We define the tips by introducing a novel geometric concept called the average interior center of curvature (AICC), and identify those that are physically stable and numerically noise resistant through successive inflation and deflation tests. We compute well-defined orthogonal planes, which truncate the tips into outlets. The rims of the outlets are then connected into curves, and the outlets are then closed using Delaunay triangulation with the curves as the boundary constraints. Our approach is efficient, with near linear time complexity. We illustrate the effectiveness and robustness of our approach with a variety of complex lung and coronary artery geometries.
McGarry, Conor K.; Chinneck, Candice D.; O'Toole, Monica M.; O'Sullivan, Joe M; Prise, Kevin M.; Hounsell, Alan R.
2011-04-15
Purpose: The aim of this study is to compare the sensitivity of different metrics to detect differences in complexity of intensity modulated radiation therapy (IMRT) plans following upgrades, changes to planning parameters, and patient geometry. Correlations between complexity metrics are also assessed. Method: A program was developed to calculate a series of metrics used to describe the complexity of IMRT fields using monitor units (MUs) and multileaf collimator files: Modulation index (MI), modulation complexity score (MCS), and plan intensity map variation (PIMV). Each metric, including the MUs, was used to assess changes in beam complexity for six prostate patients, following upgrades in the inverse planning optimization software designed to incorporate direct aperture optimization (DAO). All beams were delivered to a 2D ionization chamber array and compared to those calculated using gamma analysis. Each complexity metric was then calculated for all beams, on a different set of six prostate IMRT patients, to assess differences between plans calculated using different minimum field sizes and different maximum segment numbers. Different geometries, including CShape, prostate, and head and neck phantoms, were also assessed using the metrics. Correlations between complexity metrics were calculated for 20 prostate IMRT patients. Results: MU, MCS, MI, and PIMV could all detect reduced complexity following an upgrade to the optimization leaf sequencer, although only MI and MCS could detect a reduction in complexity when one-step optimization (DAO) was employed rather than two-step optimization. All metrics detected a reduction in complexity when the minimum field size was increased from 1 to 4 cm and all apart from PIMV detected reduced complexity when the number of segments was significantly reduced. All metrics apart from MI showed differences in complexity depending on the treatment site. Significant correlations exist between all metrics apart from MI and PIMV for
Biondo, Elliott D; Ibrahim, Ahmad M; Mosher, Scott W; Grove, Robert E
2015-01-01
Detailed radiation transport calculations are necessary for many aspects of the design of fusion energy systems (FES) such as ensuring occupational safety, assessing the activation of system components for waste disposal, and maintaining cryogenic temperatures within superconducting magnets. Hybrid Monte Carlo (MC)/deterministic techniques are necessary for this analysis because FES are large, heavily shielded, and contain streaming paths that can only be resolved with MC. The tremendous complexity of FES necessitates the use of CAD geometry for design and analysis. Previous ITER analysis has required the translation of CAD geometry to MCNP5 form in order to use the AutomateD VAriaNce reducTion Generator (ADVANTG) for hybrid MC/deterministic transport. In this work, ADVANTG was modified to support CAD geometry, allowing hybrid (MC)/deterministic transport to be done automatically and eliminating the need for this translation step. This was done by adding a new ray tracing routine to ADVANTG for CAD geometries using the Direct Accelerated Geometry Monte Carlo (DAGMC) software library. This new capability is demonstrated with a prompt dose rate calculation for an ITER computational benchmark problem using both the Consistent Adjoint Driven Importance Sampling (CADIS) method an the Forward Weighted (FW)-CADIS method. The variance reduction parameters produced by ADVANTG are shown to be the same using CAD geometry and standard MCNP5 geometry. Significant speedups were observed for both neutrons (as high as a factor of 7.1) and photons (as high as a factor of 59.6).
Jiao, Xiangmin; Einstein, Daniel R.; Dyedov, Vladimir; Carson, James P.
2009-01-01
Efficient and accurate reconstruction of imaging-derived geometries and subsequent quality mesh generation are enabling technologies for both clinical and research simulations. A challenging part of this process is the introduction of computable, orthogonal boundary patches, namely the outlets, into treed structures, such as vasculature, arterial or airway trees. We present efficient and robust algorithms for automatically identifying and truncating the outlets for complex geometries. Our approach is based on a conceptual decomposition of objects into tips, segments, and branches, where the tips determine the outlets. We define the tips by introducing a novel concept called the average interior center of curvature (AICC) and identify the tips that are stable and noise resistant. We compute well-defined orthogonal planes, which truncate the tips into outlets. The rims of the outlets are connected into curves, and the outlets are then closed using Delaunay triangulation. We illustrate the effectiveness and robustness of our approach with a variety of complex lung and coronary artery geometries. PMID:19526263
Jiao, Xiangmin; Einstein, Daniel R; Dyedov, Vladimir; Carson, James P
2009-09-01
Efficient and accurate reconstruction of imaging-derived geometries and subsequent quality mesh generation are enabling technologies for both clinical and research simulations. A challenging part of this process is the introduction of computable, orthogonal boundary patches, namely, the outlets, into treed structures, such as vasculature, arterial or airway trees. We present efficient and robust algorithms for automatically identifying and truncating the outlets for complex geometries. Our approach is based on a conceptual decomposition of objects into tips, segments, and branches, where the tips determine the outlets. We define the tips by introducing a novel concept called the average interior center of curvature and identify the tips that are stable and noise resistant. We compute well-defined orthogonal planes, which truncate the tips into outlets. The rims of the outlets are connected into curves, and the outlets are then closed using Delaunay triangulation. We illustrate the effectiveness and robustness of our approach with a variety of complex lung and coronary artery geometries. PMID:19526263
NASA Astrophysics Data System (ADS)
Zhang, Yong; Kim, Yong-Jun; Yi, Hong-Liang; Xie, Ming; Tan, He-Ping
2016-08-01
The natural element method (NEM) is extended to solve the polarized radiative transfer problem in a two-dimensional scattering medium with complex geometries, in which the angular space is discretized by the discrete-ordinates approach, and the spatial discretization is conducted by the Galerkin weighted residuals approach. The Laplace interpolation scheme is adopted to obtain the shape functions used in the Galerkin weighted residuals approach. The NEM solution to the vector radiative transfer in a square enclosure filled with a Mie scattering medium is first examined to validate our program. We then study the polarized radiative transfer in two kinds of geometries filled with scattering medium which is equivalent to a suspension of latex spheres in water. Three sizes of spheres are considered. The results for non-dimensional polarized radiative flux along the boundaries and the angular distributions of the Stokes vector at specific positions are presented and discussed. For the complex geometry bounded by the square and circular object, numerical solutions are presented for the cases both with Lambertian (diffuse) reflection and with Fresnel reflection. Some interesting phenomenon are found and analyzed.
The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory
NASA Astrophysics Data System (ADS)
Rydberg, Patrik; Olsen, Lars
2009-08-01
Iron porphyrin complexes are cofactors in many important proteins such as cytochromes P450, hemoglobin, heme peroxidases, etc. Many computational studies on these systems have been done over the past decade. In this study, the performance of some of the most commonly used density functional theory functionals is evaluated with regard to how they reproduce experimental structures. Seven different functionals (BP86, PBE, PBE0, TPSS, TPSSH, B3LYP, and B97-D) are used to study eight different iron porphyrin complexes. The results show that the TPSSH, PBE0, and TPSS functionals give the best results (absolute bond distance deviations of 0.015-0.016 Å), but the geometries are well-reproduced by all functionals except B3LYP. We also test four different basis sets of double-ζ quality, and we find that a combination of double-ζ basis set of Schäfer et al. on the iron atom and the 6-31G* basis set on the other atoms performs best. Finally, we remove the porphyrin side chains and increase the basis set size systematically to see if this affects the results. We show that basis sets larger than double-ζ quality are not necessary to get accurate geometries, and nonaromatic side chains do not affect the geometries.
2012-01-01
Background Experiments in silico using stochastic reaction-diffusion models have emerged as an important tool in molecular systems biology. Designing computational software for such applications poses several challenges. Firstly, realistic lattice-based modeling for biological applications requires a consistent way of handling complex geometries, including curved inner- and outer boundaries. Secondly, spatiotemporal stochastic simulations are computationally expensive due to the fast time scales of individual reaction- and diffusion events when compared to the biological phenomena of actual interest. We therefore argue that simulation software needs to be both computationally efficient, employing sophisticated algorithms, yet in the same time flexible in order to meet present and future needs of increasingly complex biological modeling. Results We have developed URDME, a flexible software framework for general stochastic reaction-transport modeling and simulation. URDME uses Unstructured triangular and tetrahedral meshes to resolve general geometries, and relies on the Reaction-Diffusion Master Equation formalism to model the processes under study. An interface to a mature geometry and mesh handling external software (Comsol Multiphysics) provides for a stable and interactive environment for model construction. The core simulation routines are logically separated from the model building interface and written in a low-level language for computational efficiency. The connection to the geometry handling software is realized via a Matlab interface which facilitates script computing, data management, and post-processing. For practitioners, the software therefore behaves much as an interactive Matlab toolbox. At the same time, it is possible to modify and extend URDME with newly developed simulation routines. Since the overall design effectively hides the complexity of managing the geometry and meshes, this means that newly developed methods may be tested in a realistic
NASA Astrophysics Data System (ADS)
Coetzee, André; Kisters, Alexander
2016-05-01
Dolerites in the Karoo Basin of South Africa commonly represent kilometre-scale, interconnected saucer-shaped structures that consist of inner sills, bounded by inclined sheets connected to stratigraphically higher outer sills. Based on information from over 3000 boreholes and mining operations extending over an area of ca. 500 km2 and covering a > 3 km vertical section from Karoo strata into underlying basement rocks, this paper presents the results of a 3D modelling exercise that describes the geometry and spatial relationships of a regional-scale saucer complex, locally referred to as the number 8 sill, from the Secunda (coal mine) Complex in the northern parts of the Karoo Basin. The composite number 8 sill complex consists of three main dolerite saucers (dolerites A to C). These dolerite saucers are hosted by the Karoo Supergroup and the connectivity and geometry of the saucers support a lateral, sill-feeding-sill relationship between dolerite saucers A, B and C. The saucers are underlain and fed by a shallowly-dipping sheet (dolerite D) in the basement rocks below the Karoo sequence. The 3D geometric strata model agrees well with experimental results of saucer formation from underlying feeders in sedimentary basins, but demonstrates a more intricate relationship where a single feeder can give rise to several split level saucers in one regionally extensive saucer complex. More localised dome- or ridge-shape protrusions are common in the flat lying sill parts of the regional-scale saucers. We suggest a mode of emplacement for these kilometre-scale dome- and ridge structures having formed as a result of lobate magma flow processes. Magma lobes, propagating in different directions ahead of the main magma sheet, undergo successive episodes of lobe arrest and inflation. The inflation of lobes initiates failure of the overlying strata and the formation of curved faults. Magma exploiting these faults transgresses the stratigraphy and coalesces to form a ring
NASA Astrophysics Data System (ADS)
Pastore, Z.; Church, N. S.; Fichler, C.; McEnroe, S. A.
2015-12-01
The Seiland Igneous Province (SIP) is the largest complex of mafic and ultramafic intrusions in northern Fennoscandia, with an exposed area of more than 5500 km2. The SIP (ca 560-570 Ma) is located within the Kalak Nappe Complex, a part of the Middle Allochthon of the North Norwegian Caledonides. Reinfjord is one of the ultramafic complexes of the SIP. It was emplaced during three magmatic events in a time span of 4 Ma and consists in a cylindrically zoned complex with a dunite core (Central Series) surrounded by wehrlite, lherzolite and olivine-rich pyroxenite dominated series (Upper and Lower Layered Series). Olivine cumulates with various amounts of pyroxenes (mostly clinopyroxenes) compose the main lithological units of the intrusion. Layered gabbros and sedimentary garnet gneiss hosting the intrusion are respectively found mainly on eastern/southern and western sides of the ultramafic complex. Within the Reinfjord complex is a promising Ni-Cu-and a PGE reef deposit of high economic interest. High-resolution aeromagnetic and ground magnetic surveys were completed in 2014 in Reinfjord. Here, we developed a magnetic model for the Reinfjord complex integrating petrophysical data (density, magnetic) from samples collected in the field (2014/15) and 4 drill cores (up to 390m) with ground magnetic and helicopter data (SkyTEM survey). The magnetic data have been processed and both measured TMI and calculated vertical gradients data have been used for modelling. The combination of different datasets and the petrophysical properties for surface and core samples allowed the estimation of the geometry, depth and magnetisation of the magnetic sources contributing to, and refining the geological interpretation of the Reinfjord ultramafic intrusion. A 3D model (Model Vision) of the geometry of the ultramafic intrusion is presented.
A Numerical Algorithm for Complex Biological Flow in Irregular Microdevice Geometries
Nonaka, A; Miller, G H; Marshall, T; Liepmann, D; Gulati, S; Trebotich, D; Colella, P
2003-12-15
We present a numerical algorithm to simulate non-Newtonian flow in complex microdevice components. The model consists of continuum viscoelastic incompressible flow in irregular microscale geometries. Our numerical approach is the projection method of Bell, Colella and Glaz (BCG) to impose the incompressibility constraint coupled with the polymeric stress splitting discretization of Trebotich, Colella and Miller (TCM). In this approach we exploit the hyperbolic structure of the equations of motion to achieve higher resolution in the presence of strong gradients and to gain an order of magnitude in the timestep. We also extend BCG and TCM to an embedded boundary method to treat irregular domain geometries which exist in microdevices. Our method allows for particle representation in a continuum fluid. We present preliminary results for incompressible viscous flow with comparison to flow of DNA and simulants in microchannels and other components used in chem/bio microdevices.
Innovation Study for Laser Cutting of Complex Geometries with Paper Materials
NASA Astrophysics Data System (ADS)
Happonen, A.; Stepanov, A.; Piili, H.; Salminen, A.
Even though technology for laser cutting of paper materials has existed for over 30 years, it seems that results of applications of this technology and possibilities of laser cutting systems are not easily available. The aim of this study was to analyze the feasibility of the complex geometry laser cutting of paper materials and to analyze the innovation challenges and potential of current laser cutting technologies offer. This research studied the potential and possible challenges in applying CO2 laser cutting technology for cutting of paper materials in current supply chains trying to fulfil the changing needs of customer in respect of shape, fast response during rapid delivery cycle. The study is focused on examining and analyzing the different possibilities of laser cutting of paper material in application area of complex low volume geometry cutting. The goal of this case was to analyze the feasibility of the laser cutting from technical, quality and implementation points of view and to discuss availability of new business opportunities. It was noticed that there are new business models still available within laser technology applications in complex geometry cutting. Application of laser technology, in business-to-consume markets, in synergy with Internet service platforms can widen the customer base and offer new value streams for technology and service companies. Because of this, existing markets and competition has to be identified, and appropriate new and innovative business model needs to be developed. And to be competitive in the markets, models like these need to include the earning logic and the stages from production to delivery as discussed in the paper.
A new mixed basis Navier-Stokes formulation for incompressible flows over complex geometries
NASA Astrophysics Data System (ADS)
Murali, Avinaash; Rajagopalan, R. G.
2016-02-01
Numerical modeling of complex geometries necessitates the use of curvilinear body fitted coordinates. This article proposes a novel mixed basis formulation of the governing conservation equations for general curvilinear non-orthogonal grids with the physical covariant velocity as the primary solution variable. This results in an algorithm which has many advantages of orthogonal equations. The conservation equations written in this form retains the diagonal dominance of the pressure equation. The newly formed conservation equations are solved on a structured grid using the SIMPLER algorithm and are shown to converge well for non-orthogonal grids. Standard K-ɛ model is used for the turbulence closure.
Efficient Three-Dimensional Direct Simulation Monte Carlo for Complex Geometry Problems
NASA Technical Reports Server (NTRS)
Rault, Didier F. G.
1993-01-01
The simulation of flowfields in the transition flow regime is notoriously difficult with high demands on computer resources (CPU time and storage) and user expertise/labor. This paper describes a new, efficient code which has been developed to simulate high Knudsen number flowfields in three dimensions about bodies of arbitrarily complex geometry. The algorithm has been tested over a wide range of conditions, from free molecular to near-continuum flow regimes, for slender and blunt bodies, for re-entry vehicles and spacecraft. A series of validation tests have been conducted using both wind-tunnel measurements and flight data.
Application of a full potential method for analysis of complex aircraft geometries
NASA Technical Reports Server (NTRS)
Jones, Kenneth M.; Talcott, Noel A., Jr.
1986-01-01
A supersonic potential flow solver was developed to analyze the flow over complex realistic aircraft geometries. Enhancements to the method were made to accommodate regions of subsonic flow, the effect of trailing wakes on other aircraft components, and the modeling/gridding of complete configurations. Validation of the method was demonstrated by comparisons with experimental aerodynamic force and surface pressure measurements. The predicted results are in very good agreement with the experimental data. The bibliography contains additional information on the use of the potential flow code to predict the aerodynamics of high-speed wing/body configurations, waverider concepts, TAV, and the Space Shuttle orbiter package.
Chu, Terry; Belding, Lee; Poddutoori, Prashanth K; van der Est, Art; Dudding, Travis; Korobkov, Ilia; Nikonov, Georgii I
2016-09-14
Stepwise reduction of the diiminopyridine (dimpyr) complex, dimpyrZnCl2, by KC8 leads to molecular zinc compounds dimpyrZnCl (2) and dimpyrZnCl(DMAP) (3, DMAP = 4-dimethylaminopyridine), which were characterized by X-ray diffraction and EPR spectroscopy. Compound 2 shows an unusual nearly square planar geometry of the zinc atom equally ligated by two imine groups. X-ray crystallographic and EPR data suggest significant delocalization of the zinc 4p electron onto the non-innocent dimpyr ligand. The chloride in 2 can also be substituted by a methyl group upon addition of methyl lithium to generate compound 4, dimpyrZnMe. The novel alkylzinc compound displayed approximate square planar geometry around the zinc centre and significant delocalization of electron density onto the dimpyr ligand, as revealed by X-ray crystallographic studies and EPR spectroscopy, akin to 2. Further reduction of 3 leads to compound 5, dimpyrZn(DMAP)2. X-ray diffraction study of 5 revealed an unprecedented see-saw geometry around the four-coordinate zinc center with significant electron density transfer to the dimpyr ligand, supported by DFT calculations. PMID:27488247
Numerical Simulation of Tornado like Vortices in Two and Three Dimensions around Complex Geometries
NASA Astrophysics Data System (ADS)
Drullion, F.
2009-12-01
We present here results from two and three dimensional numerical simulations of a tornado like vortex. The simulations study the transport of generated vortices through a complex geometry of buildings as present in an urban area. The path of the tornado is driven by the surrounding winds as well as the interaction with buildings, which are assumed to be indestructible. The turbulent flow around several complex shaped buildings is governed by the Navier stokes equations and the numerical simulations are performed using the RANS equations and a k-ɛ model. The two critical points of this study are the generation of the vortex and the treatment of the boundary conditions, especially on the buildings. Different approaches are considered in order to generate the vortices in two and then in three dimensions, and the boundary condition are carefully discussed. The results obtained are physically reasonable.
An adaptive multifluid interface-capturing method for compressible flow in complex geometries
Greenough, J.A.; Beckner, V.; Pember, R.B.; Crutchfield, W.Y.; Bell, J.B.; Colella, P.
1995-04-01
We present a numerical method for solving the multifluid equations of gas dynamics using an operator-split second-order Godunov method for flow in complex geometries in two and three dimensions. The multifluid system treats the fluid components as thermodynamically distinct entities and correctly models fluids with different compressibilities. This treatment allows a general equation-of-state (EOS) specification and the method is implemented so that the EOS references are minimized. The current method is complementary to volume-of-fluid (VOF) methods in the sense that a VOF representation is used, but no interface reconstruction is performed. The Godunov integrator captures the interface during the solution process. The basic multifluid integrator is coupled to a Cartesian grid algorithm that also uses a VOF representation of the fluid-body interface. This representation of the fluid-body interface allows the algorithm to easily accommodate arbitrarily complex geometries. The resulting single grid multifluid-Cartesian grid integration scheme is coupled to a local adaptive mesh refinement algorithm that dynamically refines selected regions of the computational grid to achieve a desired level of accuracy. The overall method is fully conservative with respect to the total mixture. The method will be used for a simple nozzle problem in two-dimensional axisymmetric coordinates.
Development of an explicit multiblock/multigrid flow solver for viscous flows in complex geometries
NASA Technical Reports Server (NTRS)
Steinthorsson, E.; Liou, M. S.; Povinelli, L. A.
1993-01-01
A new computer program is being developed for doing accurate simulations of compressible viscous flows in complex geometries. The code employs the full compressible Navier-Stokes equations. The eddy viscosity model of Baldwin and Lomax is used to model the effects of turbulence on the flow. A cell centered finite volume discretization is used for all terms in the governing equations. The Advection Upwind Splitting Method (AUSM) is used to compute the inviscid fluxes, while central differencing is used for the diffusive fluxes. A four-stage Runge-Kutta time integration scheme is used to march solutions to steady state, while convergence is enhanced by a multigrid scheme, local time-stepping, and implicit residual smoothing. To enable simulations of flows in complex geometries, the code uses composite structured grid systems where all grid lines are continuous at block boundaries (multiblock grids). Example results shown are a flow in a linear cascade, a flow around a circular pin extending between the main walls in a high aspect-ratio channel, and a flow of air in a radial turbine coolant passage.
The complex accretion geometry of GX339-4 as seen by NuSTAR
NASA Astrophysics Data System (ADS)
Fuerst, F.; NuSTAR binaries working Group
2015-07-01
We present an in-depth spectral analysis of a failed outburst of GX 339-4 in 2013, as observed by NuSTAR and Swift. During this outburst, the source never left the low-hard state and our observations cover Eddington luminosity fractions between 0.9% and 6%. The high quality NuSTAR data allow us to study the weak reflection component in this state. We show that the source very likely has a complex coronal geometry, in which the parts illuminating the accretion disk have a significantly harder spectrum than the observed primary continuum. While we observe a relativistically broadened iron line, the complex corona makes it challenging to put stringent limits on the inner accretion disk radius. The measured values depend strongly on assumptions for the emissivity profile of the accretion disk and we discuss various scenarios. All models, however, clearly require inner disk radii smaller than 100 r_{g}. We compare these spectra to NuSTAR observations of a subsequent full outburst in 2015. We discuss differences in the continuum parameters possibly related to luminosity, which indicate changes in the accretion geometry.
A Method for Flow Simulation About Complex Geometries Using Both Structured and Unstructured Grids
NASA Technical Reports Server (NTRS)
Debonis, James R.
1994-01-01
A computational fluid dynamics code which utilizes both structured and unstructured grids was developed. The objective of this study was to develop and demonstrate the ability of such a code to achieve solutions about complex geometries in two dimensions. An unstructured grid generator and flow solver were incorporated into the PARC2D structured flow solver. This new unstructured grid generator capability allows for easier generation and manipulation of complex grids. Several examples of the grid generation capabilities are provided. The coupling of different grid topologies and the manipulation of individual grids is shown. Also, grids for realistic geometries, a NACA 0012 airfoil and a wing/nacelle installation, were created. The flow over a NACA 0012 airfoil was used as a test case for the flow solver. Eight separate cases were run. They were both the inviscid and viscous solutions for two freestream Mach numbers and airfoil angle of attacks of 0 to 3.86 degrees. The Mach numbers chosen were for a subsonic case, Mach 0.6, and a case where supersonic regions and a shock wave exists, Mach 0.8. These test case conditions were selected to match experimentally obtained data for code comparison. The results show that the code accurately predicts the flow field for all cases.
Along-strike complex geometry of subduction zones - an experimental approach
NASA Astrophysics Data System (ADS)
Midtkandal, I.; Gabrielsen, R. H.; Brun, J.-P.; Huismans, R.
2012-04-01
Recent knowledge of the great geometric and dynamic complexity insubduction zones, combined with new capacity for analogue mechanical and numerical modeling has sparked a number of studies on subduction processes. Not unexpectedly, such models reveal a complex relation between physical conditions during subduction initiation, strength profile of the subducting plate, the thermo-dynamic conditions and the subduction zones geometries. One rare geometrical complexity of subduction that remains particularly controversial, is the potential for polarity shift in subduction systems. The present experiments were therefore performed to explore the influence of the architecture, strength and strain velocity on complexities in subduction zones, focusing on along-strike variation of the collision zone. Of particular concern were the consequences for the geometry and kinematics of the transition zones between segments of contrasting subduction direction. Although the model design to some extent was inspired by the configuration along the Iberian - Eurasian suture zone, the results are also of significance for other orogens with complex along-strike geometries. The experiments were set up to explore the initial state of subduction only, and were accordingly terminated before slab subduction occurred. The model wasbuilt from layers of silicone putty and sand, tailored to simulate the assumed lithospheric geometries and strength-viscosity profiles along the plate boundary zone prior to contraction, and comprises two 'continental' plates separated by a thinner 'oceanic' plate that represents the narrow seaway. The experiment floats on a substrate of sodiumpolytungstate, representing mantle. 24 experimental runs were performed, varying the thickness (and thus strength) of the upper mantle lithosphere, as well as the strain rate. Keeping all other parameters identical for each experiment, the models were shortened by a computer-controlled jackscrew while time-lapse images were
NASA Astrophysics Data System (ADS)
McBride, D.; Cross, M.; Croft, N.; Bennett, C.; Gebhardt, J.
2006-03-01
A computational procedure is presented for solving complex variably saturated flows in porous media, that may easily be implemented into existing conventional finite-volume-based computational fluid dynamics codes, so that their functionality might be geared upon to readily enable the modelling of a complex suite of interacting fluid, thermal and chemical reaction process physics. This procedure has been integrated within a multi-physics finite volume unstructured mesh framework, allowing arbitrarily complex three-dimensional geometries to be modelled. The model is particularly targeted at ore heap-leaching processes, which encounter complex flow problems, such as infiltration into dry soil, drainage, perched water tables and flow through heterogeneous materials, but is equally applicable to any process involving flow through porous media, such as in environmental recovery processes. The computational procedure is based on the mixed form of the classical Richards equation, employing an adaptive transformed mixed algorithm that is numerically robust and significantly reduces compute (or CPU) time. The computational procedure is accurate (compares well with other methods and analytical data), comprehensive (representing any kind of porous flow model), and is computationally efficient. As such, this procedure provides a suitable basis for the implementation of large-scale industrial heap-leach models.
Yokuda, Satoru T.; Poloski, Adam P.; Adkins, Harold E.; Casella, Andrew M.; Hohimer, Ryan E.; Karri, Naveen K.; Luna, Maria; Minette, Michael J.; Tingey, Joel M.
2009-05-11
The External Flowsheet Review Team (EFRT) has identified the issues relating to the Waste Treatment and Immobilization Plant (WTP) pipe plugging. Per the review’s executive summary, “Piping that transports slurries will plug unless it is properly designed to minimize this risk. This design approach has not been followed consistently, which will lead to frequent shutdowns due to line plugging.” To evaluate the potential for plugging, testing was performed to determine critical velocities for the complex WTP piping layout. Critical velocity is defined as the point at which a moving bed of particles begins to form on the pipe bottom during slurry-transport operations. Pressure drops across the fittings of the test pipeline were measured with differential pressure transducers, from which the critical velocities were determined. A WTP prototype flush system was installed and tested upon the completion of the pressure-drop measurements. We also provide the data for the overflow relief system represented by a WTP complex piping geometry with a non-Newtonian slurry. A waste simulant composed of alumina (nominally 50 μm in diameter) suspended in a kaolin clay slurry was used for this testing. The target composition of the simulant was 10 vol% alumina in a suspending medium with a yield stress of 3 Pa. No publications or reports are available to confirm the critical velocities for the complex geometry evaluated in this testing; therefore, for this assessment, the results were compared to those reported by Poloski et al. (2008) for which testing was performed for a straight horizontal pipe. The results of the flush test are compared to the WTP design guide 24590-WTP-GPG-M-0058, Rev. 0 (Hall 2006) in an effort to confirm flushing-velocity requirements.
NASA Astrophysics Data System (ADS)
Mejdoubi, Abdelilah; Brosseau, Christian
2006-03-01
Currently, there is a great interest in tailoring the polarization properties of composite materials with the goal of controlling the dielectric behavior. This paper reports finite-difference time-domain (FDTD) modeling of the dielectric behavior of two-dimensional (2D) lossless two-phase heterostructures. More specifically, we present extensive results of 2D FDTD computations on the quasistatic effective permittivity of a single inclusion, with arbitrarily complex geometry (regular polygons and fractals), embedded in a plane. The uniaxial perfectly matched layer-absorbing boundary condition is found adequate for truncating the boundary of the 2D space because it leads to only very small backreflections. The effectiveness of the method is demonstrated by the variety of geometries modeled, i.e., regular polygons and fractals, and permittivity contrast ratios which allows us to distinguish between effects of surface fraction and effects of morphology. Our calculations show that geometrical effects can give rise to significant modifications of the surface fraction dependence of the permittivity. The results are compared with Maxwell-Garnett (MG) and symmetric Bruggeman (SBG) formulas. As expected the effective permittivity in the situations considered here deviates from the MG and SBG results at high surface fractions and/or high permittivity ratios between the inclusion and the host medium. In addition, the results show that a two-phase composite containing a fractal-boundary inclusion, e.g., Koch's snowflake, can have a permittivity which is several tens of percent lower between the first and the fourth iteration of the structure at a fixed perimeter-to-surface ratio. This feature is consistent with the fact that as the surface fraction becomes higher, the inclusion rough boundaries dominate the overall geometry. We believe that simplified modeling such as the modeling done here can serve as a useful purpose in understanding the interplay between the structure and
Luo, Hu-Ping; Al-Dahhan, Muthanna H
2012-04-01
Photosynthetic microorganisms have been attracting world attention for their great potential as renewable energy sources in recent years. Cost effective production in large scale, however, remains a major challenge to overcome. It is known to the field that turbulence could help improving the performance of photobioreactors due to the so-called flashing light effects. Better understanding of the multiphase fluid dynamics and the irradiance distribution inside the reactor that cause the flashing light effects, as well as quantifying their impacts on the reactor performance, thus, are crucial for successful design and scale-up of photobioreactors. In this study, a species of red marine microalgae, Porphyridium sp., was grown in three airlift column photobioreactors (i.e., draft tube column, bubble column, and split column). The physical properties of the culture medium, the local fluid dynamics and the photobioreactor performances were investigated and are reported in this part of the manuscript. Results indicate that the presence of microalgae considerably affected the local multiphase flow dynamics in the studied draft tube column. Results also show that the split column reactor works slightly better than the draft tube and the bubble columns due to the spiral flow pattern inside the reactor. PMID:22068325
NASA Astrophysics Data System (ADS)
Norbisrath, Jan Henrik
geometry here has little influence on cementation factors, and instead porosity is the main control on m in mudrocks. Cementation factors are crucial for estimates of oil-in-place and water saturation in a wireline application, and a slight change of (assumed) cementation factor can change the interpreter's evaluation from dry hole to discovery. Therefore, accurate determination of cementation factors is a critical task in formation evaluation, similar to accurate estimates of permeability. To achieve this goal, this dissertation utilizes a new approach of using complex resistivity spectra (CRS) to assess the pore geometry and its resulting electrical and fluid flow properties. Specifically, frequency dispersion of complex resistivity in the kHz range is used as input for a new model to predict cementation factor and permeability in a wide variety of core plug samples. The underlying concept that relates CRS to flow properties is that both are related to pore geometry. CRS are linked to pore geometry by interfacial polarization effects at the fluid-rock boundary that control the phase and amplitude shift of an applied alternating current. Larger interfacial area results in higher phase shifts, but also indicates a more intricate pore structure that often results in lower permeability and higher cementation factors. The findings from this dissertation imply that (1) the CRS prediction method greatly improves estimates of cementation factors and permeability in carbonate, dolomite, and mixed siliciclastic rocks, (2) there are at least four distinct microporosity types in carbonate rocks, which have great impact on cementation factors and permeability, (3) nanopore geometry has a small impact on electrical flow properties in mudrocks where the main control on cementation factors is porosity, and (4) all sedimentary limestone and mixed carbonate-siliciclastic rocks have power law pore size distributions.
Experimental Investigation of Oscillatory Flow Pressure and Pressure Drop Through Complex Geometries
NASA Technical Reports Server (NTRS)
Ibrahim, Mounir B.; Wang, Meng; Gedeon, David
2005-01-01
A series of experiments have been performed to investigate the oscillatory flow pressure and pressure drop through complex geometries. These experiments were conducted at the CSU-SLRE facility which is a horizontally opposed, two-piston, single-acting engine with a split crankshaft driving mechanism. Flow through a rectangular duct, with no insert (obstruction), was studied first. Then four different inserts were examined: Abrupt, Manifold, Diverging Short and Diverging Long. The inserts were mounted in the center of the rectangular duct to represent different type of geometries that could be encountered in Stirling machines. The pressure and pressure drop of the oscillating flow was studied for: 1) different inserts, 2) different phase angle between the two pistons of the engine (zero, 90 lead, 180, and 90 lag), and 3) for different piston frequencies (5, 10, 15, and 20 Hz). It was found that the pressure drop of the oscillatory flow increases with increasing Reynolds number. The pressure drop was shown to be mainly due to the gas inertia for the case of oscillatory flow through a rectangular duct with no insert. On the other hand, for the cases with different inserts into the rectangular duct, the pressure drop has three sources: inertia, friction, and local losses. The friction pressure drop is only a small fraction of the total pressure drop. It was also shown that the dimensionless pressure drop decreases with increasing kinetic Reynolds number.
Critical Parameters of Complex Geometry Intersecting Cylinders Containing Uranyl Nitrate Solution
Rothe, Robert Emil; Briggs, Joseph Blair
1999-06-01
About three dozen previously unreported critical configurations are presented for very complex geometries filled with high concentration enriched uranyl nitrate solution. These geometries resemble a tall, thin Central Column (or trunk of a "tree") having long, thin arms (or "branches") extending up to four directions off the column. Arms are equally spaced from one another in vertical planes; and that spacing ranges from arms in contact to quite wide spacings. Both the Central Column and the many different arms are critically safe by themselves when each, alone, is filled with fissile solution; but, in combination, criticality occurs due to the interactions between arms and the column. Such neutronic interactions formed the principal focus of this study. While these results are fresh to the nuclear criticality safety industry and to those seeking novel experiments against which to validate computer codes, the experiments, themselves, are not recent. Over 100 experiments were performed at the Rocky Flats Critical Mass Laboratory between September, 1967, and February of the following year.
J. B. Briggs; R. E. Rothe
1999-06-14
About three dozen previously unreported critical configurations are presented for very complex geometries filled with high concentration enriched uranyl nitrate solution. These geometries resemble a tall, thin Central Column (or trunk of a ''tree'') having long, thin arms (or ''branches'') extending up to four directions off the column. Arms are equally spaced from one another in vertical planes, and that spacing ranges from arms in contact to quite wide spacings. Both the Central Column and the many different arms are critically safe by themselves with each, alone, is filled with fissile solution; but, in combination, criticality occurs due to the interactions between arms and the column. Such neutronic interactions formed the principal focus of this study. While these results are fresh to the nuclear criticality safety industry and to those seeking novel experiments against which to validate computer codes, the experiments, themselves, are not recent. Over 100 experiments were performed at the Rocky Flats Critical Mass Laboratory between September, 1967, and February of the following year.
Doppler mapping of an alternating-sign flow with complex geometry using optical coherence tomography
Proskurin, S G; Potlov, A Yu; Frolov, S V
2014-01-31
The method of sign-sensitive mapping of the given range of velocities in a flow with complex geometry based on the principles of optical coherence tomography is described. To produce an alternating-sign flow, the 1% aqueous intralipid solution and the tilted capillary entry with the contraction coefficient 4:1 are used. The mapping is controlled using two parameters, the value of one specific velocity (OSV) for mapping and the accuracy of its determination. The structure image and two OSV images (for positive and negative direction of motion) are obtained as a result of selecting and processing the relevant parts of the signal spectrum. The final image is a result of summing these three images and can be used as a Doppler equivelocity contour map. (radiation scattering)
Accurate calculation of conductive conductances in complex geometries for spacecrafts thermal models
NASA Astrophysics Data System (ADS)
Garmendia, Iñaki; Anglada, Eva; Vallejo, Haritz; Seco, Miguel
2016-02-01
The thermal subsystem of spacecrafts and payloads is always designed with the help of Thermal Mathematical Models. In the case of the Thermal Lumped Parameter (TLP) method, the non-linear system of equations that is created is solved to calculate the temperature distribution and the heat power that goes between nodes. The accuracy of the results depends largely on the appropriate calculation of the conductive and radiative conductances. Several established methods for the determination of conductive conductances exist but they present some limitations for complex geometries. Two new methods are proposed in this paper to calculate accurately these conductive conductances: The Extended Far Field method and the Mid-Section method. Both are based on a finite element calculation but while the Extended Far Field method uses the calculation of node mean temperatures, the Mid-Section method is based on assuming specific temperature values. They are compared with traditionally used methods showing the advantages of these two new methods.
Electronic sensor and actuator webs for large-area complex geometry cardiac mapping and therapy
Kim, Dae-Hyeong; Ghaffari, Roozbeh; Lu, Nanshu; Wang, Shuodao; Lee, Stephen P.; Keum, Hohyun; D’Angelo, Robert; Klinker, Lauren; Su, Yewang; Lu, Chaofeng; Kim, Yun-Soung; Ameen, Abid; Li, Yuhang; Zhang, Yihui; de Graff, Bassel; Hsu, Yung-Yu; Liu, ZhuangJian; Ruskin, Jeremy; Xu, Lizhi; Lu, Chi; Omenetto, Fiorenzo G.; Huang, Yonggang; Mansour, Moussa; Slepian, Marvin J.; Rogers, John A.
2012-01-01
Curved surfaces, complex geometries, and time-dynamic deformations of the heart create challenges in establishing intimate, nonconstraining interfaces between cardiac structures and medical devices or surgical tools, particularly over large areas. We constructed large area designs for diagnostic and therapeutic stretchable sensor and actuator webs that conformally wrap the epicardium, establishing robust contact without sutures, mechanical fixtures, tapes, or surgical adhesives. These multifunctional web devices exploit open, mesh layouts and mount on thin, bio-resorbable sheets of silk to facilitate handling in a way that yields, after dissolution, exceptionally low mechanical moduli and thicknesses. In vivo studies in rabbit and pig animal models demonstrate the effectiveness of these device webs for measuring and spatially mapping temperature, electrophysiological signals, strain, and physical contact in sheet and balloon-based systems that also have the potential to deliver energy to perform localized tissue ablation. PMID:23150574
Generalized complex geometry of pure backgrounds in 10 and 11 dimensions
NASA Astrophysics Data System (ADS)
Prins, Daniël; Tsimpis, Dimitrios
2015-04-01
Pure backgrounds are a natural generalization of supersymmetric Calabi-Yau compactifications in the presence of flux. They are described in the language of generalized SU(d)× SU(d) structures and generalized complex geometry, and they exhibit some interesting general patterns: the internal manifold is generalized Calabi-Yau, whereas the Ramond-Ramond flux is exact in a precise sense, as discussed in this paper. We have shown that although these two characteristics do persist in the case of generic 10-dimensional Euclidean type II pure backgrounds, they do not capture the full content of supersymmetry. We also discuss the uplift of real Euclidean type IIA pure backgrounds to supersymmetric backgrounds of Lorentzian 11-dimensional supergravity.
NASA Astrophysics Data System (ADS)
Candel, A.; Gadow, R.
2009-12-01
For high process reproducibility and optimized coating quality in thermal spray applications on complex geometries, atmospheric plasma spraying and high-velocity oxygen fuel torches are guided by advanced robot systems. The trajectory of the torch, the spray angle, and the relative speed between torch and component are crucial factors which affect the coating microstructure, properties, and, especially, the residual stress distribution. Thus, the requirement of high-performance thermally sprayed coatings with narrow dimensional tolerances leads to challenges in the field of robot-assisted handling, and software tools for efficient trajectory generation and robot programming are demanded. By appropriate data exchange, the automatically generated torch trajectory and speed profile can be integrated in finite element method models to analyze their influence on the heat and mass transfer during deposition. Coating experiments assisted by online diagnostics were performed to validate the developed software tools.
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.
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.
MHD Modeling in Complex 3D Geometries: Towards Predictive Simulation of SIHI Current Drive
NASA Astrophysics Data System (ADS)
Hansen, Christopher James
The HIT-SI experiment studies Steady Inductive Helicity Injection (SIHI) for the purpose of forming and sustaining a spheromak plasma. A spheromak is formed in a nearly axisymmetric flux conserver, with a bow tie cross section, by means of two semi-toroidal injectors. The plasma-facing surfaces of the device, which are made of copper for its low resistivity, are covered in an insulating coating in order to operate in a purely inductive manner. Following formation, the spheromak flux and current are increased during a quiescent period marked by a decrease in the global mode activity. A proposed mechanism, Imposed Dynamo Current Drive (IDCD), is expected to be responsible for this phase of quiescent current drive. Due to the geometric complexity of the experiment, previous numerical modeling efforts have used a simplified geometry that excludes the injector volumes from the simulated domain. The effect of helicity injection is then modeled by boundary conditions on this reduced plasma volume. The work presented here has explored and developed more complete computational models of the HIT-SI device. This work is separated into 3 distinct but complementary areas: 1) Development of a 3D MHD equilibrium code that can incorporate the non-axisymmetric injector fields present in HIT-SI and investigation of equilibria of interest during spheromak sustainment. 2) A 2D axisymmetric MHD equilibrium code that was used to explore reduced order models for mean-field evolution using equations derived from IDCD theory including coupling to 3D equilibria. 3) A 3D time-dependent non-linear MHD code that is capable of modeling the entire plasma volume including dynamics within the injectors. Although HIT-SI was the motivation for, and experiment studied in this research, the tools and methods developed are general --- allowing their application to a broad range of magnetic confinement experiments. These tools constitute a significant advance for modeling plasma dynamics in devices with
Solar proton exposure of an ICRU sphere within a complex structure part II: Ray-trace geometry.
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. PMID:27345204
Solar proton exposure of an ICRU sphere within a complex structure part II: Ray-trace geometry
NASA Astrophysics Data System (ADS)
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.
NASA Astrophysics Data System (ADS)
Arabi, Alya A.; Becke, Axel D.
2012-07-01
The deficiency of conventional density-functional theory (DFT) in properly describing van der Waals (vdW) (especially dispersion-bound) complexes has been extensively addressed in the past decade. There are now several new methods published in the literature that are capable of accurately capturing weak dispersion interactions in complexes at equilibrium geometries. However, the performance of these new methods at non-equilibrium geometries remains to be assessed. We have previously published [F. O. Kannemann and A. D. Becke, J. Chem. Theory Comput. 6, 1081 (2010), 10.1021/ct900699r; A. D. Becke, A. A. Arabi, and F. O. Kannemann, Can. J. Chem. 88, 1057 (2010), 10.1139/V10-073] that the functional PW86+PBE+XDM for exchange + correlation + dispersion, respectively, is a highly accurate functional for general thermochemistry and vdW complexes at equilibrium geometries. Here, we show that this nonempirical, except for two parameters in the dispersion damping part, functional also performs well for vdW complexes at compressed and stretched intermonomer separations. The mean absolute relative error (MARE) is 9.4% overall for vdW complexes in the "S22×5" database incorporating compressed and stretched geometries [J. Rezac, K. E. Riley, and P. Hobza, J. Chem. Theory Comput. 7, 2427 (2011), 10.1021/ct2002946]. Our largest MARE on the S22×5 database is 13.3% on the compressed geometry set.
NASA Astrophysics Data System (ADS)
Kasahara, A.; Yagi, Y.
2014-12-01
Rupture process of earthquake derived from geophysical observations is important information to understand nature of earthquake and assess seismic hazard. Finite fault inversion is a commonly applied method to construct seismic source model. In conventional inversion, fault is approximated by a simple fault surface even if rupture of real earthquake should propagate along non-planar complex fault. In the conventional inversion, complex rupture kinematics is approximated by limited model parameters that only represent slip on a simple fault surface. This over simplification may cause biased and hence misleading solution. MW 7.7 left-lateral strike-slip earthquake occurred in southwestern Pakistan on 2013-09-24 might be one of exemplar event to demonstrate the bias. For this earthquake, northeastward rupture propagation was suggested by a finite fault inversion of teleseismic body and long period surface waves with a single planer fault (USGS). However, surface displacement field measured from cross-correlation of optical satellite images and back-projection imaging revealed that rupture was unilaterally propagated toward southwest on a non-planer fault (Avouac et.al., 2014). To mitigate the bias, more flexible source parameterization should be employed. We extended multi-time window finite fault method to represent rupture kinematics on a complex fault. Each spatio-temporal knot has five degrees of freedom and is able to represent arbitrary strike, dip, rake, moment release rate and CLVD component. Detailed fault geometry for a source fault is not required in our method. The method considers data covariance matrix with uncertainty of Green's function (Yagi and Fukahata, 2011) to obtain stable solution. Preliminary results show southwestward rupture propagation and focal mechanism change that is consistent with fault trace. The result suggests usefulness of the flexible source parameterization for inversion of complex events.
Modeling of divertor geometry effects in China fusion engineering testing reactor by SOLPS/B2-Eirene
Zhao, M. L.; Chen, Y. P.; Li, G. Q.; Luo, Z. P.; Guo, H. Y.; Institute of Plasma Physics, Chinese Academy of Science, Hefei 230031; General Atomics, P.O. Box 85608, San Diego, California 92186 ; Ye, M. Y.; Institute of Plasma Physics, Chinese Academy of Science, Hefei 230031 ; Tendler, M.
2014-05-15
The China Fusion Engineering Testing Reactor (CFETR) is currently under design. The SOLPS/B2-Eirene code package is utilized for the design and optimization of the divertor geometry for CFETR. Detailed modeling is carried out for an ITER-like divertor configuration and one with relatively open inner divertor structure, to assess, in particular, peak power loading on the divertor target, which is a key issue for the operation of a next-step fusion machine, such as ITER and CFETR. As expected, the divertor peak heat flux greatly exceeds the maximum steady-state heat load of 10 MW/m{sup 2}, which is a limit dictated by engineering, for both divertor configurations with a wide range of edge plasma conditions. Ar puffing is effective at reducing divertor peak heat fluxes below 10 MW/m{sup 2} even at relatively low densities for both cases, favoring the divertor configuration with more open inner divertor structure.
3D Simulation of Velocity Profile of Turbulent Flow in Open Channel with Complex Geometry
NASA Astrophysics Data System (ADS)
Kamel, Benoumessad; Ilhem, Kriba; Ali, Fourar; Abdelbaki, Djebaili
Simulation of open channel flow or river flow presents unique challenge to numerical simulators, which is widely used in the applications of computational fluid dynamics. The prediction is extremely difficult because the flow in open channel is usually transient and turbulent, the geometry is irregular and curved, and the free-surface elevation is varying with time. The results from a 3D non-linear k- ɛ turbulence model are presented to investigate the flow structure, the velocity distribution and mass transport process in a meandering compound open channel and a straight open channel. The 3D numerical model for calculating flow is set up in cylinder coordinates in order to calculate the complex boundary channel. The finite volume method is used to disperse the governing equations and the SIMPLE algorithm is applied to acquire the coupling of velocity and pressure. The non-linear k- ɛ turbulent model has good useful value because of taking into account the anisotropy and not increasing the computational time. The main contributions of this study are developing a numerical method that can be applied to predict the flow in river bends with various bend curvatures and different width-depth ratios. This study demonstrates that the 3D non-linear k- ɛ turbulence model can be used for analyzing flow structures, the velocity distribution and pollutant transport in the complex boundary open channel, this model is applicable for real river and wetland problem.
Calibration of Ge gamma-ray spectrometers for complex sample geometries and matrices
NASA Astrophysics Data System (ADS)
Semkow, T. M.; Bradt, C. J.; Beach, S. E.; Haines, D. K.; Khan, A. J.; Bari, A.; Torres, M. A.; Marrantino, J. C.; Syed, U.-F.; Kitto, M. E.; Hoffman, T. J.; Curtis, P.
2015-11-01
A comprehensive study of the efficiency calibration and calibration verification of Ge gamma-ray spectrometers was performed using semi-empirical, computational Monte-Carlo (MC), and transfer methods. The aim of this study was to evaluate the accuracy of the quantification of gamma-emitting radionuclides in complex matrices normally encountered in environmental and food samples. A wide range of gamma energies from 59.5 to 1836.0 keV and geometries from a 10-mL jar to 1.4-L Marinelli beaker were studied on four Ge spectrometers with the relative efficiencies between 102% and 140%. Density and coincidence summing corrections were applied. Innovative techniques were developed for the preparation of artificial complex matrices from materials such as acidified water, polystyrene, ethanol, sugar, and sand, resulting in the densities ranging from 0.3655 to 2.164 g cm-3. They were spiked with gamma activity traceable to international standards and used for calibration verifications. A quantitative method of tuning MC calculations to experiment was developed based on a multidimensional chi-square paraboloid.
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
NASA Astrophysics Data System (ADS)
Khawaja, Aly Salim
A general prismatic mesh generator capable of discretizing flow domains for arbitrary 3-D geometries is presented. The overall project objective was to be able to perform routine viscous flow simulations for engineering design and analysis. The suitability of the hybrid prismatic/tetrahedral grid generation approach for numerical computations of flow phenomena over complex bodies was to be authenticated. The prismatic elements are used in close proximity to the body surface to resolve the viscous stresses whereas tetrahedral elements tessellate the rest of the domain. Such an approach allows the exploitation of the best of both, structured and unstructured grid generation approaches. A special algorithm is developed to allow the prisms to march along general splined boundary surfaces. The method uses a 2-D marching scheme in the parametric domain and performs coordinate transfers to the real space. The inclusion of such a scheme allows the use of periodic boundary conditions to reduce solver memory requirements and broaden the range of applicability of the grid generator. The work also introduces the novel ideas of multi-zone and unstructured prismatic mesh generation to allow different levels of grid resolution within the same geometry and to treat disparate length scales. Both these developments are aimed at optimizing the discretized flow domain with the fewest elements and reducing the time step restrictions of the solver by increasing the volumes of the individual cells. Several quality enhancement and validity checks are presented along with an automatic mesh regeneration mechanism for improved overall quality. The combination of the developed algorithms allows for the discretization of realistic 3-D geometries without much user intervention. Applications of the hybrid prismatic/tetrahedral grid generator are presented from various fields such as the aerospace, turbomachinery and offshore industries. The robustness and efficiency of the prismatic grid
NASA Astrophysics Data System (ADS)
Gulik, Volodymyr; Tkaczyk, Alan Henry
2014-06-01
An optimization study of a subcritical two-zone homogeneous reactor was carried out, taking into consideration geometry, material, and economic parameters. The advantage of a two-zone subcritical system over a single-zone system is demonstrated. The study investigated the optimal volume ratio for the inner and outer zones of the subcritical reactor, in terms of the neutron-physical parameters as well as fuel cost. Optimal geometrical parameters of the system are suggested for different material compositions.
NASA Astrophysics Data System (ADS)
Reger, Daniel L.; Leitner, Andrew; Smith, Mark D.
2015-07-01
The reactions of (1,8-naphthalimido)ethanoic acid (HLgly), and (S)-2-(1,8-naphthalimido)-3-hydroxypropanoic acid (HLser), protonated forms of ligands that contain a carboxylate donor group and a 1,8-naphthalimide π⋯π stacking supramolecular tecton, with cesium hydroxide followed by solvothermal treatment in ethanol led to the formation of crystalline Cs(Lgly) (1) and Cs(Lene) (2), where the Lene- ligand, 2-(1,8-naphthalimido)acrylate, is formed from the dehydration of the HLser starting material. The X-ray studies show that 1 crystallizes in the monoclinic space group C2/c with unit cell dimensions a = 30.430(7) Å, b = 4.9820(12) Å, c = 16.566(4) Å, β = 101.951(4)° and 2 in the monoclinic space group P21/n with unit cell dimensions a = 13.6049(15) Å, b = 6.8100(8) Å, c = 14.4187(16) Å, β = 105.345(2)°. The solid state structure of 1 contains two types of 6-coordinate cesium cations linked into sheets by bridging carboxylate oxygen atoms. One cation has a distorted octahedral environment, while the other is in an unusual planar, hexagonal O6-coordination geometry. The latter geometry is stabilized on both sides of the plane by η2-coordination of naphthalimide rings. The 1,8-naphthalimide rings are involved in intra-sheet π⋯π stacking interactions. The O6 coordination sphere of complex 2 is distorted and only half-filled with the oxygen atoms, which link the cations into rods that are further linked into sheets by bridging interactions of naphthalimide carbonyls with cesium cations from adjacent rods. The open face on the cation has unique η2:η1 interactions with two methylene groups in the ligands. These sheets are linked into a 3D supramolecular structure by interdigitated 1,8-naphthalimide rings involved in strong π⋯π interactions. Both complexes show naphthalimide based fluorescence.
Analysis of complex faulting: Wavelet transform, multiple datasets and realistic fault geometry
NASA Astrophysics Data System (ADS)
Ji, Chen
This thesis presents the studies of two recent large and well-recorded earthquakes, the 1999 Hector Mine and Chi-Chi earthquakes. A new procedure for the determination of rupture complexity from a joint inversion of static and seismic data was first developed. This procedure applies a wavelet transform to separate seismic information related to the spatial and temporal slip history, then uses a simulated annealing algorithm to determine the finite-fault model that minimizes the objective function described in terms of wavelet coefficients. This method is then applied to simultaneously invert the slip amplitude, slip direction, rise time and rupture velocity distributions of the Hector Mine and Chi-Chi earthquakes with both seismic and geodetic data. Two slip models are later verified with independent datasets. Results indicate that the seismic moment of the Hector Mine earthquake is 6.28 x 1019 Nm, which is distributed along a "Y" shape fault geometry with three segments. The average slip is 1.5 m with peak amplitudes as high as 7 m. The fault rupture has an average slip duration of 3.5 sec and a slow average rupture velocity of 1.9 km/sec, resulting in a 14 sec rupture propagation history. The rise time appears to be roughly proportional to slip, and the two branches of "Y" shape fault rupture together. The Chi-Chi earthquake is the best-recorded large earthquake so far. Its seismic moment of 2.7 x 1020 Nm is concentrated on the surface of a "wedge shaped" block. The rupture front propagates with a slow rupture velocity of about 2.0 km/sec. The average slip duration is 7.2 sec. Four interesting results are obtained: (1) The sinuous fault plane strongly affects both spatial and temporal variation in slip history; (2) Long-period peak slip velocity increases as the rupture propagates; (3) The peak slip velocity near the surface is in general higher than on the deeper portion of the fault plane as predicted by dynamic modeling [e.g., Oglesby et al., 1998]; and (4
Analysis of higher than normal fuel temperatures in the hexagonal geometry TRIGA reactor
Hughes, D.; Boyle, P.; Levine, S.H.
1996-12-31
The 1-MW Pennsylvania State University TRIGA has hexagonal geometry and a water-filled central thimble. It was operated with all 8.5 wt% U fuel from December 1965 until July 1972, when 12 wt% U fuel elements replaced the 8.5 wt% U fuel in the centermost ring, the B ring. Although the power density of the 12 wt% U fuel was {approximately}35% greater than the corresponding 8.5 wt% U fuel, its maximum steady-state fuel temperature was always below 500{degrees}C when operating at 1 MW. Since that time, the core has been successfully loaded by placing six 12 wt% U fuel elements in the B ring. The used 12 wt% U fuel moved outward. Recently, however, a new instrumented 12 wt% U fuel element initially read a much higher fuel temperature than all previous similar fuel elements. The purpose of this paper is to present the calculations and experiments performed to correlate calculations with experimental data and to determine the cause of the higher fuel temperature for this element.
POD evaluation using simulation: A phased array UT case on a complex geometry part
NASA Astrophysics Data System (ADS)
Dominguez, Nicolas; Reverdy, Frederic; Jenson, Frederic
2014-02-01
The use of Probability of Detection (POD) for NDT performances demonstration is a key link in products lifecycle management. The POD approach is to apply the given NDT procedure on a series of known flaws to estimate the probability to detect with respect to the flaw size. A POD is relevant if and only if NDT operations are carried out within the range of variability authorized by the procedure. Such experimental campaigns require collection of large enough datasets to cover the range of variability with sufficient occurrences to build a reliable POD statistics, leading to expensive costs to get POD curves. In the last decade research activities have been led in the USA with the MAPOD group and later in Europe with the SISTAE and PICASSO projects based on the idea to use models and simulation tools to feed POD estimations. This paper proposes an example of application of POD using simulation on the inspection procedure of a complex -full 3D- geometry part using phased arrays ultrasonic testing. It illustrates the methodology and the associated tools developed in the CIVA software. The paper finally provides elements of further progress in the domain.
A shallow-flow model for the propagation of tsunamis over complex geometries and mobile beds
NASA Astrophysics Data System (ADS)
Conde, D. A. S.; Baptista, M. A. V.; Sousa Oliveira, C.; Ferreira, R. M. L.
2013-10-01
A distinguishable feature of overland tsunami propagation is the incorporation of solids within the flow column, either sediment from the natural environment or remains from built infrastructure. This article describes a 2DH (two-dimensional horizontal) mathematical model particularly suited for tsunami propagation over complex and dynamic geometries, such as river and estuarine mobile beds. The discretization scheme is based on a finite-volume method using a flux-splitting technique featuring a reviewed Roe-Riemann solver, with appropriate source-term formulations to ensure full conservativeness. The model is validated with laboratory data and paleo-tsunami evidence. As a forecasting application, it is applied to a tsunami scenario in the Tagus estuary, an effort justified by the numerous catastrophic tsunamis that are known to have struck this location over the past two millennia. The obtained results show that, despite the significant differences in Lisbon's layout and morphology, a 1755-like tsunami would still inflict a devastating impact on this major city.
NASA Astrophysics Data System (ADS)
Pacios, L. F.; Gálvez, O.; Gómez, P. C.
2005-06-01
Proton transfer in hydrogen-bond systems formed by 4-methylimidazole in both neutral and protonated cationic forms and by acetate anion are studied by means of MP2/6-311++G(d,p) ab initio calculations. These two complexes model the histidine (neutral and protonated)-aspartate diad present in the active sites of enzymes the catalytic mechanism of which involves the formation of strong hydrogen bonds. We investigate the evolution of geometries, natural bond orbital populations of bonds and electron lone pairs, topological descriptors of the electron density, and spatial distributions of the electron localization function along the process N-H ⋯O→N⋯H⋯O→N⋯H-O, which represents the stages of the H-transfer. Except for a sudden change in the population of electron lone pairs in N and O at the middle N...H...O stage, all the properties analyzed show a smooth continuous behavior along the covalent → hydrogen bond transit inherent to the transfer, without any discontinuity that could identify a formation or breaking of the hydrogen bond. This way, the distinction between covalent or hydrogen-bonding features is associated to subtle electron rearrangement at the intermolecular space.
An immersed boundary computational model for acoustic scattering problems with complex geometries.
Sun, Xiaofeng; Jiang, Yongsong; Liang, An; Jing, Xiaodong
2012-11-01
An immersed boundary computational model is presented in order to deal with the acoustic scattering problem by complex geometries, in which the wall boundary condition is treated as a direct body force determined by satisfying the non-penetrating boundary condition. Two distinct discretized grids are used to discrete the fluid domain and immersed boundary, respectively. The immersed boundaries are represented by Lagrangian points and the direct body force determined on these points is applied on the neighboring Eulerian points. The coupling between the Lagrangian points and Euler points is linked by a discrete delta function. The linearized Euler equations are spatially discretized with a fourth-order dispersion-relation-preserving scheme and temporal integrated with a low-dissipation and low-dispersion Runge-Kutta scheme. A perfectly matched layer technique is applied to absorb out-going waves and in-going waves in the immersed bodies. Several benchmark problems for computational aeroacoustic solvers are performed to validate the present method. PMID:23145603
Validation and Analysis of Forward Osmosis CFD Model in Complex 3D Geometries
Gruber, Mathias F.; Johnson, Carl J.; Tang, Chuyang; Jensen, Mogens H.; Yde, Lars; Hélix-Nielsen, Claus
2012-01-01
In forward osmosis (FO), an osmotic pressure gradient generated across a semi-permeable membrane is used to generate water transport from a dilute feed solution into a concentrated draw solution. This principle has shown great promise in the areas of water purification, wastewater treatment, seawater desalination and power generation. To ease optimization and increase understanding of membrane systems, it is desirable to have a comprehensive model that allows for easy investigation of all the major parameters in the separation process. Here we present experimental validation of a computational fluid dynamics (CFD) model developed to simulate FO experiments with asymmetric membranes. Simulations are compared with experimental results obtained from using two distinctly different complex three-dimensional membrane chambers. It is found that the CFD model accurately describes the solute separation process and water permeation through membranes under various flow conditions. It is furthermore demonstrated how the CFD model can be used to optimize membrane geometry in such as way as to promote the mass transfer. PMID:24958428
Validation and Analysis of Forward Osmosis CFD Model in Complex 3D Geometries.
Gruber, Mathias F; Johnson, Carl J; Tang, Chuyang; Jensen, Mogens H; Yde, Lars; Hélix-Nielsen, Claus
2012-01-01
In forward osmosis (FO), an osmotic pressure gradient generated across a semi-permeable membrane is used to generate water transport from a dilute feed solution into a concentrated draw solution. This principle has shown great promise in the areas of water purification, wastewater treatment, seawater desalination and power generation. To ease optimization and increase understanding of membrane systems, it is desirable to have a comprehensive model that allows for easy investigation of all the major parameters in the separation process. Here we present experimental validation of a computational fluid dynamics (CFD) model developed to simulate FO experiments with asymmetric membranes. Simulations are compared with experimental results obtained from using two distinctly different complex three-dimensional membrane chambers. It is found that the CFD model accurately describes the solute separation process and water permeation through membranes under various flow conditions. It is furthermore demonstrated how the CFD model can be used to optimize membrane geometry in such as way as to promote the mass transfer. PMID:24958428
Anisimova, Margarita; Samardak, Aleksei; Ognev, Alexey
2015-01-01
Summary The paper presents a method for the high-resolution production of polymer nanopatterns with controllable geometrical parameters by means of a single-spot electron-beam lithography technique. The essence of the method entails the overexposure of a positive-tone resist, spin-coated onto a substrate where nanoscale spots are exposed to an electron beam with a dose greater than 0.1 pC per dot. A single-spot enables the fabrication of a nanoring, while a chain of spots placed at distance of 5–30 nm from each other allows the production of a polymer pattern of complex geometry of sub-10 nm resolution. We demonstrate that in addition to the naturally oxidized silicon substrates, gold-coated substrates can also successfully be used for the single-spot nanopattering technique. An explanation of the results related to the resist overexposure was demonstrated using Monte Carlo simulations. Our nanofabrication method significantly accelerates (up to 10 times) the fabrication rate as compared to conventional lithography on positive-tone resist. This technique can be potentially employed in the electronics industry for the production of nanoprinted lithography molds, etching masks, nanoelectronics, nanophotonics, NEMS and MEMS devices. PMID:25977869
NASA Astrophysics Data System (ADS)
Yazdani, Alireza; Deng, Mingge; Caswell, Bruce; Karniadakis, George Em
2016-01-01
We demonstrate how the quality of simulations by Dissipative Particle Dynamics (DPD) of flows in complex geometries is greatly enhanced when driven by body forces suitably tailored to the geometry. In practice, the body force fields are most conveniently chosen to be the pressure gradient of the corresponding Navier-Stokes (N-S) flow. In the first of three examples, the driving-force required to yield a stagnation-point flow is derived from the pressure field of the potential flow for a lattice of counter-rotating line vortices. Such a lattice contains periodic squares bounded by streamlines with four vortices within them. Hence, the DPD simulation can be performed with periodic boundary conditions to demonstrate the value of a non-uniform driving-force without the need to model real boundaries. The second example is an irregular geometry consisting of a 2D rectangular cavity on one side of an otherwise uniform channel. The Navier-Stokes pressure field for the same geometry is obtained numerically, and its interpolated gradient is then employed as the driving-force for the DPD simulation. Finally, we present a third example, where the proposed method is applied to a complex 3D geometry of an asymmetric constriction. It is shown that in each case the DPD simulations closely reproduce the Navier-Stokes solutions. Convergence rates are found to be much superior to alternative methods; in addition, the range of convergence with respect to Reynolds number and Mach number is greatly extended.
Simulation and Validation of a Storm Surge in Bays and Estuaries With Complex Coastline Geometry
NASA Astrophysics Data System (ADS)
Dukhovskoy, D. S.; Morey, S. L.
2008-12-01
Simulation of nearshore ocean dynamics in a region with a complex coastline, commonly found along bays and estuaries, has been a challenging task for modelers. Over the last decade, unstructured grid models based on finite-element and finite-volume methods have been gaining popularity within the ocean modeling community. Application of this type of model facilitates accurate representation of the nearshore processes in model domains with bays, estuaries, and river channels. This study demonstrates the utility of applying an unstructured grid model for simulation and analysis of a storm surge in such a region. A high-resolution storm surge model of Apalachee Bay in the northeastern Gulf of Mexico is developed using an unstructured grid Finite-Volume Coastal Ocean Model (FVCOM) with wetting and drying capabilities. The model is applied to the case of Hurricane Dennis (July 2005). This storm caused underpredicted severe flooding of the Apalachee Bay coastal area and communities located inland up rivers that has yet to be adequately explained. Accurate resolution of the complicated geometry of the coastal region and waterways in the model reveals substantial spatial variability in the amplitude and timing of the maximum water level and processes responsible for the unanticipated high storm tide in the area. In this study, a methodology of validating a storm surge simulations using high-water marks is illustrated. Model experiments suggest that excessive flooding in the coastal zone during Dennis was caused by additive effects of coincident high tides, wave setup, and a propagating shelf wave that added to the locally wind generated surge.
Nyadong, Leonard; Mapolelo, Mmilili M; Hendrickson, Christopher L; Rodgers, Ryan P; Marshall, Alan G
2014-11-18
We present laser desorption atmospheric pressure photochemical ionization mass spectrometry (LD/APPCI MS) for rapid throughput analysis of complex organic mixtures, without the need for matrix, electric discharge, secondary electrospray, or solvents/vaporizers. Analytes dried on a microscope slide are vaporized in transmission geometry by a laser beam aligned with the atmospheric pressure inlet of the mass spectrometer. The laser beam initiates a cascade of reactions in the region between the glass slide and MS inlet, leading to generation of reagent ions for chemical ionization of vaporized analyte. Positive analyte ions are generated predominantly by proton transfer, charge exchange, and hydride abstraction, whereas negative ions are generated by electron capture or proton transfer reactions, enabling simultaneous analysis of saturated, unsaturated, and heteroatom-containing hydrocarbons. The absence of matrix interference renders LD/APPCI MS particularly useful for analysis of small molecules (<2000 Da) such as those present in petroleum crude oil and petroleum deposits. [M + H](+) and M(+•) dominate the positive-ion mass spectra for olefins and polyaromatic hydrocarbons, whereas saturated hydrocarbons are observed mainly as [M - H](+) and/or M(+•). Heteroatom-containing hydrocarbons are observed predominantly as [M + H](+). [M - H](-) and M(-•) are the dominant negative ions observed for analytes of lower gas-phase basicity or higher electron affinity than O2. The source was coupled with a 9.4 T Fourier transform ion cyclotron resonance mass spectrometer (FTICR MS) to resolve and identify thousands of peaks from Athabasca bitumen heavy vacuum gas oil distillates (400-425 and 500-538 °C), enabling simultaneous characterization of their polar and nonpolar composition. We also applied LD/APPCI FTICR MS for rapid analysis of sodium and calcium naphthenate deposits with little to no sample pretreatment to provide mass spectral fingerprints that enable
Complex geometry of the subducted Pacific slab inferred from receiver function
NASA Astrophysics Data System (ADS)
Zhang, Ruiqing; Wu, Qingju; Zhang, Guangcheng
2014-05-01
In recent years, slab tear has received considerable attention and been reported in many arc-arc junctures in Pacific plate subdution zones. From 2009 to 2011, we deployed two portable experiments equipped with CMG-3ESPC seismometers and the recorders of REFTEK-130B in NE China. The two linear seismic arrays were designed nearly parallel, and each of them containing about 60 seismic stations extended about 1200 km from west to east spanning all surface geological terrains of NE China. The south one was firstly set up and continually operated over two year, while the north deployment worked only about one year. By using the teleseismic data collected by these two arrays, we calculate the P receiver functions to map topographic variation of the upper mantle discontinuities. Our sampled region is located where the juncture between the subducting Kuril and Japan slabs reaches the 660-km discontinuity. Distinct variation of the 660-km discontinuity is mapped beneath the regions. A deeper-than-normal 660 km discontinuity is observed locally in the southeastern part of our sampled region. The depression of the 660 km discontinuity may be resulted from an oceanic lithospheric slab deflected in the mantle transition zone, in good agreement with the result of earlier tomographic and other seismic studies in this region. The northeastern portion of our sampled region, however, does not show clearly the deflection of the slab. The variation of the tomography of the 660-km discontinuity in our sampled regions may indicate a complex geometry of the subducted Pacific slab.
Phase-field simulations of GaN growth by selective area epitaxy from complex mask geometries
NASA Astrophysics Data System (ADS)
Aagesen, Larry K.; Coltrin, Michael E.; Han, Jung; Thornton, Katsuyo
2015-05-01
Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. The model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. The model provides a route to optimize masks and processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.
Phase-field simulations of GaN growth by selective area epitaxy from complex mask geometries
Aagesen, Larry K.; Thornton, Katsuyo; Coltrin, Michael E.; Han, Jung
2015-05-21
Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. The model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. The model provides a route to optimize masks and processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.
Phase-field simulations of GaN growth by selective area epitaxy on complex mask geometries
Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung; Thornton, Katsuyo
2015-05-15
Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks andmore » processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less
Phase-field simulations of GaN growth by selective area epitaxy on complex mask geometries
Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung; Thornton, Katsuyo
2015-05-15
Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks and processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.
Computations of Viscous Flows in Complex Geometries Using Multiblock Grid Systems
NASA Technical Reports Server (NTRS)
Steinthorsson, Erlendur; Ameri, Ali A.
1995-01-01
Generating high quality, structured, continuous, body-fitted grid systems (multiblock grid systems) for complicated geometries has long been a most labor-intensive and frustrating part of simulating flows in complicated geometries. Recently, new methodologies and software have emerged that greatly reduce the human effort required to generate high quality multiblock grid systems for complicated geometries. These methods and software require minimal input form the user-typically, only information about the topology of the block structure and number of grid points. This paper demonstrates the use of the new breed of multiblock grid systems in simulations of internal flows in complicated geometries. The geometry used in this study is a duct with a sudden expansion, a partition, and an array of cylindrical pins. This geometry has many of the features typical of internal coolant passages in turbine blades. The grid system used in this study was generated using a commercially available grid generator. The simulations were done using a recently developed flow solver, TRAF3D.MB, that was specially designed to use multiblock grid systems.
Parallel methods for the computation of unsteady separated flows around complex geometries
NASA Astrophysics Data System (ADS)
Souliez, Frederic Jean
A numerical investigation of separated flows is made using unstructured meshes around complex geometries. The flow data in the wake of a 60-degree vertex angle cone are analyzed for various versions of our finite volume solver, including a generic version without turbulence model, and a Large Eddy Simulation model with different sub-grid scale constant values. While the primary emphasis is on the comparison of the results against experimental data, the solution is also used as a benchmark tool for an aeroacoustic post-processing utility combined with the Ffowcs Williams-Hawkings (FW-H) equation. A concurrent study is performed of the flow around two 4-wheel landing gear models, with the difference residing in the addition of two additional support struts. These unsteady calculations are used to provide aerodynamic and aeroacoustic data. The impact of the two configurations on the forces as well as on the acoustic near- and far-field is evaluated with the help of the above-mentioned aeroacoustic program. For both the cone and landing gear runs, parallel versions of the flow solver and of the FW-H utility are used via the implementation of the Message Passing Interface (MPI) library, resulting in very good scaling performance. The speed-up results for these cases are described for different platforms including inexpensive Beowulf-class clusters, which are the computing workhorse for the present numerical investigation. Furthermore, the analysis of the flow around a Bell 214 Super Transport (ST) fuselage is presented. A mesh sensitivity analysis is compared against experimental and numerical results collected by the helicopter manufacturer. Parameters such as surface pressure coefficient, lift and drag are evaluated resulting from both steady-state and time-accurate simulations. Various flight conditions are tested, with a slightly negative angle of attack, a large positive angle of attack and a positive yaw angle, all of which resulting in massive flow separation
Yan, Xuzhou; Li, Zhengtao; Wei, Peifa; Huang, Feihe
2013-02-01
A chemically responsive diquaternary salt with π-extended surface was made. The host-guest complexation with chemo-responsiveness between three bis(m-phenylene)-32-crown-10 (BMP32C10) derivatives and this diquaternary salt guest was studied through the sequential addition of basic and acidic reagents (diethylamine and trifluoroacetic acid, respectively). Furthermore, the host-substituent effect on the complexation geometries of these three host-guest complexes, from taco to taco-type threaded to threaded structures by changing the substituent on BMP32C10 as shown by crystal structures, was also addressed. PMID:23320925
Cappelletto, Jose; Cavada-Blanco, Francoise; Croquer, Aldo
2016-01-01
In the past decade, significant efforts have been made to describe fish-habitat associations. However, most studies have oversimplified actual connections between fish assemblages and their habitats by using univariate correlations. The purpose of this study was to identify the features of habitat forming corals that facilitate and influences assemblages of associated species such as fishes. For this we developed three-dimensional models of colonies of Acropora cervicornis to estimate geometry (length and height), structural complexity (i.e., volume, density of branches, etc.) and biological features of the colonies (i.e., live coral tissue, algae). We then correlated these colony characteristics with the associated fish assemblage using multivariate analyses. We found that geometry and complexity were better predictors of the structure of fish community, compared to other variables such as percentage of live coral tissue or algae. Combined, the geometry of each colony explained 40% of the variability of the fish assemblage structure associated with this coral species; 61% of the abundance and 69% of fish richness, respectively. Our study shows that three-dimensional reconstructions of discrete colonies of Acropora cervicornis provides a useful description of the colonial structural complexity and may explain a great deal of the variance in the structure of the associated coral reef fish community. This demonstration of the strongly trait-dependent ecosystem role of this threatened species has important implications for restoration and conservation efforts. PMID:27069801
Agudo-Adriani, Esteban A; Cappelletto, Jose; Cavada-Blanco, Francoise; Croquer, Aldo
2016-01-01
In the past decade, significant efforts have been made to describe fish-habitat associations. However, most studies have oversimplified actual connections between fish assemblages and their habitats by using univariate correlations. The purpose of this study was to identify the features of habitat forming corals that facilitate and influences assemblages of associated species such as fishes. For this we developed three-dimensional models of colonies of Acropora cervicornis to estimate geometry (length and height), structural complexity (i.e., volume, density of branches, etc.) and biological features of the colonies (i.e., live coral tissue, algae). We then correlated these colony characteristics with the associated fish assemblage using multivariate analyses. We found that geometry and complexity were better predictors of the structure of fish community, compared to other variables such as percentage of live coral tissue or algae. Combined, the geometry of each colony explained 40% of the variability of the fish assemblage structure associated with this coral species; 61% of the abundance and 69% of fish richness, respectively. Our study shows that three-dimensional reconstructions of discrete colonies of Acropora cervicornis provides a useful description of the colonial structural complexity and may explain a great deal of the variance in the structure of the associated coral reef fish community. This demonstration of the strongly trait-dependent ecosystem role of this threatened species has important implications for restoration and conservation efforts. PMID:27069801
A geometry-based adaptive unstructured grid generation algorithm for complex geological media
NASA Astrophysics Data System (ADS)
Bahrainian, Seyed Saied; Dezfuli, Alireza Daneh
2014-07-01
In this paper a novel unstructured grid generation algorithm is presented that considers the effect of geological features and well locations in grid resolution. The proposed grid generation algorithm presents a strategy for definition and construction of an initial grid based on the geological model, geometry adaptation of geological features, and grid resolution control. The algorithm is applied to seismotectonic map of the Masjed-i-Soleiman reservoir. Comparison of grid results with the “Triangle” program shows a more suitable permeability contrast. Immiscible two-phase flow solutions are presented for a fractured porous media test case using different grid resolutions. Adapted grid on the fracture geometry gave identical results with that of a fine grid. The adapted grid employed 88.2% less CPU time when compared to the solutions obtained by the fine grid.
NASA Astrophysics Data System (ADS)
Landry, C. J.; Prodanovic, M.; Eichhubl, P.
2015-12-01
Mudrocks and shales are currently a significant source of natural gas and understanding the basic transport properties of these formations is critical to predicting long-term production, however, the nanoporous nature of mudrocks presents a unique challenge. Mudrock pores are predominantly in the range of 1-100 nm, and within this size range the flow of gas at reservoir conditions will fall within the slip-flow and early transition-flow regime (0.001 < Kn < 1.0). Therefore, flow-rates will significantly deviate from Navier-Stokes predictions. Currently, the study of slip-flows is mostly limited to simple tube and channel geometries, but the geometry of mudrock pores is often sponge-like (organic matter) and/or platy (clays). Here we present a local effective viscosity lattice Boltzmann model (LEV-LBM) constructed for flow simulation in the slip- and early-transition flow regimes, adapted here for complex geometries. At the macroscopic scale the LEV-LBM is parameterized with local effective viscosities at each node to capture the variance of the mean free path of gas molecules in a bounded system. The LEV-LBM is first validated in simple tube geometries, where excellent agreement with linearized Boltzmann solutions is found for Knudsen numbers up to 1.0. The LEV-LBM is then employed to quantify the length effect on the apparent permeability of tubes, which suggests pore network modeling of flow in the slip and early-transition regime will result in overestimation unless the length effect is considered. Furthermore, the LEV-LBM is used to evaluate the predictive value of commonly measured pore geometry characteristics such as porosity, pore size distribution, and specific solid surface area for the calculation of permeability. We show that bundle of tubes models grossly overestimate apparent permeability, as well as underestimate the increase in apparent permeability with decreasing pressure as a result of excluding topology and pore shape from calculations.
NASA Astrophysics Data System (ADS)
Chaudhuri, A.; Sekhar, M.; Descloitres, M.; Godderis, Y.; Ruiz, L.; Braun, J. J.
2013-11-01
Stochastic modelling is a useful way of simulating complex hard-rock aquifers as hydrological properties (permeability, porosity etc.) can be described using random variables with known statistics. However, very few studies have assessed the influence of topological uncertainty (i.e. the variability of thickness of conductive zones in the aquifer), probably because it is not easy to retrieve accurate statistics of the aquifer geometry, especially in hard rock context. In this paper, we assessed the potential of using geophysical surveys to describe the geometry of a hard rock-aquifer in a stochastic modelling framework. The study site was a small experimental watershed in South India, where the aquifer consisted of a clayey to loamy-sandy zone (regolith) underlain by a conductive fissured rock layer (protolith) and the unweathered gneiss (bedrock) at the bottom. The spatial variability of the thickness of the regolith and fissured layers was estimated by electrical resistivity tomography (ERT) profiles, which were performed along a few cross sections in the watershed. For stochastic analysis using Monte Carlo simulation, the generated random layer thickness was made conditional to the available data from the geophysics. In order to simulate steady state flow in the irregular domain with variable geometry, we used an isoparametric finite element method to discretize the flow equation over an unstructured grid with irregular hexahedral elements. The results indicated that the spatial variability of the layer thickness had a significant effect on reducing the simulated effective steady seepage flux and that using the conditional simulations reduced the uncertainty of the simulated seepage flux. As a conclusion, combining information on the aquifer geometry obtained from geophysical surveys with stochastic modelling is a promising methodology to improve the simulation of groundwater flow in complex hard-rock aquifers.
Visualization of internal flows of complex geometry using three-dimensional dynamical laser sheets
NASA Astrophysics Data System (ADS)
Prenel, J.-P.; Porcar, R.; Diemunsch, G.; Hostache, G.
1986-12-01
An extension of a previous visualization method (Prenel et al., 1986) is described in which three-dimensional light sheets obtained by sweeping of a laser beam are used to analyze internal flows of arbitrary geometry, with application to the testing of the ducts of thermal machines. The example of a variable circular test section with an elbow bend demonstrates the ability of the present method to successfully follow the evolution of a fluid in a channel of arbitrary form. Various aerodynamic parameters including position and dimension of the vortex flow, and dead zones and recirculations, are easily analyzed.
Validation of a High-Order Prefactored Compact Code on Nonlinear Flows with Complex Geometries
NASA Technical Reports Server (NTRS)
Hixon, R.; Mankbadi, R. R.; Scott, J. R.
2003-01-01
A finite-difference time domain solution of the airfoil gust problem is obtained using a high-accuracy nonlinear computational aeroacoustics code. For computational efficiency, the equations are cast in chain-rule curvilinear form, and a structured multiblock solver is used in parallel. In order to fully investigate the performance of this solver, a test matrix of eight problems are computed (two airfoil geometries, two gust frequencies, and two gust configurations). These results are compared to solutions obtained by the GUST3D frequency-domain solver both on the airfoil surface and in the far field. Grid density and domain size studies are included.
A Complex-Geometry Validation Experiment for Advanced Neutron Transport Codes
David W. Nigg; Anthony W. LaPorta; Joseph W. Nielsen; James Parry; Mark D. DeHart; Samuel E. Bays; William F. Skerjanc
2013-11-01
The Idaho National Laboratory (INL) has initiated a focused effort to upgrade legacy computational reactor physics software tools and protocols used for support of core fuel management and experiment management in the Advanced Test Reactor (ATR) and its companion critical facility (ATRC) at the INL.. This will be accomplished through the introduction of modern high-fidelity computational software and protocols, with appropriate new Verification and Validation (V&V) protocols, over the next 12-18 months. Stochastic and deterministic transport theory based reactor physics codes and nuclear data packages that support this effort include MCNP5[1], SCALE/KENO6[2], HELIOS[3], SCALE/NEWT[2], and ATTILA[4]. Furthermore, a capability for sensitivity analysis and uncertainty quantification based on the TSUNAMI[5] system has also been implemented. Finally, we are also evaluating the Serpent[6] and MC21[7] codes, as additional verification tools in the near term as well as for possible applications to full three-dimensional Monte Carlo based fuel management modeling in the longer term. On the experimental side, several new benchmark-quality code validation measurements based on neutron activation spectrometry have been conducted using the ATRC. Results for the first four experiments, focused on neutron spectrum measurements within the Northwest Large In-Pile Tube (NW LIPT) and in the core fuel elements surrounding the NW LIPT and the diametrically opposite Southeast IPT have been reported [8,9]. A fifth, very recent, experiment focused on detailed measurements of the element-to-element core power distribution is summarized here and examples of the use of the measured data for validation of corresponding MCNP5, HELIOS, NEWT, and Serpent computational models using modern least-square adjustment methods are provided.
NASA Astrophysics Data System (ADS)
Mekuria, Rufael N.; Cesar, Pablo; Bulterman, Dick C. A.
2014-09-01
Live 3D reconstruction of a human as a 3D mesh with commodity electronics is becoming a reality. Immersive applications (i.e. cloud gaming, tele-presence) benefit from effective transmission of such content over a bandwidth limited link. In this paper we outline different approaches for compressing live reconstructed mesh geometry based on distributing mesh reconstruction functions between sender and receiver. We evaluate rate-performance-complexity of different configurations. First, we investigate 3D mesh compression methods (i.e. dynamic/static) from MPEG-4. Second, we evaluate the option of using octree based point cloud compression and receiver side surface reconstruction.
Brunet, Edouard; Ajdari, Armand
2006-05-01
We set up an analytical framework that allows one to describe and compute streaming effects and electro-osmosis on an equal footing. This framework relies on the thin double layer approximation commonly used for description of electroosmotic flows, but rarely used for streaming problems. Using this framework we quantitatively assess the induction of bulk streaming current patterns by topographic or charge heterogeneities on surfaces. This too also permits analytical computation of all linear electrokinetic effects in complex microfluidic geometries, and we discuss a few immediate applications. PMID:16803036
Decommissioning of Experimental Breeder Reactor - II Complex, Post Sodium Draining
J. A. Michelbacher; S. Paul Henslee; Collin J. Knight; Steven R. sherman
2005-09-01
The Experimental Breeder Reactor - II (EBR-II) was shutdown in September 1994 as mandated by the United States Department of Energy. This sodium-cooled reactor had been in service since 1964. The bulk sodium was drained from the primary and secondary systems and processed. Residual sodium remaining in the systems after draining was converted into sodium bicarbonate using humid carbon dioxide. This technique was tested at Argonne National Laboratory in Illinois under controlled conditions, then demonstrated on a larger scale by treating residual sodium within the EBR-II secondary cooling system, followed by the primary tank. This process, terminated in 2002, was used to place a layer of sodium bicarbonate over all exposed surfaces of sodium. Treatment of the remaining EBR-II sodium is governed by the Resource Conservation and Recovery Act (RCRA). The Idaho Department of Environmental Quality issued a RCRA Operating Permit in 2002, mandating that all hazardous materials be removed from EBR-II within a 10 year period, with the ability to extend the permit and treatment period for another 10 years. A preliminary plan has been formulated to remove the remaining sodium and NaK from the primary and secondary systems using moist carbon dioxide, steam and nitrogen, and a water flush. The moist carbon dioxide treatment was resumed in May 2004. As of August 2005, approximately 60% of the residual sodium within the EBR-II primary tank had been treated. This process will continue through the end of 2005, when it is forecast that the process will become increasingly ineffective. At that time, subsequent treatment processes will be planned and initiated. It should be noted that the processes and anticipated costs associated with these processes are preliminary. Detailed engineering has not been performed, and approval for these methods has not been obtained from the regulator or the sponsors.
Waychunas, G.A.; Fuller, C.C.; Davis, J.A.; Rehr, J.J.
2003-01-01
X-ray absorption near-edge spectroscopy (XANES) analysis of sorption complexes has the advantages of high sensitivity (10- to 20-fold greater than extended X-ray absorption fine structure [EXAFS] analysis) and relative ease and speed of data collection (because of the short k-space range). It is thus a potentially powerful tool for characterization of environmentally significant surface complexes and precipitates at very low surface coverages. However, quantitative analysis has been limited largely to "fingerprint" comparison with model spectra because of the difficulty of obtaining accurate multiple-scattering amplitudes for small clusters with high confidence. In the present work, calculations of the XANES for 50- to 200-atom clusters of structure from Zn model compounds using the full multiple-scattering code Feff 8.0 accurately replicate experimental spectra and display features characteristic of specific first-neighbor anion coordination geometry and second-neighbor cation geometry and number. Analogous calculations of the XANES for small molecular clusters indicative of precipitation and sorption geometries for aqueous Zn on ferrihydrite, and suggested by EXAFS analysis, are in good agreement with observed spectral trends with sample composition, with Zn-oxygen coordination and with changes in second-neighbor cation coordination as a function of sorption coverage. Empirical analysis of experimental XANES features further verifies the validity of the calculations. The findings agree well with a complete EXAFS analysis previously reported for the same sample set, namely, that octahedrally coordinated aqueous Zn2+ species sorb as a tetrahedral complex on ferrihydrite with varying local geometry depending on sorption density. At significantly higher densities but below those at which Zn hydroxide is expected to precipitate, a mainly octahedral coordinated Zn2+ precipitate is observed. An analysis of the multiple scattering paths contributing to the XANES
Sutton, Catherine C R; da Silva, Gabriel; Franks, George V
2015-04-27
A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be used to infer if the geometry of the bonding is monodentate or bidentate. We have tested this principle with ab initio modeling for aqueous metal carboxylate complexes and have shown that it does indeed hold. Modeling of the bonding of acetate and formate in aqueous solution to a range of cations was used to predict the infrared spectra of the metal-carboxylate complexes, and the wavenumbers of the symmetric and antisymmetric vibrational modes are reported. Furthermore, we have shown that these shifts in wavenumber occur primarily due to how bonding with the metal changes the carboxylate C-O bond lengths and O-C-O angle. PMID:25753376
NASA Astrophysics Data System (ADS)
Tauriello, Gerardo; Koumoutsakos, Petros
2015-02-01
We present a comparative study of penalization and phase field methods for the solution of the diffusion equation in complex geometries embedded using simple Cartesian meshes. The two methods have been widely employed to solve partial differential equations in complex and moving geometries for applications ranging from solid and fluid mechanics to biology and geophysics. Their popularity is largely due to their discretization on Cartesian meshes thus avoiding the need to create body-fitted grids. At the same time, there are questions regarding their accuracy and it appears that the use of each one is confined by disciplinary boundaries. Here, we compare penalization and phase field methods to handle problems with Neumann and Robin boundary conditions. We discuss extensions for Dirichlet boundary conditions and in turn compare with methods that have been explicitly designed to handle Dirichlet boundary conditions. The accuracy of all methods is analyzed using one and two dimensional benchmark problems such as the flow induced by an oscillating wall and by a cylinder performing rotary oscillations. This comparative study provides information to decide which methods to consider for a given application and their incorporation in broader computational frameworks. We demonstrate that phase field methods are more accurate than penalization methods on problems with Neumann boundary conditions and we present an error analysis explaining this result.
Plunkett, Pat; Hu, Jonathan; Siefert, Christopher; Atzberger, Paul J.
2014-11-15
We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid–structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation–dissipation balance condition to develop compatible stochastic driving fields for our discretization. We perform analysis that shows our condition is sufficient to ensure results consistent with statistical mechanics. We show the Gibbs–Boltzmann distribution is invariant under the stochastic dynamics of the semi-discretization. To generate efficiently the required stochastic driving fields, we develop a Gibbs sampler based on iterative methods and multigrid to generate fields with O(N) computational complexity. Our stochastic methods provide an alternative to uniform discretizations on periodic domains that rely on Fast Fourier Transforms. To demonstrate in practice our stochastic computational methods, we investigate within channel geometries having internal obstacles and no-slip walls how the mobility/diffusivity of particles depends on location. Our methods extend the applicability of fluctuating hydrodynamic approaches by allowing for spatially adaptive resolution of the mechanics and for domains that have complex geometries relevant in many applications.
Plunkett, Pat; Hu, Jonathan; Siefert, Christopher; Atzberger, Paul J.
2014-08-07
We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid–structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation–dissipation balance condition to develop compatible stochastic driving fields for our discretization. We also perform analysis that shows our condition is sufficient to ensure results consistent with statistical mechanics. We show the Gibbs–Boltzmann distribution is invariant under the stochastic dynamics of the semi-discretization. To generate efficiently the required stochastic driving fields, we develop a Gibbs sampler based on iterative methods and multigrid to generate fields with O(N) computational complexity. Our stochastic methods provide an alternative to uniform discretizations on periodic domains that rely on Fast Fourier Transforms. To demonstrate in practice our stochastic computational methods, we investigate within channel geometries having internal obstacles and no-slip walls how the mobility/diffusivity of particles depends on location. Furthermore, our methods extend the applicability of fluctuating hydrodynamic approaches by allowing for spatially adaptive resolution of the mechanics and for domains that have complex geometries relevant in many applications.
Daly, B.J.; Torrey, M.D.
1984-07-01
The SOLA-PTS computer code has been developed to analyze fluid-thermal mixing in the cold legs and downcomer of pressurized water reactors in support of the pressurized thermal shock study. SOLA-PTS is a transient, three-dimensional code with the capability of resolving complex geometries using variable cell noding in the three coordinate directions. The computational procedure is second-order accurate and utilizes a state-of-the-art iteration method that allows rapid convergence to an accurate solution for the pressure field. Two different turbulence models are used in the code, a two-equation k-epsilon model that is used in the cold leg pipe away from the HPI inlet and a three-equation k-epsilon-T'/sup 2/ model for use near the HPI inlet and in the downcomer. The physical modeling and the numerical procedure used in SOLA-PTS are described in this report. Applications of the method to two Creare 1/5th-scale experiments are also presented. Two appendices are included which provides a comparison of the two- and three-equation turbulence models, and instructions for setting up and running a problem with SOLA-PTS.
Groundwater Monitoring Plan for the Reactor Technology Complex Operable Unit 2-13
Richard P. Wells
2007-03-23
This Groundwater Monitoring Plan describes the objectives, activities, and assessments that will be performed to support the on-going groundwater monitoring requirements at the Reactor Technology Complex, formerly the Test Reactor Area (TRA). The requirements for groundwater monitoring were stipulated in the Final Record of Decision for Test Reactor Area, Operable Unit 2-13, signed in December 1997. The monitoring requirements were modified by the First Five-Year Review Report for the Test Reactor Area, Operable Unit 2-13, at the Idaho National Engineering and Environmental Laboratory to focus on those contaminants of concern that warrant continued surveillance, including chromium, tritium, strontium-90, and cobalt-60. Based upon recommendations provided in the Annual Groundwater Monitoring Status Report for 2006, the groundwater monitoring frequency was reduced to annually from twice a year.
Composite structured mesh generation with automatic domain decomposition in complex geometries
Technology Transfer Automated Retrieval System (TEKTRAN)
This paper presents a novel automatic domain decomposition method to generate quality composite structured meshes in complex domains with arbitrary shapes, in which quality structured mesh generation still remains a challenge. The proposed decomposition algorithm is based on the analysis of an initi...
Dreij, Kristian; Chaudhry, Qasim Ali; Jernström, Bengt; Morgenstern, Ralf; Hanke, Michael
2011-01-01
A general description of effects of toxic compounds in mammalian cells is facing several problems. Firstly, most toxic compounds are hydrophobic and partition phenomena strongly influence their behaviour. Secondly, cells display considerable heterogeneity regarding the presence, activity and distribution of enzymes participating in the metabolism of foreign compounds i.e. bioactivation/biotransformation. Thirdly, cellular architecture varies greatly. Taken together, complexity at several levels has to be addressed to arrive at efficient in silico modelling based on physicochemical properties, metabolic preferences and cell characteristics. In order to understand the cellular behaviour of toxic foreign compounds we have developed a mathematical model that addresses these issues. In order to make the system numerically treatable, methods motivated by homogenization techniques have been applied. These tools reduce the complexity of mathematical models of cell dynamics considerably thus allowing to solve efficiently the partial differential equations in the model numerically on a personal computer. Compared to a compartment model with well-stirred compartments, our model affords a more realistic representation. Numerical results concerning metabolism and chemical solvolysis of a polycyclic aromatic hydrocarbon carcinogen show good agreement with results from measurements in V79 cell culture. The model can easily be extended and refined to include more reactants, and/or more complex reaction chains, enzyme distribution etc, and is therefore suitable for modelling cellular metabolism involving membrane partitioning also at higher levels of complexity. PMID:21912588
Evaluation of 2D shallow-water model for spillway flow with a complex geometry
Technology Transfer Automated Retrieval System (TEKTRAN)
Although the two-dimensional (2D) shallow water model is formulated based on several assumptions such as hydrostatic pressure distribution and vertical velocity is negligible, as a simple alternative to the complex 3D model, it has been used to compute water flows in which these assumptions may be ...
High performance parallel computing of flows in complex geometries: II. Applications
NASA Astrophysics Data System (ADS)
Gourdain, N.; Gicquel, L.; Staffelbach, G.; Vermorel, O.; Duchaine, F.; Boussuge, J.-F.; Poinsot, T.
2009-01-01
Present regulations in terms of pollutant emissions, noise and economical constraints, require new approaches and designs in the fields of energy supply and transportation. It is now well established that the next breakthrough will come from a better understanding of unsteady flow effects and by considering the entire system and not only isolated components. However, these aspects are still not well taken into account by the numerical approaches or understood whatever the design stage considered. The main challenge is essentially due to the computational requirements inferred by such complex systems if it is to be simulated by use of supercomputers. This paper shows how new challenges can be addressed by using parallel computing platforms for distinct elements of a more complex systems as encountered in aeronautical applications. Based on numerical simulations performed with modern aerodynamic and reactive flow solvers, this work underlines the interest of high-performance computing for solving flow in complex industrial configurations such as aircrafts, combustion chambers and turbomachines. Performance indicators related to parallel computing efficiency are presented, showing that establishing fair criterions is a difficult task for complex industrial applications. Examples of numerical simulations performed in industrial systems are also described with a particular interest for the computational time and the potential design improvements obtained with high-fidelity and multi-physics computing methods. These simulations use either unsteady Reynolds-averaged Navier-Stokes methods or large eddy simulation and deal with turbulent unsteady flows, such as coupled flow phenomena (thermo-acoustic instabilities, buffet, etc). Some examples of the difficulties with grid generation and data analysis are also presented when dealing with these complex industrial applications.
Issues Related to Cleaning Complex Geometry Surfaces with ODC-Free Solvents
NASA Technical Reports Server (NTRS)
Bradford, Blake F.; Wurth, Laura A.; Nayate, Pramod D.; McCool, Alex (Technical Monitor)
2001-01-01
Implementing ozone depleting chemicals (ODC)-free solvents into full-scale reusable solid rocket motor cleaning operations has presented problems due to the low vapor pressures of the solvents. Because of slow evaporation, solvent retention is a problem on porous substrates or on surfaces with irregular geometry, such as threaded boltholes, leak check ports, and nozzle backfill joints. The new solvents are being evaluated to replace 1,1,1-trichloroethane, which readily evaporates from these surfaces. Selection of the solvents to be evaluated on full-scale hardware was made based on results of subscale tests performed with flat surface coupons, which did not manifest the problem. Test efforts have been undertaken to address concerns with the slow-evaporating solvents. These concerns include effects on materials due to long-term exposure to solvent, potential migration from bolthole threads to seal surfaces, and effects on bolt loading due to solvent retention in threads. Tests performed to date have verified that retained solvent does not affect materials or hardware performance. Process modifications have also been developed to assist drying, and these can be implemented if additional drying becomes necessary.
NASA Astrophysics Data System (ADS)
Hou, Xiaofei; Joaquim, Rigola; Oriol, Lehmkuhl; Carles, Oliet; D, Pérez-Segarra Carlos
2012-11-01
The aim of the paper is to gain a better insight into heat and moisture transfer in refrigerator and to do fundamental study for water evaporation and condensation in refrigeration application. The governing transport equations (continuity, momentum, energy and concentration equations) in 3D Cartesian coordinates are firstly introduced. As the mixed convection is simulated in the paper, buoyancy forces caused by both temperature and concentration gradient are considered and are also included in momentum equation. Numerical results are carried out by using Termofluids code. The pressure-velocity linkage is solved by means of an explicit finite volume fractional step procedure. In order to validate the code, a humid air flowing in a horizontal 3D rectangular duct case is carried out and compared with the published numerical and experimental results. The contour of temperature and vapor density of air at a cross section is provided and analyzed. Finally, the heat and mass transfer process during the moist air flow through complicated geometry is simulated and temperature and humidity distributions are obtained.
Mesoscopic Modeling of Thrombus Formation and Growth: Platelet Deposition in Complex Geometries
NASA Astrophysics Data System (ADS)
Yazdani, Alireza; Karniadakis, George
2014-11-01
Haemodynamics and blood rheology are important contributing factors to thrombus formation at a vulnerable vessel wall, and adhesion of platelets to a vascular surface, particularly in regions of flow stagnation, recirculation and reattachment is significantly important in formation of thrombi. For example, haemodynamic micro-environment can have effects on thrombosis inside the atherosclerotic plaques and aneurysms. To study these effects, we have developed and validated a model for platelet aggregation in blood flow using Dissipative Particle Dynamics (DPD) method. In this model platelets are considered as single DPD particles interacting with each other via Morse potential once activated. We assign an activation delay time to each platelet such that they remain passive during that time. We investigate the effect of different geometries on platelet aggregation by considering arterial stenosis at different levels of occlusion, and aneurysms of different shapes and sizes. The results show a marked increase in platelet aggregation within the boundaries of deceleration zone by increasing the degree of stenosis. Further, we observe enhanced platelet margination and wall deposition in the presence of red blood cells.
Ganesh, P Sankar; Gajalakshmi, S; Abbasi, S A
2009-03-01
Vermicomposting of the pre-composted leaf litter of acacia (Acacia auriculiformis) was studied in reactors of identical volume but with surface area: height ratios varying from 4 to 250. In separate sets of experiments with these reactors, epigeic earthworm species Eudrilus eugeniae and anecic earthworm species Lampito mauritii were employed at densities of 75 and 150 adult animals per litre of reactor volume. The results reveal that greater the surface area: volume ratio of the reactor, higher is the vermicast output in terms of vermicast output per animal; the more densely populated reactors were comparatively under-productive. Even as the vermicast production remained consistently high in all the reactors, there was significant earthworm mortality throughout the course of the experiments and the worms who survived, steadily lost weight with time. A detailed investigation of the possible causes revealed that, whereas the C:N ratio of acacia compost was comparable with that of other substrates; the polyphenols and lignin content were much higher. Studies by other authors on leaf litter consumption by earthworms in natural or man-made forests have indicated that leaf litter rich in polyphenols and lignin are not preferred by most species of earthworm. This may perhaps be the reason for the high rate of mortality and weight loss in earthworms forced to feed upon acacia in the experiments conducted by the authors. PMID:19026533
NASA Technical Reports Server (NTRS)
Rivers, H. Kevin; Sikora, J. G.; Sankaran, S. N.
2001-01-01
Polymer Matrix Composite (PMC) hydrogen tanks have been proposed as an enabling technology for reducing the weight of Single-Stage-to-Orbit reusable launch vehicles where structural mass has a large impact on vehicle performance. A key development issue of these lightweight structures is the leakage of hydrogen through the composite material. The rate of hydrogen leakage can be a function of the material used, method of 6 fabrication used to manufacture the tank, mechanical load the tank must react, internal damage-state of the material, and the temperatures at which the tank must operate. A method for measuring leakage through a geometrically complex structure at cryogenic temperature and under mechanical load was developed, calibrated and used to measure hydrogen leakage through complex X-33 liquid-hydrogen tank structure sections.
Fast laser systems for measuring the geometry of complex-shaped objects
NASA Astrophysics Data System (ADS)
Galiulin, Ravil M.; Galiulin, Rishat M.; Bakirov, J. M.; Vorontsov, A. V.; Ponomarenko, I. V.
1999-01-01
The technical characteristics, advantages and applications of an automated optoelectronic measuring system designed by 'Optel' company, State Aviation University of Ufa, are presented in this paper. The measuring apparatus can be applied for industrial development and research, for example, in rapid prototyping, and for obtaining geometrical parameters in medicine and criminalistics. It essentially is a non-contact and rapid scanning system, allowing measurements of complex shaped objects like metal and plastic workpieces or parts of human body.
After Action Report: Advanced Test Reactor Complex 2015 Evaluated Drill October 6, 2015
Holmes, Forest Howard
2015-11-01
The Advanced Test Reactor (ATR) Complex, operated by Battelle Energy Alliance, LLC, at the Idaho National Laboratory (INL) conducted an evaluated drill on October 6, 2015, to allow the ATR Complex emergency response organization (ERO) to demonstrate the ability to respond to and mitigate an emergency by implementing the requirements of DOE O 151.1C, “Comprehensive Emergency Management System.”
A Parallel Cartesian Approach for External Aerodynamics of Vehicles with Complex Geometry
NASA Technical Reports Server (NTRS)
Aftosmis, M. J.; Berger, M. J.; Adomavicius, G.
2001-01-01
This workshop paper presents the current status in the development of a new approach for the solution of the Euler equations on Cartesian meshes with embedded boundaries in three dimensions on distributed and shared memory architectures. The approach uses adaptively refined Cartesian hexahedra to fill the computational domain. Where these cells intersect the geometry, they are cut by the boundary into arbitrarily shaped polyhedra which receive special treatment by the solver. The presentation documents a newly developed multilevel upwind solver based on a flexible domain-decomposition strategy. One novel aspect of the work is its use of space-filling curves (SFC) for memory efficient on-the-fly parallelization, dynamic re-partitioning and automatic coarse mesh generation. Within each subdomain the approach employs a variety reordering techniques so that relevant data are on the same page in memory permitting high-performance on cache-based processors. Details of the on-the-fly SFC based partitioning are presented as are construction rules for the automatic coarse mesh generation. After describing the approach, the paper uses model problems and 3- D configurations to both verify and validate the solver. The model problems demonstrate that second-order accuracy is maintained despite the presence of the irregular cut-cells in the mesh. In addition, it examines both parallel efficiency and convergence behavior. These investigations demonstrate a parallel speed-up in excess of 28 on 32 processors of an SGI Origin 2000 system and confirm that mesh partitioning has no effect on convergence behavior.
Mike Lewis
2014-02-01
This report summarizes radiological monitoring performed of the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste wastewater prior to discharge into the Cold Waste Pond and of specific groundwater monitoring wells associated with the Industrial Wastewater Reuse Permit (#LA-000161-01, Modification B). All radiological monitoring is performed to fulfill Department of Energy requirements under the Atomic Energy Act.
Lewis, Mike
2015-02-01
This report summarizes radiological monitoring performed of the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste wastewater prior to discharge into the Cold Waste Pond and of specific groundwater monitoring wells associated with the Industrial Wastewater Reuse Permit (#LA-000161-01, Modification B). All radiological monitoring is performed to fulfill Department of Energy requirements under the Atomic Energy Act.
mike lewis
2011-02-01
This report summarizes radiological monitoring performed of the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste wastewater prior to discharge into the Cold Waste Pond and of specific groundwater monitoring wells associated with the Industrial Wastewater Reuse Permit (#LA-000161-01, Modification B). All radiological monitoring is performed to fulfill Department of Energy requirements under the Atomic Energy Act.
Mike Lewis
2012-02-01
This report summarizes radiological monitoring performed of the Idaho National Laboratory Site's Advanced Test Reactor Complex Cold Waste wastewater prior to discharge into the Cold Waste Pond and of specific groundwater monitoring wells associated with the Industrial Wastewater Reuse Permit (LA-000161-01, Modification B). All radiological monitoring is performed to fulfill Department of Energy requirements under the Atomic Energy Act.
Mike Lewis
2013-02-01
This report summarizes radiological monitoring performed of the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste wastewater prior to discharge into the Cold Waste Pond and of specific groundwater monitoring wells associated with the Industrial Wastewater Reuse Permit (#LA-000161-01, Modification B). All radiological monitoring is performed to fulfill Department of Energy requirements under the Atomic Energy Act.
Geant4-DNA simulations using complex DNA geometries generated by the DnaFabric tool
NASA Astrophysics Data System (ADS)
Meylan, S.; Vimont, U.; Incerti, S.; Clairand, I.; Villagrasa, C.
2016-07-01
Several DNA representations are used to study radio-induced complex DNA damages depending on the approach and the required level of granularity. Among all approaches, the mechanistic one requires the most resolved DNA models that can go down to atomistic DNA descriptions. The complexity of such DNA models make them hard to modify and adapt in order to take into account different biological conditions. The DnaFabric project was started to provide a tool to generate, visualise and modify such complex DNA models. In the current version of DnaFabric, the models can be exported to the Geant4 code to be used as targets in the Monte Carlo simulation. In this work, the project was used to generate two DNA fibre models corresponding to two DNA compaction levels representing the hetero and the euchromatin. The fibres were imported in a Geant4 application where computations were performed to estimate the influence of the DNA compaction on the amount of calculated DNA damage. The relative difference of the DNA damage computed in the two fibres for the same number of projectiles was found to be constant and equal to 1.3 for the considered primary particles (protons from 300 keV to 50 MeV). However, if only the tracks hitting the DNA target are taken into account, then the relative difference is more important for low energies and decreases to reach zero around 10 MeV. The computations were performed with models that contain up to 18,000 DNA nucleotide pairs. Nevertheless, DnaFabric will be extended to manipulate multi-scale models that go from the molecular to the cellular levels.
Low-complexity digital filter geometry for spherical coded imaging systems
NASA Astrophysics Data System (ADS)
Feng, Guotong; Shoaib, Mohammed; Robinson, M. D.
2009-08-01
Recent research in the area of electro-optical system design identified the benefits of spherical aberration for extending the depth-of-field of electro-optical imaging systems. In such imaging systems, spherical aberration is deliberately introduced by the optical system lowering system modulation transfer function (MTF) and then subsequently corrected using digital processing. Previous research, however, requires complex digital postprocessing algorithms severely limiting its applicability to only expensive systems. In this paper, we examine the ability of low-cost spatially invariant finite impulse response (FIR) digital filters to restore system MTF degraded by spherical aberration. We introduce an analytical model for choosing the minimum, and hence cheapest, FIR filter size capable of providing the critical level sharpening to render artifact-free images. We identify a robust quality criterion based on the post-processed MTF for developing this model. We demonstrate the reliability of the estimated model by showing simulated spherical coded imaging results. We also evaluate the hardware complexity of the FIR filters implemented for various spherical aberrations on a low-end Field-Programmable Gate Array (FPGA) platform.
TRIFL: A design tool for modeling complex magnetically insulated transmission line geometries
Mix, L.P.; Mendel, C.W. Jr.; Seidel, D.B.; Rosenthal, S.E.
1996-12-31
Vacuum power flow in modern high-power pulsed accelerator transmission lines requires field stresses at the conductors that are so high that negative surfaces become space-charge-limited electron emitters. The performance of these lines can be calculated using two- and three-dimensional, time-dependent, particle-in-cell electromagnetic codes such a TWOQUICK and QUICKSILVER. Extensive design of complex systems using these simulation codes would be extremely expensive and, perhaps, impossible for many of the new pulsed power systems being planned. An analytic model has been developed which predicts the behavior of magnetically insulated transmission lines. The model uses flow impedance parameters with an expanded set of Telegrapher`s equations to calculate radial currents in the transmission lines. This model has been implemented in a code, TRIFL (TRIple-equation-FLow model), on workstations and PC`s and allows one to do detailed designed studies on systems far too complex for similar treatment using a PIC code. TRIFL has been used to design hardware for the PBFA-X accelerator and to analyze PBFA-X data.
Bergslien, D.; Rye-Larsen, M.; Jenssen, A.I.
1996-12-31
Sand remobilization played a major role in generating the high relief mounded geometries that trap oil in the early Tertiary reservoirs at Balder Field in Norwegian North Sea blocks 25/10 and 25/11. The thick massive submarine-fan sandstones were shed from the East Shetland Platform and deposited from high density turbidity currents. These thick massive sandstones lie in the distal portions of the fan system on the northwestern margin of the Utsira High. An intricate interaction between deposition and soft sediment deformation processes generated the complex cluster of thick mounded sand geometries comprising the Balder oil field. Slumping, sliding and sand remobilization with associated sand injections into overlying shales were the dominant deformation processes that mainly occurred during the early Eocene. The field is comprised of three reservoirs, the Paleocene Heimdal and Hermod Formations and the Early Eocene Balder Formation. The sandstones, which have excellent reservoir properties, share a common pressure system and oil-water contact. This is probably related to the soft-sediment deformation and associated sand injections establishing cross-stratal communication.
Bergslien, D.; Rye-Larsen, M.; Jenssen, A.I. )
1996-01-01
Sand remobilization played a major role in generating the high relief mounded geometries that trap oil in the early Tertiary reservoirs at Balder Field in Norwegian North Sea blocks 25/10 and 25/11. The thick massive submarine-fan sandstones were shed from the East Shetland Platform and deposited from high density turbidity currents. These thick massive sandstones lie in the distal portions of the fan system on the northwestern margin of the Utsira High. An intricate interaction between deposition and soft sediment deformation processes generated the complex cluster of thick mounded sand geometries comprising the Balder oil field. Slumping, sliding and sand remobilization with associated sand injections into overlying shales were the dominant deformation processes that mainly occurred during the early Eocene. The field is comprised of three reservoirs, the Paleocene Heimdal and Hermod Formations and the Early Eocene Balder Formation. The sandstones, which have excellent reservoir properties, share a common pressure system and oil-water contact. This is probably related to the soft-sediment deformation and associated sand injections establishing cross-stratal communication.
Finite-Source Modeling to Constrain Complex Fault Geometry of the South Napa Earthquake
NASA Astrophysics Data System (ADS)
Wooddell, K. E.; Dreger, D. S.; Huang, M. H.
2015-12-01
The August 24, 2014 South Napa Mw6.0 earthquake ruptured to the north along the West Napa fault, producing strong shaking in the deep sediments (~1000 m) of the Napa Valley. Aftershock locations define the roughly north-northwest striking fault plane, but details regarding the dip of the fault and the strike of the northernmost section of the fault remain less certain. Preliminary inversions based on the inversion of broadband data from the BDSN, PBO GPS, and InSAR observations show a 13 km long rupture initiating at a depth of 11 km and propagating unilaterally to the northwest and up-dip (Dreger et al., 2015), however this kinematic finite-source model assumes a single planar fault. Field reconnaissance and LiDAR imaging reveals a complex system of sub-parallel faults at the surface. The main western branch, which had the largest surface offsets, shows a marked change in strike approximately 9 km north of the epicenter (Bray et al., 2014). In addition, there is evidence of surface offsets on eastern branches of the West Napa fault system (Bray et al., 2014). Whether this complexity persists, or how the faults may link at depth, is an open question. However, based on the limited preliminary dataset of Dreger et al (2015), we conclude that the fault dip is nearly vertical. In this study we investigate complex fault models that account for changing strike, and en echelon west dipping faults that may join at hypocentral depth by means of finite-source inversion of regional broadband, local strong-motion and GPS and InSAR geodetic data sets. We build on the data set used in the prelimary model of Dreger et al, (2015) by incorporating local strong motion waveform data as well as the static displacement dataset of Funning (2015). For the strong motion data, we incorporate stations located on "rock" (Vs30 > 700 m/s). Green's functions for the "rock" stations are computed with a modified Gil7 model to account for the lower velocity in the upper 30 meters. Preliminary
NASA Astrophysics Data System (ADS)
Koppol, Anantha Padmanabha Rao
Flows of viscoelastic polymeric fluids are of great fundamental and practical interest as polymeric materials for commodity and value-added products are processed typically in a fluid state. The nonlinear coupling between fluid motion and microstructure, which results in highly non-Newtonian theology, memory/relaxation and normal stress development or tension along streamlines, greatly complicates the analysis, design and control of such flows. This has posed tremendous challenges to researchers engaged in developing first principles models and simulations that can accurately and robustly predict the dynamical behavior of polymeric flows. Despite this, the past two decades have witnessed several significant advances towards accomplishing this goal. Yet a problem of fundamental and great pragmatic interest has defied solution to years of ardent research by several groups, namely the relationship between friction drag and flow rate in inertialess flows of highly elastic polymer solutions in complex kinematics flows. First principles-based solution of this long-standing problem in non-Newtonian fluid mechanics is the goal of this research. To achieve our objective, it is essential to develop the capability to perform large-scale multiscale simulations, which integrate continuum-level finite element solvers for the conservation of mass and momentum with fast integrators of stochastic differential equations that describe the evolution of polymer configuration. Hence, in this research we have focused our attention on development of a parallel, multiscale simulation algorithm that is capable of robustly and efficiently simulating complex kinematics flows of dilute polymeric solutions using the first principles based bead-spring chain description of the polymer molecules. The fidelity and computational efficiency of the algorithm has been demonstrated via three benchmark flow problems, namely, the plane Couette flow, the Poiseuille flow and the 4:1:4 axisymmetric
Reservoir stratal geometry within a Pleistocene shelf-edge lowstand complex
Tesson, M. ); Allen, G.P. )
1993-02-01
A grid of 3000 km of high resolution seismic profiles on the Rhone continental shelf (SE France) indicates the existence of a regional sediment wedge which extends from the mid-shelf to the continental slope. This wedge is interpreted as a lowstand complex accumulated during the latest Pleistocene glacial period. It attains a thickness of 150 m. at the shelf break, onlaps landward onto a regional unconformity, and forms an overall regressive system which has resulted in the progradation of the slope by more than 15 km. The wedge is composed of several seaward prograding mud and sand units which represent successive episodes of shoreface progradation. These units attain a thickness of 20-80 m at the shelf break and can be correlated regionally. Each is bounded by an upper transgressive ravinement surface, a lower downlap surface, and onlaps updip onto a regional unconformity within the wedge. Each unit constitutes a separate reservoir related to a coastal progradation of several tens of km. During progradation, each unit was affected by episodic small-scale relative sea level falls, which resulted in unconformities and reservoir discontinuities within the prograding clinoforms. Seaward tilting of the shelf occurred between each regressive unit, thereby creating accommodation for the succeeding unit. The interaction between high frequency glacio-eustatic cycles and the isostatic shelf tilting resulted in a complex pattern of coastal onlaps. The landward onlap termination of the individual units forms both landward and seaward stepping patterns. Each unit, therefore constitutes either a parasequence or a type 2 depositional sequence, depending on the location of the hinge line and the amplitude of sea level change.
NASA Astrophysics Data System (ADS)
Yin, Bo; Luo, Haoxiang
2010-11-01
Two-phase flows in various industrial applications often occur in complex geometries. To simulate this type of flows, we have combined two different immersed-boundary methods to handle the fluid-fluid and the fluid-solid interfaces separately. For the fluid-fluid interface, a diffuse-interface method is employed where the discontinuities of the material properties and the traction jump are all regularized using an approximate Dirac's Delta function. For the fluid-solid interface, ghost nodes and a local flow reconstruction are employed to complement the finite-difference discretization and to incorporate the boundary conditions. A single-block Cartesian mesh is used to discretize the entire domain. Both 2D and 3D codes have been implemented. Validation and code applications will be demonstrated at the conference. *Supported by the ACS Petroleum Research Fund.
Guo, Rui; Miele, Margherita; Gardner, Elizabeth M; Fournier, Frederic; Kornau, Kathryn M; Gould, Ian R; Klug, David R
2011-01-01
The ability to detect molecular complexes and determine their geometries is crucial to our understanding of all biological phenomena, including protein structures and functions. We recently demonstrated that a novel 2DIR technique, EVV 2DIR spectroscopy, can be used for this purpose. In this paper, we evaluate the potential utility of the method for the analysis of protein composition, structure and function. In order to do this we apply computational tools to a group of selected biological systems, for which our calculated spectra all showed features that can in principle be detected with existing sensitivities. We also investigate the possibility of using our technique to detect and analyse hydrogen-bonded systems through a tyrosine-water model. PMID:22457947
Griffin, Joanna L.; Bowler, Matthew W.; Baxter, Nicola J.; Leigh, Katherine N.; Dannatt, Hugh R. W.; Hounslow, Andrea M.; Blackburn, G. Michael; Webster, Charles Edwin; Cliff, Matthew J.; Waltho, Jonathan P.
2012-01-01
Experimental observations of fluoromagnesate and fluoroaluminate complexes of β-phosphoglucomutase (β-PGM) have demonstrated the importance of charge balance in transition-state stabilization for phosphoryl transfer enzymes. Here, direct observations of ground-state analog complexes of β-PGM involving trifluoroberyllate establish that when the geometry and charge distribution closely match those of the substrate, the distribution of conformers in solution and in the crystal predominantly places the reacting centers in van der Waals proximity. Importantly, two variants are found, both of which satisfy the criteria for near attack conformers. In one variant, the aspartate general base for the reaction is remote from the nucleophile. The nucleophile remains protonated and forms a nonproductive hydrogen bond to the phosphate surrogate. In the other variant, the general base forms a hydrogen bond to the nucleophile that is now correctly orientated for the chemical transfer step. By contrast, in the absence of substrate, the solvent surrounding the phosphate surrogate is arranged to disfavor nucleophilic attack by water. Taken together, the trifluoroberyllate complexes of β-PGM provide a picture of how the enzyme is able to organize itself for the chemical step in catalysis through the population of intermediates that respond to increasing proximity of the nucleophile. These experimental observations show how the enzyme is capable of stabilizing the reaction pathway toward the transition state and also of minimizing unproductive catalysis of aspartyl phosphate hydrolysis. PMID:22505741
NASA Astrophysics Data System (ADS)
Bailey, B.; Stoll, R., II; Miller, N. E.; Pardyjak, E.; Mahaffee, W.
2014-12-01
Plants cover the majority of Earth's land surface, and thus play a critical role in the surface energy balance. Within individual plant communities, the leaf energy balance is a fundamental component of most biophysical processes. Absorbed radiation drives the energy balance and provides the means by which plants produce food. Available energy is partitioned into sensible and latent heat fluxes to determine surface temperature, which strongly influences rates of metabolic activity and growth. The energy balance of an individual leaf is coupled with other leaves in the community through longwave radiation emission and advection through the air. This complex coupling can make scaling models from leaves to whole-canopies difficult, specifically in canopies with complex, heterogeneous geometries. We present a new three-dimensional canopy model that simultaneously resolves sub-tree to whole-canopy scales. The model provides spatially explicit predictions of net radiation exchange, boundary-layer and stomatal conductances, evapotranspiration rates, and ultimately leaf surface temperature. The radiation model includes complex physics such as anisotropic emission and scattering. Radiation calculations are accelerated by leveraging graphics processing unit (GPU) technology, which allows canopy-scale problems to be performed on a standard desktop workstation. Since validating the three-dimensional distribution of leaf temperature can be extremely challenging, we used several independent measurement techniques to quantify errors in measured and modeled values. When compared with measured leaf temperatures, the model gave a mean error of about 2°C, which was close to the estimated measurement uncertainty.
Cisneros, Anselmo T.; Ilas, Dan
2013-01-01
The Advanced High-Temperature Reactor (AHTR) is a 3400 MWth fluoride-salt-cooled high-temperature reactor (FHR) that uses TRISO particle fuel compacted into slabs rather than spherical or cylindrical fuel compacts. Simplified methods are required for parametric design studies such that analyzing the entire feasible design space for an AHTR is tractable. These simplifications include fuel homogenization techniques to increase the speed of neutron transport calculations in depletion analysis and equilibrium depletion analysis methods to analyze systems with multi-batch fuel management schemes. This paper presents three elements of significant novelty. First, the Reactivity-Equivalent Physical Transformation (RPT) methodology usually applied in systems with coated-particle fuel in cylindrical and spherical geometries has been extended to slab geometries. Secondly, based on this newly developed RPT method for slab geometries, a methodology that uses Monte Carlo depletion approaches was further developed to search for the maximum discharge burnup in a multi-batch system by iteratively estimating the beginning of equilibrium cycle (BOEC) composition and sampling different discharge burnups. This Iterative Equilibrium Depletion Search (IEDS) method fully defines an equilibrium fuel cycle (keff, power, flux, and composition evolutions) but is computationally demanding, although feasible on single-processor workstations. Finally, an analytical method, the Non-Linear Reactivity Model, was developed by expanding the linear reactivity model to include an arbitrary number of higher order terms so that single-batch depletion results could be extrapolated to estimate the maximum discharge burnup and BOEC keff in systems with multi-batch fuel management schemes. Results from this method were benchmarked against equilibrium depletion analysis results using the IEDS.
A novel rheo-optical device for studying complex fluids in a double shear plate geometry
NASA Astrophysics Data System (ADS)
Boitte, Jean-Baptiste; Vizcaïno, Claude; Benyahia, Lazhar; Herry, Jean-Marie; Michon, Camille; Hayert, Murielle
2013-01-01
A new rheo-optical shearing device was designed to investigate the structural evolution of complex material under shear flow. Seeking to keep the area under study constantly within the field of vision, it was conceived to produce shear flow by relying on the uniaxial translation of two parallel plates. The device features three modes of translation motion: step strain (0.02-320), constant shear rate (0.01-400 s-1), and oscillation (0.01-20 Hz) flow. Because the temperature is controlled by using a Peltier module coupled with a water cooling system, temperatures can range from 10 to 80 °C. The sample is loaded onto a user-friendly plate on which standard glasses can be attached with a depression vacuum pump. The principle innovation of the proposed rheo-optical shearing device lies in the fact that this suction system renders the microscopy glasses one with the plates, thereby ensuring their perfect planarity and parallelism. The gap width between the two plates can range from 0 to 5 mm. The device was designed to fit on any inverted confocal laser scanning microscope. In terms of controlled deformation, the conception and technical solutions achieve a high level of accuracy. Moreover, user-friendly software has been developed to control both shear flow parameters and temperature. The validation of specifications as well as the three modes of motion was carried out, first of all without a sample, and then by tracking fluorescent particles in a model system, in our case a micro-gel. Real values agreed well with those we targeted. In addition, an experiment with bread dough deformation under shear flow was initiated to gain some insight into the potential use of our device. These results show that the RheOptiCAD® promises to be a useful tool to better understand, from both a fundamental and an industrial point of view, the rheological behavior of the microstructure of complex fluids under controlled thermo-mechanical parameters in the case of food and non
NASA Astrophysics Data System (ADS)
Kincaid, C. R.; MacDougall, J. G.; Druken, K. A.; Fischer, K. M.
2010-12-01
Understanding patterns in plate scale mantle flow in subduction zones is key to models of thermal structure, dehydration reactions, volatile distributions and magma generation and transport in convergent margins. Different patterns of flow in the mantle wedge can generate distinct signatures in seismological observables. Observed shear wave fast polarization directions in several subduction zones are inconsistent with predictions of simple 2-D wedge corner flow. Geochemical signatures in a number of subduction zones also indicate 3-D flow and entrainment patterns in the wedge. We report on a series of laboratory experiments on subduction driven flow to characterize spatial and temporal variability in 3-D patterns in flow and shear-induced finite strain. Cases focus on how rollback subduction, along-strike dip changes in subducting plates and evolving gaps or tears in subduction zones control temporal-spatial patterns in 3-D wedge flow. Models utilize a glucose working fluid with a temperature dependent viscosity to represent the upper 2000 km of the mantle. Subducting lithosphere is modeled with two rubber-reinforced continuous belts. Belts pass around trench and upper/lower mantle rollers. The deeper rollers can move laterally to allow for time varying dip angle. Each belt has independent speed control and dip adjustment, allowing for along-strike changes in convergence rate and the evolution of slab gaps. Rollback is modeled using a translation system to produce either uniform and asymmetric lateral trench motion. Neutral density finite strain markers are distributed throughout the fluid and used as proxies for tracking the evolution of anisotropy through space and time in the evolving flow fields. Particle image velocimetry methods are also used to track time varying 3-D velocity fields for directly calculating anisotropy patterns. Results show that complex plate motions (rollback, steepening) and morphologies (gaps) in convergent margins produce flows with
Effects of mesh resolution on large eddy simulation of reacting flows in complex geometry combustors
Boudier, G.; Gicquel, L.Y.M.; Poinsot, T.J.
2008-10-15
The power of current parallel computers is becoming sufficient to apply large eddy simulation (LES) tools to reacting flows not only in academic configurations but also in real gas turbine chambers. The most limiting factor in performing LES of real systems is the mesh size, which directly controls the overall cost of the simulation, so that the effects of mesh resolution on LES results become a key issue. In the present work, an unstructured compressible LES solver is used to compute the reacting flow in a domain corresponding to a sector of a realistic helicopter chamber. Three grids ranging from 1.2 to 44 million elements are used for LES and results are compared in terms of mean and fluctuating fields as well as of pressure spectra. Results show that the mean temperature, reaction rate, and velocity fields are almost insensitive to the grid size. The RMS field of the resolved velocity is also reasonably independent of the mesh, while the RMS fields of temperature exhibit more sensitivity to the grid, as expected from the fact that most of the combustion process proceeds at small scales. The acoustic field exhibits a limited sensitivity to the mesh, suggesting that LES is adapted to the computation of combustion instabilities in complex systems. (author)
NASA Astrophysics Data System (ADS)
Beaudoin, Alexandre; Augier, Romain; Laurent, Valentin; Jolivet, Laurent; Lahfid, Abdeltif; Bosse, Valérie; Arbaret, Laurent; Rabillard, Aurélien; Menant, Armel
2015-12-01
This work attempted at clarifying the structure of Ikaria using primarily intensive geological mapping combined with structural analysis and a geothermometry approach of Raman spectrometry of carbonaceous material. Foliation over the whole island defines a structural dome cored by high-grade to partially molten rocks. Its exhumation was completed by two top-to-the-N ductile extensional shear zones, operating in the ductile and then the brittle fields, through a single extensional event coeval with progressive strain localization. The thermal structure of the dome with regard to position of ductile shear zones was retrieved using the Raman spectroscopy of carbonaceous material. Peak-metamorphic temperatures range from 390 °C in the upper parts of the structure down to 625 °C in the core of the dome in the vicinity of migmatites and S-type granite. Pioneer in situ U-Th-Pb analyses on monazite performed on the leucosome parts of these rock yielded a 15.7 ± 0.2 Ma age. Ikaria Island thus completes the series of Miocene migmatite-cored Metamorphic Core Complex in the central part of the Aegean domain where a genuine high-temperature zone can be defined as the central Aegean HT zone. There, the extreme stretching of the continental crust is associated with dominantly top-to-the-N kinematics.
High performance parallel computing of flows in complex geometries: I. Methods
NASA Astrophysics Data System (ADS)
Gourdain, N.; Gicquel, L.; Montagnac, M.; Vermorel, O.; Gazaix, M.; Staffelbach, G.; Garcia, M.; Boussuge, J.-F.; Poinsot, T.
2009-01-01
Efficient numerical tools coupled with high-performance computers, have become a key element of the design process in the fields of energy supply and transportation. However flow phenomena that occur in complex systems such as gas turbines and aircrafts are still not understood mainly because of the models that are needed. In fact, most computational fluid dynamics (CFD) predictions as found today in industry focus on a reduced or simplified version of the real system (such as a periodic sector) and are usually solved with a steady-state assumption. This paper shows how to overcome such barriers and how such a new challenge can be addressed by developing flow solvers running on high-end computing platforms, using thousands of computing cores. Parallel strategies used by modern flow solvers are discussed with particular emphases on mesh-partitioning, load balancing and communication. Two examples are used to illustrate these concepts: a multi-block structured code and an unstructured code. Parallel computing strategies used with both flow solvers are detailed and compared. This comparison indicates that mesh-partitioning and load balancing are more straightforward with unstructured grids than with multi-block structured meshes. However, the mesh-partitioning stage can be challenging for unstructured grids, mainly due to memory limitations of the newly developed massively parallel architectures. Finally, detailed investigations show that the impact of mesh-partitioning on the numerical CFD solutions, due to rounding errors and block splitting, may be of importance and should be accurately addressed before qualifying massively parallel CFD tools for a routine industrial use.
NASA Astrophysics Data System (ADS)
Lee, Jungil; Choi, Haecheon; Park, Noma
2008-11-01
In the present study, a dynamic subgrid-scale eddy diffusivity model is proposed for large eddy simulation of passive scalar transport in complex geometry. The eddy viscosity model proposed by Vreman [Phys. Fluids, 16, 3670 (2004)], which guarantees theoretically zero SGS dissipation for various laminar shear flows, is utilized as the base eddy diffusivity model. The model coefficient is determined by the dynamic procedure based on the method proposed by Park et al. [Phys. Fluids, 18, 125109 (2006)] such that the model coefficient is globally constant in space but varies only in time. The large eddy simulations of passive scalar transport in turbulent channel flow and turbulent boundary layer are conducted and the proposed model shows nearly the same performance as the dynamic Smagorinsky model does. Since the proposed model does not require any ad hoc clipping and averaging over the homogeneous direction, it can be readily applied to transport of passive scalar in complex flows. Some other examples such as heat transfer in a ribbed channel will be shown in the final presentation.
NASA Astrophysics Data System (ADS)
Ciruzzi, Dominick M.
. In order to test this hypothesis, this research first identified complex aquifer geometry controlled by bedrock depths from a ground-penetrating radar field campaign in Tuolumne Meadows, CA. This research then quantified the hydrogeologic impacts of a uniform sediment thickness model against a variable sediment thickness model under scenarios that simulated different high elevation meadows by incorporating ranges of hydraulic conductivity and topographic gradient. These scenarios also tested different stream flow and recharge rates, which simulated different volumes of snowpack. Results imply that bedrock geometry impact both the timing and magnitude of volume of groundwater (i.e. active storage) retention as well as release to streams and vegetation under both current and future snowpack simulations. In most cases, a uniform thickness meadow overestimated volume of groundwater retained from recharge and released to the stream both spatially and temporally. In doing so, volume of surface water transferred to downstream users was also overestimated. These overestimations are significant and, depending on the type of meadow, can miscalculate the water supply to San Francisco by several days worth of water. This research also indicated a reduction of up to 70% water supply from these meadows as a result of future decreases in snowpack. Spatially within the meadow, a uniform thickness model further overestimated volume of groundwater nearest to bedrock outcrops. This suggested that a uniform thickness model did not successfully identify spatially vulnerable regions on the meadow scale. This research concludes that efficient and effective monitoring and management of the water to and from these ecosystems must consider the substantial impacts of complex aquifer geometry.
NASA Astrophysics Data System (ADS)
Zhang, Yong; Ma, Yu; Yi, Hong-Liang; Tan, He-Ping
2013-11-01
A meshless method called as the natural element method (NEM) is developed for solving radiative heat transfer problem in 3D complex enclosures filled with an absorbing, emitting and scattering medium. The boundary surfaces are supposed to be opaque, diffuse as well as gray. The shape functions used in NEM are constructed by the natural neighbor interpolations, which are strictly interpolant and the essential boundary conditions can be imposed directly. The NEM solutions dealing with the radiative heat transfer with or without conduction are validated by comparison with some cases reported by the literature. Furthermore, the radiative heat transfer in cubic enclosures with or without an inner hollow sphere, cylinder and elliptical cylinder is also examined to demonstrate the applicability of the present method towards various three-dimensional geometries. For pure radiative transfer, both the cases of radiative non-equilibrium and radiative equilibrium are investigated. For combined conduction and radiation heat transfer, effects of various parameters such as the conduction-radiation parameter, the scattering albedo, the extinction coefficient, and the boundary emissivity are analyzed on the temperature distributions.
Lukomski, Tomasz
2016-08-01
This paper introduces a method for an ultrasonic imaging with a phased array based on a wave migration algorithm. The method allows for imaging layered objects with lateral velocity variations such as objects with a complex geometry or layers that are not perpendicular to the array's axis. The full-matrix capture ensures that there is enough information to reconstruct an image even when the wave indication angle is large. The method is implemented in a omega-k domain. The proposed algorithm is first tested in a single simulation of a concave object with side drilled holes under the concave surface. For evaluating the algorithm's performance three experiments are presented: one with a tilted object (surface not perpendicular with respect to the array axis) with side drilled holes and two experiments of an object with concave surface and two artificial defects under it. The results presented in the paper verify that the proposed method reconstructs images from the data gathered with the phased array. PMID:27235778
Esaulov, A. A.; Kantsyrev, V. L.; Safronova, A. S.; Williamson, K. M.; Shrestha, I.; Osborne, G. C.
2009-01-21
The implosion dynamics of wire array loads of complex geometry, such as nested cylindrical and planar wire arrays, is significantly affected by the uneven current distribution between the array wires, which was considered previously in the Wire Dynamics Model (WDM) simulations. The novel Wire Ablation Dynamics Model (WADM) extends the formalism of the original WDM by including the dynamics of wire ablation. The WADM simulations demonstrate that the implosions of the arrays with higher masses are more ablation dominated. The WADM simulations of the implosions dynamics of nested wire arrays have been performed for the short pulse (100 ns) and long pulse (220 ns) regimes at COBRA generator. Another factor that affects the result of the trade between the ablation and implosion time scales is the form of the current pulse, which can be very different from the classical sine-square shape. The predictions of the array implosion times by the WADM are in very good agreement with the recent experiments at the COBRA and Zebra facilities.
Liu, J. Chien-Chih
1993-10-01
The work presented here investigates the phenomenon of shock wave propagation in gas continuous, two-phase media. The motivation for this work stems from the need to understand blast venting consequences in the HYLIFE inertial confinement fusion (ICF) reactor. The HYLIFE concept utilizes lasers or heavy ion beams to rapidly heat and compress D-T targets injected into the center of a reactor chamber. A segmented blanket of failing molten lithium or Li{sub 2}BeF{sub 4} (Flibe) jets encircles the reactors central cavity, shielding the reactor structure from radiation damage, absorbing the fusion energy, and breeding more tritium fuel.
Evans, S.; Ivanov, K.
2013-07-01
Current methods for BWR nuclear design and analysis consist of using lattice physics neutron transport methods to generate the two-group homogenized cross-sections that are then used in a nodal diffusion theory code. The lattice transport solutions are performed for a single assembly with reflective boundary conditions, which is a practical approximation. A method is developed to account for assembly exposure distributions (environment) in the core within the lattice transport calculations with the use of color-sets (2x2) geometry. The loading pattern is examined and an appropriate number of characteristic color-set cells are selected for analysis. Treatment of the co-resident exposed fuel within this method is also presented. The calculation process was followed for a recent BWR cycle design with comparisons being performed on both a lattice and core-wide basis to evaluate the proposed method. The lattice based comparisons show noticeable differences in the pin power distribution predictions, which require further investigation to see how this translates into core performance calculations. The core-wide comparisons show minor differences and are generally in a good agreement, which is expected with this small perturbation. A slight improvement was noticed in the reduction of the power distribution uncertainty. However, given the additional amount of work and computer run time increase, further evaluation, especially of core pin power predictions, is needed to consider this method for production level design and safety analysis calculations. (authors)
Dynamic Complexity Study of Nuclear Reactor and Process Heat Application Integration
J'Tia Patrice Taylor; David E. Shropshire
2009-09-01
Abstract This paper describes the key obstacles and challenges facing the integration of nuclear reactors with process heat applications as they relate to dynamic issues. The paper also presents capabilities of current modeling and analysis tools available to investigate these issues. A pragmatic approach to an analysis is developed with the ultimate objective of improving the viability of nuclear energy as a heat source for process industries. The extension of nuclear energy to process heat industries would improve energy security and aid in reduction of carbon emissions by reducing demands for foreign derived fossil fuels. The paper begins with an overview of nuclear reactors and process application for potential use in an integrated system. Reactors are evaluated against specific characteristics that determine their compatibility with process applications such as heat outlet temperature. The reactor system categories include light water, heavy water, small to medium, near term high-temperature, and far term high temperature reactors. Low temperature process systems include desalination, district heating, and tar sands and shale oil recovery. High temperature processes that support hydrogen production include steam reforming, steam cracking, hydrogen production by electrolysis, and far-term applications such as the sulfur iodine chemical process and high-temperature electrolysis. A simple static matching between complementary systems is performed; however, to gain a true appreciation for system integration complexity, time dependent dynamic analysis is required. The paper identifies critical issues arising from dynamic complexity associated with integration of systems. Operational issues include scheduling conflicts and resource allocation for heat and electricity. Additionally, economic and safety considerations that could impact the successful integration of these systems are considered. Economic issues include the cost differential arising due to an integrated
NASA Astrophysics Data System (ADS)
Chigullapalli, Sruti
Micro-electro-mechanical systems (MEMS) are widely used in automotive, communications and consumer electronics applications with microactuators, micro gyroscopes and microaccelerometers being just a few examples. However, in areas where high reliability is critical, such as in aerospace and defense applications, very few MEMS technologies have been adopted so far. Further development of high frequency microsystems such as resonators, RF MEMS, microturbines and pulsed-detonation microengines require improved understanding of unsteady gas dynamics at the micro scale. Accurate computational simulation of such flows demands new approaches beyond the conventional formulations based on the macroscopic constitutive laws. This is due to the breakdown of the continuum hypothesis in the presence of significant non-equilibrium and rarefaction because of large gradients and small scales, respectively. More generally, the motion of molecules in a gas is described by the kinetic Boltzmann equation which is valid for arbitrary Knudsen numbers. However, due to the multidimensionality of the phase space and the complex non-linearity of the collision term, numerical solution of the Boltzmann equation is challenging for practical problems. In this thesis a fully deterministic, as opposed to a statistical, finite volume based three-dimensional solution of Boltzmann ES-BGK model kinetic equation is formulated to enable simulations of unsteady rarefied flows. The main goal of this research is to develop an unsteady rarefied solver integrated with finite volume method (FVM) solver in MEMOSA (MEMS Overall Simulation Administrator) developed by PRISM: NNSA center for Prediction of Reliability, Integrity and Survivability of Microsystems (PRISM) at Purdue and apply it to study micro-scale gas damping. Formulation and verification of finite volume method for unsteady rarefied flow solver based on Boltzmann-ESBGK equations in arbitrary three-dimensional geometries are presented. The solver is
NASA Astrophysics Data System (ADS)
Chan, M. A.; Wang, Y.
2015-12-01
Diagenetic records of fluid flow are underutilized proxies of water and environmental conditions in sedimentary rocks on Earth as well as Mars. The terrestrial iron-oxide records can be highly varied from faint wisps of coloration, to heavily cemented masses and layers. Other than vein cements, concretionary forms are some of the most prominent, yet enigmatic records. Concretions can have various mineral cement compositions with sizes that can span three orders of magnitude from mm, to cm, and m scales, in remarkably consistent, common spheroidal forms. Concretion geometries and banding may indicate directions and timings of fluid flow and precipitation, but deciphering the origins can be difficult with limited analytical tools. Definite complexities are the possibilities of: 1) overprinted events in an open system; 2) the role of organics in the nucleation and precipitation of authigenic minerals; and 3) multiple fluids, pathways, or processes that may produce similar-looking end products. In near-surface environments, likely any water since the Proterozoic has contained microbial life, and thus it seems highly probable that microbes play a significant role in the precipitation of diagenetic minerals due to the interactions of the biosphere and geosphere. However, recognition of ancient biosignatures that may have poor preservation potential remains a challenge. Iron oxides are particularly common, valuable indicators of near-surface iron cycling and are recognizable because the visual coloration. Our recent studies in Jurassic sandstones indicate preserved records of fingering at the interface of two immiscible fluids. The integration of geochemical self-organization models and field data provides new insights to understanding diagenetic fluid compositions, their relative densities, and flow direction flux and movement. These studies can have valuable implications and applications for understanding past fluid flow history, and reservoir characterization for CO2
Brosed, Francisco Javier; Aguilar, Juan José; Guillomía, David; Santolaria, Jorge
2011-01-01
This article discusses different non contact 3D measuring strategies and presents a model for measuring complex geometry parts, manipulated through a robot arm, using a novel vision system consisting of a laser triangulation sensor and a motorized linear stage. First, the geometric model incorporating an automatic simple module for long term stability improvement will be outlined in the article. The new method used in the automatic module allows the sensor set up, including the motorized linear stage, for the scanning avoiding external measurement devices. In the measurement model the robot is just a positioning of parts with high repeatability. Its position and orientation data are not used for the measurement and therefore it is not directly "coupled" as an active component in the model. The function of the robot is to present the various surfaces of the workpiece along the measurement range of the vision system, which is responsible for the measurement. Thus, the whole system is not affected by the robot own errors following a trajectory, except those due to the lack of static repeatability. For the indirect link between the vision system and the robot, the original model developed needs only one first piece measuring as a "zero" or master piece, known by its accurate measurement using, for example, a Coordinate Measurement Machine. The strategy proposed presents a different approach to traditional laser triangulation systems on board the robot in order to improve the measurement accuracy, and several important cues for self-recalibration are explored using only a master piece. Experimental results are also presented to demonstrate the technique and the final 3D measurement accuracy. PMID:22346569
Brosed, Francisco Javier; Aguilar, Juan José; Guillomía, David; Santolaria, Jorge
2011-01-01
This article discusses different non contact 3D measuring strategies and presents a model for measuring complex geometry parts, manipulated through a robot arm, using a novel vision system consisting of a laser triangulation sensor and a motorized linear stage. First, the geometric model incorporating an automatic simple module for long term stability improvement will be outlined in the article. The new method used in the automatic module allows the sensor set up, including the motorized linear stage, for the scanning avoiding external measurement devices. In the measurement model the robot is just a positioning of parts with high repeatability. Its position and orientation data are not used for the measurement and therefore it is not directly “coupled” as an active component in the model. The function of the robot is to present the various surfaces of the workpiece along the measurement range of the vision system, which is responsible for the measurement. Thus, the whole system is not affected by the robot own errors following a trajectory, except those due to the lack of static repeatability. For the indirect link between the vision system and the robot, the original model developed needs only one first piece measuring as a “zero” or master piece, known by its accurate measurement using, for example, a Coordinate Measurement Machine. The strategy proposed presents a different approach to traditional laser triangulation systems on board the robot in order to improve the measurement accuracy, and several important cues for self-recalibration are explored using only a master piece. Experimental results are also presented to demonstrate the technique and the final 3D measurement accuracy. PMID:22346569
NASA Astrophysics Data System (ADS)
Greene, Patrick T.; Eldredge, Jeff D.; Zhong, Xiaolin; Kim, John
2016-07-01
In this paper, we present a method for performing uniformly high-order direct numerical simulations of high-speed flows over arbitrary geometries. The method was developed with the goal of simulating and studying the effects of complex isolated roughness elements on the stability of hypersonic boundary layers. The simulations are carried out on Cartesian grids with the geometries imposed by a third-order cut-stencil method. A fifth-order hybrid weighted essentially non-oscillatory scheme was implemented to capture any steep gradients in the flow created by the geometries and a third-order Runge-Kutta method is used for time advancement. A multi-zone refinement method was also utilized to provide extra resolution at locations with expected complex physics. The combination results in a globally fourth-order scheme in space and third order in time. Results confirming the method's high order of convergence are shown. Two-dimensional and three-dimensional test cases are presented and show good agreement with previous results. A simulation of Mach 3 flow over the logo of the Ubuntu Linux distribution is shown to demonstrate the method's capabilities for handling complex geometries. Results for Mach 6 wall-bounded flow over a three-dimensional cylindrical roughness element are also presented. The results demonstrate that the method is a promising tool for the study of hypersonic roughness-induced transition.
NASA Astrophysics Data System (ADS)
Kulikov, S. A.; Prikhodko, V. I.
2016-07-01
The paper presents an overview of works on the creation of data acquisition and data storage systems, which have been carried out in the Department of the IBR-2 spectrometers complex (DCS) of the Frank Laboratory of Neutron Physics (FLNP) over the past 15 years (before, during, and after the modernization of the IBR-2 reactor). These systems represent a unified set of identical (from the viewpoint of hardware) modules limited in type but functionally complete, wherein distinctions in parameters, functional capabilities, encoding, correction and preliminary data processing procedures specific to each spectrometer are realized on the level of microprograms, electronic tables, and integrated software control system.
Szilard, L.
1963-09-10
A breeder reactor is described, including a mass of fissionable material that is less than critical with respect to unmoderated neutrons and greater than critical with respect to neutrons of average energies substantially greater than thermal, a coolant selected from sodium or sodium--potassium alloys, a control liquid selected from lead or lead--bismuth alloys, and means for varying the quantity of control liquid in the reactor. (AEC)
Christy, R.F.
1961-07-25
A means is described for co-relating the essential physical requirements of a fission chain reaction in order that practical, compact, and easily controllable reactors can be built. These objects are obtained by employing a composition of fissionsble isotope and moderator in fluid form in which the amount of fissionsble isotcpe present governs the reaction. The size of the reactor is no longer a critical factor, the new criterion being the concentration of the fissionable isotope.
NASA Astrophysics Data System (ADS)
Jana, Subrata; Santra, Ramesh Chandra; Das, Saurabh; Chattopadhyay, Shouvik
2014-09-01
Two new copper(II) complexes, [Cu(L)(OCN)] (1) and [CuL(dca)]n (2), where HL = 2-(-(2-(diethylamino)ethylimino)methyl)naphthalen-1-ol, dca = N(CN)2-, have been synthesized and characterized by elemental analysis, IR, UV-VIS spectroscopy and single crystal X-ray diffraction studies. Complex 1 has square planar and complex 2 square pyramidal geometries in solid state around metal centre. Interactions of the complexes with calf thymus DNA (CT DNA) were studied by UV-VIS spectroscopy. Binding constant and site size of interaction were determined. Binding site size and intrinsic binding constant K revealed complex 1 interacted with calf thymus DNA better than complex 2.
Delcey, Mickaël G.; Freitag, Leon; González, Leticia; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
2014-05-07
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.
Delcey, Mickaël G; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S0 and 0.11 Å for T1, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry. PMID:24811621
NASA Astrophysics Data System (ADS)
Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S0 and 0.11 Å for T1, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.
Goto, Takehito; Ogawa, Makoto
2015-06-17
Synthetic saponite containing a photosensitizing metal complex, tris(2,2'-bipyridine)ruthenium(II)), in the interlayer space was complexed with anatase nanoparticles to obtain transparent hybrid film photocatalyst. The catalyst film was mounted in a flow reactor device to catalyze such photocatalytic reactions as the decomposition of aqueous acetic acid and N-alkylation of benzylamine with ethanol. PMID:26029789
Roman, W.G.
1961-06-27
A pressurized water reactor in which automatic control is achieved by varying the average density of the liquid moderator-cooiant is patented. Density is controlled by the temperature and power level of the reactor ftself. This control can be effected by the use of either plate, pellet, or tubular fuel elements. The fuel elements are disposed between upper and lower coolant plenum chambers and are designed to permit unrestricted coolant flow. The control chamber has an inlet opening communicating with the lower coolant plenum chamber and a restricted vapor vent communicating with the upper coolant plenum chamber. Thus, a variation in temperature of the fuel elements will cause a variation in the average moderator density in the chamber which directly affects the power level of the reactor.
NASA Technical Reports Server (NTRS)
Drozda, Tomasz G.; Quinlan, Jesse R.; Pisciuneri, Patrick H.; Yilmaz, S. Levent
2012-01-01
Significant progress has been made in the development of subgrid scale (SGS) closures based on a filtered density function (FDF) for large eddy simulations (LES) of turbulent reacting flows. The FDF is the counterpart of the probability density function (PDF) method, which has proven effective in Reynolds averaged simulations (RAS). However, while systematic progress is being made advancing the FDF models for relatively simple flows and lab-scale flames, the application of these methods in complex geometries and high speed, wall-bounded flows with shocks remains a challenge. The key difficulties are the significant computational cost associated with solving the FDF transport equation and numerically stiff finite rate chemistry. For LES/FDF methods to make a more significant impact in practical applications a pragmatic approach must be taken that significantly reduces the computational cost while maintaining high modeling fidelity. An example of one such ongoing effort is at the NASA Langley Research Center, where the first generation FDF models, namely the scalar filtered mass density function (SFMDF) are being implemented into VULCAN, a production-quality RAS and LES solver widely used for design of high speed propulsion flowpaths. This effort leverages internal and external collaborations to reduce the overall computational cost of high fidelity simulations in VULCAN by: implementing high order methods that allow reduction in the total number of computational cells without loss in accuracy; implementing first generation of high fidelity scalar PDF/FDF models applicable to high-speed compressible flows; coupling RAS/PDF and LES/FDF into a hybrid framework to efficiently and accurately model the effects of combustion in the vicinity of the walls; developing efficient Lagrangian particle tracking algorithms to support robust solutions of the FDF equations for high speed flows; and utilizing finite rate chemistry parametrization, such as flamelet models, to reduce
Spitzer, L. Jr.
1961-10-01
Thermonuclear reactors, methods, and apparatus are described for controlling and confining high temperature plasma. Main axial confining coils in combination with helical windings provide a rotational transform that avoids the necessity of a figure-eight shaped reactor tube. The helical windings provide a multipolar helical magnetic field transverse to the axis of the main axial confining coils so as to improve the effectiveness of the confining field by counteracting the tendency of the more central lines of force in the stellarator tube to exchange positions with the magnetic lines of force nearer the walls of the tube. (AEC)
NASA Astrophysics Data System (ADS)
Arnaud, F. X.; Paillas, S.; Pouget, J. P.; Incerti, S.; Bardiès, M.; Bordage, M. C.
2016-01-01
In cellular dosimetry, common assumptions consider concentric spheres for nucleus and cell and uniform radionuclides distribution. These approximations do not reflect reality, specially in the situation of radioimmunotherapy with Auger emitters, where very short-ranged electrons induce hyper localised energy deposition. A realistic cellular dosimetric model was generated to give account of the real geometry and activity distribution, for non-internalizing and internalizing antibodies (mAbs) labelled with Auger emitter I-125. The impact of geometry was studied by comparing the real geometry obtained from confocal microscopy for both cell and nucleus with volume equivalent concentric spheres. Non-uniform and uniform source distributions were considered for each mAbs distribution. Comparisons in terms of mean deposited energy per decay, energy deposition spectra and energy-volume histograms were calculated using Geant4. We conclude that realistic models are needed, especially when energy deposition is highly non-homogeneous due to source distribution.
NASA Astrophysics Data System (ADS)
José Ramón, Mª; Pueyo, Emilio L.; Briz, José Luis; Caumon, Guillaume; Fernández, Óscar; Ciria, José Carlos; Pocovi, Andrés; Ros, Luis H.
2013-04-01
Three-dimensional reconstructions of the underground involve the integration of discrete and heterogeneous datasets and have significant socio- economic implications. The problem arises when there are limited data to build 3D models or when deformation processes are complex; these reasons inspired the development of restoration methods to validate subsurface reconstructions. The restoration is based on the application of simple geometric (or mechanic) laws that help reduce the uncertainty and increase geomodel accuracy. Apart from mechanical approaches, geometric methods are based on the initial assumption of global conservation of volume during deformation in addition to the paleo-horizontality of the stratigraphic horizons in the undeformed stage. The problem is that the bedding plane cannot be used as a three-dimensional reference system, because a single vector defines it and additional constraints are required. This is particularly important when dealing with complex structures, such as non-cylindrical structures and the superposition of non-coaxial geometries. In this context, paleomagnetism (known in both the deformed and undeformed stages) can contribute to building a more complete reference system and to reducing the uncertainty in restoration processes. The use of paleomagnetism in restoration tools was suggested in the early 1990's and only a few quantitative map-view applications have been developed since then. In this contribution, we introduce the two first surface restoration methods that use paleomagnetic vectors as a primary reference. The first one is a simple geometric approach based on the piecewise restoration of a triangulated surface into which paleomagnetic variables can be easily incorporated. It is valid for complexly folded structures. The surface is modelled by a mesh and the method starts from a pin-element. Triangles are laid flat and then fitted together to minimize distances between common vertices and paleomagnetic error. However
NASA Technical Reports Server (NTRS)
Fabanich, William
2014-01-01
SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.
NASA Technical Reports Server (NTRS)
Fabanich, William A., Jr.
2014-01-01
SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.
Twining, Brian V.; Bartholomay, Roy C.; Hodges, Mary K.V.
2012-01-01
In 2011, the U.S. Geological Survey, in cooperation with the U.S. Department of Energy, cored and completed borehole USGS 136 for stratigraphic framework analyses and long-term groundwater monitoring of the eastern Snake River Plain aquifer at the Idaho National Laboratory. The borehole was initially cored to a depth of 1,048 feet (ft) below land surface (BLS) to collect core, open-borehole water samples, and geophysical data. After these data were collected, borehole USGS 136 was cemented and backfilled between 560 and 1,048 ft BLS. The final construction of borehole USGS 136 required that the borehole be reamed to allow for installation of 6-inch (in.) diameter carbon-steel casing and 5-in. diameter stainless-steel screen; the screened monitoring interval was completed between 500 and 551 ft BLS. A dedicated pump and water-level access line were placed to allow for aquifer testing, for collecting periodic water samples, and for measuring water levels. Geophysical and borehole video logs were collected after coring and after the completion of the monitor well. Geophysical logs were examined in conjunction with the borehole core to describe borehole lithology and to identify primary flow paths for groundwater, which occur in intervals of fractured and vesicular basalt. A single-well aquifer test was used to define hydraulic characteristics for borehole USGS 136 in the eastern Snake River Plain aquifer. Specific-capacity, transmissivity, and hydraulic conductivity from the aquifer test were at least 975 gallons per minute per foot, 1.4 × 105 feet squared per day (ft2/d), and 254 feet per day, respectively. The amount of measureable drawdown during the aquifer test was about 0.02 ft. The transmissivity for borehole USGS 136 was in the range of values determined from previous aquifer tests conducted in other wells near the Advanced Test Reactor Complex: 9.5 × 103 to 1.9 × 105 ft2/d. Water samples were analyzed for cations, anions, metals, nutrients, total organic
Spitzer, L. Jr.
1962-01-01
The system conteraplates ohmically heating a gas to high temperatures such as are useful in thermonuclear reactors of the stellarator class. To this end the gas is ionized and an electric current is applied to the ionized gas ohmically to heat the gas while the ionized gas is confined to a central portion of a reaction chamber. Additionally, means are provided for pumping impurities from the gas and for further heating the gas. (AEC)
Energy Science and Technology Software Center (ESTSC)
2001-10-01
Version 01 GUI2QAD is an aid in preparation of input for the included QAD-CGPIC program, which is based on CCC-493/QAD-CGGP and PICTURE. QAD-CGPIC is a Fortran code for fast neutron and gamma-ray shielding calculations through various shield configurations defined by combinatorial geometry specifications. Provision is available to interactively input the geometry and view the same in three dimensions with arbitrary rotations along x,y,z axis. The salient features of the present package include: a) Handles offmore » centered multiple identical sources b) Axis of cylindrical sources can be parallel to any of the axes. c) Provides plots of buildup factors (ANSI-1990) and material cross sections d) Estimates dose rate for point source-slab shield situations e) Interactive input of CG geometry with 3D view and rotation f) Fission product decay power computation and plots for source term calculations. g) Provision to read and graphical 1y display picture input file.« less
Effects of reactor decontamination complexing agents on soil adsorption-column studies
Serne, R. Jeffrey; Lindenmeier, Clark W.; Cantrell, Kirk J.; Owen, Antionette T.
1999-12-01
The effects of picolinate, an organic ligand used to decontaminate nuclear reactor cooling systems, in leachates generated from shallow-land burial (SLB) of low-level nuclear wastes (LLW) on soil adsorption was determined. Using batch adsorption tests and varying the concentration of picolinate, the adsorption tendencies of two metals [Ni(II) and U(VI)] and the ligand were measured as a function of solution pH. We found that when total metal concentrations were fixed at 10^-5 M, picolinate at ligand-to-metal [L:M] ratios $10 did significantly reduce adsorption of Ni but even at a L:M ratio of 100 there was no effect on U(VI) adsorption. These results are compared with data on other metals in the presence of picolinate and for metal adsorption in the presence of EDTA. We conclude that picolinic acid is less of a threat than EDTA in waste leachates to reduce metal adsorption (increase mobility) and that picolinate concentrations must reach or exceed 10^-4 M for the most impacted metals (i.e., those that form the very strongest complexes with picolinate). There are no leachate data on these decontamination agents for the common burial technique (disposal of de-watered resins in high integrity containers) that can be used to evaluate potential hazards of these organo-radionuclide complexes.
Dawes, W.N. )
1993-04-01
This paper describes recent developments to a three-dimensional, unstructured mesh, solution-adaptive Navier-Stokes solver. By adopting a simple, pragmatic but systematic approach to mesh generation, the range of simulations that can be attempted is extended toward arbitrary geometries. The combined benefits of the approach result in a powerful analytical ability. Solutions for a wide range of flows are presented, including a transonic compressor rotor, a centrifugal impeller, a steam turbine nozzle guide vane with casing extraction belt, the internal coolant passage of a radial inflow turbine, and a turbine disk cavity flow.
INL Reactor Technology Complex Out-of-Service Buried Piping Hazards
Douglas M. Gerstner
2008-05-01
Idaho National Laboratory (INL) Reactor Technology Complex (RTC) buried piping and components are being characterized to determine if they should be managed as hazardous waste and subject to the Hazardous Waste Management Act /Resource Conservation and Recovery Act (RCRA). RTC buried piping and components involve both active piping and components from currently operating nuclear facilities, such as the Advanced Test Reactor (ATR), and inactive lines from facilities undergoing D&D activities. The issue exists as to the proper methods to analyze and control hazards associated with D&D activities on facilities collocated with existing operating nuclear facilities, or future collocated facilities being considered with the resurgent nuclear industry. During initial characterization activities, it was determined that residual radioactive material in several inactive RTC lines and components could potentially exceed hazard category (HC) 3 thresholds. In addition, concerns were raised as to how to properly isolate active nuclear facility piping and components from those inactive lines undergoing RCRA actions, and whether the operating facility safety basis could be impacted. Work was stopped, and a potential inadequacy in the safety analysis (PISA) was declared, even though no clear safety basis existed for the inactive, abandoned lines and equipment. An unreviewed safety question (USQ) and an occurrence report resulted. A HC 3 or greater Nuclear Facility/Activity for the buried piping and components was also declared in the occurrence report. A qualitative hazard assessment was developed to evaluate the potential hazards associated with characterization activities, and any potential effects on the safety basis of the collocated RTC operating nuclear facilities. The hazard assessment clearly demonstrated the low hazards associated with the activities based on form and dispersiblity of the radioactive material in the piping and components. The hazard assessment developed
Evans, Robert M.
1976-10-05
1. A neutronic reactor having a moderator, coolant tubes traversing the moderator from an inlet end to an outlet end, bodies of material fissionable by neutrons of thermal energy disposed within the coolant tubes, and means for circulating water through said coolant tubes characterized by the improved construction wherein the coolant tubes are constructed of aluminum having an outer diameter of 1.729 inches and a wall thickness of 0.059 inch, and the means for circulating a liquid coolant through the tubes includes a source of water at a pressure of approximately 350 pounds per square inch connected to the inlet end of the tubes, and said construction including a pressure reducing orifice disposed at the inlet ends of the tubes reducing the pressure of the water by approximately 150 pounds per square inch.
NASA Astrophysics Data System (ADS)
Sakami, M.; Charette, A.; Le Dez, V.
1996-10-01
This paper describes a new approach for determining the radiative intensity and temperature fields in a semi-transparent medium for coupled radiative - conductive heat transfer in two-dimensional enclosures. The boundary surfaces are uniformly gray with prescribed emissivities and temperatures. The medium is radiatively absorbing - emitting - scattering and gray. The method is a modification of the discrete ordinates method based on the incorporation of directional ray propagation relations within the cells. The algorithm is applicable to enclosures of arbitrary geometry and does not generate numerical oscillations and negative intensities which can appear in the traditional technique. This is made possible by solving the radiative transfer equation exactly along a set of discretized directions. The method can handle triangular grids of any type, structured or unstructured, and is thus compatible with the finite element technique - which is used for the conduction part of the present coupled problem. A summary of the basic equations is given, followed by a brief assessment of the method for pure radiation. Cases of combined conduction - radiation are then presented and the results are compared with those obtained by other researchers. It is shown that the method has no limitation with respect to geometry and is accurate over a wide range of optical thicknesses.
Wachter, Erin; Zamora, Ana; Heidary, David K; Ruiz, José; Glazer, Edith C
2016-08-01
Two thermally activated ruthenium(ii) polypyridyl complexes, cis-Ru(bpy)2Cl2 and trans-Ru(qpy)Cl2 were investigated to determine the impact of the geometric arrangement of the exchangable ligands on the potential of the compounds to act as chemotherapeutics. In contrast to the geometry requirements for cisplatin, trans-Ru(qpy)Cl2 was 7.1-9.5× more cytotoxic than cis-Ru(bpy)2Cl2. This discovery could open up a new area of metal-based chemotherapeutic research. PMID:27352966
The Complex Accretion Geometry of GX 339-4 as Seen by NuSTAR and Swift
NASA Astrophysics Data System (ADS)
Fürst, F.; Nowak, M. A.; Tomsick, J. A.; Miller, J. M.; Corbel, S.; Bachetti, M.; Boggs, S. E.; Christensen, F. E.; Craig, W. W.; Fabian, A. C.; Gandhi, P.; Grinberg, V.; Hailey, C. J.; Harrison, F. A.; Kara, E.; Kennea, J. A.; Madsen, K. K.; Pottschmidt, K.; Stern, D.; Walton, D. J.; Wilms, J.; Zhang, W. W.
2015-08-01
We present spectral analyses of five Nuclear Spectroscopic Telescope Array and Swift observations of GX 339-4 taken during a failed outburst during the summer of 2013. These observations cover Eddington luminosity fractions in the range ≈0.9%-6%. Throughout this outburst GX 339-4 stayed in the hard state and all five observations show similar X-ray spectra, with a hard power law with a photon index near 1.6, and significant contribution from reflection. Using simple reflection models we find unrealistically high iron abundances. Allowing for different photon indices for the continuum incident on the reflector relative to the underlying observed continuum results in a statistically better fit and reduced iron abundances. With a photon index around 1.3, the input power law on the reflector is significantly harder than that which is directly observed. We study the influence of different emissivity profiles and geometries and consistently find an improvement when using separate photon indices. The inferred inner accretion disk radius is strongly model dependent, but we do not find evidence for a truncation radius larger than 100 {r}g in any model. The data do not allow independent spin constraints, but the results are consistent with the literature (i.e., a\\gt 0). Our best-fit models indicate an inclination angle in the range 40°-60°, consistent with limits on the orbital inclination but higher than reported in the literature using standard reflection models. The iron line around 6.4 keV is clearly broadened, and we detect a superimposed narrow core as well. This core originates from a fluorescent region outside the influence of the strong gravity of the black hole. Additionally, we discuss possible geometries.
Halime, Zakaria; Kieber-Emmons, Matthew T.; Qayyum, Munzarin F.; Mondal, Biplab; Puiu, Simona C.; Chufán, Eduardo E.; Sarjeant, Amy A. N.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; Karlin, Kenneth D.
2010-01-01
The nature of the ligand is an important aspect of controlling structure and reactivity in coordination chemistry. In connection with our study of heme/copper/oxygen reactivity relevant to cytochrome c oxidase O2-reduction chemistry, we compare the molecular and electronic structure of two high-spin heme-peroxo-copper [FeIII-O22--CuII]+ complexes containing N4-tetradentate (1) or N3-tridentate (2) copper ligands. Combining previously reported and new resonance Raman and EXAFS data coupled to DFT calculations we report a geometric structure and more complete electronic description of the high-spin heme-peroxo-copper complexes 1 and 2, which establish μ-(O22-) side-on to the FeIII and end-on to CuII (μ-η2:η1) binding for the complex 1 but side-on/side-on (μ-η2:η2) μ-peroxo coordination for the complex 2. We also compare and summarize the differences and similarities of these two complexes in their reactivity toward CO, PPh3, acid and phenols. The comparison of a new X-ray structure of μ-oxo complex 2a with the previously reported 1a X-ray structure, two thermal decomposition products respectively of 2 and 1, reveals a considerable difference in the Fe-O-Cu angle between the two μ-oxo complexes (∠Fe-O-Cu = 178.2° in 1a, ∠Fe-O-Cu = 149.5° in 2a). The reaction of 2 with one equivalent of exogenous N-donor axial base leads to the formation of a distinctive low-temperature stable, low-spin heme-O2-Cu complex (2b), but under the same conditions the addition of an axial base to 1 leads to the dissociation of the heme-peroxo-Cu assembly and the release of O2. 2b reacts with phenols performing hydrogen-atom (e– + H+) abstraction resulting in O-O bond cleavage and the formation of high-valent ferryl [FeIV=O] complex (2c). The nature of 2c was confirmed by comparison of its spectroscopic features and reactivity with those of an independently prepared ferryl complex. The phenoxyl radical generated by the hydrogen-atom abstraction was either 1) directly detected
NASA Astrophysics Data System (ADS)
Guittienne, Ph; Jacquier, R.; Howling, A. A.; Furno, I.
2015-12-01
Measurements and analysis of a radio-frequency planar antenna are presented for applications in inductively-coupled plasma processing. The network of inductive and capacitive elements exhibits high currents under resonance which are efficient for plasma generation. Mode frequencies and impedances are accurately calculated by accounting for the mutual partial inductances using the impedance matrix. The effect of plasma inductive coupling on mode frequency shift and mode impedance is estimated using the complex image method, giving good agreement with experiment. It is proposed that the complex image method combined with the partial inductance concept (see the accompanying paper, Part I (Howling et al 2015 Plasma Sources Sci. Technol. 24 065014)) offers a general way to calculate the impedance characteristics of inductively-coupled plasma sources in planar geometry.
Li, Jing; Han, Yuan; Cao, Fan; Wei, Rong-Min; Zhang, Yi-Quan; Song, You
2016-05-31
A distorted octahedral Co(II) complex is reported with homoscorpionate ligands. This complex comprised a field-induced single-molecule magnet, showing two slow relaxation processes under a low dc field (<800 Oe) and only one process under a high dc field (≥800 Oe), which was an unusually discovery for 3d metal ions. On the basis of the ac magnetic data, we show for the first time that one of the slow relaxation processes in the low dc field originates from intermolecular dipolar interactions. Interestingly, the Raman process is predominant in the spin reversal relaxation process. The origin of the behaviours of the complex was elucidated by ab initio calculations. PMID:27180637
Holomorphic Parabolic Geometries and Calabi-Yau Manifolds
NASA Astrophysics Data System (ADS)
McKay, Benjamin
2011-09-01
We prove that the only complex parabolic geometries on Calabi-Yau manifolds are the homogeneous geometries on complex tori. We also classify the complex parabolic geometries on homogeneous compact Kähler manifolds.