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Sample records for complex geometry reactor

  1. Multiphysics Simulations of the Complex 3D Geometry of the High Flux Isotope Reactor Fuel Elements Using COMSOL

    SciTech Connect

    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.

  2. Emergent Complex Network Geometry

    PubMed Central

    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

  3. Documentation for MeshKit - Reactor Geometry (&mesh) Generator

    SciTech Connect

    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.

  4. Hyperbolic geometry of complex networks.

    PubMed

    Krioukov, Dmitri; Papadopoulos, Fragkiskos; Kitsak, Maksim; Vahdat, Amin; Boguñá, Marián

    2010-09-01

    We develop a geometric framework to study the structure and function of complex networks. We assume that hyperbolic geometry underlies these networks, and we show that with this assumption, heterogeneous degree distributions and strong clustering in complex networks emerge naturally as simple reflections of the negative curvature and metric property of the underlying hyperbolic geometry. Conversely, we show that if a network has some metric structure, and if the network degree distribution is heterogeneous, then the network has an effective hyperbolic geometry underneath. We then establish a mapping between our geometric framework and statistical mechanics of complex networks. This mapping interprets edges in a network as noninteracting fermions whose energies are hyperbolic distances between nodes, while the auxiliary fields coupled to edges are linear functions of these energies or distances. The geometric network ensemble subsumes the standard configuration model and classical random graphs as two limiting cases with degenerate geometric structures. Finally, we show that targeted transport processes without global topology knowledge, made possible by our geometric framework, are maximally efficient, according to all efficiency measures, in networks with strongest heterogeneity and clustering, and that this efficiency is remarkably robust with respect to even catastrophic disturbances and damages to the network structure.

  5. Complex geometry and string theory

    NASA Astrophysics Data System (ADS)

    Morozov, A. Y.; Perelomov, A. M.

    1990-06-01

    The analytic properties of string theory are reviewed. It is demonstrated that the theory of strings is connected with contemporary fields of complex geometry. A massless classical point-like particle which moves in Minkowski space of D dimensions is considered. The formulation used to develop string theory is based on the Polyakov approach. In order to find the quantum scattering amplitude in the Polyakov approach, the functional integral over all Riemannian surfaces is calculated. The simplest case of the amplitude of vacuum-vacuum transitions Z of a closed string is considered. The description of linear bundles in the divisor terms is given.

  6. Phase distribution in complex geometry conduits

    SciTech Connect

    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.

  7. Nodal equivalence theory for hexagonal geometry, thermal reactor analysis

    SciTech Connect

    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.

  8. Network geometry with flavor: From complexity to quantum geometry.

    PubMed

    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

  9. 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

  10. Turbulent flow computations in complex geometries

    NASA Astrophysics Data System (ADS)

    Burns, A. D.; Clarke, D. S.; Jones, I. P.; Simcox, S.; Wilkes, N. S.

    The nonstaggered-grid Navier-Stokes algorithm of Rhie and Chow (1983) and its implementation in the FLOW3D code (Burns et al., 1987) are described, with a focus on their application to problems involving complex geometries. Results for the flow in a tile-lined burner and for the flow over an automobile model are presented in extensive graphs and discussed in detail, and the advantages of supercomputer vectorization of the code are considered.

  11. Effectivizing the geometry of the curve complex

    NASA Astrophysics Data System (ADS)

    Aougab, Tarik

    This thesis is devoted to understanding how the geometry of the curve complex of a surface S, the Teichmuller space of S, and of the mapping class group of S explicitly depend on the underlying topology of S. Moreover, this thesis demonstrates that the geometry of the mapping class group, and the tools used to study this geometry such as Masur and Minsky's celebrated distance formula, can be used to answer basic, but surprisingly challenging questions related to the combinatorial properties of curves on surfaces. In particular, we prove that all curve graphs are uniformly hyperbolic, independent of the topology of the underlying surface. We also give effective versions of several results regarding train track splitting sequences, and the subset of the curve graph corresponding to curves which bound disks in a handlebody. Finally, we study the local geometry of a family of curve graphs all related to the same surface, and specifically we give upper and lower bounds on the maximum size of a complete subgraph for these graphs.

  12. Managing search complexity in linguistic geometry.

    PubMed

    Stilman, B

    1997-01-01

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

  13. Ultrasonic ray models for complex geometries

    NASA Astrophysics Data System (ADS)

    Schumm, A.

    2000-05-01

    Computer Aided Design techniques have become an inherent part of many industrial applications and are also gaining popularity in Nondestructive Testing. In sound field calculations, CAD representations can contribute to one of the generic problem in ultrasonic modeling, the wave propagation in complex geometries. Ray tracing codes were the first to take account of the geometry, providing qualitative information on beam propagation, such as geometrical echoes, multiple sound paths and possible conversions between wave modes. The forward ray tracing approach is intuitive and straightforward and can evolve towards a more quantitative code if transmission, divergence and polarization information is added. If used to evaluate the impulse response of a given geometry, an approximated time-dependent received signal can be obtained after convolution with the excitation signal. The more accurate reconstruction of a sound field after interaction with a geometrical interface according to ray theory requires inverse (or Fermat) ray-tracing to obtain the contribution of each elementary point source to the field at a given observation point. The resulting field of a finite transducer can then be obtained after integration over all point sources. While conceptionally close to classical ray tracing, this approach puts more stringent requirements on the CAD representation employed and is more difficult to extend towards multiple interfaces. In this communication we present examples for both approaches. In a prospective step, the link between both ray techniques is shown, and we illustrate how a combination of both approaches contributes to the solution of an industrial problem.

  14. Multiphase flows in confinement with complex geometries

    NASA Astrophysics Data System (ADS)

    Aymard, Benjamin; Pradas, Marc; Vaes, Urbain; Kalliadasis, Serafim

    2016-11-01

    Understanding the dynamics of immiscible fluids in confinement is crucial in numerous applications such as oil recovery, fuel cells and the rapidly growing field of microfluidics. Complexities such as microstructures, chemical-topographical heterogeneities or porous membranes, can often induce non-trivial effects such as critical phenomena and phase transitions . The dynamics of confined multiphase flows may be efficiently described using diffuse-interface theory, leading to the Cahn-Hilliard-Navier-Stokes(CHNS) equations with Cahn wetting boundary conditions. Here we outline an efficient numerical method to solve the CHNS equations using advanced geometry-capturing mesh techniques both in two and three dimensional scenarios. The methodology is applied to two different systems: a droplet on a spatially chemical-topographical heterogeneous substrateand a microfluidic separator.

  15. Eddy Current Flexible Probes for Complex Geometries

    NASA Astrophysics Data System (ADS)

    Gilles-Pascaud, C.; Decitre, J. M.; Vacher, F.; Fermon, C.; Pannetier, M.; Cattiaux, G.

    2006-03-01

    The inspection of materials used in aerospace, nuclear or transport industry is a critical issue for the safety of components exposed to stress or/and corrosion. The industry claims for faster, more sensitive, and more flexible techniques. Technologies based on Eddy Current (EC) flexible array probe and magnetic sensor with high sensitivity such as giant magneto-resistance (GMR) could be a good solution to detect surface-breaking flaws in complex shaped surfaces. The CEA has recently developed, with support from the French Institute for Radiological Protection and Nuclear Safety (IRSN), a flexible array probe based on micro-coils etched on Kapton. The probe's performances have been assessed for the inspection of reactor residual heat removal pipes, and for aeronautical applications within the framework of the European project VERDICT. The experimental results confirm the very good detection of narrow cracks on plane and curve shaped surfaces. This paper also describes the recent progresses concerning the application of GMR sensors to EC testing, and the results obtained for the detection of small surface breaking flaws.

  16. Geometry of complex networks and topological centrality

    NASA Astrophysics Data System (ADS)

    Ranjan, Gyan; Zhang, Zhi-Li

    2013-09-01

    We explore the geometry of complex networks in terms of an n-dimensional Euclidean embedding represented by the Moore-Penrose pseudo-inverse of the graph Laplacian (L). The squared distance of a node i to the origin in this n-dimensional space (lii+), yields a topological centrality index, defined as C∗(i)=1/lii+. In turn, the sum of reciprocals of individual node centralities, ∑i1/C∗(i)=∑ilii+, or the trace of L, yields the well-known Kirchhoff index (K), an overall structural descriptor for the network. To put into context this geometric definition of centrality, we provide alternative interpretations of the proposed indices that connect them to meaningful topological characteristics - first, as forced detour overheads and frequency of recurrences in random walks that has an interesting analogy to voltage distributions in the equivalent electrical network; and then as the average connectedness of i in all the bi-partitions of the graph. These interpretations respectively help establish the topological centrality (C∗(i)) of node i as a measure of its overall position as well as its overall connectedness in the network; thus reflecting the robustness of i to random multiple edge failures. Through empirical evaluations using synthetic and real world networks, we demonstrate how the topological centrality is better able to distinguish nodes in terms of their structural roles in the network and, along with Kirchhoff index, is appropriately sensitive to perturbations/re-wirings in the network.

  17. Surface grid generation for complex three-dimensional geometries

    NASA Astrophysics Data System (ADS)

    Luh, Raymond Ching-Chung

    1988-10-01

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

  18. Surface grid generation for complex three-dimensional geometries

    NASA Technical Reports Server (NTRS)

    Luh, Raymond Ching-Chung

    1988-01-01

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

  19. Surface grid generation for complex three-dimensional geometries

    NASA Technical Reports Server (NTRS)

    Luh, Raymond Ching-Chung

    1988-01-01

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

  20. MONTE CARLO SIMULATIONS OF PERIODIC PULSED REACTOR WITH MOVING GEOMETRY PARTS

    SciTech Connect

    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.

  1. Complex Geometry Creation and Turbulent Conjugate Heat Transfer Modeling

    SciTech Connect

    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.

  2. 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.

  3. Unstructured Cartesian/prismatic grid generation for complex geometries

    NASA Technical Reports Server (NTRS)

    Karman, Steve L., Jr.

    1995-01-01

    The generation of a hybrid grid system for discretizing complex three dimensional (3D) geometries is described. The primary grid system is an unstructured Cartesian grid automatically generated using recursive cell subdivision. This grid system is sufficient for computing Euler solutions about extremely complex 3D geometries. A secondary grid system, using triangular-prismatic elements, may be added for resolving the boundary layer region of viscous flows near surfaces of solid bodies. This paper describes the grid generation processes used to generate each grid type. Several example grids are shown, demonstrating the ability of the method to discretize complex geometries, with very little pre-processing required by the user.

  4. 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.

  5. A functional approach to geometry optimization of complex systems

    NASA Astrophysics Data System (ADS)

    Maslen, P. E.

    A quadratically convergent procedure is presented for the geometry optimization of complex systems, such as biomolecules and molecular complexes. The costly evaluation of the exact Hessian is avoided by expanding the density functional to second order in both nuclear and electronic variables, and then searching for the minimum of the quadratic functional. The dependence of the functional on the choice of nuclear coordinate system is described, and illustrative geometry optimizations using Cartesian and internal coordinates are presented for Taxol™.

  6. Algebraic grid generation for complex geometries

    NASA Technical Reports Server (NTRS)

    Shih, T. I.-P.; Bailey, R. T.; Nguyen, H. L.; Roelke, R. J.

    1991-01-01

    An efficient computer program called GRID2D/3D has been developed to generate single and composite grid systems within geometrically complex two- and three-dimensional (2D and 3D) spatial domains that can deform with time. GRID2D/3D generates single grid systems by using algebraic grid generation methods based on transfinite interpolation. The distribution of grid points within the spatial domain is controlled by stretching functions and grid lines can intersect boundaries of the spatial domain orthogonally. GRID2D/3D generates composite grid systems by patching together two or more single grid systems. The patching can be discontinuous or continuous. For 2D spatial domains the boundary curves are constructed by using either cubic or tension spline interpolation. For 3D spatial domains the boundary surfaces are constructed by using a new technique, developed in this study, referred to as 3D bidirectional Hermite interpolation.

  7. Verification of a neutronic code for transient analysis in reactors with Hex-z geometry

    SciTech Connect

    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)

  8. 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.

  9. A 'transient' automated mapping procedure for complex geometries

    NASA Technical Reports Server (NTRS)

    Raad, Peter E.; White, James W.

    1988-01-01

    A numerical procedure is presented which is applicable to the general curvilinear mappings of complex geometries and is unrestricted by slow convergence or strong dependence on the initial conditions of physical space. The scheme, employing a time-dependent factored-implicit scheme, is shown to be general and robust. In the illustrative applications presented, complex, closed geometries are routinely mapped even when they begin with unreasonable initial conditions created through the analytical and computer graphics inputs. Due to the natural damping introduced into the governing equations, fast convergence is achieved and high stability is observed.

  10. Application of a maximum-entropy technique to spherical geometry in radiative transfer and reactor physics

    NASA Astrophysics Data System (ADS)

    Degheidy, A. R.; Madkour, M. A.

    1993-05-01

    The maximum-entropy technique is used to solving three problems in radiative transfer and reactor physics involving spherical geometry. These problems are: (1) luminosity or the total energy emitted by a sphere, (2) neutron capture probability, and (3) the albedo problem. Numerical calculations are done and compared with the exact values as well as with Pade's approximant results. The comparisons show that the maximum-entropy results are very good and converge to the exact results.

  11. Natural circulation in a VVER reactor geometry: Experiments with the PACTEL facility and Cathare simulations

    SciTech Connect

    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.

  12. Heterometallic antenna−reactor complexes for photocatalysis

    PubMed Central

    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

  13. Heterometallic antenna-reactor complexes for photocatalysis.

    PubMed

    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

    2016-08-09

    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.

  14. Generalized complex geometry, generalized branes and the Hitchin sigma model

    NASA Astrophysics Data System (ADS)

    Zucchini, Roberto

    2005-03-01

    Hitchin's generalized complex geometry has been shown to be relevant in compactifications of superstring theory with fluxes and is expected to lead to a deeper understanding of mirror symmetry. Gualtieri's notion of generalized complex submanifold seems to be a natural candidate for the description of branes in this context. Recently, we introduced a Batalin-Vilkovisky field theoretic realization of generalized complex geometry, the Hitchin sigma model, extending the well known Poisson sigma model. In this paper, exploiting Gualtieri's formalism, we incorporate branes into the model. A detailed study of the boundary conditions obeyed by the world sheet fields is provided. Finally, it is found that, when branes are present, the classical Batalin-Vilkovisky cohomology contains an extra sector that is related non trivially to a novel cohomology associated with the branes as generalized complex submanifolds.

  15. A Simple Quality Triangulation Algorithm for Complex Geometries

    USDA-ARS?s Scientific Manuscript database

    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 ...

  16. 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…

  17. 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…

  18. Neutronic Assessment of Transmutation Target Compositions in Heterogeneous Sodium Fast Reactor Geometries

    SciTech Connect

    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.

  19. Geometric transitions, topological strings, and generalized complex geometry

    NASA Astrophysics Data System (ADS)

    Chuang, Wu-Yen

    Mirror symmetry is one of the most beautiful symmetries in string theory. It helps us very effectively gain insight 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-Kahlerity." In this thesis we demonstrate how to construct a new class of symplectic non-Kahler and complex non-Kahler string theory vacua via geometric transitions. The class admits a mirror pairing by construction. From a variety of sources, including supergravity and KK reduction on SU(3) structure manifolds, we conclude that string theory connects Calabi-Yau spaces to both complex non-Kahler and symplectic non-Kahler 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) worldsheet theory with non-trivial H flux turned on. We show that the usual Kahler 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.

  20. Geometric Transitions, Topological Strings, and Generalized Complex Geometry

    SciTech Connect

    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.

  1. 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.

  2. Comparative study of sonochemical reactors with different geometry using thermal and chemical probes.

    PubMed

    Nikitenko, S I; Le Naour, C; Moisy, P

    2007-03-01

    Laboratory scale 20 kHz sonochemical reactors with different geometries have been tested using thermal probes, the kinetics of H(2)O(2) formation, and the kinetics of diphenylmethane (DPhM) sonochemical darkening. Results revealed that the overall sonochemical reaction rates in H(2)O and DPhM are driven by the total absorbed acoustic energy and roughly independent the geometry of the studied reactors. However, the sonochemical efficiency, defined as eta=VG/S, where G is a sonochemical yield of H(2)O(2), V is a volume of sonicated liquid, and S is a surface of the sonotrode, was proved to increase with the decrease of S. This phenomenon was explained by growing of the maximum cavitating bubble size with ultrasonic intensity and its independence towards the specific absorbed acoustic power. For the cleaning bath reactor the kinetics of the sonochemical reactions in H(2)O and DPhM depends strongly on the reaction vessel materials: the reaction rates decreased with the increase of the materials elasticity. Kinetic study of H(2)SO(4) sonolysis using a sonoreactor without direct contact with titanium sonotrode showed that sulphate anion is an effective scavenger of OH() radicals formed during water sonolysis.

  3. Three-dimensional representation of complex muscle architectures and geometries.

    PubMed

    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.

  4. SOLVING PDES IN COMPLEX GEOMETRIES: A DIFFUSE DOMAIN APPROACH

    PubMed Central

    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

  5. The effect of reactor geometry on the synthesis of graphene materials in plasma jets

    NASA Astrophysics Data System (ADS)

    Shavelkina, M. B.; Amirov, R. H.; Shatalova, T. B.

    2017-05-01

    The possibility of synthesis of graphene and graphane (hydrogenated graphene) using the decomposition of hydrocarbons by thermal plasma has been investigated. Investigations of the influence of the plasma-forming gas on the efficiency of synthesis and the morphology of graphene materials were carried out. The synthesis products have been characterized by the methods of scanning microscopy, Raman spectroscopy and thermal analysis. It is found that the morphology of graphene materials is affected by the geometry of the reactor. It was demonstrated that the obtained graphene materials are uniformly distributed in the volume of plastic based on cyanate ester resins under mixing.

  6. Transport phenomena and the effects of reactor geometry for epitaxial GaN growth in a vertical MOCVD reactor

    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.

  7. 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.

  8. Radiation Trapping in Electrodeless Lamps: Complex Geometries and Operating Conditions

    NASA Astrophysics Data System (ADS)

    Rajaraman, Kapil; Kushner, Mark J.

    2003-10-01

    Electrodeless gas discharges are finding increasing applications as lighting sources, especially for Ar/Hg based fluorescent lamps. The particulars of resonance radiation trapping from Hg are important considerations in the design of these sources. For simple geometries, analytical formulas for the radiation trapping factors can be derived. For many lamp designs, however, the geometries are complex, and there are spatially non-uniform densities of the emitting and absorbing atoms. To address these complexities, a Monte Carlo model for resonance radiation transport has been developed which accounts for frequency resolved emission and absorption. This radiation transport model has been integrated into a 2-D self-consistent plasma equipment model which accounts for electromagnetics, electron energy transport, and heavy particle transport, and the solution of the Poisson's equation. The influence of the lamp geometry has been studied by varying the size and shape of bulb, as well as the number and positions of the inductive coils. The coil frequency, coil power, cold-spot temperature and the initial pressure were varied to investigate their effects on the trapping factors.

  9. 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.

  10. Fractal geometry of a complex plumage trait reveals bird's quality.

    PubMed

    Pérez-Rodríguez, Lorenzo; Jovani, Roger; Mougeot, François

    2013-03-22

    Animal coloration is key in natural and sexual selection, playing significant roles in intra- and interspecific communication because of its linkage to individual behaviour, genetics and physiology. Simple animal traits such as the area or the colour intensity of homogeneous patches have been profusely studied. More complex patterns are widespread in nature, but they escape our understanding because their variation is difficult to capture effectively by standard, simple measures. Here, we used fractal geometry to quantify inter-individual variation in the expression of a complex plumage trait, the heterogeneous black bib of the red-legged partridge (Alectoris rufa). We show that a higher bib fractal dimension (FD) predicted better individual body condition, as well as immune responsiveness, which is condition-dependent in our study species. Moreover, when food intake was experimentally reduced during moult as a means to reduce body condition, the bib's FD significantly decreased. Fractal geometry therefore provides new opportunities for the study of complex animal colour patterns and their roles in animal communication.

  11. Geometry and cooperativity effects in adenosine-carboxylic acid complexes.

    PubMed

    Schlund, Sebastian; Mladenovic, Milena; Basílio Janke, Eline M; Engels, Bernd; Weisz, Klaus

    2005-11-23

    NMR experiments and theoretical investigations were performed on hydrogen bonded complexes of specifically 1- and 7-15N-labeled adenine nucleosides with carboxylic acids. By employing a freonic solvent of CDClF2 and CDF3, NMR spectra were acquired at temperatures as low as 123 K, where the regime of slow hydrogen bond exchange is reached and several higher-order complexes were found to coexist in solution. Unlike acetic acid, chloroacetic acid forms Watson-Crick complexes with the proton largely displaced from oxygen to the nitrogen acceptor in an ion pairing structure. Calculated geometries and chemical shifts of the proton in the hydrogen bridge favorably agree with experimentally determined values if vibrational averaging and solvent effects are taken into account. The results indicate that binding a second acidic ligand at the adenine Hoogsteen site in a ternary complex weakens the hydrogen bond to the Watson-Crick bound carboxylic acid. However, substituting a second adenine nucleobase for a carboxylic acid in the trimolecular complex leads to cooperative binding at Watson-Crick and Hoogsteen faces of adenosine.

  12. Input graph: the hidden geometry in controlling complex networks

    PubMed Central

    Zhang, Xizhe; Lv, Tianyang; Pu, Yuanyuan

    2016-01-01

    The ability to control a complex network towards a desired behavior relies on our understanding of the complex nature of these social and technological networks. The existence of numerous control schemes in a network promotes us to wonder: what is the underlying relationship of all possible input nodes? Here we introduce input graph, a simple geometry that reveals the complex relationship between all control schemes and input nodes. We prove that the node adjacent to an input node in the input graph will appear in another control scheme, and the connected nodes in input graph have the same type in control, which they are either all possible input nodes or not. Furthermore, we find that the giant components emerge in the input graphs of many real networks, which provides a clear topological explanation of bifurcation phenomenon emerging in dense networks and promotes us to design an efficient method to alter the node type in control. The findings provide an insight into control principles of complex networks and offer a general mechanism to design a suitable control scheme for different purposes. PMID:27901102

  13. Input graph: the hidden geometry in controlling complex networks

    NASA Astrophysics Data System (ADS)

    Zhang, Xizhe; Lv, Tianyang; Pu, Yuanyuan

    2016-11-01

    The ability to control a complex network towards a desired behavior relies on our understanding of the complex nature of these social and technological networks. The existence of numerous control schemes in a network promotes us to wonder: what is the underlying relationship of all possible input nodes? Here we introduce input graph, a simple geometry that reveals the complex relationship between all control schemes and input nodes. We prove that the node adjacent to an input node in the input graph will appear in another control scheme, and the connected nodes in input graph have the same type in control, which they are either all possible input nodes or not. Furthermore, we find that the giant components emerge in the input graphs of many real networks, which provides a clear topological explanation of bifurcation phenomenon emerging in dense networks and promotes us to design an efficient method to alter the node type in control. The findings provide an insight into control principles of complex networks and offer a general mechanism to design a suitable control scheme for different purposes.

  14. 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.

  15. An adaptive fast multipole accelerated Poisson solver for complex geometries

    NASA Astrophysics Data System (ADS)

    Askham, T.; Cerfon, A. J.

    2017-09-01

    We present a fast, direct and adaptive Poisson solver for complex two-dimensional geometries based on potential theory and fast multipole acceleration. More precisely, the solver relies on the standard decomposition of the solution as the sum of a volume integral to account for the source distribution and a layer potential to enforce the desired boundary condition. The volume integral is computed by applying the FMM on a square box that encloses the domain of interest. For the sake of efficiency and convergence acceleration, we first extend the source distribution (the right-hand side in the Poisson equation) to the enclosing box as a C0 function using a fast, boundary integral-based method. We demonstrate on multiply connected domains with irregular boundaries that this continuous extension leads to high accuracy without excessive adaptive refinement near the boundary and, as a result, to an extremely efficient ;black box; fast solver.

  16. Methods of Information Geometry to model complex shapes

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  17. Elliptic Solvers with Adaptive Mesh Refinement on Complex Geometries

    SciTech Connect

    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.

  18. Towards numerical simulation of bubbly flows in complex geometries

    NASA Astrophysics Data System (ADS)

    Mattson, Michael; Mahesh, Krishnan

    2008-11-01

    We are developing the LES capability for bubbly flows in complex geometries using unstructured grids and an Euler--Lagrangian methodology. Two Lagrangian bubble models are considered: (i) the bubbles are treated as a dispersed phase in the carrier fluid, and individual bubbles are point particles governed by an equation for bubble motion and (ii) the force coupling method by Maxey et al. [Fluid Dyn. Res., 32 (1997), 143-156]. The evolution of the bubble radius (assuming spherical bubbles) is governed by the Rayleigh--Plesset equation and integrated using a Runge--Kutta integrator with adaptive time-stepping. The talk will discuss numerical issues and contrast results between the two methodologies. Numerical results ranging from the motion of individual bubbles in channels and around bodies to drag reduction by bubbles in turbulent channel flow will be presented.

  19. 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.

  20. Absolute calibration for complex-geometry biomedical diffuse optical spectroscopy

    NASA Astrophysics Data System (ADS)

    Mastanduno, Michael A.; Jiang, Shudong; El-Ghussein, Fadi; diFlorio-Alexander, Roberta; Pogue, Brian W.; Paulsen, Keith D.

    2013-03-01

    We have presented methodology to calibrate data in NIRS/MRI imaging versus an absolute reference phantom and results in both phantoms and healthy volunteers. This method directly calibrates data to a diffusion-based model, takes advantage of patient specific geometry from MRI prior information, and generates an initial guess without the need for a large data set. This method of calibration allows for more accurate quantification of total hemoglobin, oxygen saturation, water content, scattering, and lipid concentration as compared with other, slope-based methods. We found the main source of error in the method to be derived from incorrect assignment of reference phantom optical properties rather than initial guess in reconstruction. We also present examples of phantom and breast images from a combined frequency domain and continuous wave MRI-coupled NIRS system. We were able to recover phantom data within 10% of expected contrast and within 10% of the actual value using this method and compare these results with slope-based calibration methods. Finally, we were able to use this technique to calibrate and reconstruct images from healthy volunteers. Representative images are shown and discussion is provided for comparison with existing literature. These methods work towards fully combining the synergistic attributes of MRI and NIRS for in-vivo imaging of breast cancer. Complete software and hardware integration in dual modality instruments is especially important due to the complexity of the technology and success will contribute to complex anatomical and molecular prognostic information that can be readily obtained in clinical use.

  1. 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.

  2. Experimental and numerical investigation of shock wave propagation through complex geometry, gas continuous, two-phase media

    SciTech Connect

    Chien-Chih Liu, James

    1993-01-01

    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 falling molten lithium or Li2BeF4 (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.

  3. 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).

  4. Multigrid calculation of internal flows in complex geometries

    NASA Technical Reports Server (NTRS)

    Smith, K. M.; Vanka, S. P.

    1992-01-01

    The development, validation, and application of a general purpose multigrid solution algorithm and computer program for the computation of elliptic flows in complex geometries is presented. This computer program combines several desirable features including a curvilinear coordinate system, collocated arrangement of the variables, and Full Multi-Grid/Full Approximation Scheme (FMG/FAS). Provisions are made for the inclusion of embedded obstacles and baffles inside the flow domain. The momentum and continuity equations are solved in a decoupled manner and a pressure corrective equation is used to update the pressures such that the fluxes at the cell faces satisfy local mass continuity. Despite the computational overhead required in the restriction and prolongation phases of the multigrid cycling, the superior convergence results in reduced overall CPU time. The numerical scheme and selected results of several validation flows are presented. Finally, the procedure is applied to study the flowfield in a side-inlet dump combustor and twin jet impingement from a simulated aircraft fuselage.

  5. Aspects of Supersymmetric Field Theories and Complex Geometry

    NASA Astrophysics Data System (ADS)

    Crichigno, Patricio Marcos

    In this dissertation we study various aspects of Supersymmetric Quantum Field Theory and Complex Geometry. We focus on three main aspects. The first is general N = (2, 2) gauged linear sigma models involving semichiral fields. We show that integrating out the semichiral vector multiplet leads to the generalized potential for a hyperkahler manifold, providing a formulation of the hyperkahler quotient in a generalized setting. We then discuss a new quotient construction which leads to non-Kahler manifolds. The second problem we study is motivated by recent developments in the study of the Coulomb branch of supersymmetric theories with a hyperkahler moduli space. A crucial element in these developments is the expression for Darboux coordinates in the hyperkahler manifold. We give a simple derivation of this expression by using projective superspace techniques and we apply this to the study of the moduli space of theories with eight supercharges on R3 x S¹ and R3 x T². Finally, we study the partition function of three-dimensional Chern-Simons theories on S³ with affine ADE quivers. We give a general formula for the partition function of affine D-type quivers in terms of the Chern-Simons levels, providing a prediction for the volume of an infinite family of tri-Sasaki Einstein manifolds corresponding to the gravitational duals of such field theories.

  6. Towards DNS/LES of cavitating flows in complex geometries

    NASA Astrophysics Data System (ADS)

    Gnanaskandan, Aswin; Mahesh, Krishnan

    2012-11-01

    We are developing a numerical method for DNS/LES of turbulent cavitating flows in complex geometries. The multiphase medium is represented using a homogeneous equilibrium model that assumes thermal equilibrium between the liquid and the vapor phase. The governing equations are the compressible Navier Stokes equations for the liquid/vapor mixture along with a transport equation for the vapor mass fraction. A separate total energy equation is solved, as opposed to assuming isothermal flow. The unstructured compressible algorithm in (Park & Mahesh, AIAA Paper 2007-0722) has been extended to solve for multiphase flows. A characteristic filter based shock capturing scheme, extended to handle non-ideal gases and mixtures, is applied in a predictor-corrector approach, ensuring that the shock-capturing is active only in the regions of discontinuity. A segregated implicit method is used to address the stiffness of the system. We discuss our numerical method, validation using benchmark problems and its application to study cavitation behind a circular cylinder for three different cavitation numbers σ = 2.0, 1.0 and 0.7. This work is supported by the Office of Naval Research.

  7. Meeting on flows of granular materials in complex geometries

    SciTech Connect

    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.

  8. 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.

  9. Study Neutronic of Small Pb-Bi Cooled Non-Refuelling Nuclear Power Plant Reactor (SPINNOR) with Hexagonal Geometry Calculation

    NASA Astrophysics Data System (ADS)

    Nur Krisna, Dwita; Su'ud, Zaki

    2017-01-01

    Nuclear reactor technology is growing rapidly, especially in developing Nuclear Power Plant (NPP). The utilization of nuclear energy in power generation systems has been progressing phase of the first generation to the fourth generation. This final project paper discusses the analysis neutronic one-cooled fast reactor type Pb-Bi, which is capable of operating up to 20 years without refueling. This reactor uses Thorium Uranium Nitride as fuel and operating on power range 100-500MWtNPPs. The method of calculation used a computer simulation program utilizing the SRAC. SPINNOR reactor is designed with the geometry of hexagonal shaped terrace that radially divided into three regions, namely the outermost regions with highest percentage of fuel, the middle regions with medium percentage of fuel, and most in the area with the lowest percentage. SPINNOR fast reactor operated for 20 years with variations in the percentage of Uranium-233 by 7%, 7.75%, and 8.5%. The neutronic calculation and analysis show that the design can be optimized in a fast reactor for thermal power output SPINNOR 300MWt with a fuel fraction 60% and variations of Uranium-233 enrichment of 7%-8.5%.

  10. 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.

  11. Complex geometry in the entanglement entropy of fermionic chains

    NASA Astrophysics Data System (ADS)

    Ares, Filiberto; Esteve, José G.; Falceto, Fernando; Queiroz, Amilcar R. De

    The geometry of Riemann surfaces plays a relevant role in the study of entanglement entropy in the ground state of a free fermionic chain. Recently, a new symmetry for the entropy in non critical theories has been discovered. It is based on the Möbius transformations in a compact Riemann surface associated to the Hamiltonian of the system. Here, we argue how to extend it to critical theories supporting our conjectures with numerical tests. We also highlight the intriguing parallelism that exists with conformal symmetry in real space.

  12. Integral Solution for Diffraction Problems Involving Conducting Surfaces with Complex Geometries. 1. Theory

    DTIC Science & Technology

    1988-02-01

    involving conducting surfaces with complex geometries. I. Theory Mohamed F. El-Hewle and Richard 1. Cook Franh !. Seiler Research Laboratory, U.S. Air...can be generalized to a surface of an arbi- mittance are then employed with the new geometry- and trary coordinate function as follows. At a surface

  13. Influence of geometry on pressure and velocity distribution in packed-bed methanol steam reforming reactor

    NASA Astrophysics Data System (ADS)

    Ivanović, Ivana; Sedmak, Aleksandar; Milošević, Miloš; Cvetković, Ivana; Pohar, Andrej; Likozar, Blaž

    2017-07-01

    The main tasks of this research is to propose several changes in the packed bed micro methanol steam reformer geometry in order to ensure its performance. The reformer is an integral part of the existing indirect internal reforming high temperature PEMFC and most of its geometry is already defined. The space for remodeling is very limited.

  14. Theory of diffusion-influenced reactions in complex geometries.

    PubMed

    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.

  15. 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…

  16. 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…

  17. ACCELERATING FUSION REACTOR NEUTRONICS MODELING BY AUTOMATIC COUPLING OF HYBRID MONTE CARLO/DETERMINISTIC TRANSPORT ON CAD GEOMETRY

    SciTech Connect

    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).

  18. Energy-technological complex with reactor for torrefaction

    NASA Astrophysics Data System (ADS)

    Kuzmina, J. S.; Director, L. B.; Zaichenko, V. M.

    2016-11-01

    To eliminate shortcomings of raw plant materials pelletizing process with thermal treatment (low-temperature pyrolysis or torrefaction) can be applied. This paper presents a mathematical model of energy-technological complex (ETC) for combined production of heat, electricity and solid biofuels torrefied pellets. According to the structure the mathematical model consists of mathematical models of main units of ETC and the relationships between them and equations of energy and material balances. The equations describe exhaust gas straining action through a porous medium formed by pellets. Decomposition rate of biomass was calculated by using the gross-reaction diagram, which is responsible for the disintegration of raw material. A mathematical model has been tested according to bench experiments on one reactor module. From nomographs, designed for a particular configuration of ETC it is possible to determine the basic characteristics of torrefied pellets (rate of weight loss, heating value and heat content) specifying only two parameters (temperature and torrefaction time). It is shown that the addition of reactor for torrefaction to gas piston engine can improve the energy efficiency of power plant.

  19. 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.

  20. Compound complex curves: the authentic geometry of esthetic dentistry.

    PubMed

    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. Copyright © 2014 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  1. Twistor Geometry of Null Foliations in Complex Euclidean Space

    NASA Astrophysics Data System (ADS)

    Taghavi-Chabert, Arman

    2017-01-01

    We give a detailed account of the geometric correspondence between a smooth complex projective quadric hypersurface Q^n of dimension n ≥ 3, and its twistor space PT, defined to be the space of all linear subspaces of maximal dimension of Q^n. Viewing complex Euclidean space CE^n as a dense open subset of Q^n, we show how local foliations tangent to certain integrable holomorphic totally null distributions of maximal rank on CE^n can be constructed in terms of complex submanifolds of PT. The construction is illustrated by means of two examples, one involving conformal Killing spinors, the other, conformal Killing-Yano 2-forms. We focus on the odd-dimensional case, and we treat the even-dimensional case only tangentially for comparison.

  2. Generation of unstructured grids and Euler solutions for complex geometries

    NASA Technical Reports Server (NTRS)

    Loehner, Rainald; Parikh, Paresh; Salas, Manuel D.

    1989-01-01

    Algorithms are described for the generation and adaptation of unstructured grids in two and three dimensions, as well as Euler solvers for unstructured grids. The main purpose is to demonstrate how unstructured grids may be employed advantageously for the economic simulation of both geometrically as well as physically complex flow fields.

  3. Airlift column photobioreactors for Porphyridium sp. culturing: part I. effects of hydrodynamics and reactor geometry.

    PubMed

    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. Copyright © 2011 Wiley Periodicals, Inc.

  4. Numerical Analysis of Turbulent Flows in Channels of Complex Geometry

    NASA Astrophysics Data System (ADS)

    Farbos De Luzan, Charles

    The current study proposes to follow a systematic validated approach to applied fluid mechanics problems in order to evaluate the ability of different computational fluid dynamics (CFD) to be a relevant design tool. This systematic approach involves different operations such as grid sensitivity analyses, turbulence models comparison and appropriate wall treatments, in order to define case-specific optimal parameters for industrial applications. A validation effort is performed on each study, with particle image velocimetry (PIV) experimental results as the validating metric. The first part of the dissertation lays down the principles of validation, and presents the details of a grid sensitivity analysis, as well as a turbulence models benchmark. The models are available in commercial solvers, and in most cases the default values of the equations constants are retained. The validation experimental data is taken with a hot wire, and has served as a reference to validate multiple turbulence models for turbulent flows in channels. In a second part, the study of a coaxial piping system will compare a set of different steady Reynolds-Averaged Navier Stokes (RANS) turbulence models, namely the one equation model Spalart-Almaras, and two-equation-models standard k-epsilon, k-epsilon realizable, k-epsilon RNG, standard k-omega, k-omega SST, and transition SST. The geometry of interest involves a transition from an annulus into a larger one, where highly turbulent phenomena occur, such as recirculation and jet impingement. Based on a set of constraints that are defined in the analysis, a chosen model will be tested on new designs in order to evaluate their performance. The third part of this dissertation will address the steady-state flow patterns in a Viscosity-Sensitive Fluidic Diode (VSFD). This device is used in a fluidics application, and its originality lies in the fact that it does not require a control fluid in order to operate. This section will discuss the

  5. Spectral element methods for transitional flows, in complex geometries.

    SciTech Connect

    Fischer, P. F.; Kruse, G. W.; Loth, F.; Mathematics and Computer Science; Juniata Coll.; Univ. of Illinois

    2002-01-01

    We describe the development and implementation of an efficient spectral element code for simulating transitional flows in complex three-dimensional domains. Critical to this effort is the use of geometrically nonconforming elements that allow localized refinement in regions of interest, coupled with a stabilized high-order time-split formulation of the semi-discrete Navier-Stokes equations. Simulations of transition in a model of an arteriovenous graft illustrate the potential of this approach in biomechanical applications.

  6. Moving bed reactor setup to study complex gas-solid reactions.

    PubMed

    Gupta, Puneet; Velazquez-Vargas, Luis G; Valentine, Charles; Fan, Liang-Shih

    2007-08-01

    A moving bed scale reactor setup for studying complex gas-solid reactions has been designed in order to obtain kinetic data for scale-up purpose. In this bench scale reactor setup, gas and solid reactants can be contacted in a cocurrent and countercurrent manner at high temperatures. Gas and solid sampling can be performed through the reactor bed with their composition profiles determined at steady state. The reactor setup can be used to evaluate and corroborate model parameters accounting for intrinsic reaction rates in both simple and complex gas-solid reaction systems. The moving bed design allows experimentation over a variety of gas and solid compositions in a single experiment unlike differential bed reactors where the gas composition is usually fixed. The data obtained from the reactor can also be used for direct scale-up of designs for moving bed reactors.

  7. 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.

  8. 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.

  9. Quantic Superpositions and the Geometry of Complex Hilbert Spaces

    NASA Astrophysics Data System (ADS)

    Lehmann, Daniel

    2008-05-01

    The concept of a superposition is a revolutionary novelty introduced by Quantum Mechanics. If a system may be in any one of two pure states x and y, we must consider that it may also be in any one of many superpositions of x and y. An in-depth analysis of superpositions is proposed, in which states are represented by one-dimensional subspaces, not by unit vectors as in Dirac’s notation. Superpositions must be considered when one cannot distinguish between possible paths, i.e., histories, leading to the current state of the system. In such a case the resulting state is some compound of the states that result from each of the possible paths. States can be compounded, i.e., superposed in such a way only if they are not orthogonal. Since different classical states are orthogonal, the claim implies no non-trivial superpositions can be observed in classical systems. The parameter that defines such compounds is a proportion defining the mix of the different states entering the compound. Two quantities, p and θ, both geometrical in nature, relate one-dimensional subspaces in complex Hilbert spaces: the first one is a measure of proximity relating two rays, the second one is an angle relating three rays. The properties of superpositions with respect to those two quantities are studied. The algebraic properties of the operation of superposition are very different from those that govern linear combination of vectors.

  10. BWR (boiling water reactor) lattice analysis using true geometry as compared to CPM-2

    SciTech Connect

    Knott, D.; Baratta, A. )

    1989-11-01

    Conventional lattice physics codes perform the two-dimensional transport calculation using an approximated geometry, whereby all pin cells are homogenized following the spectral calculations. To better calculate the true flux within the gadolinia cells, the two-dimensional transport calculation is performed in the true geometry of the lattice using KRAM, a two-dimensional characteristics solution of the transport equation. Normal fuel cells are modeled using three regions (cylindrical fuel and clad regions within a square moderator region), while fuel regions containing gad are subdivided into many annular subregions, thereby better approximating the self-shielding effect of the gad. The characteristics method breaks the system being analyzed into regions of constant flux, as in collision probability methods, and it is, therefore, desirable to minimize the size of these regions. To this end, then, each pin cell is further subdivided diagonally into quadrants.

  11. Modeling of divertor geometry effects in China fusion engineering testing reactor by SOLPS/B2-Eirene

    SciTech Connect

    Zhao, M. L.; Chen, Y. P.; Li, G. Q.; Luo, Z. P.; Guo, H. Y.; Ye, M. Y.; 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.

  12. Micro-vascular shape-memory polymer actuators with complex geometries obtained by laser stereolithography

    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.

  13. Two-phase flow in complex geometries: A diffuse domain approach

    PubMed Central

    Aland, S.; Voigt, A.

    2011-01-01

    We present a new method for simulating two-phase flows in complex geometries, taking into account contact lines separating immiscible incompressible components. We combine the diffuse domain method for solving PDEs in complex geometries with the diffuse-interface (phase-field) method for simulating multiphase flows. In this approach, the complex geometry is described implicitly by introducing a new phase-field variable, which is a smooth approximation of the characteristic function of the complex domain. The fluid and component concentration equations are reformulated and solved in larger regular domain with the boundary conditions being implicitly modeled using source terms. The method is straightforward to implement using standard software packages; we use adaptive finite elements here. We present numerical examples demonstrating the effectiveness of the algorithm. We simulate multiphase flow in a driven cavity on an extended domain and find very good agreement with results obtained by solving the equations and boundary conditions in the original domain. We then consider successively more complex geometries and simulate a droplet sliding down a rippled ramp in 2D and 3D, a droplet flowing through a Y-junction in a microfluidic network and finally chaotic mixing in a droplet flowing through a winding, serpentine channel. The latter example actually incorporates two different diffuse domains: one describes the evolving droplet where mixing occurs while the other describes the channel. PMID:21918638

  14. Identification of different coordination geometries by XAFS in copper(II) complexes with trimesic acid

    NASA Astrophysics Data System (ADS)

    Gaur, A.; Klysubun, W.; Soni, Balram; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

    2016-10-01

    X-ray absorption spectroscopy (XAS) is very useful in revealing the information about geometric and electronic structure of a transition-metal absorber and thus commonly used for determination of metal-ligand coordination. But XAFS analysis becomes difficult if differently coordinated metal centers are present in a system. In the present investigation, existence of distinct coordination geometries around metal centres have been studied by XAFS in a series of trimesic acid Cu(II) complexes. The complexes studied are: Cu3(tma)2(im)6 8H2O (1), Cu3(tma)2(mim)6 17H2O (2), Cu3(tma)2(tmen)3 8.5H2O (3), Cu3(tma) (pmd)3 6H2O (ClO4)3 (4) and Cu3(tma)2 3H2O (5). These complexes have not only Cu metal centres with different coordination but in complexes 1-3, there are multiple coordination geometries present around Cu centres. Using XANES spectra, different coordination geometries present in these complexes have been identified. The variation observed in the pre-edge features and edge features have been correlated with the distortion of the specific coordination environment around Cu centres in the complexes. XANES spectra have been calculated for the distinct metal centres present in the complexes by employing ab-initio calculations. These individual spectra have been used to resolve the spectral contribution of the Cu centres to the particular XANES features exhibited by the experimental spectra of the multinuclear complexes. Also, the variation in the 4p density of states have been calculated for the different Cu centres and then correlated with the features originated from corresponding coordination of Cu. Thus, these spectral features have been successfully utilized to detect the presence of the discrete metal centres in a system. The inferences about the coordination geometry have been supported by EXAFS analysis which has been used to determine the structural parameters for these complexes.

  15. Evaluation of Corona Reactors of Several Geometries for a Plasma Assisted Nitrogen Oxide Emission Reduction Device

    SciTech Connect

    Herling, Darrell R.; Smith, Monty R.; Hemingway, Mark D.; Goulette, David; Silvis, Thomas W.

    2000-08-09

    Proposed vehicle emissions regulations for the near future have prompted automotive manufactures and component suppliers to focus heavily on developing more efficient exhaust aftertreatment devices to lower emissions from spark and compression ignition engines. One of the primary pollutants from lean-burn engines, especially from diesels, are oxides of nitrogen (NOx). Current three-way catalytic converters will not have adequate performance to meet future emission reduction requirements. Therefore, there is a need for researchers and engineers to develop efficient exhaust aftertreatment devices that will reduce NOx emissions from lean-burn engines. These devices must have very high conversion of NOx gases, be unaffected by exhaust-gas impurity such as sulfur, and have minimal impact on vehicle operations and fuel economy. An effective technology for NOx control that is currently receiving a lot of attention is a non-thermal plasma system. This system is comprised of a two-stage corona generation device (plasma reactor) and reduction catalyst that reduces nitric oxide and nitrogen dioxide emissions to nitrogen.

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

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

    PubMed Central

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

    2016-01-01

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

  18. 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.

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

    PubMed

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

    2016-09-15

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

  20. A computational approach to modeling cellular-scale blood flow in complex geometry

    NASA Astrophysics Data System (ADS)

    Balogh, Peter; Bagchi, Prosenjit

    2017-04-01

    We present a computational methodology for modeling cellular-scale blood flow in arbitrary and highly complex geometry. Our approach is based on immersed-boundary methods, which allow modeling flows in arbitrary geometry while resolving the large deformation and dynamics of every blood cell with high fidelity. The present methodology seamlessly integrates different modeling components dealing with stationary rigid boundaries of complex shape, moving rigid bodies, and highly deformable interfaces governed by nonlinear elasticity. Thus it enables us to simulate 'whole' blood suspensions flowing through physiologically realistic microvascular networks that are characterized by multiple bifurcating and merging vessels, as well as geometrically complex lab-on-chip devices. The focus of the present work is on the development of a versatile numerical technique that is able to consider deformable cells and rigid bodies flowing in three-dimensional arbitrarily complex geometries over a diverse range of scenarios. After describing the methodology, a series of validation studies are presented against analytical theory, experimental data, and previous numerical results. Then, the capability of the methodology is demonstrated by simulating flows of deformable blood cells and heterogeneous cell suspensions in both physiologically realistic microvascular networks and geometrically intricate microfluidic devices. It is shown that the methodology can predict several complex microhemodynamic phenomena observed in vascular networks and microfluidic devices. The present methodology is robust and versatile, and has the potential to scale up to very large microvascular networks at organ levels.

  1. Surprising Coordination Geometry Differences in Ce(IV)- and Pu(IV)-Maltol Complexes

    SciTech Connect

    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.

  2. 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.

  3. Immersed boundary methods for numerical simulation of confined fluid and plasma turbulence in complex geometries: a review

    NASA Astrophysics Data System (ADS)

    Schneider, Kai

    2015-12-01

    > Immersed boundary methods for computing confined fluid and plasma flows in complex geometries are reviewed. The mathematical principle of the volume penalization technique is described and simple examples for imposing Dirichlet and Neumann boundary conditions in one dimension are given. Applications for fluid and plasma turbulence in two and three space dimensions illustrate the applicability and the efficiency of the method in computing flows in complex geometries, for example in toroidal geometries with asymmetric poloidal cross-sections.

  4. "Drawing with nanotubes": creating nanowires with complex geometries by pulsed electrodeposition on self-organized carbon nanotube patterns.

    PubMed

    Yarden, Tohar S; Joselevich, Ernesto

    2010-11-10

    We present a new approach for the creation of nanowires with well-defined complex geometries by electrodeposition onto self-organized single-walled carbon nanotubes. The concept is demonstrated by generation of continuous Au nanowires with various geometries, including parallel arrays, serpentines, and coils. The generality of this approach is further illustrated by synthesizing Bi(2)Te(3) nanowires. Our concept of "drawing with nanotubes" offers to combine different material properties with complex geometries on the route to new functional nanosystems.

  5. A multi-domain Chebyshev collocation method for predicting ultrasonic field parameters in complex material geometries.

    PubMed

    Nielsen, S A; Hesthaven, J S

    2002-05-01

    The use of ultrasound to measure elastic field parameters as well as to detect cracks in solid materials has received much attention, and new important applications have been developed recently, e.g., the use of laser generated ultrasound in non-destructive evaluation (NDE). To model such applications requires a realistic calculation of field parameters in complex geometries with discontinuous, layered materials. In this paper we present an approach for solving the elastic wave equation in complex geometries with discontinuous layered materials. The approach is based on a pseudospectral elastodynamic formulation, giving a direct solution of the time-domain elastodynamic equations. A typical calculation is performed by decomposing the global computational domain into a number of subdomains. Every subdomain is then mapped on a unit square using transfinite blending functions and spatial derivatives are calculated efficiently by a Chebyshev collocation scheme. This enables that the elastodynamic equations can be solved within spectral accuracy, and furthermore, complex interfaces can be approximated smoothly, hence avoiding staircasing. A global solution is constructed from the local solutions by means of characteristic variables. Finally, the global solution is advanced in time using a fourth order Runge-Kutta scheme. Examples of field prediction in discontinuous solids with complex geometries are given and related to ultrasonic NDE.

  6. On horizontal resolution for seismic acquisition geometries in complex 3D media

    NASA Astrophysics Data System (ADS)

    Wei, Wei; Fu, Li-Yun

    2014-09-01

    Spatial sampling has a crucial influence on the horizontal resolution of seismic imaging, but how to quantify the influence is still controversial especially in complex media. Most of the studies on horizontal resolution focus on the measurement of wavelet widths for seismic migration, but neglect to evaluate the effect of side-lobe perturbations on spatial resolution. The side-lobe effect, as a migration noise, is important for seismic imaging in complex media. In this article, with focal beam analysis, we define two parameters to represent the horizontal resolution of an acquisition geometry: the width of the main lobe (WML) along the inline and crossline directions and the ratio of the main-lobe amplitude to the total amplitude (RMT) in a focal beam. We provide examples of typical acquisition geometries to show how spatial sampling affects the horizontal resolution, measured in terms of WML and RMT values. WML defines the horizontal resolution to image the target, whereas RMT describes the clarity of the imaging. Migration noise reduces with increasing RMT, indirectly improving both the vertical and horizontal resolutions of seismic imaging. Case studies of seismic migration with 3D seismic data from an oil field of China, demonstrate how the acquisition geometries with different WML and RMT values influence the performance of seismic imaging. Prior WML and RMT analyses to predict the quality of acquired datasets can optimize acquisition geometries before the implementation of seismic acquisition.

  7. 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.

  8. Soot prediction by Large-Eddy Simulation of complex geometry combustion chambers

    NASA Astrophysics Data System (ADS)

    Lecocq, Guillaume; Hernández, Ignacio; Poitou, Damien; Riber, Eléonore; Cuenot, Bénédicte

    2013-01-01

    This article is dedicated to the modeling of soot production in Large-Eddy Simulations (LES) of complex geometries. Such computations impose a trade-off between accuracy and CPU cost which limits the choice of soot models to semi-empirical ones. As the presence of acetylene is a necessary condition for soot inception, the Leung et al. model that accounts for this feature is chosen and used in this work. However, acetylene concentration is not provided by the reduced chemistries used in LES of complex geometries and a methodology has been developed to predict this key species through a tabulation technique. With this methodology, the model of Leung et al. is first tested and validated against measured laminar premixed flames. Then, the soot prediction method is applied to the LES of the combustion chamber of a helicopter engine.

  9. REACTOR

    DOEpatents

    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)

  10. REACTOR

    DOEpatents

    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.

  11. Water complexes of important air pollutants: geometries, complexation energies, concentrations, infrared spectra, and intrinsic reactivity.

    PubMed

    Galano, Annia; Narciso-Lopez, Marcela; Francisco-Marquez, Misaela

    2010-05-13

    Water complexes involving methanol, ethanol, formaldehyde, formic acid, acetone, ammonia, acetylene, ethylene, chloroethene, trichloroethene, 1,1,1-trichloroethane, hydroxyl radical, and hydroperoxyl radical have been studied. Enthalpies, entropies, and Gibbs free energies of association have been estimated, as well as the concentrations of the complexes under lower-troposphere conditions. The influence of the relative air humidity on the complexation processes has been analyzed. The association processes yielding water complexes of methanol, ethanol, formic acid, ammonia, acetone, hydroxyl radical, and hydroperoxyl radical were found to be more exothermic than that of the water dimer. General trends for the reactivity of the studied water complexes, compared to those of the corresponding free species, are proposed based on global reactivity indexes. The previously reported increased reactivity of the (*)OOH self-reaction, when there is water present, has been explained. The IR spectra of the complexes have been analyzed and compared with those of the free species.

  12. Metal coordination geometry of ternary complex between cobalt-bovine carbonic anhydrase and multidentate ligands.

    PubMed

    Hirose, J; Kidani, Y

    1980-03-26

    Interaction of cobalt(II) bovine carbonic anhydrase with 3- and 4-pyridinecarboxylates, 2-pyridinecarboxylate, and 2,6-pyridinedicarboxylate has been investigated by the spectrophotometric method. The apparent formation constant of the ternary complex (ligand : cobalt ion : apoenzyme = 1 : 1 : 1) was determined from spectral data. The spectroscopic data of the ternary complex indicate that the 3- or 4-pyridinecarboxylate adduct has a five-coordination geometry through three donor atoms of the protein part of the enzyme, the carboxyl group of 3- or 4-pyridinecarboxylate, and a water molecule. 3- or 4-Pyridinecarboxylate behaves as a monodentate ligand. The spectrum of the ternary complex of 2-pyridinecarboxylate was very different from that of 3- or 4-pyridinecarboxylate. The spectra data indicate that 2-pyridinecarboxylate adduct has a five-coordination geometry and that it behaves as a bidentate ligand. The ternary complex of 2,6-pyridinedicarboxylate was so unstable that the spectrum of the ternary complex was determined by the indirect method. The spectrum of 2,6-pyridinedicarboxylate adduct shows lower molar absorption than that of 2-pyridinecarboxylate adduct. This result indicates that 2,6-pyridine dicarboxylate behaves possibly as a tridentate ligand.

  13. 3D inkjet printing of tablets exploiting bespoke complex geometries for controlled and tuneable drug release.

    PubMed

    Kyobula, Mary; Adedeji, Aremu; Alexander, Morgan R; Saleh, Ehab; Wildman, Ricky; Ashcroft, Ian; Gellert, Paul R; Roberts, Clive J

    2017-09-10

    A hot melt 3D inkjet printing method with the potential to manufacture formulations in complex and adaptable geometries for the controlled loading and release of medicines is presented. This first use of a precisely controlled solvent free inkjet printing to produce drug loaded solid dosage forms is demonstrated using a naturally derived FDA approved material (beeswax) as the drug carrier and fenofibrate as the drug. Tablets with bespoke geometries (honeycomb architecture) were fabricated. The honeycomb architecture was modified by control of the honeycomb cell size, and hence surface area to enable control of drug release profiles without the need to alter the formulation. Analysis of the formed tablets showed the drug to be evenly distributed within the beeswax at the bulk scale with evidence of some localization at the micron scale. An analytical model utilizing a Fickian description of diffusion was developed to allow the prediction of drug release. A comparison of experimental and predicted drug release data revealed that in addition to surface area, other factors such as the cell diameter in the case of the honeycomb geometry and material wettability must be considered in practical dosage form design. This information when combined with the range of achievable geometries could allow the bespoke production of optimized personalised medicines for a variety of delivery vehicles in addition to tablets, such as medical devices for example. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

  14. Solar optical codes evaluation for modeling and analyzing complex solar receiver geometries

    NASA Astrophysics Data System (ADS)

    Yellowhair, Julius; Ortega, Jesus D.; Christian, Joshua M.; Ho, Clifford K.

    2014-09-01

    Solar optical modeling tools are valuable for modeling and predicting the performance of solar technology systems. Four optical modeling tools were evaluated using the National Solar Thermal Test Facility heliostat field combined with flat plate receiver geometry as a benchmark. The four optical modeling tools evaluated were DELSOL, HELIOS, SolTrace, and Tonatiuh. All are available for free from their respective developers. DELSOL and HELIOS both use a convolution of the sunshape and optical errors for rapid calculation of the incident irradiance profiles on the receiver surfaces. SolTrace and Tonatiuh use ray-tracing methods to intersect the reflected solar rays with the receiver surfaces and construct irradiance profiles. We found the ray-tracing tools, although slower in computation speed, to be more flexible for modeling complex receiver geometries, whereas DELSOL and HELIOS were limited to standard receiver geometries such as flat plate, cylinder, and cavity receivers. We also list the strengths and deficiencies of the tools to show tool preference depending on the modeling and design needs. We provide an example of using SolTrace for modeling nonconventional receiver geometries. The goal is to transfer the irradiance profiles on the receiver surfaces calculated in an optical code to a computational fluid dynamics code such as ANSYS Fluent. This approach eliminates the need for using discrete ordinance or discrete radiation transfer models, which are computationally intensive, within the CFD code. The irradiance profiles on the receiver surfaces then allows for thermal and fluid analysis on the receiver.

  15. Coherent neutrino scattering with low temperature bolometers at Chooz reactor complex

    NASA Astrophysics Data System (ADS)

    Billard, J.; Carr, R.; Dawson, J.; Figueroa-Feliciano, E.; Formaggio, J. A.; Gascon, J.; Heine, S. T.; De Jesus, M.; Johnston, J.; Lasserre, T.; Leder, A.; Palladino, K. J.; Sibille, V.; Vivier, M.; Winslow, L.

    2017-10-01

    We present the potential sensitivity of a future recoil detector for a first detection of the process of coherent elastic neutrino nucleus scattering (CEνNS). We use the Chooz reactor complex in France as our luminous source of reactor neutrinos. Leveraging the ability to cleanly separate the rate correlated with the reactor thermal power against (uncorrelated) backgrounds, we show that a 10 kg cryogenic bolometric array with 100 eV threshold should be able to extract a CEνNS signal within one year of running.

  16. NMR parameters and geometries of OHN and ODN hydrogen bonds of pyridine-acid complexes.

    PubMed

    Limbach, Hans-Heinrich; Pietrzak, Mariusz; Sharif, Shasad; Tolstoy, Peter M; Shenderovich, Ilya G; Smirnov, Sergei N; Golubev, Nikolai S; Denisov, Gleb S

    2004-10-11

    In this paper, equations are proposed which relate various NMR parameters of OHN hydrogen-bonded pyridine-acid complexes to their bond valences which are in turn correlated with their hydrogen-bond geometries. As the valence bond model is strictly valid only for weak hydrogen bonds appropriate empirical correction factors are proposed which take into account anharmonic zero-point energy vibrations. The correction factors are different for OHN and ODN hydrogen bonds and depend on whether a double or a single well potential is realized in the strong hydrogen-bond regime. One correction factor was determined from the known experimental structure of a very strong OHN hydrogen bond between pentachlorophenol and 4-methylpyridine, determined by the neutron diffraction method. The remaining correction factors which allow one also to describe H/D isotope effects on the NMR parameters and geometries of OHN hydrogen bond were determined by analysing the NMR parameters of the series of protonated and deuterated pyridine- and collidine-acid complexes. The method may be used in the future to establish hydrogen-bond geometries in biologically relevant functional OHN hydrogen bonds.

  17. 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.

  18. Polarized radiative transfer in two-dimensional scattering medium with complex geometries by natural element method

    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.

  19. A novel method for modeling of complex wall geometries in smoothed particle hydrodynamics

    NASA Astrophysics Data System (ADS)

    Eitzlmayr, Andreas; Koscher, Gerold; Khinast, Johannes

    2014-10-01

    Smoothed particle hydrodynamics (SPH) has become increasingly important during recent decades. Its meshless nature, inherent representation of convective transport and ability to simulate free surface flows make SPH particularly promising with regard to simulations of industrial mixing devices for high-viscous fluids, which often have complex rotating geometries and partially filled regions (e.g., twin-screw extruders). However, incorporating the required geometries remains a challenge in SPH since the most obvious and most common ways to model solid walls are based on particles (i.e., boundary particles and ghost particles), which leads to complications with arbitrarily-curved wall surfaces. To overcome this problem, we developed a systematic method for determining an adequate interaction between SPH particles and a continuous wall surface based on the underlying SPH equations. We tested our new approach by using the open-source particle simulator "LIGGGHTS" and comparing the velocity profiles to analytical solutions and SPH simulations with boundary particles. Finally, we followed the evolution of a tracer in a twin-cam mixer during the rotation, which was experimentally and numerically studied by several other authors, and ascertained good agreement with our results. This supports the validity of our newly-developed wall interaction method, which constitutes a step forward in SPH simulations of complex geometries.

  20. URDME: a modular framework for stochastic simulation of reaction-transport processes in complex geometries

    PubMed Central

    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

  1. URDME: a modular framework for stochastic simulation of reaction-transport processes in complex geometries.

    PubMed

    Drawert, Brian; Engblom, Stefan; Hellander, Andreas

    2012-06-22

    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. 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 setting already at

  2. REACTOR

    DOEpatents

    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.

  3. A Numerical Algorithm for Complex Biological Flow in Irregular Microdevice Geometries

    SciTech Connect

    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.

  4. Spectral element simulations of laminar and turbulent flows in complex geometries

    NASA Technical Reports Server (NTRS)

    Karniadakis, George EM

    1989-01-01

    Spectral element methods are high-order weighted residual techniques based on spectral expansions of variables and geometry for the Navier-Stokes (NS) and transport equations. Here, practical aspects of these methods and their efficient implementation are examined, and several examples of flows in truly complex geometries are presented. The spectral element discretization for NS equations is introduced, and the convergence of the method is addressed. An efficient data management scheme is discussed in the context of parallel processing computations. The method is validated by comparing the spectral element solutions with the exact eigensolutions for the Orr-Sommerfeld equations in two and three dimensions. Computer-aided flow visualizations are presented for an impulsive flow past a sharp edge wedge. Three-dimensional states of channel flow disrupted by an array of cylindrical eddy promoters are studied, and the results of a direct simulation of the turbulent flow in a plane channel are presented.

  5. REACTORS

    DOEpatents

    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)

  6. Geophysical Interpretation of Mantle Magmatism in the Seiland Province: the Geometry of the Reinfjord Ultramafic Complex

    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.

  7. The 3D geometry of regional-scale dolerite saucer complexes and their feeders in the Secunda Complex, Karoo Basin

    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

  8. Calorimetric and laser induced fluorescence investigation of the complexation geometry of selected europium-gem-diphosphonate complexes in acidic solutions

    SciTech Connect

    Nash, K.L.; Rao, L.F.; Choppin, G.R.

    1995-05-10

    Details of the coordination chemistry of europium complexes with methanediphosphonic acid (MDPA), vinylidene-1,1-diphosphonic acid (VDPA), and 1-hydroxyethane-1,1-diphosphonic acid (HEDPA) in acidic aqueous solutions have been investigated by titration calorimetry and laser-induced fluorescence. For the 1:1 complexes, thermodynamic parameters and complex hydration are consistent with those previously reported for europium complexes with the carboxylate structural analog malonate. In the 1:2 complexes, markedly different thermodynamic parameters and cation dehydration are observed. The second diphosphonate ligand adds to the 1:1 complex displacing four additional water molecules from the primary coordination sphere (as compared with two for the addition of a second malonate). This reaction is also characterized by a nearly zero entropy change. The results are rationalized using molecular mechanics to suggest an unusual geometry in which the diphosphonate ligands and bound water molecules are appreciably segregated in the europium coordination sphere. Intramolecular hydrogen bonding and second hydration sphere ordering are suggested to explain the low complexation entropies.

  9. Groundwater Monitoring Plan for the Reactor Technology Complex Operable Unit 2-13

    SciTech Connect

    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.

  10. Algebrodynamics over complex space and phase extension of the Minkowski geometry

    SciTech Connect

    Kassandrov, V. V.

    2009-05-15

    First principles should predetermine physical geometry and dynamics both together. In the 'algebrodynamics' they follow solely from the properties of biquaternion algebra B and the analysis over B. We briefly present the algebrodynamics over Minkowski background based on a nonlinear generalization to B of the Cauchi-Riemann analyticity conditions. Further, we consider the effective real geometry uniquely resulting from the structure of B multiplication and found it to be of the Minkowski type, with an additional phase invariant. Then we pass to study the primordial dynamics that takes place in the complex B space and brings into consideration a number of remarkable structures: an ensemble of identical correlated matter pre-elements ('duplicons'), caustic-like signals (interaction carriers), a concept of random complex time resulting in irreversibility of physical time at macrolevel, etc. In partucular, the concept of 'dimerous electron' naturally arises in the framework of complex algebrodynamics and, together with the above-mentioned phase invariant, allows for a novel approach to explanation of quantum interference phenomena alternative to recently accepted wave-particle dualism paradigm.

  11. An immersed-boundary method for modeling flow of deformable blood cells in complex geometry

    NASA Astrophysics Data System (ADS)

    Balogh, Peter; Bagchi, Prosenjit

    2016-11-01

    We present a computational methodology for simulating blood flow at the cellular scale in highly complex geometries, such as microvascular networks. Immersed boundary methods provide the foundation for our approach, as they allow modeling flows in arbitrary geometries, in addition to resolving the large deformation and dynamics of individual blood cell with high fidelity. Different simulation components are seamlessly integrated into the present methodology that can simultaneously model stationary rigid boundaries of arbitrary and complex shape, moving rigid bodies, and highly deformable interfaces of blood cells that are governed by non-linear elasticity. This permits physiologically realistic simulations of blood cells flowing in complex microvascular networks characterized by multiple bifurcating and merging vessels. The methodology is validated against analytical theory, experimental data, and previous numerical results. We then demonstrate the capabilities of the methodology by simulating deformable blood cells and heterogeneous cell suspensions flowing in both physiologically realistic microvascular networks and geometrically intricate microfluidic devices. The methodology offers the potential of scaling up to large microvascular networks at organ levels. Funded by NSF CBET 1604308.

  12. 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.

  13. Decommissioning of Experimental Breeder Reactor - II Complex, Post Sodium Draining

    SciTech Connect

    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.

  14. 3D Bioprinting of complex channels-Effects of material, orientation, geometry, and cell embedding.

    PubMed

    Wüst, Silke; Müller, Ralph; Hofmann, Sandra

    2015-08-01

    Creating filled or hollow channels within 3D tissues has become increasingly important in tissue engineering. Channels can serve as vasculature enhancing medium perfusion or as conduits for nerve regeneration. The 3D biofabrication seems to be a promising method to generate these structures within 3D constructs layer-by-layer. In this study, geometry and interface of bioprinted channels were investigated with micro-computed tomography and fluorescent imaging. In filament printing, size and shape of printed channels are influenced by their orientation, which was analyzed by printing horizontally and vertically aligned channels, and by the ink, which was evaluated by comparing channels printed with an alginate-gelatin hydrogel or with an emulsion. The influence of geometry and cell-embedding in the hydrogel on feature size and shape was investigated by printing more complex channels. The generation of hollow channels, induced through leaching of a support phase, was monitored over time. Horizontally aligned channels provided 16× smaller cross-sectional areas than channels in vertical orientation. The smallest feature size of hydrogel filaments was twice as large compared to emulsion filaments. Feature size and shape depended on the geometry but did not alter when living cells were embedded. With that knowledge, channels can be consciously tailored to the particular needs.

  15. Analytical, computational and experimental studies of capillary flow in complex geometries

    NASA Astrophysics Data System (ADS)

    Peng, Yongqing

    The dynamic processes of capillary flow in complex geometries have been studied analytically, computationally and experimentally in this research. A general approach for modeling the capillary flow in arbitrary irregular geometries with straight axis of symmetry is proposed. Using this approach, the governing equation to describe the dynamic capillary rising motion in capillaries with nonuniform elliptical cross-section is first derived under the assumptions of parabolic distribution of the axial velocity and constant contact angle. The calculation results for the capillary flow in different tubes with irregular wall show that, in comparison with existing models that have been tested, the present model can improve the underestimation of the nonuniformity effects. Using the perturbation method, an asymptotic solution of the flow field in nonuniform circular tubes is obtained and is shown to be superior to the traditional Hagen-Poisuille solutions in comparison to the numerical FLUENT results. A new DCA (dynamic contact angle) model, combining the current velocity-dependent model based on molecular-kinetic theory and empirical time-dependent model based on experiments, is proposed to describe the dynamic transition process of the gas-liquid interface. The applicable scope of the new DCA model is extended to the entire process from the initial state to the equilibrium state. The capillary flow model is further developed by using the new velocity distribution and the DCA model. The proposed theoretical models are validated by a series of experiments of capillary flow in complex geometries. The industrial application of the research was explored by adopting the proposed model to describe the water flow through a multi-layer porous medium that is used in Procter & Gamble's dewatering device for the paper making industry. Comparing with the experimental data, the proposed model has good predictions on the dewatering performance of the device, and hence, can potentially be

  16. Ultrasonic non-destructive testing of pieces of complex geometry with a flexible phased array transducer

    PubMed

    Chatillon; Cattiaux; Serre; Roy

    2000-03-01

    Ultrasonic non-destructive testing of components of complex geometry in the nuclear industry faces several difficulties: sensitivity variations due to unmatched contact, inaccurate localization of defects due to variations of transducer orientation, and uncovered area of the component. To improve the performances of such testing and defect characterization, we propose a new concept of ultrasonic contact phased array transducer. The phased array transducer has a flexible radiating surface able to fit the actual surface of the piece to optimize the contact and thus the sensitivity of the test. To control the transmitted field, and therefore to improve the defect characterization, a delay law optimizing algorithm is developed. To assess the capability of such a transducer, the Champ-Sons model, developed at the French Atomic Energy Commission for predicting field radiated by arbitrary transducers into pieces, has to be extended to sources directly in contact with pieces of complex geometry. The good behavior of this new type of probe predicted by computations is experimentally validated with a jointed transducer positioned on pieces of various profiles.

  17. Percolation in nanocomposites with complex geometries: Experimental and Monte Carlo simulation studies

    NASA Astrophysics Data System (ADS)

    Stevens, D. R.; Downen, L. N.; Clarke, L. I.

    2008-12-01

    The development of nanocomposites (a matrix, often polymeric, enhanced by a particle with a nanometer-sized dimension) has expanded dramatically in recent years with a particular focus on materials with complex microstructure and nanostructure. Such composites rely on formation of a connected network of particles throughout the sample volume in order to enhance the polymer’s mechanical and electrical properties. From a fundamental perspective, this network formation will be governed by a percolation process within the constrained geometry of the particular microstructure. In this paper, the percolation process within a particular complex nanostructure, namely, a mat of electrospun nanofibers with fiber size of ≈100nm and high porosity, is studied via continuum Monte Carlo simulations, where the sample geometry (fiber and particle sizes, orientation, and sample porosity) is matched to the mats utilized in our previous experimental work. A good agreement between experimental and computational results is observed. Simulations of spherical dopant in uniform samples, with zero, one, or two sample dimensions similar in size to the particle, were completed to explore the effects of confinement, in particular within a single fiber. These results were compared and contrasted with those from porous fibrous mats to determine the influence of porosity on the critical volume fraction. The results indicate that percolation in fibrous mats occurs via pathways that include sections of many fibers rather than being contained within single fibers which span the sample. The detailed dependence of critical volume fraction on porosity and the sensitivity to fiber number and width is discussed.

  18. Large Eddy Simulation of Reacting Multiphase Flows in Complex Combustor Geometries

    NASA Astrophysics Data System (ADS)

    Apte, S.; Mahesh, K.; Iaccarino, G.; Constantinescu, G.; Ham, F.; Moin, P.

    2003-11-01

    We have developed a massively parallel computational tool (CDP) for large-eddy simulation (LES) of reacting multiphase flows in complex combustor geometries. A co-located, finite-volume scheme on unstructured grids is used to solve the low-Mach number equations for gaseous phase. The liquid phase is modeled by tracking a large number of computational particles in a Lagrangian framework with models for inter-phase mass, momentum, and energy transport. Complex physical phenomena of liquid atomization, droplet deformation, drag, and evaporation are captured using advanced subgrid models. A flamelet/progress variable appraoch by Pierce & Moin (2001) is used to compute non-premixed turbulent combustion. A series of validation studies in coaxial and realistic gas-turbine combustor geometries are performed to test the predictive capability of the solver. Specifically, simulations of non-premixed combustion, particle-laden swirling flows, droplet vaporization in coaxial-jet combustors and spray breakup in realistic injectors are performed and good agreement with avialable experimental data is obtained. This tool is now being used to perform simulations of turbulent spray flames in a realistic Pratt & Whitney gas-turbine combustion chamber using Department of Energy's computational resources under the Accelerated Strategic Computing Initiative (ASCI) project.

  19. An adaptive multifluid interface-capturing method for compressible flow in complex geometries

    SciTech Connect

    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.

  20. 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 are shown 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.

  1. 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.

  2. 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.

  3. Two-dimensional DORT discrete ordinates X-Y geometry neutron flux calculations for the Halden Heavy Boiling Water Reactor core configurations

    SciTech Connect

    Slater, C.O.

    1990-07-01

    Results are reported for two-dimensional discrete ordinates, X-Y geometry calculations performed for seven Halden Heavy Boiling Water Reactor core configurations. The calculations were performed in support of an effort to reassess the neutron fluence received by the reactor vessel. Nickel foil measurement data indicated considerable underprediction of fluences by the previously used multigroup removal- diffusion method. Therefore, calculations by a more accurate method were deemed appropriate. For each core configuration, data are presented for (1) integral fluxes in the core and near the vessel wall, (2) neutron spectra at selected locations, (3) isoflux contours superimposed on the geometry models, (4) plots of the geometry models, and (5) input for the calculations. The initial calculations were performed with several mesh sizes. Comparisons of the results from these calculations indicated that the uncertainty in the calculated fluxes should be less than 10%. However, three-dimensional effects (such as axial asymmetry in the fuel loading) could contribute to much greater uncertainty in the calculated neutron fluxes. 7 refs., 22 figs., 11 tabs.

  4. 2011 Radiological Monitoring Results Associated with the Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    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.

  5. 2015 Groundwater Radiological Monitoring Results Associated with the Advanced Test Reactor Complex Cold Waste Ponds

    SciTech Connect

    Lewis, Michael George

    2016-02-01

    This report summarizes radiological monitoring results from groundwater wells associated with the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Ponds Reuse Permit (I-161-02). All radiological monitoring is performed to fulfill Department of Energy requirements under the Atomic Energy Act.

  6. 2014 Radiological Monitoring Results Associated with the Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    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.

  7. 2012 Radiological Monitoring Results Associated with the Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    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.

  8. 2013 Radiological Monitoring Results Associated with the Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    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.

  9. 2010 Radiological Monitoring Results Associated with the Advance Test Reactor Complex Cold Waste Pond

    SciTech Connect

    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.

  10. Fluorescence anisotropy of DNA/DAPI complex: torsional dynamics and geometry of the complex.

    PubMed Central

    Barcellona, M L; Gratton, E

    1996-01-01

    Fluorescence depolarization of synthetic polydeoxynucleotide/4'-6-diamidino-2-phenylindole dihydrochloride complexes has been investigated as a function of dye/polymer coverage. At low coverage, fluorescence depolarization is due to local torsional motions of the DNA segment where the dye resides. At relatively high coverage, fluorescence depolarization is dominated by energy transfer to other dye molecules along the DNA. The extent of the observed depolarization due to torsional motion depends on the angle the dye molecule forms with the DNA helical axis. A large torsional motion and a small angle produce the same depolarization as a small torsional motion and a large projection angle. Furthermore, the extent of transfer critically depends on the relative orientation of dye molecules along the DNA. The effect of multiple transfer is examined using a Monte Carlo approach. The measurement of depolarization with transfer, at high coverage, allows determination of the dye orientation about the DNA helical axis. The value of the torsional spring constant is then determined, at very low coverage, for few selected polydeoxynucleotides. Images FIGURE 3 PMID:9172758

  11. After Action Report: Advanced Test Reactor Complex 2015 Evaluated Drill October 6, 2015

    SciTech Connect

    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.”

  12. A Qualitative Investigation of Deposition Velocities of a Non-Newtonian Slurry in Complex Pipeline Geometries

    SciTech Connect

    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.

  13. Coordination geometry around copper in a Schiff-base trinuclear copper complex using EXAFS spectroscopy

    NASA Astrophysics Data System (ADS)

    Gaur, Abhijeet; Shrivastava, B. D.; Gaur, D. C.; Prasad, J.; Srivastava, K.; Jha, S. N.; Bhattacharyya, D.; Poswal, A.

    2012-05-01

    In the present investigation, we have studied extended X-ray absorption fine structure (EXAFS) spectra of a trinuclear Schiff-base copper complex tetraaqua-di-μ3-(N-salicylidene-DL-glutamato)-tricopper(II)heptahydrate, [Cu3(C12H10NO5)2 (H2O)4]. 7H2O, in which three metal sites are present. One metal site is square-pyramidal (4+1) and other two similar metal sites are tetragonally distorted octahedral (4+2). EXAFS has been recorded at the K-edge of copper in the complex at the dispersive EXAFS beamline at 2 GeV Indus-2 synchrotron source at RRCAT, Indore, India. The analysis of EXAFS spectra of multinuclear metal complexes pose some problems due to the presence of many absorbing atoms, even when the absorbing atoms may be of the same element. Hence, using the available crystal structure of the complex, theoretical models have been generated for the different copper sites separately, which are then fitted to the experimental EXAFS data. The two coordination geometries around the copper sites have been determined. The contributions of the different copper sites to the experimental spectrum have been estimated. The structural parameters, which include bond-lengths, coordination numbers and thermal disorders, for the two types of copper sites have been reported. Further, copper has been found to be in +2 oxidation state at these metal sites.

  14. Vermicomposting of the leaf litter of acacia (Acacia auriculiformis): possible roles of reactor geometry, polyphenols, and lignin.

    PubMed

    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.

  15. Complex resistivity spectra in relation to multiscale pore geometry in carbonates and mixed-siliciclastic rocks

    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.

  16. Enrichment Activities for Geometry.

    ERIC Educational Resources Information Center

    Usiskin, Zalman

    1983-01-01

    Enrichment activities that teach about geometry as they instruct in geometry are given for some significant topics. The facets of geometry included are tessellations, round robin tournaments, geometric theorems on triangles, and connections between geometry and complex numbers. (MNS)

  17. 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.

  18. Critical Parameters of Complex Geometries of Intersecting Cylinders Containing Uranyl Nitrate Solution

    SciTech Connect

    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.

  19. Critical Parameters of Complex Geometry Intersecting Cylinders Containing Uranyl Nitrate Solution

    SciTech Connect

    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.

  20. 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.

  1. Reactor

    DOEpatents

    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.

  2. Electronic sensor and actuator webs for large-area complex geometry cardiac mapping and therapy

    PubMed Central

    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

  3. Dynamic three-dimensional simulations of densely-packed fluid loaded cloth in a complex geometry

    NASA Astrophysics Data System (ADS)

    Akcabay, Deniz T.; Schultz, William W.; Dowling, David R.

    2006-11-01

    This talk presents three-dimensional simulations of the fluid-structure interaction that occurs inside the washtub of a modern clothes washing machine. The results are based on the numerical solution of the incompressible Navier-Stokes equations on a Cartesian grid using Peskin's Immersed Boundary Method for the cloth-fluid coupling, and a weighted domain-mapping method to represent the complicated moving boundaries of the agitator and washtub. Cloth pieces are modeled as impermeable flexible isotropic elastic plates. Results from simple benchmarking studies with theoretical and experimental results for the individual cloth and complex geometry models are presented. A variety of simulation studies involving complicated mixing patterns that result from mechanical excitation from a realistic agitator are shown and analyzed. The effects of cloth size, bending stiffness, and load density on the resulting motion of individual pieces of cloth and on the bulk flow within the machine are analyzed. [Sponsored by Whirlpool Corporation

  4. Doppler mapping of an alternating-sign flow with complex geometry using optical coherence tomography

    NASA Astrophysics Data System (ADS)

    Proskurin, S. G.; Potlov, A. Yu; Frolov, S. V.

    2014-01-01

    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.

  5. Doppler mapping of an alternating-sign flow with complex geometry using optical coherence tomography

    SciTech Connect

    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)

  6. Computations of VSWR and mode conversion for complex gyrotron window geometries

    SciTech Connect

    Salop, A.; Caplan, M.

    1984-01-01

    A computational method is described for determining VSWR and mode conversion for complex gyrotron window geometries. Assuming symmetric TE/sub on/ modes propagating in a circular cross-section guide, containing the window, one can write the total solution to the wave equation as the sum of the incident wave plus a wave scattered from the dielectric window region. The equations can be reformulated in terms of the scattered wave, resulting in a Helmholtz wave equation with an inhomogeneous driving term corresponding to the polarization current of the dielectric. Solutions are obtained using a suitable modification of the wave equation solver OPNCAV, and reflection coefficients, VSWR's and mode conversion information are then derived from an analysis of the reflected and transmitted powers. VSWR computations for typical single- and double-disk windows agree with conventional impedance calculations to within about 1%. Results for more complicated curved-boundary windows which cannot be treated by the standard methods are discussed.

  7. 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.

  8. 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.

  9. Design of experiments and springback prediction for AHSS automotive components with complex geometry

    SciTech Connect

    Asgari, A.; Pereira, M.; Rolfe, B.; Dingle, M.; Hodgson, P.

    2005-08-05

    With the drive towards implementing Advanced High Strength Steels (AHSS) in the automotive industry; stamping engineers need to quickly answer questions about forming these strong materials into elaborate shapes. Commercially available codes have been successfully used to accurately predict formability, thickness and strains in complex parts. However, springback and twisting are still challenging subjects in numerical simulations of AHSS components. Design of Experiments (DOE) has been used in this paper to study the sensitivity of the implicit and explicit numerical results with respect to certain arrays of user input parameters in the forming of an AHSS component. Numerical results were compared to experimental measurements of the parts stamped in an industrial production line. The forming predictions of the implicit and explicit codes were in good agreement with the experimental measurements for the conventional steel grade, while lower accuracies were observed for the springback predictions. The forming predictions of the complex component with an AHSS material were also in good correlation with the respective experimental measurements. However, much lower accuracies were observed in its springback predictions. The number of integration points through the thickness and tool offset were found to be of significant importance, while coefficient of friction and Young's modulus (modeling input parameters) have no significant effect on the accuracy of the predictions for the complex geometry.

  10. 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

  11. Low order modelling for feedback control of fluid flows around complex geometries

    NASA Astrophysics Data System (ADS)

    Dellar, Oliver; Jones, Bryn; Department of Automatic Control; Systems Engineering Collaboration

    2015-11-01

    The majority of goods transportation vehicles' power is consumed in overcoming aerodynamic drag. Reduction in pressure drag via feedback control could have significant economic and environmental effects on CO2 emissions, and reduce fatigue on the body by suppressing vortex shedding. The difficulty in designing such controllers lies in obtaining models suited to modern control design methods, which are necessarily of much lesser complexity than typical Computational Fluid Dynamics (CFD) models, or models derived from immediate spatial discretisation of the Navier-Stokes equations. This work develops an approach for modelling fluid flows using frequency response data generated for individual computational node sub-systems that result from a CFD type spatial discretisation of the governing equations. Input-to-sensor frequency response data for the overall system are then computed by forming interconnections between adjacent nodes via a Redheffer Star Product operation, from which one typically observes low-order dynamics. With this data, a low-order model can be identified and used for controller design. This method avoids manipulating large matrices and is therefore computationally efficient and numerically well-conditioned. It can be readily applied to complex geometry flows.

  12. 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.

  13. 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

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

    NASA Astrophysics Data System (ADS)

    Kulkarni, P. S.

    2017-04-01

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

  15. The Assessment and Validation of Mini-Compact Tension Test Specimen Geometry and Progress in Establishing Technique for Fracture Toughness Master Curves for Reactor Pressure Vessel Steels

    SciTech Connect

    Sokolov, Mikhail A.; Nanstad, Randy K.

    2016-09-01

    Small specimens are playing the key role in evaluating properties of irradiated materials. The use of small specimens provides several advantages. Typically, only a small volume of material can be irradiated in a reactor at desirable conditions in terms of temperature, neutron flux, and neutron dose. A small volume of irradiated material may also allow for easier handling of specimens. Smaller specimens reduce the amount of radioactive material, minimizing personnel exposures and waste disposal. However, use of small specimens imposes a variety of challenges as well. These challenges are associated with proper accounting for size effects and transferability of small specimen data to the real structures of interest. Any fracture toughness specimen that can be made out of the broken halves of standard Charpy specimens may have exceptional utility for evaluation of reactor pressure vessels (RPVs) since it would allow one to determine and monitor directly actual fracture toughness instead of requiring indirect predictions using correlations established with impact data. The Charpy V-notch specimen is the most commonly used specimen geometry in surveillance programs. Assessment and validation of mini-CT specimen geometry has been performed on previously well characterized HSST Plate 13B, an A533B class 1 steel. It was shown that the fracture toughness transition temperature measured by these Mini-CT specimens is within the range of To values that were derived from various large fracture toughness specimens. Moreover, the scatter of the fracture toughness values measured by Mini-CT specimens perfectly follows the Weibull distribution function providing additional proof for validation of this geometry for the Master Curve evaluation of rector pressure vessel steels. Moreover, the International collaborative program has been developed to extend the assessment and validation efforts to irradiated weld metal. The program is underway and involves ORNL, CRIEPI, and EPRI.

  16. Adaptive, High-Order, and Scalable Software Elements for Dynamic Rupture Simulations in Complex Geometries

    NASA Astrophysics Data System (ADS)

    Kozdon, J. E.; Wilcox, L.; Aranda, A. R.

    2014-12-01

    The goal of this work is to develop a new set of simulation tools for earthquake rupture dynamics based on state-of-the-art high-order, adaptive numerical methods capable of handling complex geometries. High-order methods are ideal for earthquake rupture simulations as the problems are wave-dominated and the waves excited in simulations propagate over distance much larger than their fundamental wavelength. When high-order methods are used for such problems significantly fewer degrees of freedom are required as compared with low-order methods. The base numerical method in our new software elements is a discontinuous Galerkin method based on curved, Kronecker product hexahedral elements. We currently use MPI for off-node parallelism and are in the process of exploring strategies for on-node parallelism. Spatial mesh adaptivity is handled using the p4est library and temporal adaptivity is achieved through an Adams-Bashforth based local time stepping method; we are presently in the process of including dynamic spatial adaptivity which we believe will be valuable for capturing the small-scale features around the propagating rupture front. One of the key features of our software elements is that the method is provably stable, even after the inclusion of the nonlinear frictions laws which govern rupture dynamics. In this presentation we will both outline the structure of the software elements as well as validate the rupture dynamics with SCEC benchmark test problems. We are also presently developing several realistic simulation geometries which may also be reported on. Finally, the software elements that we have designed are fully public domain and have been designed with tightly coupled, wave dominated multiphysics applications in mind. This latter design decisions means the software elements are applicable to many other geophysical and non-geophysical applications.

  17. Cesium complexes of naphthalimide substituted carboxylate ligands: Unusual geometries and extensive cation-π interactions

    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.

  18. A pulsed supersonic entrainment reactor for the rational preparation of cold ionic complexes

    NASA Astrophysics Data System (ADS)

    Robertson, W. H.; Kelley, J. A.; Johnson, M. A.

    2000-12-01

    We describe an ion source for the efficient preparation of cold ion-molecule complexes, X-ṡM. The method relies on condensation of solvent molecules, M, onto argon-solvated ions, X-ṡArm, where the X-ṡArm species are formed in a primary expansion and the molecular partner, M, is interfaced to this flow in the hydrodynamic region by supersonic entrainment. This hybrid "supersonic afterglow" reactor provides a clean synthetic approach for both bare and argon-solvated complexes, where the latter are particularly useful since their structures can be characterized by "nanomatrix" infrared predissociation spectroscopy.

  19. 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.

  20. A versatile embedded boundary adaptive mesh method for compressible flow in complex geometry

    NASA Astrophysics Data System (ADS)

    Al-Marouf, M.; Samtaney, R.

    2017-05-01

    We present an embedded ghost fluid method for numerical solutions of the compressible Navier Stokes (CNS) equations in arbitrary complex domains. A PDE multidimensional extrapolation approach is used to reconstruct the solution in the ghost fluid regions and imposing boundary conditions on the fluid-solid interface, coupled with a multi-dimensional algebraic interpolation for freshly cleared cells. The CNS equations are numerically solved by the second order multidimensional upwind method. Block-structured adaptive mesh refinement, implemented with the Chombo framework, is utilized to reduce the computational cost while keeping high resolution mesh around the embedded boundary and regions of high gradient solutions. The versatility of the method is demonstrated via several numerical examples, in both static and moving geometry, ranging from low Mach number nearly incompressible flows to supersonic flows. Our simulation results are extensively verified against other numerical results and validated against available experimental results where applicable. The significance and advantages of our implementation, which revolve around balancing between the solution accuracy and implementation difficulties, are briefly discussed as well.

  1. 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.

  2. An immersed boundary computational model for acoustic scattering problems with complex geometries.

    PubMed

    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.

  3. Validation and Analysis of Forward Osmosis CFD Model in Complex 3D Geometries.

    PubMed

    Gruber, Mathias F; Johnson, Carl J; Tang, Chuyang; Jensen, Mogens H; Yde, Lars; Hélix-Nielsen, Claus

    2012-11-09

    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.

  4. Validation and Analysis of Forward Osmosis CFD Model in Complex 3D Geometries

    PubMed Central

    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

  5. A Tensor-Train accelerated solver for integral equations in complex geometries

    NASA Astrophysics Data System (ADS)

    Corona, Eduardo; Rahimian, Abtin; Zorin, Denis

    2017-04-01

    We present a framework using the Quantized Tensor Train (QTT) decomposition to accurately and efficiently solve volume and boundary integral equations in three dimensions. We describe how the QTT decomposition can be used as a hierarchical compression and inversion scheme for matrices arising from the discretization of integral equations. For a broad range of problems, computational and storage costs of the inversion scheme are extremely modest O (log ⁡ N) and once the inverse is computed, it can be applied in O (Nlog ⁡ N) . We analyze the QTT ranks for hierarchically low rank matrices and discuss its relationship to commonly used hierarchical compression techniques such as FMM and HSS. We prove that the QTT ranks are bounded for translation-invariant systems and argue that this behavior extends to non-translation invariant volume and boundary integrals. For volume integrals, the QTT decomposition provides an efficient direct solver requiring significantly less memory compared to other fast direct solvers. We present results demonstrating the remarkable performance of the QTT-based solver when applied to both translation and non-translation invariant volume integrals in 3D. For boundary integral equations, we demonstrate that using a QTT decomposition to construct preconditioners for a Krylov subspace method leads to an efficient and robust solver with a small memory footprint. We test the QTT preconditioners in the iterative solution of an exterior elliptic boundary value problem (Laplace) formulated as a boundary integral equation in complex, multiply connected geometries.

  6. Complex Proximal Geometry of Fall Deposits From a Plinian Eruption: Implications for Eruption Dynamics

    NASA Astrophysics Data System (ADS)

    Sable, J. E.; Houghton, B. F.; Wilson, C. J.; Carey, R. J.

    2003-12-01

    The 1886 eruption of Tarawera, New Zealand, is unusual for a Plinian eruption because (1) it involved entirely basaltic magma and (2) it produced abundant proximal deposits with a complex geometry not predicted by standard models of Plinian eruption columns. The eruption occurred along a 17 km fissure that extended from Mt Tarawera to Rotomahana. The Plinian activity is interpreted to be restricted to the 8 km segment on Mt Tarawera. During the 5 hour eruption, over 50 point source vents were active along this segment with a variety of styles and dispersals. These vents primarily produced localized, cone-building tephra fall, while at the same time some vents contributed to the Plinian plume in a random and spasmodic fashion. The proximal deposits that resulted comprise a series of lensoid packages that can be mapped along continuous exposures on both sides of the 1886 fissure. We map package thicknesses on cross sections using a combination of field observations, photographs, and detailed stratigraphic logs. The cross sections allow us to determine which vents contributed to the proximal deposits at any instant in time, and thus to contrast style and intensity among vents. There is clear evidence for rapid and localized accumulation of bombs and lapilli coeval with the Plinian plume. Clasts from both low fountains and high plume were deposited simultaneously, thus a range of explosive styles is represented by the particles in each sample. The 1886 dispersal data require much more complex models for the velocity distribution in the lower portion of the plume than are afforded by existing numerical models.

  7. Tumor growth in complex, evolving microenvironmental geometries: A diffuse domain approach

    PubMed Central

    Chen, Ying; Lowengrub, John S.

    2014-01-01

    We develop a mathematical model of tumor growth in complex, dynamic microenvironments with active, deformable membranes. Using a diffuse domain approach, the complex domain is captured implicitly using an auxiliary function and the governing equations are appropriately modified, extended and solved in a larger, regular domain. The diffuse domain method enables us to develop an efficient numerical implementation that does not depend on the space dimension or the microenvironmental geometry. We model homotypic cell-cell adhesion and heterotypic cell-basement membrane (BM) adhesion with the latter being implemented via a membrane energy that models cell-BM interactions. We incorporate simple models of elastic forces and the degradation of the BM and ECM by tumor-secreted matrix degrading enzymes. We investigate tumor progression and BM response as a function of cell-BM adhesion and the stiffness of the BM. We find tumor sizes tend to be positively correlated with cell-BM adhesion since increasing cell-BM adhesion results in thinner, more elongated tumors. Prior to invasion of the tumor into the stroma, we find a negative correlation between tumor size and BM stiffness as the elastic restoring forces tend to inhibit tumor growth. In order to model tumor invasion of the stroma, we find it necessary to downregulate cell-BM adhesiveness, which is consistent with experimental observations. A stiff BM promotes invasiveness because at early stages the opening in the BM created by MDE degradation from tumor cells tends to be narrower when the BM is stiffer. This requires invading cells to squeeze through the narrow opening and thus promotes fragmentation that then leads to enhanced growth and invasion. In three dimensions, the opening in the BM was found to increase in size even when the BM is stiff because of pressure induced by growing tumor clusters. A larger opening in the BM can increase the potential for further invasiveness by increasing the possibility that additional

  8. Flow in complex domains simulated by Dissipative Particle Dynamics driven by geometry-specific body-forces

    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.

  9. Dynamic Complexity Study of Nuclear Reactor and Process Heat Application Integration

    SciTech Connect

    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

  10. Møller's Energy-Momentum Complex for a Spacetime Geometry on a Noncommutative Curved D3-Brane

    NASA Astrophysics Data System (ADS)

    Radinschi, I.; Grammenos, T.

    2008-05-01

    Møller’s energy-momentum complex is employed in order to determine the energy and momentum distributions for a spacetime described by a “generalized Schwarzschild” geometry in (3+1)-dimensions on a noncommutative curved D3-brane in an effective, open bosonic string theory. The geometry considered is obtained by an effective theory of gravity coupled with a nonlinear electromagnetic field and depends only on the generalized (effective) mass and charge which incorporate corrections of first order in the noncommutativity parameter.

  11. Phase-field simulations of GaN growth by selective area epitaxy on complex mask geometries

    SciTech Connect

    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.

  12. Phase-field simulations of GaN growth by selective area epitaxy from complex mask geometries

    SciTech Connect

    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.

  13. Phase-field simulations of GaN growth by selective area epitaxy on complex mask geometries

    DOE PAGES

    Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung; ...

    2015-05-15

    Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks andmore » processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less

  14. Novel bispidine ligands and their first-row transition metal complexes: trigonal bipyramidal and trigonal prismatic geometries.

    PubMed

    Comba, Peter; Haaf, Christina; Wadepohl, Hubert

    2009-07-20

    Four very rigid second generation bispidine-based ligands (bispidine = 3,7-diazabicyclo[3.3.1]nonane; tetra-, penta- and hexadentate; exclusively tertiary amine donors except for one of the pentadentate ligands, where one of the donors is a pyridyl group) and their Co(II), Ni(II), Cu(II), and Zn(II) complexes are reported. The experimentally determined X-ray crystal structures and computational data, based on empirical force field (MM) and approximate density functional theory (DFT) calculations, indicate that these new ligands, which are based on a modular system and therefore allow for a wide range of donor sets and coordination geometries, have rather large cavities (i.e., lead to a preference for +II over +III oxidation states and induce relatively low ligand fields), enforce trigonal geometries (pentacoordinate systems: preference for trigonal bipyramidal, hexacoordinate complexes: preference for trigonal prismatic), and lead, especially for Cu(II), to very high complex stabilities.

  15. Effects of crystal lattice and counterions on the geometries of metal complexes: Hexaaquomagnesium cation as a case study

    NASA Astrophysics Data System (ADS)

    Nascimento, Agrinaldo J.; Moura, Gustavo L. C.; Lima, Nathalia B. D.; Simas, Alfredo M.

    2017-04-01

    We address how diverse are crystallographic geometries of several compounds of the same metal complex cation, and also how they contrast from those resulting from quantum chemical calculations on isolated molecules. In a crystal, besides the desired molecule or molecular ion of interest, there are usually present co-crystallized molecules and/or counterions, that, together with the crystal lattice, perturb its geometry. In order to examine the nature and intensity of each of these effects, we present a novel methodology to separate and quantify them. Accordingly, we compared the crystallographic geometries of the hexaaquomagnesium cation in 45 different compounds, each one with different counter ions and other co-crystallized molecules. We show that the resulting perturbations of the counterions on the geometry of the complex behave as pseudorandom around a mean, and are subject to suitable probability distributions. Results indicate that the crystal lattice effect seems to compress the hexaaquomagnesium complex cation by a magnitude which we estimate to be 0.047 Å in its distances, and 6.6% in its volume. This crystal lattice effect is then superimposed to the effect of the counter ions and other molecules, which provokes a further ±0.035 Å variation on the geometries of the compounds. Consequently, perturbations of counterions and the lattice effect, together, amount to a statistical difference of ≈0.05 Å for distances, and ≈5° for the angles. As such, only within these boundaries, may quantum chemical calculations on isolated complexes be compared to crystallographic results.

  16. 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.

  17. New generation of data acquisition and data storage systems of the IBR-2 reactor spectrometers complex

    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.

  18. An immersed boundary method for direct and large eddy simulation of stratified flows in complex geometry

    NASA Astrophysics Data System (ADS)

    Rapaka, Narsimha R.; Sarkar, Sutanu

    2016-10-01

    A sharp-interface Immersed Boundary Method (IBM) is developed to simulate density-stratified turbulent flows in complex geometry using a Cartesian grid. The basic numerical scheme corresponds to a central second-order finite difference method, third-order Runge-Kutta integration in time for the advective terms and an alternating direction implicit (ADI) scheme for the viscous and diffusive terms. The solver developed here allows for both direct numerical simulation (DNS) and large eddy simulation (LES) approaches. Methods to enhance the mass conservation and numerical stability of the solver to simulate high Reynolds number flows are discussed. Convergence with second-order accuracy is demonstrated in flow past a cylinder. The solver is validated against past laboratory and numerical results in flow past a sphere, and in channel flow with and without stratification. Since topographically generated internal waves are believed to result in a substantial fraction of turbulent mixing in the ocean, we are motivated to examine oscillating tidal flow over a triangular obstacle to assess the ability of this computational model to represent nonlinear internal waves and turbulence. Results in laboratory-scale (order of few meters) simulations show that the wave energy flux, mean flow properties and turbulent kinetic energy agree well with our previous results obtained using a body-fitted grid (BFG). The deviation of IBM results from BFG results is found to increase with increasing nonlinearity in the wave field that is associated with either increasing steepness of the topography relative to the internal wave propagation angle or with the amplitude of the oscillatory forcing. LES is performed on a large scale ridge, of the order of few kilometers in length, that has the same geometrical shape and same non-dimensional values for the governing flow and environmental parameters as the laboratory-scale topography, but significantly larger Reynolds number. A non-linear drag law

  19. On the large eddy simulation of turbulent flows in complex geometry

    NASA Technical Reports Server (NTRS)

    Ghosal, Sandip

    1993-01-01

    equations. The complication is caused by the fact that a filtering operation with a nonuniform filter width in general does not commute with the operation of differentiation. This is one of the issues that we have looked at in detail as it is basic to any attempt at applying LES to complex geometry flows. Our principal findings are summarized.

  20. Planification de trajectoires pour placement automatise de fibres sur surfaces de geometries complexes

    NASA Astrophysics Data System (ADS)

    Hely, Clement

    During the past 50 years, the use of composite materials drastically increase, mainly thanks to the interest of aeronautical industries for these strong and lightweight materials. To improve the productivity of composite materials manufacturing some of the largest aeronautics companies began to develop automated processes such as Automated Fibre Placement (AFP). The AFP workcells currently used by the industry were mainly developed for production of large, nearly flat, plates with low curvatures such as aircraft fuselages. However, the fields of aeronautics and sport goods production begin nowadays to show an interest for manufacturing of smaller and more complex parts. The aim of the project in which this research takes place is to design a new AFP workcell and to develop new techniques allowing production of parts with small size and complex geometry. The work presented in this thesis focuses on the path planning on multi-axial revolution surfaces, e.g. Y-shaped tubes of constant circular cross section. Several path planning algorithms will be presented aiming at the exhaustive coverage of a mandrel with pre-impregnated (prepreg) composite tape. The methodology used in two of these algorithms is to individually cover each branch of the Y-shaped part with paths deriving from a helix. In the first one, the helix will be cut at the boundary between a branch and the junction region (algorithm HD) while in the second (algorithm HA) the pseudo-helix path can be adjusted to follow this boundary. These two methods were shown to have some drawbacks compromising their practical use and possibly leading to parts with diminished mechanical properties. To avoid these drawbacks, two others algorithms were developed with a new methodology. With them, the aim is to cover two branches of the Y-shape with a continuous course (i.e. without cut). The first one uses a well known strategy which defines plies with a constant fibre orientation. Parallel paths are then computed to

  1. Colony geometry and structural complexity of the endangered species Acropora cervicornis partly explains the structure of their associated fish assemblage

    PubMed Central

    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

  2. Colony geometry and structural complexity of the endangered species Acropora cervicornis partly explains the structure of their associated fish assemblage.

    PubMed

    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.

  3. Dynamic Geometry Environments as a Source of Rich Learning Contexts for the Complex Activity of Proving.

    ERIC Educational Resources Information Center

    Laborde, Colette

    2000-01-01

    Attempts to develop a global discussion about the roles of dynamic geometry systems (DGS) by addressing four points: (1) the variety of possible contexts for proof in a DGS; (2) the dual nature of proof (cognitive and social) as reflected in the "milieu" constructed around the use of a DGS; (3) from observing to proving; and (4) overcoming the…

  4. Completion summary for borehole USGS 136 near the Advanced Test Reactor Complex, Idaho National Laboratory, Idaho

    USGS Publications Warehouse

    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

  5. Hydrogen Bonds Dictate the Coordination Geometry of Copper: Characterization of a Square-Planar Copper(I) Complex.

    PubMed

    Dahl, Eric W; Szymczak, Nathaniel K

    2016-02-24

    6,6''-Bis(2,4,6-trimethylanilido)terpyridine (H2Tpy(NMes)) was prepared as a rigid, tridentate pincer ligand containing pendent anilines as hydrogen bond donor groups in the secondary coordination sphere. The coordination geometry of (H2 Tpy(NMes))copper(I)-halide (Cl, Br and I) complexes is dictated by the strength of the NH-halide hydrogen bond. The Cu(I)Cl and Cu(II)Cl complexes are nearly isostructural, the former presenting a highly unusual square-planar geometry about Cu(I) . The geometric constraints provided by secondary interactions are reminiscent of blue copper proteins where a constrained geometry, or entatic state, allows for extremely rapid Cu(I)/Cu(II) electron-transfer self-exchange rates. Cu(H2 Tpy(NMes))Cl shows similar fast electron transfer (≈10(5)  m(-1)  s(-1)) which is the same order of magnitude as biological systems. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Beyond Crossing Fibers: Bootstrap Probabilistic Tractography Using Complex Subvoxel Fiber Geometries

    PubMed Central

    Campbell, Jennifer S. W.; MomayyezSiahkal, Parya; Savadjiev, Peter; Leppert, Ilana R.; Siddiqi, Kaleem; Pike, G. Bruce

    2014-01-01

    Diffusion magnetic resonance imaging fiber tractography is a powerful tool for investigating human white matter connectivity in vivo. However, it is prone to false positive and false negative results, making interpretation of the tractography result difficult. Optimal tractography must begin with an accurate description of the subvoxel white matter fiber structure, includes quantification of the uncertainty in the fiber directions obtained, and quantifies the confidence in each reconstructed fiber tract. This paper presents a novel and comprehensive pipeline for fiber tractography that meets the above requirements. The subvoxel fiber geometry is described in detail using a technique that allows not only for straight crossing fibers but for fibers that curve and splay. This technique is repeatedly performed within a residual bootstrap statistical process in order to efficiently quantify the uncertainty in the subvoxel geometries obtained. A robust connectivity index is defined to quantify the confidence in the reconstructed connections. The tractography pipeline is demonstrated in the human brain. PMID:25389414

  7. 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.

  8. Photocatalytic degradation of water contaminants in multiple photoreactors and evaluation of reaction kinetic constants independent of photon absorption, irradiance, reactor geometry, and hydrodynamics.

    PubMed

    Grčić, Ivana; Li Puma, Gianluca

    2013-12-03

    The literature on photocatalytic oxidation of water pollutants often reports reaction kinetic constants, which cannot be unraveled from photoreactor type and experimental conditions. This study addresses this challenging aspect by presenting a general and simple methodology for the evaluation of fundamental "intrinsic" reaction kinetic constants of photocatalytic degradation of water contaminants, which are independent of photoreactor type, catalyst concentration, irradiance levels, and hydrodynamics. The degradation of the model contaminant, oxalic acid (OA) on titanium dioxide (TiO2) aqueous suspensions, was monitored in two annular photoreactors (PR1 and PR2). The photoreactors with significantly different geometries were operated under different hydrodynamic regimes (turbulent batch mode and laminar flow-through recirculation mode), optical thicknesses, catalyst and OA concentrations, and photon irradiances. The local volumetric rate of photon absorption (LVRPA) was evaluated by the six-flux radiation absorption-scattering model (SFM). The SFM was further combined with a comprehensive kinetic model for the adsorption and photodecomposition of OA on TiO2 to determine local reaction rates and, after integration over the reactor volume, the intrinsic reaction kinetic constants. The model could determine the oxidation of OA in both PR1 and PR2 under a wide range of experimental conditions. This study demonstrates a more meaningful way for determining reaction kinetic constants of photocatalytic degradation of water contaminants.

  9. A Complex-Geometry Validation Experiment for Advanced Neutron Transport Codes

    SciTech Connect

    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.

  10. Direct numerical simulation of supercritical gas flow in complex nanoporous media: Elucidating the relationship between permeability and pore space geometry

    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.

  11. Mispairs with Watson-Crick base-pair geometry observed in ternary complexes of an RB69 DNA polymerase variant.

    PubMed

    Xia, Shuangluo; Konigsberg, William H

    2014-04-01

    Recent structures of DNA polymerase complexes with dGMPCPP/dT and dCTP/dA mispairs at the insertion site have shown that they adopt Watson-Crick geometry in the presence of Mn(2+) indicating that the tautomeric or ionization state of the base has changed. To see whether the tautomeric or ionization state of base-pair could be affected by its microenvironment, we determined 10 structures of an RB69 DNA polymerase quadruple mutant with dG/dT or dT/dG mispairs at position n-1 to n-5 of the Primer/Template duplex. Different shapes of the mispairs, including Watson-Crick geometry, have been observed, strongly suggesting that the local environment of base-pairs plays an important role in their tautomeric or ionization states.

  12. Calculation of compressible flows about complex moving geometries using a three-dimensional Cartesian cut cell method

    NASA Astrophysics Data System (ADS)

    Yang, G.; Causon, D. M.; Ingram, D. M.

    2000-08-01

    A three-dimensional Cartesian cut cell method is described for modelling compressible flows around complex geometries, which may be either static or in relative motion. A background Cartesian mesh is generated and any solid bodies cut out of it. Accurate representation of the geometry is achieved by employing different types of cut cell. A modified finite volume solver is used to deal with boundaries that are moving with respect to the stationary background mesh. The current flow solver is an unsplit MUSCL-Hancock method of the Godunov type, which is implemented in conjunction with a cell-merging technique to maintain numerical stability in the presence of arbitrarily small cut cells and to retain strict conservation at moving boundaries. The method is applied to some steady and unsteady compressible flows involving both static and moving bodies in three dimensions. Copyright

  13. PENTrack-a simulation tool for ultracold neutrons, protons, and electrons in complex electromagnetic fields and geometries

    NASA Astrophysics Data System (ADS)

    Schreyer, W.; Kikawa, T.; Losekamm, M. J.; Paul, S.; Picker, R.

    2017-06-01

    Modern precision experiments trapping low-energy particles require detailed simulations of particle trajectories and spin precession to determine systematic measurement limitations and apparatus deficiencies. We developed PENTrack, a tool that allows to simulate trajectories of ultracold neutrons and their decay products-protons and electrons-and the precession of their spins in complex geometries and electromagnetic fields. The interaction of ultracold neutrons with matter is implemented with the Fermi-potential formalism and diffuse scattering using Lambert and microroughness models. The results of several benchmark simulations agree with STARucn v1.2, uncovered several flaws in Geant4 v10.2.2, and agree with experimental data. Experiment geometry and electromagnetic fields can be imported from commercial computer-aided-design and finite-element software. All simulation parameters are defined in simple text files allowing quick changes. The simulation code is written in C++ and is freely available at github.com/wschreyer/PENTrack.git.

  14. Spatial stochastic and analytical approaches to describe the complex hydraulic variability inherent channel geometry

    NASA Astrophysics Data System (ADS)

    Hadadin, N.

    2011-07-01

    The effects of basin hydrology on channel hydraulic variability for incised streams were investigated using available field data sets and models of watershed hydrology and channel hydraulics for Yazoo River Basin, USA. The study presents the hydraulic relations of bankfull discharge, channel width, mean depth, cross- sectional area, longitudinal slope, unit stream power, and runoff production as a function of drainage area using simple linear regression. The hydraulic geometry relations were developed for sixty one streams, twenty of them are classified as channel evaluation model (CEM) Types IV and V and forty one of them are streams of CEM Types II and III. These relationships are invaluable to hydraulic and water resources engineers, hydrologists, and geomorphologists, involved in stream restoration and protection. These relations can be used to assist in field identification of bankfull stage and stream dimension in un-gauged watersheds as well as estimation of the comparative stability of a stream channel. Results of this research show good fit of hydraulic geometry relationships in the Yazoo River Basin. The relations indicate that bankfull discharge, channel width, mean depth, cross-sectional area have stronger correlation to changes in drainage area than the longitudinal slope, unit stream power, and runoff production for streams CEM Types II and III. The hydraulic geometry relations show that runoff production, bankfull discharge, cross-sectional area, and unit stream power are much more responsive to changes in drainage area than are channel width, mean depth, and slope for streams of CEM Types IV and V. Also, the relations show that bankfull discharge and cross-sectional area are more responsive to changes in drainage area than are other hydraulic variables for streams of CEM Types II and III. The greater the regression slope, the more responsive to changes in drainage area will be.

  15. 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.

  16. Quantum-mechanical calculation of equilibrium geometry and force constants of complex polycyclic molecules

    SciTech Connect

    Shatokhin, S.A.; Gribov, L.A.; Perelygin, I.S.

    1986-09-01

    Equilibrium molecular geometries have been calculated for cyclopropane, cyclobutane, cubane, and certain propellanes, using an algorithm for automatic construction of a system of independent optimization coordinates in the approximation of the semiempirical MINDO/3 method. In the vicinity of the energy minimum that was found, for all of these molecules, parameters of the potential function have been determined, assigned in a system of dependent natural coordinates. Calculations procedures are set forth, along with the principles used in selecting the significant potential constants with the presence of interrelationships among the internal geometric characteristics of the molecules.

  17. Experimental and numerical study of hydraulic fracture geometry in shale formations with complex geologic conditions

    NASA Astrophysics Data System (ADS)

    Ma, Xinfang; Zhou, Tong; Zou, Yushi

    2017-05-01

    Strike-slip fault geostress and dipping laminated structures in Lujiaping shale formation typically result in difficultly predicting hydraulic fracture (HF) geometries. In this study, a novel 3D fracture propagation model based on discrete element method (DEM) is established. A series of simulations is performed to illustrate the influence of vertical stress difference (△σv = σv-σh), fluid viscosity, and injection rate, on HF growth geometry in the dipping layered formation. Results reveal that the fracturing fluid can easily infiltrate the dipping bedding plane (BP) interfaces with low net pressure for △σv = 1 MPa. HF height growth is also restricted. With increased △σv, fracture propagation in the vertical direction is enhanced, and a fracture network is formed by VF and partially opened dipping BPs. However, it is likely to create simple VF for △σv = 20 MPa. Appropriately increasing fracturing fluid viscosity and injection rate is conductive to weakening the containment effect of BPs on HF growth by increasing the fluid net pressure. However, no indication is found on whether a higher fracturing fluid viscosity is better. Higher viscosity can reduce the activation of BPs, so a stimulated reservoir volume is not necessarily increased. All these results can serve as theoretical guidance for the optimization of fracturing treatments in Lujiaping shale formation.

  18. Reflection and refraction of flexural waves in membranes with complex geometry

    NASA Astrophysics Data System (ADS)

    Evans, Arthur; Bhaduri, Basanta; Tapping, Ryan; Popescu, Gabriel; Levine, Alex

    2012-11-01

    Undulatory waves on membranes are studied in a variety of contexts including microrheology of red blood cell membranes, giant vesicles, and various cellular mimics, such as actin coated vesicles. While the fundamental understanding of undulatory dynamics in flat membranes is well known, the problem is significantly more interesting for waves on curved membranes, where geometry couples bending and stretching in the surface. In this talk we report on analysis of flexural wave dynamics in curved membranes and draw a useful analogy between the propagation of these waves and physical optics. We obtain an analog of Snell's law for the reflection and refraction of undulatory waves at interfaces at which the local mean and Gaussian curvature of the surface changes abruptly. In addition, we show that, due to the higher order derivatives in the force balance equation, bending waves on curved membranes generically exhibit characteristics associated with waves in classical optics, such as birefringence and total internal reflection. Using this latter insight, we analyze the experimentally observed spatial distribution of the amplitude of red blood cell membrane undulations, and show that one can understand their spatial structure in terms of the local geometry of the cell.

  19. Source coding for transmission of reconstructed dynamic geometry: a rate-distortion-complexity analysis of different approaches

    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.

  20. New near-wall models with dynamic subgrid scale closure for large eddy simulation in curvilinear coordinates for complex geometries

    NASA Astrophysics Data System (ADS)

    Barsamian, Hagop Raffi

    2000-10-01

    This dissertation presents modifications and improvements to the dynamic subgrid scale model and introduces a new wall model. These are applied to the large eddy simulation technique in curvilinear coordinates. They are then validated and tested in three-dimensional complex geometries. The large eddy simulation method captures many scales of turbulence up to the grid size. A closure model is used to simulate subgrid turbulence. The Smagorinsky and dynamic subgrid models are presented and tested. The dynamic model overcomes many of the deficiencies of the Smagorinsky subgrid scale model. Spatial and temporal low-pass filters have been introduced in the dynamic subgrid scale model for numerical stability. No practical differences have been observed between the Smagorinsky and dynamic models. Several near-wall models are considered for the large eddy simulation technique. A local averaging technique makes these models applicable to complex geometries. A new model is introduced which overcomes planar averaging near the wall and captures ejection and sweep effects. Special treatment of inlet boundary conditions was introduced. These models have been implemented in a large eddy simulation computer program that uses a strongly conservative curvilinear coordinate formulation. The covariant projections are used as the dependent variables in a staggered methodology. The body fitted grids are advantageous in complex geometry descriptions. Results are validated in a lid driven cavity flow at Reynolds number of 10000. A single tube in a channel is simulated to show the applicability of the models to complex geometries with attachment and separation as well as end-wall effects. The shedding effect was captured and turbulence characteristics were acceptable. One million nodes were used in a large eddy simulation of a three-dimensional tube bundle at Reynolds number of 21700. Results are presented in the form of visualization and compared with available experimental data. The

  1. Development of phased array techniques to improve characterization of defect located in a component of complex geometry.

    PubMed

    Mahaut, Steve; Roy, Olivier; Beroni, Claude; Rotter, Bernhard

    2002-05-01

    Ultrasonic inspection of complex geometry components has to cope with different problems: limited access of the area assumed to be insonified, beam misorientation and distortions, loss of sensitivity. Those harmful effects can lead to inspection performance degradations, especially in terms of defect detection and characterization. Phased array techniques may be used to overcome such difficulties, as they can provide an optimal mastering of the ultrasonic beam radiated through the inspected component. This paper presents some applications of phased array inspections carried out by the French Atomic Energy Commission (CEA) and the French Company of Electricity (EDF) in the framework of R&D studies. Inspections of components with varying profile (of planar and cylindrical parts, misalignment and local depression), and containing artificial reflectors have been carried out with pulse echo immersion techniques, using standard and phased arrays transducers. Optimal delay laws have been applied to preserve the beam characteristics in spite of the varying profile geometry encountered as the phased array transducer was moved over the component. Those delay laws allow to efficiently compensate the beam distortions generated by the profile geometry. They were computed using a specific model and compared to experimental delays obtained using through transmission tests. Experimental and simulation results showed that the defect detection and characterization performances were greatly enhanced using phased array techniques. In the presented examples, with standard transducers, defects located below the irregular parts of the specimen were partially detected, in accurately located or even missed, whereas phased array inspections enabled to detect and locate all of these defects.

  2. Applications of superspace techniques to effective actions, complex geometry, and T duality in string theory

    NASA Astrophysics Data System (ADS)

    Merrell, Willie Carl, II

    2007-12-01

    We describe the use of superspace techniques to discuss some of the issues in string theory. First we use superspace techniques to derive the effective action for the 10D N = 1 Heterotic string perturbatively to first order in the parameter alpha'. Next we demonstrate how to use the superspace description of the supersymmetric gauge multiplet for chiral superfield in 2d N = (2, 2) to discuss T duality for sigma models that realizes a particular case of generalized Kahler geometry. We find that the salient features of T duality are captured but at the cost of introducing unwanted fields in dual sigma model. Fortunately the extra fields decouple from the relevant fields under consideration. This leads us to introduce a new supersymmetric gauge multiplet that will eliminate the need to introduce extra fields in the dual sigma model.

  3. INL Reactor Technology Complex Out-of-Service Buried Piping Hazards

    SciTech Connect

    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

  4. A method for fabricating microfluidic electrochemical reactors.

    PubMed

    Simms, Ryan; Dubinsky, Stanislav; Yudin, Andrei; Kumacheva, Eugenia

    2009-08-21

    We report an efficient method for the fabrication of microfluidic electrochemical reactors. The technique relies on soft lithography and micromolding in capillaries. Intrinsic to our method of fabrication is the capability of controlling the inter-electrode gap between 40 to 200 microm, and the ability to produce microchannels with complex geometries. The material selected to fabricate the reactor is resistant to most organic solvents, whereas its relative softness eliminates the need for additional sealants required by other methods for the fabrication of microfluidic electrochemical reactors.

  5. Surface complexation and precipitate geometry for aqueous Zn(II) sorption on ferrihydrite: II. XANES analysis and simulation

    USGS Publications Warehouse

    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

  6. A comparative study of penalization and phase field methods for the solution of the diffusion equation in complex geometries

    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.

  7. Twisted Chiral de Rham Complex, Generalized Geometry, and T-duality

    NASA Astrophysics Data System (ADS)

    Linshaw, Andrew; Mathai, Varghese

    2015-10-01

    The chiral de Rham complex of Malikov, Schechtman, and Vaintrob, is a sheaf of differential graded vertex algebras that exists on any smooth manifold Z, and contains the ordinary de Rham complex at weight zero. Given a closed 3-form H on Z, we construct the twisted chiral de Rham differential D H , which coincides with the ordinary twisted differential in weight zero. We show that its cohomology vanishes in positive weight and coincides with the ordinary twisted cohomology in weight zero. As a consequence, we propose that in a background flux, Ramond-Ramond fields can be interpreted as D H -closed elements of the chiral de Rham complex. Given a T-dual pair of principal circle bundles with fluxes , we establish a degree-shifting linear isomorphism between a central quotient of the -invariant chiral de Rham complexes of Z and . At weight zero, it restricts to the usual isomorphism of S 1-invariant differential forms, and induces the usual isomorphism in twisted cohomology. This is interpreted as T-duality in type II string theory from a loop space perspective. A key ingredient in defining this isomorphism is the language of Courant algebroids, which clarifies the notion of functoriality of the chiral de Rham complex.

  8. 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.

  9. Numerical modeling of simultaneous heat and moisture transfer under complex geometry for refrigeration purposes

    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.

  10. ExiFRET: flexible tool for understanding FRET in complex geometries.

    PubMed

    Deplazes, Evelyne; Jayatilaka, Dylan; Corry, Ben

    2012-01-01

    Fluorescence resonance energy transfer (FRET) can be utilized to gain low-resolution structural information by reporting on the proximity of molecules or measuring inter- and intramolecular distances. This method exploits the fact that the probability of the energy transfer is related to the separation between the fluorescent molecules. This relationship is well described for a single pair of fluorophores but is complicated in systems containing more than two fluorophores. Here, we present a Monte Carlo calculation scheme that has been implemented through a user-friendly web-based program called ExiFRET that can be used to determine the FRET efficiency in a wide range of fluorophore arrangements. ExiFRET is useful to model FRET for individual fluorophores randomly distributed in two or three dimensions, fluorophores linked in pairs or arranged in regular geometries with or without predefined stoichiometries. ExiFRET can model both uniform distributions and fluorophores that are aggregated in clusters. We demonstrate how this tool can be employed to understand the effect of labeling efficiency on FRET efficiency, estimate relative contributions of inter- and intramolecular FRET, investigate the structure of multimeric proteins, stoichiometries, and oligomers, and to aid experiments studying the aggregation of lipids and proteins in membrane environments. We also present an extension that can be used to study instances in which fluorophores have constrained orientations.

  11. 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.

  12. Composite structured mesh generation with automatic domain decomposition in complex geometries

    USDA-ARS?s Scientific Manuscript database

    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...

  13. A method for efficient calculation of diffusion and reactions of lipophilic compounds in complex cell geometry.

    PubMed

    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.

  14. Evaluation of 2D shallow-water model for spillway flow with a complex geometry

    USDA-ARS?s Scientific Manuscript database

    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 ...

  15. The use of 'pericardial hoods' for maintaining exact coronary artery geometry in the arterial switch operation with complex coronary anatomy.

    PubMed

    Parry, A J; Thurm, M; Hanley, F L

    1999-02-01

    Complex coronary artery anatomy is the major risk factor for the arterial switch operation. Of the many approaches described the 'trap door' technique for coronary reimplantation is most flexible and allows safer transfer in complex arterial configurations. However, we have occasionally been concerned regarding torsion of the vessels with this approach. We therefore explored the role of trap-door augmentation with pericardial hoods to maintain exact coronary geometry during coronary transfer. Between February 1992 and December 1997, 80 patients underwent an arterial switch procedure at our institution. Sixty-seven patients underwent direct coronary reimplantation. In ten, coronary/great vessel anatomy was considered unfavourable and the trap-door approach was adopted primarily. In two an augmented trap-door was performed as the primary procedure and in the last patient Aubert's approach was used. In five patients during rewarming, ischaemic changes were noted on the electrocardiogram and/or regional wall motion abnormalities on transoesophageal echocardiography. This prompted revision of the appropriate coronary anastomosis. In three it was considered the anastomosis was kinked due to angulation of the button; in two the coronary was overstretched. In four, revision of the anastomosis was by pericardial hood augmentation. In all patients there was normalization of the electrocardiogram and immediate improvement in cardiac function documented by transoesophageal echocardiography. No early or late death occurred in the pericardial hood group nor were there any readmissions for any reason. Pericardial augmentation of trap-door aortic anastomoses allows for the maintenance of exact coronary artery geometry during the arterial switch procedure and minimizes the risk of myocardial ischaemia. We believe it broadens the application of the arterial switch procedure to even the most complex coronary anatomy and is a useful adjunct to the other techniques of coronary transfer.

  16. 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.

  17. Detection of Micro-Leaks Through Complex Geometries Under Mechanical Load and at Cryogenic Temperature

    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.

  18. Simulation Methods for Optics and Electromagnetics in Complex Geometries and Extreme Nonlinear Regimes with Disparate Scales

    DTIC Science & Technology

    2014-09-30

    erent ionization yields in low -intensity, and long- duration pulse trains can be induced by controlling the relative timings of the most intense peaks...the electric field waveform. The diagonal structure in the upper portion of the figure is the correctly computed emitted energy . Failure to model this...captures complex and dynamic shapes of the prop- agating pulse (solid lines). The approach was demonstrated and verified against traditional BPM

  19. The Interpretation of Motionally Induced Electric Fields in Oceans of Complex Geometry

    DTIC Science & Technology

    2008-10-01

    Luther , 1990) shows that mutual induction is minimal for periods longer than 10 hours. To avoid complications caused by quickly varying large-scale...considered later. Periodic ocean circulation such as tides or Kelvin waves can generate further complex- ities due to the introduction of time-variable...outside of the jet that is physically unrealistic and depends on the repeat period 1/M (see appendix A.2 for details) The background Ex is removed as

  20. 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.

  1. Numerical modeling of conjugate heat transfer on complex geometries with diagonal Cartesian method. Part 1: Methods

    SciTech Connect

    Lin, W.L.; Carlson, K.D.; Chen, C.J. |

    1999-05-01

    In this study, a diagonal Cartesian method for thermal analysis is developed for simulation of conjugate heat transfer over complex boundaries. This method uses diagonal line segments in addition to Cartesian coordinates. The velocity fields are also modeled using the diagonal Cartesian method. The transport equations are discretized with the finite analytic (FA) method. The current work is validated by simulating a rotated lid-driven cavity flow with conjugate heat transfer, and accurate results are obtained.

  2. Pure Rotational Spectrum and Molecular Geometry of AN Isolated Complex of Imidazole and Urea

    NASA Astrophysics Data System (ADS)

    Blanco, Susana; Mullaney, John C.; Medcraft, Chris; Walker, Nick; Legon, Anthony

    2016-06-01

    The investigation of the dynamics of biomolecules is crucial to understand biological processes. For this purpose, the initial research investigations on the conformational behavior of isolated biomolecules should go one further step by investigating the structure and conformation of complexes formed in supersonic jets by different biomolecules to model the interactions which take place in biological media. In this work, the imidazole-urea complex formed in a supersonic expansion has been investigated by using microwave spectroscopy. In parallel, the conformational space of the complex has been explored with ab initio calculations. The broadband microwave spectrum (8-18GHz frequency interval) has been recorded using a Chirped Pulse Fourier Transform Microwave spectrometer (CP-FTMW). The solid sample was formed by mixing pure samples of imidazole and urea within a solid copper matrix, and was vaporized using the second harmonic of a pulsed Nd:YAG laser. The analysis of the experimental data in the light of the theoretical predictions has allowed the unambiguous identification of the observed conformers in the microwave spectrum.

  3. Comparative performance of UASB and anaerobic hybrid reactors for the treatment of complex phenolic wastewater.

    PubMed

    Ramakrishnan, Anushuya; Surampalli, Rao Y

    2012-11-01

    The performance of an upflow anaerobic sludge blanket (UASB) reactor and an anaerobic hybrid reactor (AHR) was investigated for the treatment of simulated coal wastewater containing toxic phenolics at different hydraulic retention times (0.75-0.33d). Fast start-up and granulation of biomass could be achieved in an AHR (45d) than UASB (58d) reactor. Reduction of HRT from 1.5 to 0.33d resulted in a decline in phenolics removal efficiency from 99% to 77% in AHR and 95% to 68% in UASB reactor respectively. AHR could withstand 2.5 times the selected phenolics loading compared to UASB reactor that could not withstand even 1.2 times the selected phenolics loading. Residence time distribution (RTD) study revealed a plug flow regime in the AHR and completely mixed regime in UASB reactor respectively. Energy economics of the reactors revealed that 12,159MJd(-1) more energy can be generated using AHR than UASB reactor. Copyright © 2012 Elsevier Ltd. All rights reserved.

  4. Characterization of fluxional hydrogen-bonded complexes of acetic acid and acetate by NMR: geometries and isotope and solvent effects.

    PubMed

    Tolstoy, Peter M; Schah-Mohammedi, Parwin; Smirnov, Sergei N; Golubev, Nikolai S; Denisov, Gleb S; Limbach, Hans-Heinrich

    2004-05-05

    1H, (2)H, and (13)C NMR spectra of enriched CH(3)(13)COOH acid without and in the presence of tetra-n-butylammonium acetate have been measured around 110 K using a liquefied Freon mixture CDF(3)/CDF(2)Cl as a solvent, as a function of the deuterium fraction in the mobile proton sites. For comparison, spectra were also taken of the adduct CH(3)(13)COOH.SbCl(5) 1 and of CH(2)Cl(13)COOH under similar conditions, as well as of CH(3)(13)COOH and CH(3)(13)COO(-) dissolved in H(2)O and D(2)O at low and high pH at 298 K. The low temperatures employed allowed us to detect several well-known and novel hydrogen-bonded complexes in the slow hydrogen bond exchange regime and to determine chemical shifts and coupling constants as well as H/D isotope effects on chemical shifts from the fine structure of the corresponding signals. The measurements show that self-association of both carboxylic acids in Freon solution gives rise exclusively to the formation of cyclic dimers 2 and 3 exhibiting a rapid degenerate double proton transfer. For the first time, a two-bond coupling of the type (2)J(CH(3)COOH) between a hydrogen-bonded proton and the carboxylic carbon has been observed, which is slightly smaller than half of the value observed for 1. In addition, the (1)H and (2)H chemical shifts of the HH, HD, and the DD isotopologues of 2 and 3 have been determined as well as the corresponding HH/HD/DD isotope effects on the (13)C chemical shifts. Similar "primary", "vicinal", and "secondary" isotope effects were observed for the novel 2:1 complex "dihydrogen triacetate" 5 between acetic acid and acetate. Another novel species is the 3:1 complex "trihydrogen tetraacetate" 6, which was also characterized by a complex degenerate combined hydrogen bond- and proton-transfer process. For comparison, the results obtained previously for hydrogen diacetate 4 and hydrogen maleate 7 are discussed. Using an improved (1)H chemical shift-hydrogen bond geometry correlation, the chemical shift data are

  5. Multiphysics computations on cellular interaction in complex geometries and vortex-accelerated vorticity deposition in Richtmyer-Meshkov instability

    NASA Astrophysics Data System (ADS)

    Peng, Gaozhu

    The cellular interactions during leukocyte margination and adhesion cascade in cardiovascular microcirculations are multi-scale and multiphysics phenomena, involving fluid flow, cell mechanics, chemical reaction kinetics and transport, fluid structure interaction. The vascular network in vivo has rather complicated topology unlike straight and flat channels and pipes where most biological experiments in vitro and numerical simulations are carried. A computational framework is formulated towards a goal of building a virtual blood vessel system to simulate the hydrodynamic and kinetic interactions of blood cells in complex vascular geometries, including vascular network bifurcations and irregular shapes of the endothelial monolayer lining the blood vessel lumen in vivo. Mixed front tracking, immersed boundary and ghost cell methods are applied. The codes are benchmarked and validated with five selected problems. We find that the erythrocyte-leukocyte interaction, leukocyte-leukocyte interaction, and vascular geometries play important roles in leukocyte margination, initial tethering and adhesion to the vascular endothelium. In part II of the dissertation, we studied the two-dimensional microscale Richtmyer-Meshkov interfaces and discovered the self-driven vortex-accelerated vorticity deposition (VAVD) process. Opposite-signed secondary vorticity deposited by the VAVD is rolled into vortex double layers which are extremely unstable and lead to enhanced fluid mixing. The VAVD process examined and the new quantification procedure, the circulation rate of change, comprise a new vortex paradigm for examining the effect of specific initial conditions on the evolution of Richtmyer-Meshkov and Rayleigh-Taylor interfaces through intermediate times.

  6. Sand remobilization enhanced complexity to mounded geometry, Early Tertiary deep water sand reservoirs, Balder Oil Field North Sea

    SciTech Connect

    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.

  7. Sand remobilization enhanced complexity to mounded geometry, Early Tertiary deep water sand reservoirs, Balder Oil Field North Sea

    SciTech Connect

    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.

  8. The geometry of the forisome-sieve element-sieve plate complex in the phloem of Vicia faba L. leaflets.

    PubMed

    Peters, Winfried S; van Bel, Aart J E; Knoblauch, Michael

    2006-01-01

    Forisomes are contractile protein bodies that appear to control flux rates in the phloem of faboid legumes by reversibly plugging the sieve tubes. Plugging is triggered by Ca(2+) which induces an anisotropic deformation of forisomes, consisting of a longitudinal contraction and a radial expansion. By conventional light microscopy and confocal laser-scanning microscopy, the three-dimensional geometry of the forisome-sieve element-sieve plate complex in intact sieve tubes of leaflets of Vicia faba L. was reconstructed. Forisomes were mostly located close to sieve plates, and occasionally were observed drifting unrestrainedly along the sieve element, suggesting that they might be utilized as internal markers of flow direction. The diameter of forisomes in the resting state correlated with the diameter of their sieve elements, supporting the idea that radial expansion of forisomes is the geometric basis of reversible sieve tube plugging. Comparison of the present results regarding forisome geometry in situ with previously published data on forisome reactivity in vitro makes it questionable, however, whether forisomes are capable of completely sealing sieve tubes in V. faba leaves.

  9. 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.

  10. Numerical modeling of conjugate heat transfer on complex geometries with diagonal Cartesian method. Part 2: Applications

    SciTech Connect

    Carlson, K.D.; Lin, W.L.; Chen, C.J. |

    1999-05-01

    Part 1 of this study discusses the diagonal Cartesian method for temperature analysis. The application of this method to the analysis of flow and conjugate heat transfer in a compact heat exchanger is given in Part 2. In addition to a regular (i.e., Cartesian-oriented) fin arrangement, two complex fin arrangements are modeled using the diagonal Cartesian method. The pressure drop and heat transfer characteristics of the different configurations are compared. It is found that enhanced heat transfer and reduced pressure drop can be obtained with the modified fin arrangements for this compact heat exchanger.

  11. CLASSICAL AREAS OF PHENOMENOLOGY: Lattice Boltzmann simulation of fluid flows in two-dimensional channel with complex geometries

    NASA Astrophysics Data System (ADS)

    Wen, Bing-Hai; Liu, Hai-Yan; Zhang, Chao-Ying; Wang, Qiang

    2009-10-01

    Boundary conditions (BCs) play an essential role in lattice Boltzmann (LB) simulations. This paper investigates several most commonly applied BCs by evaluating the relative L2-norm errors of the LB simulations for two-dimensional (2-D) Poiseuille flow. It is found that the relative L2-norm error resulting from FHML's BC is smaller than that from other BCs as a whole. Then, based on the FHML's BC, it formulates an LB model for simulating fluid flows in 2-D channel with complex geometries. Afterwards, the flows between two inclined plates, in a pulmonary blood vessel and in a blood vessel with local expansion region, are simulated. The numerical results are in good agreement with the analytical predictions and clearly show that the model is effective. It is expected that the model can be extended to simulate some real biologic flows, such as blood flows in arteries, vessels with stenosises, aneurysms and bifurcations, etc.

  12. Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo

    NASA Astrophysics Data System (ADS)

    Barborini, Matteo; Guidoni, Leonardo

    2016-09-01

    The correct description of the ground state electronic and geometrical properties of multi-centre transition metal complexes necessitates of a high-level description of both dynamical and static correlation effects. In di-metallic complexes, the ground state low spin properties can be computed starting from single-determinants High-Spin (HS) and Broken Symmetry (BS) states by reconstructing an approximated low spin potential energy surface through the extended broken symmetry approach, based on the Heisenberg Hamiltonian. In the present work, we first apply this approach within the variational Monte Carlo method to tackle the geometry optimization of a Fe2S2(SH)42- model complex. To describe the HS and BS wavefunctions, we use a fully optimized unrestricted single determinant with a correlated Jastrow factor able to recover a large amount of dynamical correlation. We compared our results with those obtained by density functional theory and other multiconfigurational approaches, discussing the role of the nodal surface on the structural parameters.

  13. Improving and validating 3D models for the leaf energy balance in canopy-scale problems with complex geometry

    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.

  14. Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo.

    PubMed

    Barborini, Matteo; Guidoni, Leonardo

    2016-09-28

    The correct description of the ground state electronic and geometrical properties of multi-centre transition metal complexes necessitates of a high-level description of both dynamical and static correlation effects. In di-metallic complexes, the ground state low spin properties can be computed starting from single-determinants High-Spin (HS) and Broken Symmetry (BS) states by reconstructing an approximated low spin potential energy surface through the extended broken symmetry approach, based on the Heisenberg Hamiltonian. In the present work, we first apply this approach within the variational Monte Carlo method to tackle the geometry optimization of a Fe2S2(SH)4(2-) model complex. To describe the HS and BS wavefunctions, we use a fully optimized unrestricted single determinant with a correlated Jastrow factor able to recover a large amount of dynamical correlation. We compared our results with those obtained by density functional theory and other multiconfigurational approaches, discussing the role of the nodal surface on the structural parameters.

  15. Modeling of unsteady flow of viscous fluid in the channel of complex geometry

    NASA Astrophysics Data System (ADS)

    Marfin, E. A.; Abdrashitov, A. A.

    2016-11-01

    The article concerns an issue of exploring the mechanism of wave influence on the process of filtration. To describe a filtration flow, the porous medium is represented as a capillary, the radius of which varies sinusoidally. In this article we are presenting the results of numerical modeling of pulsating liquid flow in a sinusoidally-shaped channel. Numerical research was conducted with the help of the program complex FlowVision. As a result of series of calculations we received fields of velocities and pressure in the axial section of flowing channel. It was found that it is the flow in narrow isthmuses between the pores that contributes to the pressure difference the most. We revealed the signs of steady-state liquid flow in the channel when imposing fluctuations of pressure in the absence of pressure gradient. The conditions of formation of such flow are revealed.

  16. Dynamics and friction drag behavior of viscoelastic flows in complex geometries: A multiscale simulation approach

    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

  17. Reservoir stratal geometry within a Pleistocene shelf-edge lowstand complex

    SciTech Connect

    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.

  18. New Ru complexes containing the N-tridentate bpea and phosphine ligands: consequences of meridional vs facial geometry.

    PubMed

    Mola, Joaquim; Rodríguez, Montserrat; Romero, Isabel; Llobet, Antoni; Parella, Teodor; Poater, Albert; Duran, Miquel; Solà, Miquel; Benet-Buchholz, Jordi

    2006-12-25

    The synthesis and isolation of the complex cis,fac-[RuIICl2(bpea)(PPh3)][3; bpea = N,N-bis(2-pyridylmethyl)ethylamine] and three geometrical isomers of the complex [RuIICl(bpea)(dppe)](BF4) [4; dppe = (1,2-diphenylphosphino)ethane], trans,fac (4a), cis,fac (4b), and mer(down) (4c), have been described (see Chart 1 for a drawing of their structures). These complexes have been characterized through analytical, spectroscopic (IR, UV/vis, and 1D and 2D NMR), and electrochemical (cyclic voltammetry) techniques. In addition, complexes 3, 4a, and 4b have been further characterized in the solid state through monocrystal X-ray diffraction analysis. The molecular and electronic structures of isomers 4a, 4b, 4c, and 4d (the mer(up) isomer) have also been studied by means of density functional theory (DFT) calculations. Furthermore, their low-energy electronic transitions have been simulated using time-dependent DFT approaches, which have allowed unraveling of their metal-to-ligand charge-transfer nature. Complexes 3 and 4a-c are capable of catalyzing H-transfer types of reactions between alcohols and aromatic ketones such as acetophenone and 2,2-dimethylpropiophenone (DP). A strong influence of the facial versus meridional geometry in the bpea ligand coordination mode is observed for these catalytic reactions, with the meridional isomer being much more active than the facial one. The meridional isomer is even capable of carrying out the H-transfer reaction of bulky substrates such as DP at room temperature.

  19. CO2 Photoreduction by Formate Dehydrogenase and a Ru-Complex in a Nanoporous Glass Reactor.

    PubMed

    Noji, Tomoyasu; Jin, Tetsuro; Nango, Mamoru; Kamiya, Nobuo; Amao, Yutaka

    2017-02-01

    In this study, we demonstrated the conversion of CO2 to formic acid under ambient conditions in a photoreduction nanoporous reactor using a photosensitizer, methyl viologen (MV(2+)), and formate dehydrogenase (FDH). The overall efficiency of this reactor was 14 times higher than that of the equivalent solution. The accumulation rate of formic acid in the nanopores of 50 nm is 83 times faster than that in the equivalent solution. Thus, this CO2 photoreduction nanoporous glass reactor will be useful as an artificial photosynthesis system that converts CO2 to fuel.

  20. 2015 Annual Reuse Report for the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Ponds

    SciTech Connect

    Lewis, Michael George

    2016-02-01

    This report describes conditions and information, as required by the state of Idaho, Department of Environmental Quality Reuse Permit I-161-02, for the Advanced Test Reactor Complex Cold Waste Ponds located at Idaho National Laboratory from November 1, 2014–October 31, 2015. The effective date of Reuse Permit I-161-02 is November 20, 2014 with an expiration date of November 19, 2019.

  1. 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

  2. Effect of hydraulic retention time on the biodegradation of complex phenolic mixture from simulated coal wastewater in hybrid UASB reactors.

    PubMed

    Ramakrishnan, Anushuya; Gupta, Sudhir Kumar

    2008-05-01

    This study describes the feasibility of anaerobic treatment of complex phenolics mixture from a simulated synthetic coal wastewater using four identical 13.5L (effective volume) bench scale hybrid up-flow anaerobic sludge blanket (HUASB) (combining UASB+anaerobic filter) reactors at four different hydraulic retention times (HRT) under mesophilic (27+/-5 degrees C) conditions. Synthetic coal wastewater with an average chemical oxygen demand (COD) of 2240 mg/L and phenolics concentration of 752 mg/L was used as substrate. The phenolics contained phenol (490 mg/L); m-, o-, p-cresols (123.0, 58.6, 42 mg/L); 2,4-, 2,5-, 3,4- and 3,5-dimethyl phenols (6.3, 6.3, 4.4 and 21.3 mg/L) as major phenolic compounds. The study demonstrated that at optimum HRT, 24h, and phenolic loading rate of 0.75 g COD/(m(3)-d), the phenolics and COD removal efficiency of the reactors were 96% and 86%, respectively. Bio-kinetic models were applied to data obtained from experimental studies in hybrid UASB reactor. Grau second-order multi-component substrate removal model was best fitted to the hybrid UASB reactor. The second-order substrate removal rate constant (k(2(s))) was found as 1.72 h(-1) for the hybrid reactor treating complex phenolic mixture. Morphological examination of the sludge revealed rod-type Methanothrix-like, cells to be dominant on the surface.

  3. Influence of tailored MLI for complex surface geometries on heat transfer

    NASA Astrophysics Data System (ADS)

    Neumann, H.; Mayrhofer, R.; Richter, T.

    2015-12-01

    Complex, non-developable surfaces require a tailored multi-layer insulation (MLI) for lowest heat load. The most experiments showing the heat transfer through MLI are performed under quasi-ideal conditions determining the principle insulation quality. But the surface to be insulated in real cryostats implies feed-throughs and other non-developable surface parts. The thermal performance of MLI is degraded significantly at cutting points. To investigate this degrading effect a LN2-filled cylinder with a diameter of 219 mm and a length of 1820 mm was insulated with MLI and the heat load was measured by means of calorimetry. In addition the heat load to an insulated cylinder with eighteen branches was measured. Both cylinders have the same surface of 1.37 m2 for a comparison of the results. This article describes the experiments with different ways of tailoring the MLI for the cylinder with branches and discusses their results. It was shown that the cutting points at the branches have a significant degrading influence on the thermal performance of MLI.

  4. The geometry and complexity of spatial patterns of terrestrial channel networks: Distinctive fingerprints of erosional regimes

    NASA Astrophysics Data System (ADS)

    Grau Galofre, Anna; Jellinek, A. Mark

    2017-04-01

    The morphology of channel networks related to long-term erosion reflects the mechanisms involved in their formation. This study aims to identify quantitative metrics, drawn from topographic data and satellite imagery, that are diagnostic of the distinctive styles of erosion by rivers, glaciers, subglacial meltwater, and groundwater sapping. From digital elevation models, we identify three geometric metrics: the minimum channel width, channel aspect ratio (longest length to channel width at the outlet), and tributary junction angle. We also characterize channel network complexity in terms of its stream order and fractal dimension. To validate our approach, we perform a principal component analysis (PCA) on measurements of these five metrics on 70 channel networks. We build understanding of these results, in turn using scaling analyses of appropriate physical models. We show that rivers, glaciers, and groundwater sapping erode the landscape in rigorously distinguishable ways. Whereas rivers are characterized by nearly constant minimum width, variable aspect ratio, and high stream orders, glaciers have highly variable minimum widths and aspect ratios and much smaller stream orders. Erosion by subglacial meltwater remains poorly understood, and we argue that we require an additional metric to fully characterize these systems. Our methodology can more generally be applied to identify the contributions of different processes involved in carving a channel network. In particular, we are able to identify transitions from fluvial to glaciated landscapes or vice versa.

  5. The Ikaria high-temperature Metamorphic Core Complex (Cyclades, Greece): Geometry, kinematics and thermal structure

    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.

  6. Effects of mesh resolution on large eddy simulation of reacting flows in complex geometry combustors

    SciTech Connect

    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)

  7. Landscape roughness analysis of Mt. Etna volcanic complex detected via fractal geometry

    NASA Astrophysics Data System (ADS)

    De Luca, Claudio; Bonfante, Antonello; Di Martino, Gerardo; Iodice, Antonio; Manzo, Mariarosaria; Pepe, Antonio; Pepe, Susi; Riccio, Daniele; Sansosti, Eugenio; Tizzani, Pietro; Zinno, Ivana

    2013-04-01

    During the last years several aspects relevant to volcanic activity have been analyzed in fractal context. These studies have been aimed at identifying the power laws that govern the magma fragmentation processes and/or the classification of different geological processes. In this work we exploit the algorithm proposed by Di Martino et al. (2012) that allows retrieving the fractal dimension of a natural surface starting from its corresponding Synthetic Aperture Radar (SAR) image. Such an algorithm is based on an analytical model that links the stochastic characterization of a single SAR amplitude image to the fractal dimension of the observed surface, modeled via a fractional Brownian motion (fBm) process. The considered SAR image processing provides - as an output product - the pixel by pixel map of the fractal dimension of the scene observed by the sensor. Previous works demonstrated that the fractal dimension of lava flows is strictly connected to the natural surface roughness. Moreover, Pepe et al. (2012) showed the possibility of characterizing the single volcanic structures by means of the fractal dimension values retrieved from the corresponding SAR images. In the present work we consider a data-set of Cosmo-SkyMed high resolution images acquired over the Mt. Etna volcanic complex (South Italy), spanning the 2009 - 2011 time period. Starting from the SAR amplitude images of the considered data-set, we generated the corresponding fractal dimension maps that were subsequently co-registered each other, thus retrieving the fractal dimension time-series of the Mt. Etna volcano. Then, by averaging the so-computed fractal dimension maps with respect to time we generated a map of the mean fractal dimension of the investigated area. This procedure allows significantly improving the quality of the final fractal dimension map, as the average operation reduces the noise (due to the speckle effect on SAR images) present on each fractal map. Besides, the so-obtained mean

  8. Experimental and numerical investigation of shock wave propagation through complex geometry, gas continuous, two-phase media

    SciTech Connect

    Liu, James Chien-Chih

    1993-01-01

    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 Li2BeF4 (Flibe) jets encircles the reactors central cavity, shielding the reactor structure from radiation damage, absorbing the fusion energy, and breeding more tritium fuel.

  9. Quantifying seasonal volume of groundwater in high elevation meadows: Implications for complex aquifer geometry in a changing climate

    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.

  10. Synthesis of uranium(VI) terminal oxo complexes: molecular geometry driven by the inverse trans-influence.

    PubMed

    Kosog, Boris; La Pierre, Henry S; Heinemann, Frank W; Liddle, Stephen T; Meyer, Karsten

    2012-03-21

    Oxidation of our previously reported uranium(V) oxo complexes, supported by the chelating ((R)ArO)(3)tacn(3-) ligand system (R = tert-butyl (t-Bu), 1-t-Bu; R = 1-adamantyl (Ad), 1-Ad), yields terminal uranium(VI) oxo complexes [(((R)ArO)(3)tacn)U(VI)(O)]SbF(6) (R = t-Bu, 2-t-Bu; R = Ad, 2-Ad). These complexes differ in their molecular geometry in that 2-t-Bu possesses pseudo-C(s) symmetry in solution and solid state as the terminal oxo ligand lies in the equatorial plane (as defined by the three aryloxide arms of the ligand) in order to accommodate the thermodynamic preference of high-valent uranium oxo complexes to have a σ- and π-donating ligand trans to the oxo (vis-à-vis the ubiquity of the linear UO(2)(2+) moiety). The distortion of the ligand--which stands in contrast to all other complexes of uranium supported by the ((R)ArO)(3)tacn(3-) ligand, including 2-Ad--is most clearly seen in the structures of 2-t-Bu, [(((t-Bu)ArO)(3)tacn)U(VI)(O)(eq)]SbF(6), and 3-t-Bu, [(((t-Bu)ArO)(3)tacn)U(VI)(O)(eq)(OC(O)CF(3))(ax)]. The solid-state structure of 3-t-Bu reveals that the trans U-O(ArO) bond length is shortened by 0.1 Å in comparison to the cis U-O(ArO) bonds and the trans U-O-C(ipso) angle is linearized (157.67° versus 147.85° and 130.03°). Remarkably, the minor modification of the ligand to have Ad groups at the ortho positions of the aryloxide arms is sufficient to stabilize a C(3v)-symmetric terminal uranium(VI) oxo complex (2-Ad) without a ligand trans to the oxo. These experimental results were reproduced in DFT calculations and allow the qualitative bracketing of the relative thermodynamic stabilization afforded by the inverse trans-influence as ∼6 kcal mol(-1).

  11. Late Quaternary slip rate determination by CRN dating on the Haiyuan fault, China, and implication for complex geometry fault systems

    NASA Astrophysics Data System (ADS)

    Matrau, Rémi; Klinger, Yann; Van der Woerd, Jérôme; Liu-Zeng, Jing; Li, Zhanfei; Xu, Xiwei

    2017-04-01

    Late Quaternary slip rate determination by CRN dating on the Haiyuan fault, China, and implication for complex geometry fault systems Matrau Rémi, Klinger Yann, Van der Woerd Jérôme, Liu-Zeng Jing, Li Zhanfei, Xu Xiwei The Haiyuan fault in Gansu Province, China, is a major left-lateral strike-slip fault forming the northeastern boundary of the Tibetan plateau and accommodating part of the deformation from the India-Asia collision. Geomorphic and geodetic studies of the Haiyuan fault show slip rates ranging from 4 mm/yr to 19 mm/yr from east to west along 500 km of the fault. Such discrepancy could be explained by the complex geometry of the fault system, leading to slip distribution on multiple branches. Combining displacement measurements of alluvial terraces from high-resolution Pléiades images and 10Be - 26Al cosmogenic radionuclides (CRN) dating, we bracket the late Quaternary slip rate along the Hasi Shan fault segment (37°00' N, 104°25' E). At our calibration site, terrace riser offsets for 5 terraces ranging from 6 m to 227 m and CRN ages ranging from 6.5±0.6 kyr to 41±4 kyr - yield geological left-lateral slip rates from 2.0 mm/yr to 4.4 mm/yr. We measured consistent terrace riser offset values along the entire 25 km-long segment, which suggests that some external forcing controls the regional river-terrace emplacement, regardless of each specific catchment. Hence, we extend our slip rate determination to the entire Hasi Shan fault segment to be 4.0±1.0 mm/yr since the last 40 kyr. This rate is consistent with other long-term rates of 4 mm/yr to 5 mm/yr east and west of Hasi Shan - as well as geodetic rates of 4 mm/yr to 6 mm/yr west of Hasi Shan. However, Holocene terraces and moraines offsets have suggested higher rates of 15 to 20 mm/yr further west. Such disparate rates may be explained by slip distribution on multiple branches. In particular, the Zhongwei fault splay in the central part of the Haiyuan fault, with a slip rate of 4-5 mm/yr could

  12. A manganese oxido complex bearing facially coordinating trispyridyl ligands--is coordination geometry crucial for water oxidation catalysis?

    PubMed

    Berends, Hans-Martin; Manke, Anne-Marie; Näther, Christian; Tuczek, Felix; Kurz, Philipp

    2012-05-28

    In this work the synthesis of the novel manganese complex [Mn(2)(III,III)(tpdm)(2)(μ-O)(μ-OAc)(2)](2+) (1) is reported, containing two manganese centres ligated to the unusual, facially coordinating, all-pyridine ligand tpdm (tris(2-pyridyl)methane). The geometric and electronic properties of complex 1 were characterised by X-ray crystallography, vibrational (IR and Raman) and optical spectroscopy (UV/Vis and MCD). Cyclic voltammograms of 1 showed a quasi-reversible oxidation event at 950 mV and an irreversible reduction wave at -250 mV vs. Ag/Ag(+). The redox behaviour of the compound was investigated in detail by UV/Vis- and X-band EPR-spectroelectrochemistry. Both electrochemical (+1200 mV) and chemical (tBuOOH) oxidations transform 1 into the singly oxidized di-μ-oxido species [Mn(2)(III,IV)(tpdm)(2)(μ-O)(2)(μ-OAc)](2+). Further electrochemical oxidation at the same potential results in the removal of a second electron to obtain a Mn(2)(IV,IV)-species. The ability of compound 1 to evolve O(2) was studied using different reaction agents. While reactions with both hydrogen peroxide and peroxomonosulfate yield O(2), homogeneous water-oxidation using Ce(IV) was not observed. Nevertheless, the oxidation reactions of 1 are very interesting model processes for oxidation state (S-state) transitions of the natural manganese water-oxidation catalyst in photosynthesis. However, despite its favourable coordination geometry and multielectron redox chemistry, complex 1 fails to be a catalytically active model for natural water-oxidation.

  13. Performance of staged and non-staged up-flow anaerobic sludge bed (USSB and UASB) reactors treating low strength complex wastewater.

    PubMed

    Sevilla-Espinosa, Susana; Solórzano-Campo, Maricela; Bello-Mendoza, Ricardo

    2010-09-01

    The use of anaerobic processes to treat low-strength wastewater has been increasing in recent years due to their favourable performance-costs balance. For optimal results, it is necessary to identify reactor configurations that are best suited for this kind of application. This paper reports on the comparative study carried out with two high-rate anaerobic reactor systems with the objective of evaluating their performances when used for the treatment of low-strength, complex wastewater. One of the systems is the commonly used up-flow anaerobic sludge blanket (UASB) reactor. The other is the up-flow staged sludge bed (USSB) system in which the reactor was divided longitudinally into 3, 5 and 7 compartments by the use of baffles. The reactors (9 l) were fed with a synthetic, soluble and colloidal waste (chemical oxygen demand (COD) < 1000 mg/l) and operated at 28 degrees C and 24 h hydraulic retention time. Intermediate flow hydraulics, between plug-flow and completely-mixed, in the UASB and 7 stages USSB reactors allowed efficient degradation of substrates with minimum effluent concentrations. Low number of compartments in the USSB reactors increased the levels of short-circuiting thus reducing substrate removal efficiencies. All reactors showed high COD removal efficiencies (93-98%) and thus can be regarded as suitable for the treatment of low strength, complex wastewater. Staged anaerobic reactors can be a good alternative for this kind of application provided they are fitted with a large enough (> or =7) number of compartments to fully take advantage of their strengths. Scale factors seem to have influenced importantly on the comparison between one and multi staged sludge-bed reactors and, therefore, observations made here could change at larger reactor volumes.

  14. Full-matrix capture with phased shift migration for flaw detection in layered objects with complex geometry.

    PubMed

    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.

  15. Application of the Wire Ablation Dynamics Model to the Design and Optimization of Wire Array Loads of Complex Geometry

    SciTech Connect

    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.

  16. Natural element method for solving radiative transfer with or without conduction in three-dimensional complex geometries

    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.

  17. Stoichiometry and geometry of the CXC chemokine receptor 4 complex with CXC ligand 12: molecular modeling and experimental validation.

    PubMed

    Kufareva, Irina; Stephens, Bryan S; Holden, Lauren G; Qin, Ling; Zhao, Chunxia; Kawamura, Tetsuya; Abagyan, Ruben; Handel, Tracy M

    2014-12-16

    Chemokines and their receptors regulate cell migration during development, immune system function, and in inflammatory diseases, making them important therapeutic targets. Nevertheless, the structural basis of receptor:chemokine interaction is poorly understood. Adding to the complexity of the problem is the persistently dimeric behavior of receptors observed in cell-based studies, which in combination with structural and mutagenesis data, suggest several possibilities for receptor:chemokine complex stoichiometry. In this study, a combination of computational, functional, and biophysical approaches was used to elucidate the stoichiometry and geometry of the interaction between the CXC-type chemokine receptor 4 (CXCR4) and its ligand CXCL12. First, relevance and feasibility of a 2:1 stoichiometry hypothesis was probed using functional complementation experiments with multiple pairs of complementary nonfunctional CXCR4 mutants. Next, the importance of dimers of WT CXCR4 was explored using the strategy of dimer dilution, where WT receptor dimerization is disrupted by increasing expression of nonfunctional CXCR4 mutants. The results of these experiments were supportive of a 1:1 stoichiometry, although the latter could not simultaneously reconcile existing structural and mutagenesis data. To resolve the contradiction, cysteine trapping experiments were used to derive residue proximity constraints that enabled construction of a validated 1:1 receptor:chemokine model, consistent with the paradigmatic two-site hypothesis of receptor activation. The observation of a 1:1 stoichiometry is in line with accumulating evidence supporting monomers as minimal functional units of G protein-coupled receptors, and suggests transmission of conformational changes across the dimer interface as the most probable mechanism of altered signaling by receptor heterodimers.

  18. Coupled reactors analysis: New needs and advances using Monte Carlo methodology

    SciTech Connect

    Aufiero, M.; Palmiotti, G.; Salvatores, M.; Sen, S.

    2016-12-01

    Coupled reactors and the coupling features of large or heterogeneous core reactors can be investigated with the Avery theory that allows a physics understanding of the main features of these systems. However, the complex geometries that are often encountered in association with coupled reactors, require a detailed geometry description that can be easily provided by modern Monte Carlo (MC) codes. This implies a MC calculation of the coupling parameters defined by Avery and of the sensitivity coefficients that allow further detailed physics analysis. The results presented in this paper show that the MC code SERPENT has been successfully modifed to meet the required capabilities.

  19. Coupled reactors analysis: New needs and advances using Monte Carlo methodology

    DOE PAGES

    Aufiero, M.; Palmiotti, G.; Salvatores, M.; ...

    2016-12-01

    Coupled reactors and the coupling features of large or heterogeneous core reactors can be investigated with the Avery theory that allows a physics understanding of the main features of these systems. However, the complex geometries that are often encountered in association with coupled reactors, require a detailed geometry description that can be easily provided by modern Monte Carlo (MC) codes. This implies a MC calculation of the coupling parameters defined by Avery and of the sensitivity coefficients that allow further detailed physics analysis. The results presented in this paper show that the MC code SERPENT has been successfully modifed tomore » meet the required capabilities.« less

  20. NUCLEAR REACTOR

    DOEpatents

    Christy, R.F.

    1958-07-15

    A nuclear reactor of the homogeneous liquid fuel type is described wherein the fissionable isotope is suspended or dissolved in a liquid moderator such as water. The reactor core is comprised essentially of a spherical vessel for containing the reactive composition surrounded by a reflector, preferably of beryllium oxide. The reactive composition may be an ordinary water solution of a soluble salt of uranium, the quantity of fissionable isotope in solution being sufficient to provide a critical mass in the vessel. The liquid fuel is stored in a tank of non-crtttcal geometry below the reactor vessel and outside of the reflector and is passed from the tank to the vessel through a pipe connecting the two by air pressure means. Neutron absorbing control and safety rods are operated within slots in the reflector adjacent to the vessel.

  1. Structural variation in copper(I) complexes with pyridylmethylamide ligands: structural analysis with a new four-coordinate geometry index, tau4.

    PubMed

    Yang, Lei; Powell, Douglas R; Houser, Robert P

    2007-03-07

    Four Cu(I) complexes were synthesized with a family of pyridylmethylamide ligands, HL(R) [HL(R) = N-(2-pyridylmethyl)acetamide, R = null; 2,2-dimethyl-N-(2-pyridylmethyl)propionamide, R = Me(3); 2,2,2-triphenyl-N-(2-pyridylmethyl)acetamide, R = Ph(3))]. Complexes 1-3 were synthesized from the respective ligand and [Cu(CH(3)CN)(4)]PF(6) in a 2 : 1 molar ratio: [Cu(HL)(2)]PF(6) (1), [Cu(2)(HL(Me3))(4)](PF(6))(2) (2), [Cu(HL(Ph3))(2)]PF(6) (3). Complex 4, [Cu(HL)(CH(3)CN)(PPh(3))]PF(6), was synthesized from the reaction of HL with [Cu(CH(3)CN)(4)]PF(6) and PPh(3) in a 1 : 1 : 1 molar ratio. X-Ray crystal structures reveal that complexes 1, 3 and 4 are mononuclear Cu(I) species, while complex 2 is a Cu(I) dimer. The copper ions are four-coordinate with geometries ranging from distorted tetrahedral to seesaw in 1, 2, and 4. Complexes 1 and 2 are very air sensitive and they display similar electrochemical properties. The coordination geometry of complex 3 is nearly linear, two-coordinate. Complex 3 is exceptionally stable with respect to oxidation in the air, and its cyclic voltammetry shows no oxidation wave in the range of 0-1.5 V. The unusual inertness of complex 3 towards oxidation is attributed to the protection from bulky triphenyl substituent of the HL(Ph3) ligand. A new geometric parameter for four-coordinate compounds, tau(4), is proposed as an improved, simple metric for quantitatively evaluating the geometry of four-coordinate complexes and compounds.

  2. A high-order multi-zone cut-stencil method for numerical simulations of high-speed flows over complex geometries

    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.

  3. Deterministic approach for unsteady rarefied flow simulations in complex geometries and its application to gas flows in microsystems

    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

  4. 3D geometrical inspection of complex geometry parts using a novel laser triangulation sensor and a robot.

    PubMed

    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.

  5. A Perspective on Diagenetic Geometries and Patterns of Iron Oxide Cement and Coloration: Understanding Challenges and Complexities

    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

  6. Efficient design of experiments for complex response surfaces with application to etching uniformity in a plasma reactor

    NASA Astrophysics Data System (ADS)

    Tatavalli Mittadar, Nirmal

    Plasma etching uniformity across silicon wafers is of paramount importance in the semiconductor industry. The complexity of plasma etching, coupled with lack of instrumentation to provide real-time process information (that could be used for feedback control), necessitate that optimal conditions for uniform etching must be designed into the reactor and process recipe. This is often done empirically using standard design of experiments which, however, are very costly and time consuming. The objective of this study was to develop a general purpose efficient design strategy that requires a minimum number of experiments, and can handle complex constraints in the presence of uncertainties. Traditionally, Response Surface Methodology (RSM) is used in these applications to design experiments to determine the optimal value of decision variables or inputs. We demonstrated that standard RSM, when applied to the problem of plasma etching uniformity, has the following drawbacks (1) inefficient search due to process nonlinearities, (2) lack of converge to the optimum, and, (3) inability to handle complex inequality constraints. We developed a four-phase Efficient Design Strategy (EDS) based on the DACE paradigm (Design and Analysis of Computer Experiments) and Bayesian search algorithms. The four phases of EDS are: (1) exploration of the design space by maximizing information, (2) exploration of the design space for feasible points by maximizing probability of constraint satisfaction, (3) optimization of the objective and (4) constrained local search. We also designed novel algorithms to switch between the different phases. The choice of model parameters for DACE predictors is usually determined by the Maximum Likelihood Estimation (MLE) method. Depending on the dataset, MLE could result in unrealistic predictors that show a peak-and-dip behavior. To solve this problem we developed techniques to detect the presence of peak-and-dip behavior and a new scheme based on Maximum a

  7. Preparation of "Constrained Geometry" Titanium Complexes of [1,2]Azasilinane Framework for Ethylene/1-Octene Copolymerization.

    PubMed

    Lee, Seul; Park, Seung Soo; Kim, Jin Gu; Kim, Chung Sol; Lee, Bun Yeoul

    2017-02-09

    The Me₂Si-bridged ansa-Cp/amido half-metallocene, [Me₂Si(η⁵-Me₄C₅)(N(t)Bu)]TiCl₂, termed a "constrained-geometry catalyst (CGC)", is a representative homogeneous Ziegler catalyst. CGC derivatives with the [1,2]azasilinane framework, in which the amide alkyl substituent is joined by the Si-bridge, were prepared, and the catalytic performances of these species was studied. Me₄C₅HSi(Me)(CH₂CH=CH₂)-NH(C(R)(R')CH=CH₂) (R, R' = H or methyl; Me₄C₅H = tetramethylcyclopentadienyl) was susceptible to ring closure metathesis (RCM) when treated with Schrock's Mo-catalyst to afford -Si(Me₄C₅H)(Me)CH₂CH=CHC(R)(R')NH- containing a six-membered ring framework. Using the precursors and the products of RCM, various CGC derivatives, i.e., [-Si(η⁵-Me₄C₅)(Me)CH₂CH=CHC(R)(H)N-]TiMe₂ (13, R = H; 15, R = Me), [-Si(η⁵-Me₄C₅)(Me)CH₂CH₂CH₂CH₂N]TiMe₂ (14), [(η⁵-Me₄C₅)Si(Me)(CH₂CH=CH₂)NCH₂CH=CH₂]TiMe₂ (16), [(η⁵-Me₄C₅)Si (Me)(CH=CH₂)NCH₂CH=CH₂]TiMe₂ (17), and [(η⁵-Me₄C₅)Si(Me)(CH₂CH₃)NCH₂CH₂CH₃]TiMe₂ (18), were prepared. The catalytic activity of the newly prepared complexes was lower than that of CGC when activated with [Ph₃C][B(C₆F₅)₄]/iBu₃Al. However, the catalytic activity of these species was improved by using tetrabutylaluminoxane ([iBu₂Al]₂O) instead of iBu₃Al and the activity of 14/[Ph₃C][B(C₆F₅)₄]/[iBu₂Al]₂O was comparable to that of CGC/[Ph₃C][B(C₆F₅)₄]/iBu₃Al (4.7 and 5.0 × 10⁶ g/mol-Ti, respectively). Advantageously, the newly prepared complexes produced higher molecular weight poly(ethylene-co-1-octene)s than CGC.

  8. Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

    SciTech Connect

    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.

  9. Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.

    PubMed

    Delcey, Mickaël G; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia

    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 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.

  10. Variation in DNA binding constants with a change in geometry of ternary copper(II) complexes with N2O donor Schiff base and cyanate or dicyanamide

    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.

  11. Two-dimensional (14)N HYSCORE spectroscopy of the coordination geometry of ligands in dimanganese di-μ-oxo mimics of the oxygen evolving complex of photosystem II.

    PubMed

    Chatterjee, Ruchira; Milikisiyants, Sergey; Lakshmi, K V

    2012-05-21

    We use two-dimensional hyperfine sublevel correlation (HYSCORE) spectroscopy to investigate the coordination geometry of the nitrogen ligands of biomimetic models of the oxygen-evolving complex of photosystem II. In the 2D HYSCORE spectroscopy study, [(bpy)2Mn(III)(μ-O)2Mn(IV)(bpy)2](ClO4)3 (bpy, 2,2'-bipyridine) (1) and [H2O(terpy)Mn(III)(μ-O)2Mn(IV)(terpy)OH2](NO3)3 (terpy = 2,2':6',2″-terpyridine) (2) exhibit electron-nuclear hyperfine interactions that depend on both the oxidation state of the manganese ion and the geometry of the nitrogen ligand. We observe four types of (14)N hyperfine interactions corresponding to the Mn(iii) and Mn(iv) ion of each mixed-valence complex and the equatorial and axial geometry of the ligand, respectively. The strongest and the weakest hyperfine interactions arise from the axial and equatorial ligands of the Mn(iii) ion, respectively. The hyperfine interactions of intermediate strength are due to the axial and equatorial ligands of the Mn(iv) ion. Based on the results of this study, we assign the location and ligand geometry of the Mn(iii) ion of the tetranuclear manganese-calcium-oxo cluster in the S2 state of photosystem II.

  12. Study of guided wave transmission through complex junction in sodium cooled reactor

    SciTech Connect

    Elie, Q.; Le Bourdais, F.; Jezzine, K.; Baronian, V.

    2015-07-01

    Ultrasonic guided wave techniques are seen as suitable candidates for the inspection of welded structures within sodium cooled fast reactors (SFR), as the long range propagation of guided waves without amplitude attenuation can overcome the accessibility problem due to the liquid sodium. In the context of the development of the Advanced Sodium Test Reactor for Industrial Demonstration (ASTRID), the French Atomic Commission (CEA) investigates non-destructive testing techniques based on guided wave propagation. In this work, guided wave NDT methods are applied to control the integrity of welds located in a junction-type structure welded to the main vessel. The method presented in this paper is based on the analysis of scattering matrices peculiar to each expected defect, and takes advantage of the multi-modal and dispersive characteristics of guided wave generation. In a simulation study, an algorithm developed using the CIVA software is presented. It permits selecting appropriate incident modes to optimize detection and identification of expected flawed configurations. In the second part of this paper, experimental results corresponding to a first validation step of the simulation results are presented. The goal of the experiments is to estimate the effectiveness of the incident mode selection in plates. The results show good agreement between experience and simulation. (authors)

  13. Progress Toward Affordable High Fidelity Combustion Simulations Using Filtered Density Functions for Hypersonic Flows in Complex Geometries

    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

  14. Advances in Multi-Sensor Scanning and Visualization of Complex Plants: the Utmost Case of a Reactor Building

    NASA Astrophysics Data System (ADS)

    Hullo, J.-F.; Thibault, G.; Boucheny, C.

    2015-02-01

    In a context of increased maintenance operations and workers generational renewal, a nuclear owner and operator like Electricité de France (EDF) is interested in the scaling up of tools and methods of "as-built virtual reality" for larger buildings and wider audiences. However, acquisition and sharing of as-built data on a large scale (large and complex multi-floored buildings) challenge current scientific and technical capacities. In this paper, we first present a state of the art of scanning tools and methods for industrial plants with very complex architecture. Then, we introduce the inner characteristics of the multi-sensor scanning and visualization of the interior of the most complex building of a power plant: a nuclear reactor building. We introduce several developments that made possible a first complete survey of such a large building, from acquisition, processing and fusion of multiple data sources (3D laser scans, total-station survey, RGB panoramic, 2D floor plans, 3D CAD as-built models). In addition, we present the concepts of a smart application developed for the painless exploration of the whole dataset. The goal of this application is to help professionals, unfamiliar with the manipulation of such datasets, to take into account spatial constraints induced by the building complexity while preparing maintenance operations. Finally, we discuss the main feedbacks of this large experiment, the remaining issues for the generalization of such large scale surveys and the future technical and scientific challenges in the field of industrial "virtual reality".

  15. Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

    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.

  16. Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

    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.

  17. Redox-controlled interconversion between trigonal prismatic and octahedral geometries in a monodithiolene tetracarbonyl complex of tungsten.

    PubMed

    Yan, Yong; Chandrasekaran, Perumalreddy; Mague, Joel T; DeBeer, Serena; Sproules, Stephen; Donahue, James P

    2012-01-02

    The tetracarbonyl compounds [W(mdt)(CO)(4)] (1) and [W(Me(2)pipdt)(CO)(4)] (2) both have dithiolene-type ligands (mdt(2-) = 1,2-dimethyl-1,2-dithiolate; Me(2)pipdt = 1,4-dimethylpiperazine-2,3-dithione) but different geometries, trigonal prismatic (TP) and octahedral, respectively. Structural data suggest an ene-1,2-dithiolate ligand description, hence a divalent tungsten ion, for 1 and a dithioketone ligand, hence W(0) oxidation state, for 2. Density functional theory (DFT) calculations on 1 show the highest occupied molecular orbital (HOMO) to be a strong W-dithiolene π bonding interaction and the lowest unoccupied molecular orbital (LUMO) its antibonding counterpart. The TP geometry is preferred because symmetry allowed mixing of these orbitals via a configuration interaction (CI) stabilizes this geometry over an octahedron. The TP geometry for 2 is disfavored because W-dithiolene π overlap is attenuated because of a lowering of the sulfur content and a raising of the energy of this ligand π orbital by the conjugated piperazine nitrogen atoms in the Me(2)pipdt ligand. A survey of the Cambridge Structural Database identifies other W(CO)(4) compounds with pseudo C(4v) disposition of CO ligands and suggests a d(4) electron count to be a probable common denominator. Reduction of 1 induces a geometry change to octahedral because the singly occupied molecular orbital (SOMO) is at lower energy in this geometry. The cyclic voltammogram of 1 in CH(2)Cl(2) reveals a reduction wave at -1.14 V (vs Fc(+)/Fc) with an unusual offset between the cathodic and the anodic peaks (ΔE(p)) of 0.130 V, which is followed by a second, reversible reduction wave at -1.36 V with ΔE(p) = 0.091 V. The larger ΔE(p) observed for the first reduction is evidence of the trigonal prism-to-octahedron geometry change attending this process. Tungsten L(1)-edge X-ray absorption (XAS) data indicate a higher metal oxidation state in 1 than 2. Electron paramagnetic resonance data for [1](-) and [2

  18. Advanced Test Reactor Complex Facilities Radioactive Waste Management Basis and DOE Manual 435.1-1 Compliance Tables

    SciTech Connect

    Lisa Harvego; Brion Bennett

    2011-11-01

    U.S. Department of Energy Order 435.1, 'Radioactive Waste Management,' along with its associated manual and guidance, requires development and maintenance of a radioactive waste management basis for each radioactive waste management facility, operation, and activity. This document presents a radioactive waste management basis for Idaho National Laboratory's Advanced Test Reactor Complex facilities that manage radioactive waste. The radioactive waste management basis for a facility comprises existing laboratory-wide and facility-specific documents. U.S. Department of Energy Manual 435.1-1, 'Radioactive Waste Management Manual,' facility compliance tables also are presented for the facilities. The tables serve as a tool to develop the radioactive waste management basis.

  19. Experimental Approach for the Uncertainty Assessment of 3D Complex Geometry Dimensional Measurements Using Computed Tomography at the mm and Sub-mm Scales.

    PubMed

    Jiménez, Roberto; Torralba, Marta; Yagüe-Fabra, José A; Ontiveros, Sinué; Tosello, Guido

    2017-05-16

    The dimensional verification of miniaturized components with 3D complex geometries is particularly challenging. Computed Tomography (CT) can represent a suitable alternative solution to micro metrology tools based on optical and tactile techniques. However, the establishment of CT systems' traceability when measuring 3D complex geometries is still an open issue. In this work, an alternative method for the measurement uncertainty assessment of 3D complex geometries by using CT is presented. The method is based on the micro-CT system Maximum Permissible Error (MPE) estimation, determined experimentally by using several calibrated reference artefacts. The main advantage of the presented method is that a previous calibration of the component by a more accurate Coordinate Measuring System (CMS) is not needed. In fact, such CMS would still hold all the typical limitations of optical and tactile techniques, particularly when measuring miniaturized components with complex 3D geometries and their inability to measure inner parts. To validate the presented method, the most accepted standard currently available for CT sensors, the Verein Deutscher Ingenieure/Verband Deutscher Elektrotechniker (VDI/VDE) guideline 2630-2.1 is applied. Considering the high number of influence factors in CT and their impact on the measuring result, two different techniques for surface extraction are also considered to obtain a realistic determination of the influence of data processing on uncertainty. The uncertainty assessment of a workpiece used for micro mechanical material testing is firstly used to confirm the method, due to its feasible calibration by an optical CMS. Secondly, the measurement of a miniaturized dental file with 3D complex geometry is carried out. The estimated uncertainties are eventually compared with the component's calibration and the micro manufacturing tolerances to demonstrate the suitability of the presented CT calibration procedure. The 2U/T ratios resulting from the

  20. Experimental Approach for the Uncertainty Assessment of 3D Complex Geometry Dimensional Measurements Using Computed Tomography at the mm and Sub-mm Scales

    PubMed Central

    Jiménez, Roberto; Torralba, Marta; Yagüe-Fabra, José A.; Ontiveros, Sinué; Tosello, Guido

    2017-01-01

    The dimensional verification of miniaturized components with 3D complex geometries is particularly challenging. Computed Tomography (CT) can represent a suitable alternative solution to micro metrology tools based on optical and tactile techniques. However, the establishment of CT systems’ traceability when measuring 3D complex geometries is still an open issue. In this work, an alternative method for the measurement uncertainty assessment of 3D complex geometries by using CT is presented. The method is based on the micro-CT system Maximum Permissible Error (MPE) estimation, determined experimentally by using several calibrated reference artefacts. The main advantage of the presented method is that a previous calibration of the component by a more accurate Coordinate Measuring System (CMS) is not needed. In fact, such CMS would still hold all the typical limitations of optical and tactile techniques, particularly when measuring miniaturized components with complex 3D geometries and their inability to measure inner parts. To validate the presented method, the most accepted standard currently available for CT sensors, the Verein Deutscher Ingenieure/Verband Deutscher Elektrotechniker (VDI/VDE) guideline 2630-2.1 is applied. Considering the high number of influence factors in CT and their impact on the measuring result, two different techniques for surface extraction are also considered to obtain a realistic determination of the influence of data processing on uncertainty. The uncertainty assessment of a workpiece used for micro mechanical material testing is firstly used to confirm the method, due to its feasible calibration by an optical CMS. Secondly, the measurement of a miniaturized dental file with 3D complex geometry is carried out. The estimated uncertainties are eventually compared with the component’s calibration and the micro manufacturing tolerances to demonstrate the suitability of the presented CT calibration procedure. The 2U/T ratios resulting from

  1. Developments in special geometry

    NASA Astrophysics Data System (ADS)

    Mohaupt, Thomas; Vaughan, Owen

    2012-02-01

    We review the special geometry of Script N = 2 supersymmetric vector and hypermultiplets with emphasis on recent developments and applications. A new formulation of the local c-map based on the Hesse potential and special real coordinates is presented. Other recent developments include the Euclidean version of special geometry, and generalizations of special geometry to non-supersymmetric theories. As applications we disucss the proof that the local r-map and c-map preserve geodesic completeness, and the construction of four- and five-dimensional static solutions through dimensional reduction over time. The shared features of the real, complex and quaternionic version of special geometry are stressed throughout.

  2. The Buoyant Filter Bioreactor: a high-rate anaerobic reactor for complex wastewater--process dynamics with dairy effluent.

    PubMed

    Haridas, Ajit; Suresh, S; Chitra, K R; Manilal, V B

    2005-03-01

    A novel high-rate anaerobic reactor, called "Buoyant Filter Bioreactor" (BFBR), has been developed for treating lipid-rich complex wastewater. The BFBR is able to decouple the biomass and insoluble COD retention time from the hydraulic retention time by means of a granular filter bed made of buoyant polystyrene beads. Filter clogging is prevented by an automatic backwash driven by biogas release, which fluidizes the granular filter bed in a downward direction. During filter backwash, the solids captured in the filter are reintroduced into the reaction zone of the reactor. The reaction zone is provided with a mixing system, which is independent of the hydraulic retention time. The performance of a laboratory-scale BFBR was studied for the treatment of dairy effluent, chosen as a model complex wastewater. The dairy effluent was not pre-treated for fat removal. The BFBR was operated over 400 d and showed greater than 85% COD removal at 10 kg COD/(m3/d). The COD conversion to methane in the BFBR was essentially complete. The BFBR performance improved with age, and with feed containing 3200 mg COD/l, the treated effluent had 120 mg COD/l and no turbidity. The hold-up of degradable biosolids, including scum, inside the BFBR was estimated using starvation tests. When load is increased, scum accumulates inside the BFBR and then decays after undergoing change from hydrophobic to hydrophilic. This is explained as the accumulation of fat solids, its conversion to insoluble long chain fatty acids and its further solubilization and degradation.

  3. REACTOR PHYSICS MODELING OF SPENT NUCLEAR RESEARCH REACTOR FUEL FOR SNM ATTRIBUTION AND NUCLEAR FORENSICS

    SciTech Connect

    Sternat, M.; Beals, D.; Webb, R.; Nichols, T.

    2010-06-09

    Nuclear research reactors are the least safeguarded type of reactor; in some cases this may be attributed to low risk and in most cases it is due to difficulty from dynamic operation. Research reactors vary greatly in size, fuel type, enrichment, power and burnup providing a significant challenge to any standardized safeguard system. If a whole fuel assembly was interdicted, based on geometry and other traditional forensics work, one could identify the material's origin fairly accurately. If the material has been dispersed or reprocessed, in-depth reactor physics models may be used to help with the identification. Should there be a need to attribute research reactor fuel material, the Savannah River National Laboratory would perform radiochemical analysis of samples of the material as well as other non-destructive measurements. In depth reactor physics modeling would then be performed to compare to these measured results in an attempt to associate the measured results with various reactor parameters. Several reactor physics codes are being used and considered for this purpose, including: MONTEBURNS/ORIGEN/MCNP5, CINDER/MCNPX and WIMS. In attempt to identify reactor characteristics, such as time since shutdown, burnup, or power, various isotopes are used. Complexities arise when the inherent assumptions embedded in different reactor physics codes handle the isotopes differently and may quantify them to different levels of accuracy. A technical approach to modeling spent research reactor fuel begins at the assembly level upon acquiring detailed information of the reactor to be modeled. A single assembly is run using periodic boundary conditions to simulate an infinite lattice which may be repeatedly burned to produce input fuel isotopic vectors of various burnups for a core level model. A core level model will then be constructed using the assembly level results as inputs for the specific fuel shuffling pattern in an attempt to establish an equilibrium cycle. The

  4. Gamma geometry dependency of efficiency functions in the 4πβ-γ coincidence measurements of complex decaying nuclides.

    PubMed

    Kawada, Y; Yunoki, A; Yamada, T; Hino, Y

    2014-05-01

    In order to clarify the γ-efficiency dependency of 4πβ-γ efficiency functions, a series of 4πβ-γ efficiency extrapolation measurements of a (134)Cs source were carried out for a wide variety of γ-geometries using a 4πβ(PS)-4πγ detector configuration. As the source is situated in the plastic scintillator (PS) β-detector, the γ-efficiency of the system can be readily changed by extracting the β-detector from the well-hole in a series of stages. For data acquisition and analyses, a list-mode two-parameter data acquisition system was employed. The forms of the extrapolation curves were monitored with decreasing γ-geometry, eventually exhibiting a similar behavior to those obtained in a usual 4πβ-γ coincidence counting system. The experimental results and considerations suggested that the γ-geometry dependency of the efficiency functions were due to summing effects in the γ-channel, and some qualitative remarks on the form of the extrapolation functions are given.

  5. Point Kernel Code System for Neutron and Gamma-Ray Shielding Calculations in Complex Geometry, Including a Graphical User Interface.

    SciTech Connect

    SUBBAIAH, K. V.

    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 off 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.

  6. Kinematics of the Chugach metamorphic complex, southern Alaska: Plate geometry in the north Pacific margin during the Late Cretaceous to Eocene

    NASA Astrophysics Data System (ADS)

    Scharman, Mitchell R.; Pavlis, Terry L.

    2012-08-01

    The Paleogene plate geometry of the north Pacific margin is poorly constrained because all of the plates involved, except the trailing Pacific plate, have been subducted. However, the kinematic history of the Chugach metamorphic complex in southern Alaska constrains plate configurations because of its link to ridge-subduction. We synthesize recent regional mapping of the complex, finite strain data, and geochronology to show that progressive deformation records the Paleogene triple junction interaction occurred over a period of less than 2 m.y. across ˜350 km of the margin. We document that 140-190 km of distributed dextral shear occurred across the complex during the latest phase of deformation in the complex. This analysis suggests dextral motion of at least 70-95 mm/yr which can account for most, or all, of the margin parallel plate motion during a brief period of the Eocene. We use these results to compare and evaluate possible plate configurations based on older and newer plate motion models. Using modern plate motion models it is difficult to reconcile a Kula-Farallon ridge-subduction model with the available data, but our preferred plate geometry model involving a Kula-Resurrection ridge provides a reasonable explanation for our observations.

  7. Behavior of the potential antitumor V(IV)O complexes formed by flavonoid ligands. 1. Coordination modes and geometry in solution and at the physiological pH.

    PubMed

    Sanna, Daniele; Ugone, Valeria; Lubinu, Giuseppe; Micera, Giovanni; Garribba, Eugenio

    2014-11-01

    The coordination modes and geometry assumed in solution by the potent antitumor oxidovanadium(IV) complexes formed by different flavonoids were studied by spectroscopic (Electron Paramagnetic Resonance, EPR) and computational (Density Functional Theory, DFT) methods. A series of bidentate flavonoid ligands (L) with increasing structural complexity was examined, which can involve (CO, O(-)) donors and formation of five- and six-membered chelate rings, or (O(-), O(-)) donors and five-membered chelate rings. The geometry corresponding to these coordination modes can be penta-coordinated, [VOL2], or cis-octahedral, cis-[VOL2(H2O)]. The results show that, at physiological pH, ligands provided with (CO, O(-)) donor set yield cis-octahedral species with "maltol-like" coordination when five-membered chelate rings are formed (as with 3-hydroxyflavone), while penta-coordinated structures with "acetylacetone-like" coordination are preferred when the chelate rings are six-membered (as with chrysin). When both the binding modes are possible, as with morin, the "acetylacetone-like" coordination is observed. For the ligands containing a catecholic donor set, such as 7,8-dihydroxyflavone, baicalein, fisetin, quercetin and rutin, the formation of square pyramidal complexes with (O(-), O(-)) "catechol-like" coordination and five-membered chelate rings is preferred at physiological pH. The determination of the different coordination modes and geometry is important to define the biotransformation in the blood and the interaction of these complexes with the biological membranes. Copyright © 2014 Elsevier Inc. All rights reserved.

  8. Emergent Hyperbolic Network Geometry

    NASA Astrophysics Data System (ADS)

    Bianconi, Ginestra; Rahmede, Christoph

    2017-02-01

    A large variety of interacting complex systems are characterized by interactions occurring between more than two nodes. These systems are described by simplicial complexes. Simplicial complexes are formed by simplices (nodes, links, triangles, tetrahedra etc.) that have a natural geometric interpretation. As such simplicial complexes are widely used in quantum gravity approaches that involve a discretization of spacetime. Here, by extending our knowledge of growing complex networks to growing simplicial complexes we investigate the nature of the emergent geometry of complex networks and explore whether this geometry is hyperbolic. Specifically we show that an hyperbolic network geometry emerges spontaneously from models of growing simplicial complexes that are purely combinatorial. The statistical and geometrical properties of the growing simplicial complexes strongly depend on their dimensionality and display the major universal properties of real complex networks (scale-free degree distribution, small-world and communities) at the same time. Interestingly, when the network dynamics includes an heterogeneous fitness of the faces, the growing simplicial complex can undergo phase transitions that are reflected by relevant changes in the network geometry.

  9. Emergent Hyperbolic Network Geometry.

    PubMed

    Bianconi, Ginestra; Rahmede, Christoph

    2017-02-07

    A large variety of interacting complex systems are characterized by interactions occurring between more than two nodes. These systems are described by simplicial complexes. Simplicial complexes are formed by simplices (nodes, links, triangles, tetrahedra etc.) that have a natural geometric interpretation. As such simplicial complexes are widely used in quantum gravity approaches that involve a discretization of spacetime. Here, by extending our knowledge of growing complex networks to growing simplicial complexes we investigate the nature of the emergent geometry of complex networks and explore whether this geometry is hyperbolic. Specifically we show that an hyperbolic network geometry emerges spontaneously from models of growing simplicial complexes that are purely combinatorial. The statistical and geometrical properties of the growing simplicial complexes strongly depend on their dimensionality and display the major universal properties of real complex networks (scale-free degree distribution, small-world and communities) at the same time. Interestingly, when the network dynamics includes an heterogeneous fitness of the faces, the growing simplicial complex can undergo phase transitions that are reflected by relevant changes in the network geometry.

  10. Emergent Hyperbolic Network Geometry

    PubMed Central

    Bianconi, Ginestra; Rahmede, Christoph

    2017-01-01

    A large variety of interacting complex systems are characterized by interactions occurring between more than two nodes. These systems are described by simplicial complexes. Simplicial complexes are formed by simplices (nodes, links, triangles, tetrahedra etc.) that have a natural geometric interpretation. As such simplicial complexes are widely used in quantum gravity approaches that involve a discretization of spacetime. Here, by extending our knowledge of growing complex networks to growing simplicial complexes we investigate the nature of the emergent geometry of complex networks and explore whether this geometry is hyperbolic. Specifically we show that an hyperbolic network geometry emerges spontaneously from models of growing simplicial complexes that are purely combinatorial. The statistical and geometrical properties of the growing simplicial complexes strongly depend on their dimensionality and display the major universal properties of real complex networks (scale-free degree distribution, small-world and communities) at the same time. Interestingly, when the network dynamics includes an heterogeneous fitness of the faces, the growing simplicial complex can undergo phase transitions that are reflected by relevant changes in the network geometry. PMID:28167818

  11. Process Knowledge Summary Report for Advanced Test Reactor Complex Contact-Handled Transuranic Waste Drum TRA010029

    SciTech Connect

    B. R. Adams; R. P. Grant; P. R. Smith; J. L. Weisgerber

    2013-09-01

    This Process Knowledge Summary Report summarizes information collected to satisfy the transportation and waste acceptance requirements for the transfer of one drum containing contact-handled transuranic (TRU) actinide standards generated by the Idaho National Laboratory at the Advanced Test Reactor (ATR) Complex to the Advanced Mixed Waste Treatment Project (AMWTP) for storage and subsequent shipment to the Waste Isolation Pilot Plant for final disposal. The drum (i.e., Integrated Waste Tracking System Bar Code Number TRA010029) is currently stored at the Materials and Fuels Complex. The information collected includes documentation that addresses the requirements for AMWTP and applicable sections of their Resource Conservation and Recovery Act permits for receipt and disposal of this TRU waste generated from ATR. This Process Knowledge Summary Report includes information regarding, but not limited to, the generation process, the physical form, radiological characteristics, and chemical contaminants of the TRU waste, prohibited items, and packaging configuration. This report, along with the referenced supporting documents, will create a defensible and auditable record for this TRU waste originating from ATR.

  12. Microcrystalline thin-film solar cell deposition on moving substrates using a linear VHF-PECVD reactor and a cross-flow geometry

    NASA Astrophysics Data System (ADS)

    Flikweert, A. J.; Zimmermann, T.; Merdzhanova, T.; Weigand, D.; Appenzeller, W.; Gordijn, A.

    2012-01-01

    A concept for high-rate plasma deposition (PECVD) of hydrogenated microcrystalline silicon on moving substrates (dynamic deposition) is developed and evaluated. The chamber allows for substrates up to a size of 40 × 40 cm2. The deposition plasma is sustained between linear VHF electrodes (60 MHz) and a moving substrate. Due to the gas flow geometry and the high degree of source gas depletion, from the carrier's point of view the silane concentration varies when passing the electrodes. This is known to lead to different growth conditions which can induce transitions from microcrystalline to amorphous growth. The effect of different silane concentrations is simulated at a standard RF showerhead electrode by intentionally varying the silane concentration during deposition in static mode. This variation may decrease the layer quality of microcrystalline silicon, due to a shift of the crystallinity away from the optimum. However, adapting the input silane concentration, state-of-the-art solar cells are obtained. Microcrystalline cells (ZnO : Al/Ag back contacts) produced by the linear VHF plasma sources show an efficiency of 7.9% and 6.6% for depositions in static and dynamic mode, respectively.

  13. Optimizing a neutron-beam focusing device for the direct geometry time-of-flight spectrometer TOFTOF at the FRM II reactor source

    NASA Astrophysics Data System (ADS)

    Rasmussen, N. G.; Simeoni, G. G.; Lefmann, K.

    2016-04-01

    A dedicated beam-focusing device has been designed for the direct geometry thermal-cold neutron time-of-flight spectrometer TOFTOF at the neutron facility FRM II (Garching, Germany). The prototype, based on the compressed Archimedes' mirror concept, benefits from the adaptive-optics technology (adjustable supermirror curvature) and the compact size (only 0.5 m long). We have simulated the neutron transport across the entire guide system. We present a detailed computer characterization of the existing device, along with the study of the factors mostly influencing the future improvement. We have optimized the simulated prototype as a function of the neutron wavelength, accounting also for all relevant features of a real instrument like the non-reflecting side edges. The results confirm the ;chromatic; displacement of the focal point (flux density maximum) at fixed supermirror curvature, and the ability of a variable curvature to keep the focal point at the sample position. Our simulations are in excellent agreement with theoretical predictions and the experimentally measured beam profile. With respect to the possibility of a further upgrade, we find that supermirror coatings with m-values higher than 3.5 would have only marginal influence on the optimal behaviour, whereas comparable spectrometers could take advantage of longer focusing segments, with particular impact for the thermal region of the neutron spectrum.

  14. Geometries of H2S⋯MI (M = Cu, Ag, Au) complexes studied by rotational spectroscopy: The effect of the metal atom

    NASA Astrophysics Data System (ADS)

    Medcraft, Chris; Bittner, Dror M.; Tew, David P.; Walker, Nicholas R.; Legon, Anthony C.

    2016-11-01

    Complexes formed between H2S and each of CuI, AgI, and AuI have been isolated and structurally characterised in the gas phase. The H2S⋯ MI complexes (where M is the metal atom) are generated through laser vaporisation of a metal rod in the presence of a low concentration of H2S and CF3I in a buffer gas of argon undergoing supersonic expansion. The microwave spectra of six isotopologues of each of H2S⋯ CuI , H2S⋯ AgI and three isotopologues of H2S⋯ AuI have been measured by chirped-pulse Fourier transform microwave spectroscopy. The spectra are interpreted to determine geometries for the complexes and to establish the values of structural parameters. The complexes have Cs symmetry at equilibrium and have a pyramidal configuration about the sulfur atom. The local C2 axis of the hydrogen sulfide molecule intersects the linear axis defined by the three heavy atoms at an angle, ϕ = 75.00(47)° for M = Cu, ϕ = 78.43(76)° for M = Ag, and ϕ = 71.587(13)° for M = Au. The trend in the molecular geometries is consistent with significant relativistic effects in the gold-containing complex. The force constant describing the interaction between the H2S and MI sub-units is determined from the measured centrifugal distortion constant, ΔJ, of each complex. Nuclear quadrupole coupling constants, χa a(M) and χa a(I) (where M denotes the metal atom), are determined for H2S⋯ CuI and H2S⋯ AuI for the first time.

  15. Density stratification in an estuary with complex geometry: Driving processes and relationship to hypoxia on monthly to inter-annual timescales

    NASA Astrophysics Data System (ADS)

    Codiga, Daniel L.

    2012-12-01

    The density field in Narragansett Bay (NB), a northeast U.S. estuary with complex geometry that suffers hypoxia, is described and related to driving factors using monthly means from time series observations at 9 sites during late spring to early fall 2001-2009. Stratification (deep-shallow density difference) is dominated by salinity and strongest (4-7 kg m-3 in late spring) near rivers in the north and east. Shallow horizontal density gradients are about 0.2 kg m-3 km-1; deep densities have minor spatial and seasonal variations. Geographic structure in density, and its inter-annual anomalies, is weaker than expected based on the complex geometry and large size relative to the internal deformation radius. Inter-annual variability is primarily driven by river flow and weakly influenced by winds, contrasting nearby systems (Chesapeake Bay, Long Island Sound), likely due to reduced fetch and/or unfavorable alignment with prevailing winds. Stratification response to river flow follows 2/3 power scaling despite that the theory omits important NB attributes (complex geometry, depth-varying horizontal gradients). Contrasting other systems (Delaware Bay, San Francisco Bay), horizontal gradients are at least as responsive to river forcing as theoretical 1/3 power scaling; depth-dependent horizontal gradients or finite basin constraint of intrusion length may be responsible. Bay-wide inter-annual variations in seasonal hypoxia correlate with late spring stratification, though stratification peaks in the north and east with hypoxia most severe in the north and west. Long-term response of stratification, and thus its role in hypoxia, to climate-driven increases in river flow and temperatures will be dominated by the former.

  16. Single-ion magnetism in seven-coordinate Yb(III) complexes with distorted D5h coordination geometry.

    PubMed

    Wu, Dong-Qing; Shao, Dong; Wei, Xiao-Qin; Shen, Fu-Xing; Shi, Le; Zhang, Yi-Quan; Wang, Xin-Yi

    2017-09-18

    Two seven-coordinate compounds with pentagonal bipyramidal Yb(III) centers, namely, [Yb(H3Bmshp)(DMF)2Cl2]·DMF·1.5H2O (1) and [Yb(H3Bmshp)(DMF)2Cl2]·H4Bmshp (2) (H4Bmshp = (2,6-bis[(3-methoxysalicylidene)hydrazinecarbonyl]-pyridine)) were synthesized by changing the molar ratio of reactants in DMF. The structures of compounds 1 and 2 are very similar, except for the existence of different lattice molecules: one DMF and one and a half water molecules in 1, and one neutral uncoordinated ligand in 2. The coordination geometries of both the pentagonal bipyramidal Yb(III) centers (YbCl2N1O4) in compounds 1 and 2 are also very similar with only slight differences. Magnetic data analyses revealed that the subtle structure variations result in remarkable different slow magnetic relaxation properties of compounds 1 and 2. To further understand their magnetic behaviors, ab initio calculations were performed for both compounds 1 and 2. The calculated results indicate that the magnetic anisotropies of compounds 1 and 2 are significantly different: easy-plane magnetic anisotropy for 1 and easy-axis magnetic anisotropy for 2. To the best of our knowledge, these compounds are the first Yb(III)-based SIMs of pentagonal bipyramidal geometry.

  17. Geometry matters: inverse cytotoxic relationship for cis/trans-Ru(ii) polypyridyl complexes from cis/trans-[PtCl2(NH3)2].

    PubMed

    Wachter, Erin; Zamora, Ana; Heidary, David K; Ruiz, José; Glazer, Edith C

    2016-08-09

    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.

  18. Granular flow in pebble bed reactors: Dust generation and scaling

    SciTech Connect

    Rycroft, C. H.; Lind, T.; Guentay, S.; Dehbi, A.

    2012-07-01

    In experimental prototypes of pebble bed reactors, significant quantities of graphite dust have been observed due to rubbing between pebbles as they flow through the core. At the high temperatures and pressures in these reactors, little data is available to understand the frictional properties of the pebble surfaces, and as a result, the Paul Scherrer Institut (Switzerland) proposes a conceptual design of a scaled-down version of a pebble bed reactor to investigate this issue in detail. In this paper, simulations of granular flow in pebble bed reactors using the discrete-element method are presented. Simulations in the full geometry (using 440,000 pebbles) are compared to those in geometries scaled down by 3:1 and 6:1. The simulations show complex behavior due to discrete pebble packing effects, meaning that pebble flow and dust generation in a scaled-down facility may be significantly different. The differences between velocity profiles, packing geometry, and pebble wear at the different scales are discussed. The results can aid in the design of the prototypical facility to more accurately reproduce the flow in a full-size reactor. (authors)

  19. Imaging the complex geometry of a magma reservoir using FEM-based linear inverse modeling of InSAR data: application to Rabaul Caldera, Papua New Guinea

    NASA Astrophysics Data System (ADS)

    Ronchin, Erika; Masterlark, Timothy; Dawson, John; Saunders, Steve; Martì Molist, Joan

    2017-06-01

    We test an innovative inversion scheme using Green's functions from an array of pressure sources embedded in finite-element method (FEM) models to image, without assuming an a-priori geometry, the composite and complex shape of a volcano deformation source. We invert interferometric synthetic aperture radar (InSAR) data to estimate the pressurization and shape of the magma reservoir of Rabaul caldera, Papua New Guinea. The results image the extended shallow magmatic system responsible for a broad and long-term subsidence of the caldera between 2007 February and 2010 December. Elastic FEM solutions are integrated into the regularized linear inversion of InSAR data of volcano surface displacements in order to obtain a 3-D image of the source of deformation. The Green's function matrix is constructed from a library of forward line-of-sight displacement solutions for a grid of cubic elementary deformation sources. Each source is sequentially generated by removing the corresponding cubic elements from a common meshed domain and simulating the injection of a fluid mass flux into the cavity, which results in a pressurization and volumetric change of the fluid-filled cavity. The use of a single mesh for the generation of all FEM models avoids the computationally expensive process of non-linear inversion and remeshing a variable geometry domain. Without assuming an a-priori source geometry other than the configuration of the 3-D grid that generates the library of Green's functions, the geodetic data dictate the geometry of the magma reservoir as a 3-D distribution of pressure (or flux of magma) within the source array. The inversion of InSAR data of Rabaul caldera shows a distribution of interconnected sources forming an amorphous, shallow magmatic system elongated under two opposite sides of the caldera. The marginal areas at the sides of the imaged magmatic system are the possible feeding reservoirs of the ongoing Tavurvur volcano eruption of andesitic products on the

  20. Generalized Kähler Geometry

    NASA Astrophysics Data System (ADS)

    Gualtieri, Marco

    2014-10-01

    Generalized Kähler geometry is the natural analogue of Kähler geometry, in the context of generalized complex geometry. Just as we may require a complex structure to be compatible with a Riemannian metric in a way which gives rise to a symplectic form, we may require a generalized complex structure to be compatible with a metric so that it defines a second generalized complex structure. We prove that generalized Kähler geometry is equivalent to the bi-Hermitian geometry on the target of a 2-dimensional sigma model with (2, 2) supersymmetry. We also prove the existence of natural holomorphic Courant algebroids for each of the underlying complex structures, and that these split into a sum of transverse holomorphic Dirac structures. Finally, we explore the analogy between pre-quantum line bundles and gerbes in the context of generalized Kähler geometry.

  1. Role of coordination geometry in dictating the barrier to hydride migration in d6 square-pyramidal iridium and rhodium pincer complexes.

    PubMed

    Findlater, Michael; Cartwright-Sykes, Alison; White, Peter S; Schauer, Cynthia K; Brookhart, Maurice

    2011-08-10

    Syntheses of the olefin hydride complexes [(POCOP)M(H)(olefin)][BAr(f)(4)] (6a-M, M = Ir or Rh, olefin = C(2)H(4); 6b-M, M = Ir or Rh, olefin = C(3)H(6); POCOP = 2,6-bis(di-tert-butylphosphinito)benzene; BAr(f) = tetrakis(3,5-trifluoromethylphenyl)borate) are reported. A single-crystal X-ray structure determination of 6b-Ir shows a square-pyramidal coordination geometry for Ir, with the hydride ligand occupying the apical position. Dynamic NMR techniques were used to characterize these complexes. The rates of site exchange between the hydride and the olefinic hydrogens yielded ΔG(++) = 15.6 (6a-Ir), 16.8 (6b-Ir), 12.0 (6a-Rh), and 13.7 (6b-Rh) kcal/mol. The NMR exchange data also established that hydride migration in the propylene complexes yields exclusively the primary alkyl intermediate arising from 1,2-insertion. Unexpectedly, no averaging of the top and bottom faces of the square-pyramidal complexes is observed in the NMR spectra at high temperatures, indicating that the barrier for facial equilibration is >20 kcal/mol for both the Ir and Rh complexes. A DFT computational study was used to characterize the free energy surface for the hydride migration reactions. The classical terminal hydride complexes, [M(POCOP)(olefin)H](+), are calculated to be the global minima for both Rh and Ir, in accord with experimental results. In both the Rh ethylene and propylene complexes, the transition state for hydride migration (TS1) to form the agostic species is higher on the energy surface than the transition state for in-place rotation of the coordinated C-H bond (TS2), while for Ir, TS2 is the high point on the energy surface. Therefore, only for the case of the Rh complexes is the NMR exchange rate a direct measure of the hydride migration barrier. The trends in the experimental barriers as a function of M and olefin are in good agreement with the trends in the calculated exchange barriers. The calculated barriers for the hydride migration reaction in the Rh complexes

  2. Mo and W dihalide complexes with uncommon trigonal-prismatic geometry imposed by the linear tetraphosphine ancillary ligand and their reactivities toward diazoalkanes.

    PubMed

    Seino, Hidetake; Watanabe, Daisuke; Ohnishi, Takeshi; Arita, Chirima; Mizobe, Yasushi

    2007-06-11

    New Mo and W tetraphosphine-dihalide complexes [MX2(kappa4-P4)] (2, MX=MoCl, MoBr, WBr; P4=meso-o-C6H4(PPhCH2CH2PPh2)2) with uncommon trigonal-prismatic geometries have been prepared. Treatment of ethyl diazoacetate with 2 (MX=MoCl) resulted in catalytic carbenoid-group coupling to give diethyl maleate and fumarate, whereas reactions of 2 with trimethylsilyldiazoalkane formed the diazoalkane complexes trans-[MX(NN=CHSiMe3)-(kappa4-P4)]+ (3+) and cis,mer-[MoCl2(NN=CHSiMe3)(kappa3-P4)]. The molecular structures of 2 (MX=MoCl) and 3[PF6] (MX=WBr) were crystallographically determined.

  3. Heme-Copper/Dioxygen Complexes: Towards Understanding Ligand-Environmental Effects on Coordination Geometry, Electronic Structure and Reactivity

    PubMed Central

    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

  4. Heme-copper-dioxygen complexes: toward understanding ligand-environmental effects on the coordination geometry, electronic structure, and reactivity.

    PubMed

    Halime, Zakaria; Kieber-Emmons, Matthew T; Qayyum, Munzarin F; Mondal, Biplab; Gandhi, Thirumanavelan; Puiu, Simona C; Chufán, Eduardo E; Sarjeant, Amy A N; Hodgson, Keith O; Hedman, Britt; Solomon, Edward I; Karlin, Kenneth D

    2010-04-19

    The nature of the ligand is an important aspect of controlling the structure and reactivity in coordination chemistry. In connection with our study of heme-copper-oxygen reactivity relevant to cytochrome c oxidase dioxygen-reduction chemistry, we compare the molecular and electronic structures of two high-spin heme-peroxo-copper [Fe(III)O(2)(2-)Cu(II)](+) complexes containing N(4) tetradentate (1) or N(3) tridentate (2) copper ligands. Combining previously reported and new resonance Raman and EXAFS data coupled to density functional theory calculations, we report a geometric structure and more complete electronic description of the high-spin heme-peroxo-copper complexes 1 and 2, which establish mu-(O(2)(2-)) side-on to the Fe(III) and end-on to Cu(II) (mu-eta(2):eta(1)) binding for the complex 1 but side-on/side-on (mu-eta(2):eta(2)) mu-peroxo coordination for the complex 2. We also compare and summarize the differences and similarities of these two complexes in their reactivity toward CO, PPh(3), acid, and phenols. The comparison of a new X-ray structure of mu-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 mu-oxo complexes ( angleFe-O-Cu = 178.2 degrees in 1a and angleFe-O-Cu = 149.5 degrees in 2a). The reaction of 2 with 1 equiv of an exogenous nitrogen-donor axial base leads to the formation of a distinctive low-temperature-stable, low-spin heme-dioxygen-copper complex (2b), but under the same conditions, the addition of an axial base to 1 leads to the dissociation of the heme-peroxo-copper assembly and the release of O(2). 2b reacts with phenols performing H-atom (e(-) + H(+)) abstraction resulting in O-O bond cleavage and the formation of high-valent ferryl [Fe(IV)=O] complex (2c). The nature of 2c was confirmed by a comparison of its spectroscopic features and reactivity with those of an independently prepared

  5. 2012 Annual Industrial Wastewater Reuse Report for the Idaho National Laboratory Site's Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    Mike Lewis

    2013-02-01

    This report describes conditions, as required by the state of Idaho Industrial Wastewater Reuse Permit (#LA 000161 01, Modification B), for the wastewater land application site at the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Pond from November 1, 2011 through October 31, 2012. The report contains the following information: Facility and system description Permit required effluent monitoring data and loading rates Groundwater monitoring data Status of compliance activities Noncompliance issues Discussion of the facility’s environmental impacts During the 2012 permit year, approximately 183 million gallons of wastewater were discharged to the Cold Waste Pond. This is well below the maximum annual permit limit of 375 million gallons. As shown by the groundwater sampling data, sulfate and total dissolved solids concentrations are highest near the Cold Waste Pond and decrease rapidly as the distance from the Cold Waste Pond increases. Although concentrations of sulfate and total dissolved solids are elevated near the Cold Waste Pond, both parameters were below the Ground Water Quality Rule Secondary Constituent Standards in the down gradient monitoring wells.

  6. 2011 Annual Industrial Wastewater Reuse Report for the Idaho National Laboratory Site's Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    Mike Lewis

    2012-02-01

    This report describes conditions, as required by the state of Idaho Industrial Wastewater Reuse Permit (LA 000161 01, Modification B), for the wastewater land application site at the Idaho National Laboratory Site's Advanced Test Reactor Complex Cold Waste Pond from November 1, 2010 through October 31, 2011. The report contains the following information: Facility and system description Permit required effluent monitoring data and loading rates Groundwater monitoring data Status of compliance activities Noncompliance and other issues Discussion of the facility's environmental impacts During the 2011 permit year, approximately 166 million gallons of wastewater were discharged to the Cold Waste Pond. This is well below the maximum annual permit limit of 375 million gallons. As shown by the groundwater sampling data, sulfate and total dissolved solids concentrations are highest near the Cold Waste Pond and decrease rapidly as the distance from the Cold Waste Pond increases. Although concentrations of sulfate and total dissolved solids are elevated near the Cold Waste Pond, both parameters were below the Ground Water Quality Rule Secondary Constituent Standards in the down gradient monitoring wells.

  7. Complex and chaotic oscillations in a model for the catalytic hydrogen peroxide decomposition under open reactor conditions.

    PubMed

    Schmitz, Guy; Kolar-Anić, Ljiljana; Anić, Slobodan; Grozdić, Tomislav; Vukojević, Vladana

    2006-08-31

    Numerous periodic and aperiodic dynamic states obtained in a model for hydrogen peroxide decomposition in the presence of iodate and hydrogen ions (the Bray-Liebhafsky reaction) realized in an open reactor (CSTR), where the flow rate was the control parameter, have been investigated numerically. Between two Hopf bifurcation points, different simple and complex oscillations and different routes to chaos were observed. In the region of the mixed-mode evolution of the system, the transitions between two successive mixed-mode simple states are realized by period-doubling of the initial state leading to a chaotic window in which the next dynamic state emerges mixed with the initial one. It appears in increasing proportions in concatenated patterns until total domination. Thus, with increasing flow rate the period-doubling route to chaos was obtained, whereas with decreasing flow rate the peak-adding route to chaos was obtained. Moreover, in very narrow regions of flow rates, chaotic mixtures of mixed-mode patterns were observed. This evolution of patterns repeats until the end of the mixed-mode region at high flow rates that corresponds to chaotic mixtures of one large and many small amplitude oscillations. Starting from the reverse Hopf bifurcation point and decreasing the flow rate, simple small amplitude sinusoidal oscillations were encountered and then the period-doubling route to chaos. With a further decreasing flow rate, the mixed-mode oscillations emerge inside the chaotic window.

  8. 3-D Numerical Simulation and Analysis of Complex Fiber Geometry RaFC Materials with High Volume Fraction and High Aspect Ratio based on ABAQUS PYTHON

    NASA Astrophysics Data System (ADS)

    Jin, BoCheng

    2011-12-01

    Organic and inorganic fiber reinforced composites with innumerable fiber orientation distributions and fiber geometries are abundantly available in several natural and synthetic structures. Inorganic glass fiber composites have been introduced to numerous applications due to their economical fabrication and tailored structural properties. Numerical characterization of such composite material systems is necessitated due to their intrinsic statistical nature, which renders extensive experimentation prohibitively time consuming and costly. To predict various mechanical behavior and characterizations of Uni-Directional Fiber Composites (UDFC) and Random Fiber Composites (RaFC), we numerically developed Representative Volume Elements (RVE) with high accuracy and efficiency and with complex fiber geometric representations encountered in uni-directional and random fiber networks. In this thesis, the numerical simulations of unidirectional RaFC fiber strand RVE models (VF>70%) are first presented by programming in ABAQUS PYTHON. Secondly, when the cross sectional aspect ratios (AR) of the second phase fiber inclusions are not necessarily one, various types of RVE models with different cross sectional shape fibers are simulated and discussed. A modified random sequential absorption algorithm is applied to enhance the volume fraction number (VF) of the RVE, which the mechanical properties represents the composite material. Thirdly, based on a Spatial Segment Shortest Distance (SSSD) algorithm, a 3-Dimentional RaFC material RVE model is simulated in ABAQUS PYTHON with randomly oriented and distributed straight fibers of high fiber aspect ratio (AR=100:1) and volume fraction (VF=31.8%). Fourthly, the piecewise multi-segments fiber geometry is obtained in MATLAB environment by a modified SSSD algorithm. Finally, numerical methods including the polynomial curve fitting and piecewise quadratic and cubic B-spline interpolation are applied to optimize the RaFC fiber geometries

  9. Immobilization of metal-humic acid complexes in anaerobic granular sludge for their application as solid-phase redox mediators in the biotransformation of iopromide in UASB reactors.

    PubMed

    Cruz-Zavala, Aracely S; Pat-Espadas, Aurora M; Rangel-Mendez, J Rene; Chazaro-Ruiz, Luis F; Ascacio-Valdes, Juan A; Aguilar, Cristobal N; Cervantes, Francisco J

    2016-05-01

    Metal-humic acid complexes were synthesized and immobilized by a granulation process in anaerobic sludge for their application as solid-phase redox mediators (RM) in the biotransformation of iopromide. Characterization of Ca- and Fe-humic acid complexes revealed electron accepting capacities of 0.472 and 0.556milli-equivalentsg(-1), respectively. Once immobilized, metal-humic acid complexes significantly increased the biotransformation of iopromide in upflow anaerobic sludge blanket (UASB) reactors. Control UASB reactor (without humic material) achieved 31.6% of iopromide removal, while 80% was removed in UASB reactors supplied with each metal-humic acid complex. Further analyses indicated multiple transformation reactions taking place in iopromide including deiodination, N-dealkylation, decarboxylation and deacetylation. This is the first successful application of immobilized RM, which does not require a supporting material to maintain the solid-phase RM in long term operation of bioreactors. The proposed redox catalyst could be suitable for enhancing the redox conversion of different recalcitrant pollutants present in industrial effluents.

  10. Controlled Space Radiation concept for mesh-free semi-analytical technique to model wave fields in complex geometries.

    PubMed

    Banerjee, Sourav; Das, Samik; Kundu, Tribikram; Placko, Dominique

    2009-12-01

    Numerical modelling of the ultrasonic wave propagation is important for Structural Heath Monitoring and System Prognosis problems. In order to develop intelligent and adaptive structures with embedded damage detector and classifier mechanisms, detailed understanding of scattered wave fields due to anomaly in the structure is inevitably required. A detailed understanding of the problem demands a good modelling of the wave propagation in the problem geometry in virtual form. Therefore, efficient analytical, semi-analytical or numerical modelling techniques are required. In recent years a semi-analytical mesh-free technique called Distributed Point Source Method (DPSM) is being used for modelling various ultrasonic, electrostatic and electromagnetic wave field problems. In the conventional DPSM approach point sources are placed along the transducer faces, problem boundaries and interfaces to model incident and scattered fields. Every point source emits energy in all directions uniformly. Source strengths of these 360 degrees radiation sources are obtained by satisfying interface and boundary conditions of the problem. In conventional DPSM modelling approach it is assumed that the shadow zone does not require any special consideration. 360 degrees Radiation point sources should be capable of properly modelling shadow zones because all boundary and interface conditions are satisfied. In this paper it is investigated how good this assumption is by introducing the 'shadow zone' concept at the point source level and comparing the results generated by the conventional DPSM and by this modified approach where the conventional 360 degrees radiation point sources are replaced by the Controlled Space Radiation (CSR) sources.

  11. Mathematics Teachers' Visualization of Complex Number Multiplication and the Roots of Unity in a Dynamic Geometry Environment

    ERIC Educational Resources Information Center

    Caglayan, Gunhan

    2016-01-01

    This qualitative research, drawing on the theoretical frameworks by Even (1990, 1993) and Sfard (2007), investigated five high school mathematics teachers' geometric interpretations of complex number multiplication along with the roots of unity. The main finding was that mathematics teachers constructed the modulus, the argument, and the conjugate…

  12. Mathematics Teachers' Visualization of Complex Number Multiplication and the Roots of Unity in a Dynamic Geometry Environment

    ERIC Educational Resources Information Center

    Caglayan, Gunhan

    2016-01-01

    This qualitative research, drawing on the theoretical frameworks by Even (1990, 1993) and Sfard (2007), investigated five high school mathematics teachers' geometric interpretations of complex number multiplication along with the roots of unity. The main finding was that mathematics teachers constructed the modulus, the argument, and the conjugate…

  13. Design of Complex Systems to Achieve Passive Safety: Natural Circulation Cooling of Liquid Salt Pebble Bed Reactors

    NASA Astrophysics Data System (ADS)

    Scarlat, Raluca Olga

    This dissertation treats system design, modeling of transient system response, and characterization of individual phenomena and demonstrates a framework for integration of these three activities early in the design process of a complex engineered system. A system analysis framework for prioritization of experiments, modeling, and development of detailed design is proposed. Two fundamental topics in thermal-hydraulics are discussed, which illustrate the integration of modeling and experimentation with nuclear reactor design and safety analysis: thermal-hydraulic modeling of heat generating pebble bed cores, and scaled experiments for natural circulation heat removal with Boussinesq liquids. The case studies used in this dissertation are derived from the design and safety analysis of a pebble bed fluoride salt cooled high temperature nuclear reactor (PB-FHR), currently under development in the United States at the university and national laboratories level. In the context of the phenomena identification and ranking table (PIRT) methodology, new tools and approaches are proposed and demonstrated here, which are specifically relevant to technology in the early stages of development, and to analysis of passive safety features. A system decomposition approach is proposed. Definition of system functional requirements complements identification and compilation of the current knowledge base for the behavior of the system. Two new graphical tools are developed for ranking of phenomena importance: a phenomena ranking map, and a phenomena identification and ranking matrix (PIRM). The functional requirements established through this methodology were used for the design and optimization of the reactor core, and for the transient analysis and design of the passive natural circulation driven decay heat removal system for the PB-FHR. A numerical modeling approach for heat-generating porous media, with multi-dimensional fluid flow is presented. The application of this modeling

  14. Surface transport in the Ria de Vigo - Transport barriers in a tidal estuary with a complex geometry

    NASA Astrophysics Data System (ADS)

    Huhn, F.; von Kameke, A.; Montero, P.; Allen-Perkins, S.; Venancio, A.; Pérez-Muñuzuri, V.

    2012-04-01

    We study the submesoscale surface transport in the Ria de Vigo, NW Spain, an estuary with tidal and wind-driven circulation, analyzing the output of the coastal model MOHID with state-of-the-art Lagrangian methods, and comparing the results to drifter experiments. We extract Lagrangian Coherent Structures (LCS) as ridges in fields of the Finite-Time Lyapunov Exponent (FTLE) that can be identified with transport barriers. The LCS reveal the fundamental structure of the modelled circulation in the estaury that is a superposition of the tidal inflow and outflow, the wind-driven currents and the long-term drift on the shelf. In the Ria de Vigo, LCS are attached to prominent coastal boundaries, as islands or capes, indicating that the geometry of the flow patterns is dominated by bathymetry. Although the vertical flow which is not represented in the horizontal surface flow can be important at the coast, the found transport patterns can be seen as the surface footprint of the 3D circulation in the estaury. Comparing the trajectories of real surface drifters from four deployments to the computed transport barriers in different typical meteorological sitiations, we find that the drifter trajectories are in agreement with the different coherent water masses predicted by the model. The knowledge of the global transport patterns of water masses in this highly populated coastal region is indispensable for the assessment of the fate of contaminations, like possible oil spills or released waste water, but also for biological studies that deal with the drift of eggs and larvae of fish and other marine species, or investigate plankton blooms.

  15. Complex image method for RF antenna-plasma inductive coupling calculation in planar geometry. Part I: basic concepts

    NASA Astrophysics Data System (ADS)

    Howling, A. A.; Guittienne, Ph; Jacquier, R.; Furno, I.

    2015-12-01

    The coupling between an inductive source and the plasma determines the power transfer efficiency and the reflected impedance in the primary circuit. Usually, the plasma coupling is analysed by means of a transformer equivalent circuit, where the plasma inductance and resistance are estimated using a global plasma model. This paper shows that, for planar RF antennas, the mutual inductance between the plasma and the primary circuit can be calculated using partial inductances and the complex image method, where the plasma coupling is determined in terms of the plasma skin depth and the distance to the plasma. To introduce the basic concepts, the mutual inductance is calculated here for a linear conductor parallel to the plasma surface. In the accompanying paper part II Guittienne et al (2015 Plasma Sources Sci. Technol. 24 065015), impedance measurements on a RF resonant planar plasma source are modeled using an impedance matrix where the plasma-antenna mutual impedances are calculated using the complex image method presented here.

  16. The protein conformation of Cd-substituted horse liver alcohol dehydrogenase and its metal-site coordination geometry in binary and ternary inhibitor complexes.

    PubMed

    Hemmingsen, L; Bauer, R; Bjerrum, M J; Adolph, H W; Zeppezauer, M; Cedergren-Zeppezauer, E

    1996-10-15

    The coordination geometry of the metal at the active site in Cd-substituted horse liver alcohol dehydrogenase (LADH) has been investigated for the binary complexes of LADH with imidazole, isobutyramide, decanoic acid and Cl-, and for the ternary complexes of LADH with NADH and imidazole, NADH and isobutyramide, NAD+ and decanoic acid and NAD+ and Cl-, by using the method of perturbed angular correlation of gamma-rays (PAC). The spectral results are consistent with a flexible structure around the metal for the binary complexes with inhibitors. For ternary complexes, however, a rigid structure is observed. An exception is the ternary complex between LADH, NADH and imidazole, in which the metal site is still flexible. Comparing with available structures determined by X-ray crystallography, we found a correlation between open structures and flexible metal sites, and between closed structures and rigid metal sites. This indicates that the PAC technique can be applied to distinguish the two conformations in solution. The spectral parameters, omega(o) and eta, of the experiments, except for the complexes with imidazole, fall into two groups: one with low omega(o) and one with high omega(o) (eta is relatively constant in all experiments). In this work it is clarified that the low omega(o) values are connected with the presence of a negatively charged solvent ligand. Using an angular-overlap approach to interpret the results, the low omega(o) values are found to be compatible with a coordination geometry where the S-Cd-S (Cys174 and Cys46 coordinate to the metal) angle is about 110 degrees as suggested in [Hemmingsen, L., Bauer, R., Danielsen, E., Bjerrum. M. J., Zeppezauer, M., Adolph, H. W., Formicka, G. & Cedergren-Zeppezauer, E. (1995) Biochemistry 34, 7145-7153], whereas high omega(o) values are compatible with an S-Cd-S angle of 130 degrees. The presence of a negatively charged metal ligand, therefore, might trigger the movement of the sulfur of Cys174. As it is

  17. Subtracted geometry

    NASA Astrophysics Data System (ADS)

    Saleem, Zain Hamid

    In this thesis we study a special class of black hole geometries called subtracted geometries. Subtracted geometry black holes are obtained when one omits certain terms from the warp factor of the metric of general charged rotating black holes. The omission of these terms allows one to write the wave equation of the black hole in a completely separable way and one can explicitly see that the wave equation of a massless scalar field in this slightly altered background of a general multi-charged rotating black hole acquires an SL(2, R) x SL(2, R) x SO(3) symmetry. The "subtracted limit" is considered an appropriate limit for studying the internal structure of the non-subtracted black holes because new 'subtracted' black holes have the same horizon area and periodicity of the angular and time coordinates in the near horizon regions as the original black hole geometry it was constructed from. The new geometry is asymptotically conical and is physically similar to that of a black hole in an asymptotically confining box. We use the different nice properties of these geometries to understand various classically and quantum mechanically important features of general charged rotating black holes.

  18. Geometries of deformed granitoid inclusions in the Sudbury Igneous Complex of the Sudbury Impact Structure, Canada: Evidence for deformation during solidification of the impact melt sheet

    NASA Astrophysics Data System (ADS)

    Lenauer, Iris; Riller, Ulrich

    2010-05-01

    The Main Mass of the 1.85 Ga Sudbury Igneous Complex (SIC) occupies the central portion of the Sudbury Impact Structure and represents an impact melt sheet that resulted from hypervelocity impact into Archaean and Proterozoic target rocks. During cooling, the ca. 3 km thick melt sheet differentiated into layers of norite, quartz gabbro and granophyre and now hosts one of the world's largest Cu-Ni-PGE deposits. Meteorite impact occurred apparently during an ongoing orogeny, i.e., the ca. 1.89 to 1.80 Ga Penokean orogeny. However, structural evidence for this is still sparse Dike-like, granitoid inclusions are exposed in the norite layer of the southern SIC. Here, sub-planar inclusions are folded and characterized by axial-planar cleavage. More specifically, fold mullions of the granitoid inclusions formed by layer-parallel NNW-SSE shortening. Cuspate-lobate geometries of the inclusion interfaces indicate that the granitoid inclusions were mechanically more competent than the norite host rock during ductile deformation of both lithologies. The contrast in mechanical strength between granitoid inclusions and norite host rock indicates ductile deformation at high temperature and low strain rates in the unconsolidated melt sheet. Shortening directions inferred from the geometry of the inclusions agree with those obtained from inversion of brittle-ductile faults from the same area, geometry of deformation in the metasedimentary strata of the Proterozoic target rocks and l-s mylonitic fabrics developed in the granophyre layer of the SIC and the overlying impact melt breccias. Collectively, these structural characteristics indicate that orogenic deformation in the Sudbury area occurred during cooling and solidification of the impact melt sheet.

  19. The Influence of Linker Geometry on Uranyl Complexation by Rigidly-Linked Bis(3-hydroxy-N-methyl-pyridin-2-one)

    SciTech Connect

    Szigethy, Geza; Raymond, Kenneth

    2010-04-22

    A series of bis(3-hydroxy-N-methyl-pyridin-2-one) ligands was synthesized, and their respective uranyl complexes were characterized by single crystal X-ray diffraction analyses. These structures were inspected for high-energy conformations and evaluated using a series of metrics to measure co-planarity of chelating moieties with each other and the uranyl coordination plane, as well as to measure coordinative crowding about the uranyl dication. Both very short (ethyl, 3,4-thiophene and o-phenylene) and very long ({alpha},{alpha}{prime}-m-xylene and 1,8-fluorene) linkers provide optimal ligand geometries about the uranyl cation, resulting in planar, unstrained molecular arrangements. The planarity of the rigid linkers also suggests there is a degree of pre-organization for a planar coordination mode that is ideal for uranyl-selective ligand design. Comparison of intramolecular N{sub amide}-O{sub phenolate} distances and {sup 1}H NMR chemical shifts of amide protons supports earlier results that short linkers provide the optimal geometry for intramolecular hydrogen bonding.

  20. An immersed boundary method for Brownian dynamics simulation of polymers in complex geometries: application to DNA flowing through a nanoslit with embedded nanopits.

    PubMed

    Zhang, Yu; de Pablo, Juan J; Graham, Michael D

    2012-01-07

    This work presents an immersed boundary method that allows fast Brownian dynamics simulation of solutions of polymer chains and other Brownian objects in complex geometries with fluctuating hydrodynamics. The approach is based on the general geometry Ewald-like method, which solves the Stokes equation with distributed regularized point forces in O(N) or O(NlogN) operations, where N is the number of point forces in the system. Time-integration is performed using a midpoint algorithm and Chebyshev polynomial approximation proposed by Fixman. This approach is applied to the dynamics of a genomic DNA molecule driven by flow through a nanofluidic slit with an array of nanopits on one wall of the slit. The dynamics of the DNA molecule was studied as a function of the Péclet number and chain length (the base case being λ-DNA). The transport characteristics of the hopping dynamics in this device differ at low and high Péclet number, and for long DNA, relative to the pit size, the dynamics is governed by the segments residing in the pit. By comparing with results that neglect them, hydrodynamic interactions are shown to play an important quantitative role in the hopping dynamics.

  1. Uranyl-glycine-water complexes in solution: comprehensive computational modeling of coordination geometries, stabilization energies, and luminescence properties.

    PubMed

    Su, Jing; Zhang, Kai; Schwarz, W H Eugen; Li, Jun

    2011-03-21

    Comprehensive computational modeling of coordination structures, thermodynamic stabilities, and luminescence spectra of uranyl-glycine-water complexes [UO(2)(Gly)(n)aq(m)](2+) (Gly = glycine, aq = H(2)O, n = 0-2, m = 0-5) in aqueous solution has been carried out using relativistic density functional approaches. The solvent is approximated by a dielectric continuum model and additional explicit water molecules. Detailed pictures are obtained by synergic combination of experimental and theoretical data. The optimal equatorial coordination numbers of uranyl are determined to be five. The energies of several complex conformations are competitively close to each other. In non-basic solution the most probable complex forms are those with two water ligands replaced by the bidentate carboxyl groups of zwitterionic glycine. The N,O-chelation in non-basic solution is neither entropically nor enthalpically favored. The symmetric and antisymmetric stretch vibrations of the nearly linear O-U-O unit determine the luminescence features. The shapes of the vibrationally resolved experimental solution spectra are reproduced theoretically with an empirically fitted overall line-width parameter. The calculated luminescence origins correspond to thermally populated, near-degenerate groups of the lowest electronically excited states of (3)Δ(g) and (3)Φ(g) character, originating from (U-O)σ(u) → (U-5f)δ(u),ϕ(u) configurations of the linear [OUO](2+) unit. The intensity distributions of the vibrational progressions are consistent with U-O bond-length changes around 5 1/2 pm. The unusually high intensity of the short wavelength foot is explained by near-degeneracy of vibrationally and electronically excited states, and by intensity enhancement through the asymmetric O-U-O stretch mode. The combination of contemporary computational chemistry and experimental techniques leads to a detailed understanding of structures, thermodynamics, and luminescence of actinide compounds, including

  2. An inexpensive and fast method for infiltration coating of complex geometry matrices for ISOL production target applications

    NASA Astrophysics Data System (ADS)

    Kawai, Y.; Alton, G. D.; Bilheux, J.-C.

    2005-12-01

    An inexpensive, fast, and close to universal infiltration coating technique has been developed for fabricating fast diffusion-release ISOL targets. Targets are fabricated by deposition of finely divided (∼1 μm) compound materials in a paint-slurry onto highly permeable, complex structure reticulated-vitreous-carbon-foam (RVCF) matrices, followed by thermal heat treatment. In this article, we describe the coating method and present information on the physical integrity, uniformity of deposition, and matrix adherence of SiC, HfC and UC2 targets, destined for on-line use as targets at the Holifield Radioactive Ion Beam Facility (HRIBF).

  3. Principles of quasi-equivalence and Euclidean geometry govern the assembly of cubic and dodecahedral cores of pyruvate dehydrogenase complexes

    PubMed Central

    Izard, Tina; Ævarsson, Arnthor; Allen, Mark D.; Westphal, Adrie H.; Perham, Richard N.; de Kok, Aart; Hol, Wim G. J.

    1999-01-01

    The pyruvate dehydrogenase multienzyme complex (Mr of 5–10 million) is assembled around a structural core formed of multiple copies of dihydrolipoyl acetyltransferase (E2p), which exhibits the shape of either a cube or a dodecahedron, depending on the source. The crystal structures of the 60-meric dihydrolipoyl acyltransferase cores of Bacillus stearothermophilus and Enterococcus faecalis pyruvate dehydrogenase complexes were determined and revealed a remarkably hollow dodecahedron with an outer diameter of ≈237 Å, 12 large openings of ≈52 Å diameter across the fivefold axes, and an inner cavity with a diameter of ≈118 Å. Comparison of cubic and dodecahedral E2p assemblies shows that combining the principles of quasi-equivalence formulated by Caspar and Klug [Caspar, D. L. & Klug, A. (1962) Cold Spring Harbor Symp. Quant. Biol. 27, 1–4] with strict Euclidean geometric considerations results in predictions of the major features of the E2p dodecahedron matching the observed features almost exactly. PMID:9990008

  4. Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

    NASA Astrophysics Data System (ADS)

    Shoji, Mitsuo; Isobe, Hiroshi; Nakajima, Takahito; Yamaguchi, Kizashi

    2015-11-01

    Full geometry optimizations of ([CaMn4O4(CH3COO)8(py)(CH3COOH)2], (py: pyridine) (1)) were performed at the UB3LYP theoretical level. 1 is a theoretical model for the synthetic model ([CaMn4O4(ButCOO)8(py)(ButCOOH)2], (But: t-butyl) (2)) which closely mimicks the native oxygen evolving complex (OEC) in photosystem II. It was shown that the X-ray structure of 2 was well reproduced by 1 in the (Mn1(III), Mn2(IV), Mn3(IV), Mn4(III)) valence state with the unprotonated O5 (O5 = O2-), and two different valence states were obtained in the one-electron oxidized state. Importance of the Jahn-Teller effect of the Mn(III) site for the structural deformations was presented.

  5. A fully-coupled upwind discontinuous Galerkin method for incompressible porous media flows: High-order computations of viscous fingering instabilities in complex geometry

    NASA Astrophysics Data System (ADS)

    Scovazzi, G.; Huang, H.; Collis, S. S.; Yin, J.

    2013-11-01

    We present a new approach to the simulation of viscous fingering instabilities in incompressible, miscible displacement flows in porous media. In the past, high resolution computational simulations of viscous fingering instabilities have always been performed using high-order finite difference or Fourier-spectral methods which do not posses the flexibility to compute very complex subsurface geometries. Our approach, instead, by means of a fully-coupled nonlinear implementation of the discontinuous Galerkin method, possesses a fundamental differentiating feature, in that it maintains high-order accuracy on fully unstructured meshes. In addition, the proposed method shows very low sensitivity to mesh orientation, in contrast with classical finite volume approximation used in porous media flow simulations. The robustness and accuracy of the method are demonstrated in a number of challenging computational problems.

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

    PubMed

    Seo, Jung Hee; Mittal, Rajat

    2011-02-20

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

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

    PubMed Central

    Seo, Jung Hee; Mittal, Rajat

    2010-01-01

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

  8. X-ray crystal structure and theoretical study of a new dinuclear Cu(II) complex with two different geometry centers bridged with an oxo group

    NASA Astrophysics Data System (ADS)

    Golbedaghi, Reza; Azimi, Saeid; Molaei, Atefeh; Hatami, Masoud; Notash, Behrouz

    2017-10-01

    A new Schiff base ligand HL, 1,3-bis(2-((Z)-(2-aminoethylimino)methyl)phenoxy)ethylene di amine, has been synthesized from the reaction of a new aldehyde and ethylenediamine. After preparation the Schiff base, a new dinuclear Cu(II) complex with two different geometry for each metal ion was synthesized. Single crystal X-ray structure analysis of the complex Cu(II) showed that the complex is binuclear and all nitrogen and oxygen atoms of ligand (N4O3) are coordinated to two Cu(II) center ions. The crystal structure studying shows, a perchlorate ion has been coordinated to the two Cu(II) metal centers as bridged and another perchlorate coordinated to the one of Cu(II) ion as terminal. However, two interesting structures square pyramidal and distorted octahedral Cu(II) ions are bridged asymmetrically by a perchlorate ion and oxygen of hydroxyl group of Schiff base ligand. In addition, we had a theoretical study to have a comparison of experimental and theoretical results we determined the HOMO and LUMO orbitals.

  9. Fully-coupled pressure-based finite-volume framework for the simulation of fluid flows at all speeds in complex geometries

    NASA Astrophysics Data System (ADS)

    Xiao, Cheng-Nian; Denner, Fabian; van Wachem, Berend G. M.

    2017-10-01

    A generalized finite-volume framework for the solution of fluid flows at all speeds in complex geometries and on unstructured meshes is presented. Starting from an existing pressure-based and fully-coupled formulation for the solution of incompressible flow equations, the additional implementation of pressure-density-energy coupling as well as shock-capturing leads to a novel solver framework which is capable of handling flows at all speeds, including quasi-incompressible, subsonic, transonic and supersonic flows. The proposed numerical framework features an implicit coupling of pressure and velocity, which improves the numerical stability in the presence of complex sources and/or equations of state, as well as an energy equation discretized in conservative form that ensures an accurate prediction of temperature and Mach number across strong shocks. The framework is verified and validated by a large number of test cases, demonstrating the accurate and robust prediction of steady-state and transient flows in the quasi-incompressible as well as subsonic, transonic and supersonic speed regimes on structured and unstructured meshes as well as in complex domains.

  10. Producing Zirconium Diboride Components with Complex, Near-Net Shape Geometries by Aqueous Room-Temperature Injection Molding

    NASA Technical Reports Server (NTRS)

    Wiesner, Valerie L.; Youngblood, Jeffrey; Trice, Rodney

    2014-01-01

    Room-temperature injection molding is proposed as a novel, low-cost and more energy efficient manufacturing process capable of forming complex-shaped zirconium diboride (ZrB2) parts. This innovative processing method utilized aqueous suspensions with high powder loading and a minimal amount (5 vol.) of water-soluble polyvinylpyrrolidone (PVP), which was used as a viscosity modifier. Rheological characterization was performed to evaluate the room-temperature flow properties of ZrB2-PVP suspensions. ZrB2 specimens were fabricated with high green body strength and were machinable prior to binder removal despite their low polymer content. After binder burnout and pressureless sintering, the bulk density and microstructure of specimens were characterized using Archimedes technique and scanning electron microscopy. X-Ray Diffraction was used to determine the phase compositions present in sintered specimens. Ultimate strength of sintered specimens will be determined using ASTM C1323-10 compressive C-ring test.

  11. Development of Quality Assessment Techniques for Large Eddy Simulation of Propulsion and Power Systems in Complex Geometries

    SciTech Connect

    Lacaze, Guilhem; Oefelein, Joseph

    2015-03-01

    Large-eddy-simulation (LES) is quickly becoming a method of choice for studying complex thermo-physics in a wide range of propulsion and power systems. It provides a means to study coupled turbulent combustion and flow processes in parameter spaces that are unattainable using direct-numerical-simulation (DNS), with a degree of fidelity that can be far more accurate than conventional engineering methods such as the Reynolds-averaged Navier-Stokes (RANS) approx- imation. However, development of predictive LES is complicated by the complex interdependence of different type of errors coming from numerical methods, algorithms, models and boundary con- ditions. On the other hand, control of accuracy has become a critical aspect in the development of predictive LES for design. The objective of this project is to create a framework of metrics aimed at quantifying the quality and accuracy of state-of-the-art LES in a manner that addresses the myriad of competing interdependencies. In a typical simulation cycle, only 20% of the computational time is actually usable. The rest is spent in case preparation, assessment, and validation, because of the lack of guidelines. This work increases confidence in the accuracy of a given solution while min- imizing the time obtaining the solution. The approach facilitates control of the tradeoffs between cost, accuracy, and uncertainties as a function of fidelity and methods employed. The analysis is coupled with advanced Uncertainty Quantification techniques employed to estimate confidence in model predictions and calibrate model's parameters. This work has provided positive conse- quences on the accuracy of the results delivered by LES and will soon have a broad impact on research supported both by the DOE and elsewhere.

  12. Nuclear reactor

    DOEpatents

    Wade, Elman E.

    1979-01-01

    A nuclear reactor including two rotatable plugs and a positive top core holddown structure. The top core holddown structure is divided into two parts: a small core cover, and a large core cover. The small core cover, and the upper internals associated therewith, are attached to the small rotating plug, and the large core cover, with its associated upper internals, is attached to the large rotating plug. By so splitting the core holddown structures, under-the-plug refueling is accomplished without the necessity of enlarging the reactor pressure vessel to provide a storage space for the core holddown structure during refueling. Additionally, the small and large rotating plugs, and their associated core covers, are arranged such that the separation of the two core covers to permit rotation is accomplished without the installation of complex lifting mechanisms.

  13. Geometry of membrane fission.

    PubMed

    Frolov, Vadim A; Escalada, Artur; Akimov, Sergey A; Shnyrova, Anna V

    2015-01-01

    Cellular membranes define the functional geometry of intracellular space. Formation of new membrane compartments and maintenance of complex organelles require division and disconnection of cellular membranes, a process termed membrane fission. Peripheral membrane proteins generally control membrane remodeling during fission. Local membrane stresses, reflecting molecular geometry of membrane-interacting parts of these proteins, sum up to produce the key membrane geometries of fission: the saddle-shaped neck and hour-glass hemifission intermediate. Here, we review the fundamental principles behind the translation of molecular geometry into membrane shape and topology during fission. We emphasize the central role the membrane insertion of specialized protein domains plays in orchestrating fission in vitro and in cells. We further compare individual to synergistic action of the membrane insertion during fission mediated by individual protein species, proteins complexes or membrane domains. Finally, we describe how local geometry of fission intermediates defines the functional design of the protein complexes catalyzing fission of cellular membranes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  14. Observation of neutral, ionic and intermediate states in lamotrigine-acid complexes- inference from crystallographic bond geometries

    NASA Astrophysics Data System (ADS)

    Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan

    2014-09-01

    The anticonvulsant and antiepileptic drug lamotrigine was crystallized with three aromatic acids viz., 2,5-dihydroxybenzoic acid (I), para-toluenesulfonic acid (II) and 4-bromobenzoic acid (III), with the objective of understanding the formation of a salt or co-crystal in the solid state. Single crystal X-ray diffraction and FT-infrared spectroscopic measurements were carried out for all of them. The asymmetric units of I and II contain two lamotriginium cations and two anions (2,5-dihydroxybenzoate in I and para-toluenesulfonate in II), respectively, and additionally II contains one water molecule. The asymmetric unit of III comprises one lamotriginium cation, one 4-bromobenzoate anion and one dimethylformamide (DMF) solvate. In all three complexes the protonation occurs at the N2 atom of the triazine ring. In I and II, the complete proton transfer is observed. However in III, only partial proton transfer is inferred from O to N because of the acidic H atom disorder. The protonation of lamotrigine is also confirmed by the unambiguous location of H atom from the difference Fourier map and as well as from the geometrical bond analysis. Further, various lamotrigine-acid complexes from the CSD were analyzed to establish a correlation between different ionization states (neutral, intermediate and ionic) and changes in the geometrical parameters. The bond angles of triazine ring in lamotrigine and bond distances of carboxylic acid are found to be the best descriptors for distinguishing all three ionization states, whereas, the bond angles of carboxylic acid have to failed to distinguish intermediate state from ionic. From hydrogen bonding point of view, only the lamotrigine-acid heterosynthon is observed in I and II, whereas in III, both lamotrigine-lamotrigine homosynthon and lamotrigine-acid heterosynthon are observed. In I, the cation-anion and anion-anion interactions form a supramolecular two-dimension hydrogen-bonded square grid network, while the water molecule

  15. Numerical simulations of capsules and red blood cells under flow in complex geometries at non-zero Reynolds numbers

    NASA Astrophysics Data System (ADS)

    Mendez, Simon; Gibaud, Etienne; Siguenza, Julien; Nicoud, Franck; Acsiom-I3M Team

    2013-11-01

    Numerical simulation of flows of vesicles, capsules and cells is a growing field (Misbah 2012). With the objective of understanding the complex fluid-structure interactions involved in such flows, studying microcirculation and suspension rheology or improving drug vectorization, numerous research groups have developed numerical methods to compute the dynamics of deformable objects like capsules and red blood cells, composed by a drop of liquid enclosed by a membrane. However, the most mature methods rely on boundary integrals, the use of which is allowed by the Stokes flow hypothesis: boundary integral method (BIM) is thus an efficient tool to study microfluidics and microcirculation. In some flows, in particular in some medical devices, the Reynolds number may be high, which precludes the use of the BIM. In this talk, we will show how the immersed boundary method can be implemented in an unstructured finite-volume solver to tackle such flows of deformable objects. The method will be detailed and specific attention will be devoted to the validation of the solver, in particular in 2D, where reference results are scarce. Finally, applications of the method to flows of isolated cells will be shown.

  16. A new method for infiltration coating complex geometry matrices with compound materials for ISOL production target applications

    NASA Astrophysics Data System (ADS)

    Alton, G. D.; Bilheux, J.-C.; McMillan, A. D.

    2004-03-01

    Although a number of methods have been developed for depositing films of production target materials onto surfaces with thickness commensurate with fast diffusion release of short-lived radioactive species for Isotope Separator On-Line (ISOL) target applications, the methods are either inappropriate for coating interior surfaces of highly permeable matrices (non-infiltrating, non-penetrating) or require complex chemical processes that are only available for depositing a limited number of elemental or compound materials. A simple, fast, inexpensive and close to universal method, based on suspension of finely divided target material in a binder to form a paint, has been developed that can be vacuum infiltrated to uniformly coat the surfaces of highly permeable fibrous target matrices with compound target materials and thus, form fast diffusion-release, mechanically and thermally stable production targets for ISOL-based radioactive ion beam research applications. In this report, the paint infiltration technique is described and the universal character of the technique illustrated by preparing several nitride, carbide, oxide and sulfide targets for potential use at the Holifield Radioactive Ion Beam Facility or at future high energy ISOL-based research facilities such as the Rare Isotope Accelerator facility, now under proposal for construction in the USA.

  17. The complex between ribonuclease T1 and 3'GMP suggests geometry of enzymic reaction path. An X-ray study.

    PubMed

    Heydenreich, A; Koellner, G; Choe, H W; Cordes, F; Kisker, C; Schindelin, H; Adamiak, R; Hahn, U; Saenger, W

    1993-12-15

    The crystal structure of the complex between ribonuclease T1 and 3'GMP suggests that (a) a substrate GpN is bound to the active site of ribonuclease T1 in a conformation that actively supports the catalytic process, (b) the reaction occurs in an in-line process, (c) His40 N epsilon H+ activates O2'-H, (d) Glu58 carboxylate acts as base and His92 N epsilon H+ as acid in a general acid-base catalysis. The crystals have the monoclinic space group P2(1), a = 4.968 nm, b = 4.833 nm, c = 4.048 nm, beta = 90.62 degrees with two molecules in the asymmetric unit. The structure was determined by molecular replacement and refined to R = 15.3% with 11,338 data > or = 1 sigma (Fo) in the resolution range 1.0-0.2 nm; this includes 180 water molecules and two Ca2+. The structure of ribonuclease T1 is as previously observed. 3'GMP is bound in syn conformation; guanine is located in the specific recognition site, the ribose adopts C4'-exo puckering, the ribose phosphate is extended with torsion angle epsilon in trans. The O2'-H group is activated by accepting and donating hydrogen bonds from His40 N epsilon H+ and to Glu58 O epsilon 1; the phosphate is hydrogen bonded to Glu58 O epsilon 2H, Arg77 N epsilon H+ and N eta 2H+, Tyr38 O eta H, His92 N eta H+. The conformation of ribose phosphate is such that O2' is at a distance of 0.31 nm from phosphorus, and opposite the P-OP3 bond which accepts a hydrogen bond from His92 N epsilon H+; we infer from a model building study that this bond is equivalent to the scissile P-O5' in a substrate GpN.

  18. Molecular Geometry.

    ERIC Educational Resources Information Center

    Desseyn, H. O.; And Others

    1985-01-01

    Compares linear-nonlinear and planar-nonplanar geometry through the valence-shell electron pairs repulsion (V.S.E.P.R.), Mulliken-Walsh, and electrostatic force theories. Indicates that although the V.S.E.P.R. theory has more advantages for elementary courses, an explanation of the best features of the different theories offers students a better…

  19. Molecular Geometry.

    ERIC Educational Resources Information Center

    Desseyn, H. O.; And Others

    1985-01-01

    Compares linear-nonlinear and planar-nonplanar geometry through the valence-shell electron pairs repulsion (V.S.E.P.R.), Mulliken-Walsh, and electrostatic force theories. Indicates that although the V.S.E.P.R. theory has more advantages for elementary courses, an explanation of the best features of the different theories offers students a better…

  20. On the nature of IgG dimers. II. Idiotype--anti-idiotype complexes of polyclonal and monoclonal origin: size distribution patterns and molecular geometries.

    PubMed

    Gronski, P; Bauer, R; Bodenbender, L; Boland, P; Diderrich, G; Harthus, H P; Kanzy, E J; Kühn, K; Schmidt, K H; Walter, G

    1988-04-01

    Electron micrographs of a fraction containing dimers isolated from pooled human polyclonal immunoglobulin G (IgG) suggest essentially a cyclic geometry compatible with bivalently associated monomers. It is obvious that such a structure can be produced by idiotype (Id)--anti-idiotype (anti-Id) interactions where the latter are able to neutralize certain combining site related Id functions. Accordingly, antibody (ab) activities against tetanus toxoid (tt) and rubella antigen (ag) were found to be almost exclusively confined to the monomeric molecules in preparations composed of monomers and dimers only. Moreover, electron micrographs of complexes prepared from a murine monoclonal Id as well as anti-Id reveal the presence of ring complexes, especially of cyclic tetramers. Gel filtration patterns of mixtures containing equimolar concentrations (concns) of such abs (1.6 x 10(-6) M) show, correspondingly for 9 different Id--anti-Id pairs and therefore probably representing a more common feature, mainly the formation of even-numbered complexes, especially tetramers. That is basically in accordance to an equilibrium model developed by Archer and Krakauer but not from a quantitative point of view because non-ideality terms had not been originally included. Despite taking strain energies determined by Schumaker et al. for cyclic complexes of polyclonal rabbit abs and a bivalent hapten into account for computation of size distribution patterns, the predominant formation of dimers was, nevertheless, again predicted by the modified theory in contrast to the experimental results. Fundamental conformity could only be achieved by further decreasing one of the statistical factors, namely the ring closing factor, which theoretically influences the generation of cyclic dimers. Therefore, referring to the experimental results of Schumaker et al., we postulate a strain energy well above 700 cal/mol for cyclic dimers produced by interacting Ids and anti-Ids. In general, the findings

  1. Surface complexation and precipitate geometry for aqueous Zn(II) sorption on ferrihydrite I: X-ray absorption extended fine structure spectroscopy analysis

    USGS Publications Warehouse

    Waychunas, G.A.; Fuller, C.C.; Davis, J.A.

    2002-01-01

    "Two-line" ferrihydrite samples precipitated and then exposed to a range of aqueous Zn solutions (10-5 to 10-3 M), and also coprecipitated in similar Zn solutions (pH 6.5), have been examined by Zn and Fe K-edge X-ray absorption spectroscopy. Typical Zn complexes on the surface have Zn-O distances of 1.97(0.2) A?? and coordination numbers of about 4.0(0.5), consistent with tetrahedral oxygen coordination. This contrasts with Zn-O distances of 2.11(.02) A?? and coordination numbers of 6 to 7 in the aqueous Zn solutions used in sample preparation. X-ray absorption extended fine structure spectroscopy (EXAFS) fits to the second shell of cation neighbors indicate as many as 4 Zn-Fe neighbors at 3.44(.04) A?? in coprecipitated samples, and about two Zn-Fe neighbors at the same distance in adsorption samples. In both sets of samples, the fitted coordination number of second shell cations decreases as sorption density increases, indicating changes in the number and type of available complexing sites or the onset of competitive precipitation processes. Comparison of our results with the possible geometries for surface complexes and precipitates suggests that the Zn sorption complexes are inner sphere and at lowest adsorption densities are bidentate, sharing apical oxygens with adjacent edge-sharing Fe(O,OH)6 octahedra. Coprecipitation samples have complexes with similar geometry, but these are polydentate, sharing apices with more than two adjacent edge-sharing Fe(O,OH)6 polyhedra. The results are inconsistent with Zn entering the ferrihydrite structure (i.e., solid solution formation) or formation of other Zn-Fe precipitates. The fitted Zn-Fe coordination numbers drop with increasing Zn density with a minimum of about 0.8(.2) at Zn/(Zn + Fe) of 0.08 or more. This change appears to be attributable to the onset of precipitation of zinc hydroxide polymers with mainly tetrahedral Zn coordination. At the highest loadings studied, the nature of the complexes changes further

  2. Geometry and thermal structure of the Menderes Massif Core Complex (Western Turkey), implications for thermal evolution of Hellenic subduction zone

    NASA Astrophysics Data System (ADS)

    Roche, Vincent; Jolivet, Laurent; Guillou-Frottier, Laurent; Tuduri, Johann; Bouchot, Vincent; Beccaletto, Laurent; Lahfid, Abdeltif

    2016-04-01

    The eastern Mediterranean region is one of the most promising geothermal areas, with more than 250 geothermal fields discovered in Turkey (Parlaktuna, 2013), in a region of active tectonics and volcanism. Although the potential of these deep geothermal resources has not been systematically investigated yet, the geothermal activity of the western Turkey area is the most recent signature of the high heat flow (120-140 mW/m²; Aydin, 2005, from Teczan, 1995). Based on Turkish data, 2084 MWt are being utilized for direct applications and most of the energy originates from the Menderes Massif (Baba et al., 2015). This large-scale thermal anomaly at the surface is correlated to a long wavelength east-west increase of surface heat flow that could reflect the thermal state of Aegean subduction zone at depth. In order to better understand and characterize the possible connections between large-scale mantle dynamics and surface processes in space and time, we study the structure and thermal evolution of the Menderes Massif. Both the acceleration of the Aegean extension in the Middle Miocene and the recent escape of Anatolia have been proposed to result from several slab tearing events, the first one being located below western Turkey and the Eastern Aegean Sea. These events have triggered the formation of metamorphic complexes with contrasted exhumation P-T paths. While the extension in the Aegean domain is well-characterized with high-temperature domes in the center and east, the succession of several metamorphic events in the Menderes Massif and their significance in terms of geodynamics is still debated. Hence, the exhumation history is key to understanding the temporal and spatial distribution of the thermal signature of the Hellenic slab and its tearing/detachment. The Menderes Massif displays a large variety of metamorphic facies, from the Barrovian type metamorphism in the Eocene (the Main Menderes Metamorphism) to the coeval (?) HP-LT metamorphism on the southernmost

  3. Fast Reactors

    NASA Astrophysics Data System (ADS)

    Esposito, S.; Pisanti, O.

    The following sections are included: * Elementary Considerations * The Integral Equation to the Neutron Distribution * The Critical Size for a Fast Reactor * Supercritical Reactors * Problems and Exercises

  4. Linguistic geometry for autonomous navigation

    SciTech Connect

    Stilman, B.

    1995-09-01

    To discover the inner properties of human expert heuristics, which were successful in a certain class of complex control systems, we develop a formal theory, the Linguistic Geometry. This paper reports two examples of application of Linguistic Geometry to autonomous navigation of aerospace vehicles that demonstrate dramatic search reduction.

  5. Copper(I) and nickel(II) complexes with 1:1 vs. 1:2 coordination of ferrocenyl hydrazone ligands: do the geometry and composition of complexes affect DNA binding/cleavage, protein binding, antioxidant and cytotoxic activities?

    PubMed

    Krishnamoorthy, Paramasivam; Sathyadevi, Palanisamy; Butorac, Rachel R; Cowley, Alan H; Bhuvanesh, Nattamai S P; Dharmaraj, Nallasamy

    2012-04-21

    A new series of geometrically different complexes containing ferrocenyl hydrazone ligands were synthesised by reacting suitable precursor complex [MCl(2)(PPh(3))(2)] with the ligands HL(1) or HL(2) (where M = Cu(II) or Ni(II); HL(1) = [Cp(2)Fe(CH=N-NH-CO-C(6)H(5))] (1) and HL(2) = [Cp(2)Fe(CH=N-NH-CO-C(5)H(4)N)]) (2). The new complexes of the composition [Cu(L(1))(PPh(3))(2)], (3) [Cu(L(2))(PPh(3))(2)] (4), [Ni(L(1))(2)] (5) and [Ni(L(2))(2)] (6) were characterised by various spectral studies. Among them, complexes 3 and 5 characterised by single crystal X-ray diffraction showed a distorted tetrahedral structure for the former with 1:1 metal-ligand stoichiometry, but a distorted square planar geometry with 1:2 metal-ligand stoichiometry in the case of the latter. Systematic biological investigations like DNA binding, DNA cleavage, protein binding, free radical scavenging and cytotoxicity activities were carried out using all the synthesised compounds and the results obtained were explained on the basis of structure-activity relationships. The binding constant (K(b)) values of the synthesised compounds are found to be in the order of magnitude 10(3)-10(5) M(-1) and also they exhibit significant cleavage of supercoiled (SC) pUC19 DNA in the presence of H(2)O(2) as co-oxidant. The conformational changes of bovine serum albumin (BSA) upon binding with the above complexes were also studied. In addition, concentration dependent free radical scavenging potential of all the synthesised compounds (1-6) was also carried out under in vitro conditions. Assays on the cytotoxicity of the above complexes against HeLa and A431 tumor cells and NIH 3T3 normal cells were also carried out.

  6. Modeling a Packed Bed Reactor Utilizing the Sabatier Process

    NASA Technical Reports Server (NTRS)

    Shah, Malay G.; Meier, Anne J.; Hintze, Paul E.

    2017-01-01

    A numerical model is being developed using Python which characterizes the conversion and temperature profiles of a packed bed reactor (PBR) that utilizes the Sabatier process; the reaction produces methane and water from carbon dioxide and hydrogen. While the specific kinetics of the Sabatier reaction on the RuAl2O3 catalyst pellets are unknown, an empirical reaction rate equation1 is used for the overall reaction. As this reaction is highly exothermic, proper thermal control is of the utmost importance to ensure maximum conversion and to avoid reactor runaway. It is therefore necessary to determine what wall temperature profile will ensure safe and efficient operation of the reactor. This wall temperature will be maintained by active thermal controls on the outer surface of the reactor. Two cylindrical PBRs are currently being tested experimentally and will be used for validation of the Python model. They are similar in design except one of them is larger and incorporates a preheat loop by feeding the reactant gas through a pipe along the center of the catalyst bed. The further complexity of adding a preheat pipe to the model to mimic the larger reactor is yet to be implemented and validated; preliminary validation is done using the smaller PBR with no reactant preheating. When mapping experimental values of the wall temperature from the smaller PBR into the Python model, a good approximation of the total conversion and temperature profile has been achieved. A separate CFD model incorporates more complex three-dimensional effects by including the solid catalyst pellets within the domain. The goal is to improve the Python model to the point where the results of other reactor geometry can be reasonably predicted relatively quickly when compared to the much more computationally expensive CFD approach. Once a reactor size is narrowed down using the Python approach, CFD will be used to generate a more thorough prediction of the reactors performance.

  7. NEUTRONIC REACTOR

    DOEpatents

    Fermi, E.; Zinn, W.H.; Anderson, H.L.

    1958-09-16

    Means are presenied for increasing the reproduction ratio of a gaphite- moderated neutronic reactor by diminishing the neutron loss due to absorption or capture by gaseous impurities within the reactor. This means comprised of a fluid-tight casing or envelope completely enclosing the reactor and provided with a valve through which the casing, and thereby the reactor, may be evacuated of atmospheric air.

  8. Crystal and geometry-optimized structure, Hirshfeld surface analysis and physicochemical studies of a new Co(II) complex with the ligand 2-amino-6-methoxypyrimidine

    NASA Astrophysics Data System (ADS)

    Nbili, W.; Soudani, S.; Kaabi, K.; Wojtaś, M.; Ferretti, V.; Lefebvre, F.; Jelsch, C.; Ben Nasr, C.

    2017-10-01

    The crystal structure of the new complex [Co(C5H7N3O)2(H2O)4](NO3)2ṡ4H2O synthesized in aqueous solution has been determined by single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P 1 bar with lattice parameters: a = 7.3056(2), b = 8.4065(2), c = 10.4724(3) Å, α = 103.9470(19), β = 105.6600(14), γ = 91.1350(18)°, V = 598.54(3) Å3 and Z = 1. The Co(II) central ion is in a slightly distorted octahedral coordination geometry formed by two nitrogen atoms of two 2-amino-6-methoxypyrimidine ligands and four oxygen atoms of coordinated water molecules. The crystal packing is stabilized by intermolecular Osbnd H⋯O, Nsbnd H⋯O and Csbnd H⋯O hydrogen bonds which link the molecules into a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived. The vibrational absorption bands were identified by infrared spectroscopy. The compound was characterized by thermal analysis to determine its thermal behavior with respect to temperature.

  9. Modeling of complex wear behavior associated with grid-to-rod fretting in light water nuclear reactors

    DOE PAGES

    Blau, P. J.; Qu, J.; Lu, R.

    2016-09-21

    One significant concern in the operation of light water nuclear reactors is the fretting wear damage to fuel cladding from flow-induced vibrations. For years, research on the grid-to-rod fretting (GTRF) phenomena has been underway in countries where nuclear power production is a significant industry. Under the auspices of the U.S. Department of Energy Consortium for Advanced Simulation of Light Water Reactors, an effort has been underway to develop and test an engineering wear model for zirconium alloy fuel rod cladding against a supporting grid. Furthermore, the multi-stage model accounts for oxide layers and wear rate transitions. Our paper describes themore » basis for a GTRF engineering wear model, the physical significance of the wear factor it contains, and recent progress toward model validation based on a fretting wear testing apparatus that accounts for coolant temperature, pressure, and the presence of periodic impacts (gaps) in grid/rod contact.« less

  10. Modeling of complex wear behavior associated with grid-to-rod fretting in light water nuclear reactors

    SciTech Connect

    Blau, P. J.; Qu, J.; Lu, R.

    2016-09-21

    One significant concern in the operation of light water nuclear reactors is the fretting wear damage to fuel cladding from flow-induced vibrations. For years, research on the grid-to-rod fretting (GTRF) phenomena has been underway in countries where nuclear power production is a significant industry. Under the auspices of the U.S. Department of Energy Consortium for Advanced Simulation of Light Water Reactors, an effort has been underway to develop and test an engineering wear model for zirconium alloy fuel rod cladding against a supporting grid. Furthermore, the multi-stage model accounts for oxide layers and wear rate transitions. Our paper describes the basis for a GTRF engineering wear model, the physical significance of the wear factor it contains, and recent progress toward model validation based on a fretting wear testing apparatus that accounts for coolant temperature, pressure, and the presence of periodic impacts (gaps) in grid/rod contact.

  11. Modeling of complex wear behavior associated with grid-to-rod fretting in light water nuclear reactors

    SciTech Connect

    Blau, P. J.; Qu, J.; Lu, R.

    2016-09-21

    One significant concern in the operation of light water nuclear reactors is the fretting wear damage to fuel cladding from flow-induced vibrations. For years, research on the grid-to-rod fretting (GTRF) phenomena has been underway in countries where nuclear power production is a significant industry. Under the auspices of the U.S. Department of Energy Consortium for Advanced Simulation of Light Water Reactors, an effort has been underway to develop and test an engineering wear model for zirconium alloy fuel rod cladding against a supporting grid. Furthermore, the multi-stage model accounts for oxide layers and wear rate transitions. Our paper describes the basis for a GTRF engineering wear model, the physical significance of the wear factor it contains, and recent progress toward model validation based on a fretting wear testing apparatus that accounts for coolant temperature, pressure, and the presence of periodic impacts (gaps) in grid/rod contact.

  12. Modeling of Complex Wear Behavior Associated with Grid-to-Rod Fretting in Light Water Nuclear Reactors

    NASA Astrophysics Data System (ADS)

    Blau, P. J.; Qu, J.; Lu, R.

    2016-11-01

    Fretting wear damage to fuel cladding from flow-induced vibrations can be a significant concern in the operation of light water nuclear reactors. For years, research on the grid-to-rod fretting (GTRF) phenomena has been underway in countries where nuclear power production is a significant industry. Under the auspices of the U.S. Department of Energy Consortium for Advanced Simulation of Light Water Reactors, an effort has been underway to develop and test an engineering wear model for zirconium alloy fuel rod cladding against a supporting grid. The multi-stage model accounts for oxide layers and wear rate transitions. This paper describes the basis for a GTRF engineering wear model, the physical significance of the wear factor it contains, and recent progress toward model validation based on a fretting wear testing apparatus that accounts for coolant temperature, pressure, and the presence of periodic impacts (gaps) in grid/rod contact.

  13. Integrating sequencing batch reactor with bio-electrochemical treatment for augmenting remediation efficiency of complex petrochemical wastewater.

    PubMed

    Yeruva, Dileep Kumar; Jukuri, Srinivas; Velvizhi, G; Naresh Kumar, A; Swamy, Y V; Venkata Mohan, S

    2015-01-01

    The present study evaluates the sequential integration of two advanced biological treatment methods viz., sequencing batch reactor (SBR) and bioelectrochemical treatment systems (BET) for the treatment of real-field petrochemical wastewater (PCW). Initially two SBR reactors were operated in aerobic (SBR(Ae)) and anoxic (SBR(Ax)) microenvironments with an organic loading rate (OLR) of 9.68 kg COD/m(3)-day. Relatively, SBR(Ax) showed higher substrate degradation (3.34 kg COD/m(3)-day) compared to SBR(Ae) (2.9 kg COD/m(3)-day). To further improve treatment efficiency, the effluents from SBR process were fed to BET reactors. BET(Ax) depicted higher SDR (1.92 kg COD/m(3)-day) with simultaneous power generation (17.12 mW/m(2)) followed by BET(Ae) (1.80 kg COD/m(3)-day; 14.25 mW/m(2)). Integrating both the processes documented significant improvement in COD removal efficiency due to the flexibility of combining multiple microenvironments sequentially. Results were supported with GC-MS and FTIR, which confirmed the increment in biodegradability of wastewater.

  14. A One-group, One-dimensional Transport Benchmark in Cylindrical Geometry

    SciTech Connect

    Barry Ganapol; Abderrafi M. Ougouag

    2006-06-01

    A 1-D, 1-group computational benchmark in cylndrical geometry is described. This neutron transport benchmark is useful for evaluating reactor concepts that possess azimuthal symmetry such as a pebble-bed reactor.

  15. Moon base reactor system

    NASA Technical Reports Server (NTRS)

    Chavez, H.; Flores, J.; Nguyen, M.; Carsen, K.

    1989-01-01

    The objective of our reactor design is to supply a lunar-based research facility with 20 MW(e). The fundamental layout of this lunar-based system includes the reactor, power conversion devices, and a radiator. The additional aim of this reactor is a longevity of 12 to 15 years. The reactor is a liquid metal fast breeder that has a breeding ratio very close to 1.0. The geometry of the core is cylindrical. The metallic fuel rods are of beryllium oxide enriched with varying degrees of uranium, with a beryllium core reflector. The liquid metal coolant chosen was natural lithium. After the liquid metal coolant leaves the reactor, it goes directly into the power conversion devices. The power conversion devices are Stirling engines. The heated coolant acts as a hot reservoir to the device. It then enters the radiator to be cooled and reenters the Stirling engine acting as a cold reservoir. The engines' operating fluid is helium, a highly conductive gas. These Stirling engines are hermetically sealed. Although natural lithium produces a lower breeding ratio, it does have a larger temperature range than sodium. It is also corrosive to steel. This is why the container material must be carefully chosen. One option is to use an expensive alloy of cerbium and zirconium. The radiator must be made of a highly conductive material whose melting point temperature is not exceeded in the reactor and whose structural strength can withstand meteor showers.

  16. Moon base reactor system

    NASA Technical Reports Server (NTRS)

    Chavez, H.; Flores, J.; Nguyen, M.; Carsen, K.

    1989-01-01

    The objective of our reactor design is to supply a lunar-based research facility with 20 MW(e). The fundamental layout of this lunar-based system includes the reactor, power conversion devices, and a radiator. The additional aim of this reactor is a longevity of 12 to 15 years. The reactor is a liquid metal fast breeder that has a breeding ratio very close to 1.0. The geometry of the core is cylindrical. The metallic fuel rods are of beryllium oxide enriched with varying degrees of uranium, with a beryllium core reflector. The liquid metal coolant chosen was natural lithium. After the liquid metal coolant leaves the reactor, it goes directly into the power conversion devices. The power conversion devices are Stirling engines. The heated coolant acts as a hot reservoir to the device. It then enters the radiator to be cooled and reenters the Stirling engine acting as a cold reservoir. The engines' operating fluid is helium, a highly conductive gas. These Stirling engines are hermetically sealed. Although natural lithium produces a lower breeding ratio, it does have a larger temperature range than sodium. It is also corrosive to steel. This is why the container material must be carefully chosen. One option is to use an expensive alloy of cerbium and zirconium. The radiator must be made of a highly conductive material whose melting point temperature is not exceeded in the reactor and whose structural strength can withstand meteor showers.

  17. Regional seismic reflection line, southern Illinois Basin, provides new data on Cambrian rift geometry, Hicks Dome genesis, and the Fluorspar Area Fault Complex

    SciTech Connect

    Potter, C.J.; Goldhaber, M.B.; Taylor, C.D. ); Heigold, P.C. )

    1992-01-01

    Detailed studies of the subsurface structure of the Cambrian Reelfoot rift (RFR) in the Midwestern US provide important insights into continental rifting processes and into the structural fabric of a zone of modern intracratonic seismicity (New Madrid zone). High-quality oil industry seismic reflection data show that in the area of transition between the RFR and the Rough Creek Graben (RCG) the geometry of the Cambrian rift system is that of a half-graben that thickens to the southeast. This contrasts with the northward-thickening half-graben observed to the east in the RCG and with the more symmetric graben to the south in the RFR. An 82.8-km segment of a northwest-southeast seismic reflection profile in southeastern Illinois and western Kentucky shows that near Hicks Dome, Illinois, Middle and Lower Cambrian syn-rift sedimentary rocks occupy about 0.35 s (two-way travel time) on the seismic reflection section (corresponding to a thickness of about 970 m). This stratigraphic interval occupies about 0.45 s (1,250 m) near the Ohio river and is thickest against the Tabb Fault System (TFS) in Kentucky, where it occupies 0.7 s (1,940 m). The seismic data show that in this part of the Cambrian rift the master fault was part of the TFS and that normal displacement on the TFS continued through middle Paleozoic time. The seismic data also provide new information on the late Paleozoic development of Hicks-Dome and the surrounding Fluorspar Area Fault Complex (FAFC) in southeastern Illinois and western Kentucky. A series of grabens and horsts in the FAFC document a late Paleozoic reactivation of the RFR. Comparison of the reflection data with surface mineralization patterns shows that in most cases mineralized graben-bounding faults clearly cut basement or are splays from faults that cut basement.

  18. Completion summary for boreholes USGS 140 and USGS 141 near the Advanced Test Reactor Complex, Idaho National Laboratory, Idaho

    USGS Publications Warehouse

    Twining, Brian V.; Bartholomay, Roy C.; Hodges, Mary K.V.

    2014-01-01

    organic compounds, stable isotopes, and radionuclides. Water samples from both wells indicated that concentrations of tritium, sulfate, and chromium were affected by wastewater disposal practices at the Advanced Test Reactor Complex. Most constituents in water from wells USGS 140 and USGS 141 had concentrations similar to concentrations in well USGS 136, which is upgradient from wells USGS 140 and USGS 141.

  19. Feasibility of bioengineered two-stages sequential batch reactor and filtration-adsorption process for complex agrochemical effluent.

    PubMed

    Manekar, Pravin; Biswas, Rima; Urewar, Chaitali; Pal, Sukdeb; Nandy, Tapas

    2013-11-01

    In the present study, the feasibility of a bioengineered two-stages sequential batch reactor (BTSSBR) followed by filtration-adsorption process was investigated to treat the agrochemical effluent by overcoming factor affecting process stability such as microbial imbalance and substrate sensitivity. An air stripper stripped 90% of toxic ammonia, and combined with other streams for bio-oxidation and filtration-adsorption. The BTSSBR system achieved bio-oxidation at 6 days hydraulic retention time by fending off microbial imbalance and substrate sensitivity. The maximum reduction in COD and BOD by heterotrophic bacteria in the first reactor was 87% and 90%, respectively. Removal of toxic ammoniacal-nitrogen by autotrophic bacteria in a post-second stage bio-oxidation was 97%. The optimum filtration and adsorption of pollutants were achieved at a filtration rate of 10 and 9 m(3)m(-2)h(-1), respectively. The treatment scheme comprising air stripper, BTSSBR and filtration-adsorption process showed a great promise for treating the agrochemical effluent.

  20. Redox effects on the coordination geometry and heme conformation of bis(N-methylimidazole) complexes of superstructured Fe-porphyrins. A spectroscopic study.

    PubMed

    Le Moigne, Carole; Picaud, Thierry; Boussac, Alain; Loock, Bernard; Momenteau, Michel; Desbois, Alain

    2009-11-02

    .77. All these EPR data were converted in terms of dihedral angle formed by the rings of the axial ligands. The RR spectra of the Fe(III)BHP(+) and Fe(III)PFP(+) complexes exhibited variable frequencies for the structure-sensitive nu(2) and nu(8) lines (1558-1563 cm(-1) and 386-401 cm(-1), respectively). In considering the ability of the different superstructures to stabilize particular out-of-plane distortions, this vibrational information was analyzed in terms of heme structure through changes in core size and Fe-N(pyrrole) bond length, in relation to changes in coordination geometry. The bis(N-methylimidazole) complex of Fe(III)[((C(3))(2)phi)(2)](+) was found to be the most distorted with a strongly ruffled tetrapyrrole. Because of a handle asymmetry, the heme conformation of the bis(N-methylimidazole) complex of Fe(III)[((C(3))(2)phi)(C(12))](+) was deduced to be a composition of ruffled and domed structures. The heme structure of the other complexes is a mixture of ruffled and saddled or ruffled and waved conformations. Taking into account our previous data on the ferrous series, this investigation provides information about the reorganization of the heme structure upon iron oxidation. The general trend is a decrease of either the core-size, or the Fe-N(pyrrole) bond length, or both. However, we demonstrated that the heme superstructures precisely control the nature and the extent of the tetrapyrrole reshaping. These results point out similar possible effect in the heme proteins, considering both an analogy between porphyrin superstructures and amino acids forming the heme sites and the diversity of the heme environments in the proteins.

  1. BOILING REACTORS

    DOEpatents

    Untermyer, S.

    1962-04-10

    A boiling reactor having a reactivity which is reduced by an increase in the volume of vaporized coolant therein is described. In this system unvaporized liquid coolant is extracted from the reactor, heat is extracted therefrom, and it is returned to the reactor as sub-cooled liquid coolant. This reduces a portion of the coolant which includes vaporized coolant within the core assembly thereby enhancing the power output of the assembly and rendering the reactor substantially self-regulating. (AEC)

  2. NEUTRONIC REACTOR

    DOEpatents

    Daniels, F.

    1959-10-27

    A reactor in which at least a portion of the moderator is in the form of movable refractory balls is described. In addition to their moderating capacity, these balls may serve as carriers for fissionable material or fertile material, or may serve in a coolant capacity to remove heat from the reactor. A pneumatic system is used to circulate the balls through the reactor.

  3. NUCLEAR REACTOR

    DOEpatents

    Treshow, M.

    1961-09-01

    A boiling-water nuclear reactor is described wherein control is effected by varying the moderator-to-fuel ratio in the reactor core. This is accomplished by providing control tubes containing a liquid control moderator in the reactor core and providing means for varying the amount of control moderatcr within the control tubes.

  4. Broad-Application Test Reactor

    SciTech Connect

    Motloch, C.G.

    1992-05-01

    This report is about a new, safe, and operationally efficient DOE reactor of nuclear research and testing proposed for the early to mid- 21st Century. Dubbed the Broad-Application Test Reactor (BATR), the proposed facility incorporates a multiple-application, multiple-mission design to support DOE programs such as naval reactors and space power and propulsion, as well as research in medical, science, isotope, and electronics arenas. DOE research reactors are aging, and implementing major replacement projects requires long lead times. Primary design drivers include safety, low risk, minimum operation cost, mission flexibility, waste minimization, and long life. Scientists and engineers at the Idaho National Engineering Laboratory are evaluating possible fuel forms, structural materials, reactor geometries, coolants, and moderators.

  5. Broad-Application Test Reactor

    SciTech Connect

    Motloch, C.G.

    1992-05-01

    This report is about a new, safe, and operationally efficient DOE reactor of nuclear research and testing proposed for the early to mid- 21st Century. Dubbed the Broad-Application Test Reactor (BATR), the proposed facility incorporates a multiple-application, multiple-mission design to support DOE programs such as naval reactors and space power and propulsion, as well as research in medical, science, isotope, and electronics arenas. DOE research reactors are aging, and implementing major replacement projects requires long lead times. Primary design drivers include safety, low risk, minimum operation cost, mission flexibility, waste minimization, and long life. Scientists and engineers at the Idaho National Engineering Laboratory are evaluating possible fuel forms, structural materials, reactor geometries, coolants, and moderators.

  6. CONVECTION REACTOR

    DOEpatents

    Hammond, R.P.; King, L.D.P.

    1960-03-22

    An homogeneous nuclear power reactor utilizing convection circulation of the liquid fuel is proposed. The reactor has an internal heat exchanger looated in the same pressure vessel as the critical assembly, thereby eliminating necessity for handling the hot liquid fuel outside the reactor pressure vessel during normal operation. The liquid fuel used in this reactor eliminates the necessity for extensive radiolytic gas rocombination apparatus, and the reactor is resiliently pressurized and, without any movable mechanical apparatus, automatically regulates itself to the condition of criticality during moderate variations in temperature snd pressure and shuts itself down as the pressure exceeds a predetermined safe operating value.

  7. Research reactors

    SciTech Connect

    Tonneson, L.C.; Fox, G.J.

    1996-04-01

    There are currently 284 research reactors in operation, and 12 under construction around the world. Of the operating reactors, nearly two-thirds are used exclusively for research, and the rest for a variety of purposes, including training, testing, and critical assembly. For more than 50 years, research reactor programs have contributed greatly to the scientific and educational communities. Today, six of the world`s research reactors are being shut down, three of which are in the USA. With government budget constraints and the growing proliferation concerns surrounding the use of highly enriched uranium in some of these reactors, the future of nuclear research could be impacted.

  8. Reactor Design from a Stability Viewpoint.

    ERIC Educational Resources Information Center

    Perlmutter, D. D.

    1978-01-01

    This course uses stability as a central theme around which to organize a wide range of reactor concerns. This approach brings together the subject matter of catalyst particles with that of well-stirred vessels and tubular reactor geometry. (Author/BB)

  9. Reactor Design from a Stability Viewpoint.

    ERIC Educational Resources Information Center

    Perlmutter, D. D.

    1978-01-01

    This course uses stability as a central theme around which to organize a wide range of reactor concerns. This approach brings together the subject matter of catalyst particles with that of well-stirred vessels and tubular reactor geometry. (Author/BB)

  10. Reactors for High Solid Loading Pretreatment of Lignocellulosic Biomass.

    PubMed

    Zhang, Jian; Hou, Weiliang; Bao, Jie

    2016-01-01

    The review summarized the types, the geometry, and the design principle of pretreatment reactors at high solid loading of lignocellulose material. Among the reactors used, the explosion reactors and the helical stirring reactors are to be considered as the practical form for high solids loading pretreatment operation; the comminution reactors and the extruder reactors are difficult to be used as an independent unit, but possible to be used in the combined form with other types of reactors. The principles of the pretreatment reactor design at high solid loading were discussed and several basic principles for the design were proposed. This review provided useful information for choosing the reactor types and designing the geometry of pretreatment operation at the high solids loading.

  11. Energy deposition in STARFIRE reactor components

    SciTech Connect

    Gohar, Y.; Brooks, J.N.

    1985-04-01

    The energy deposition in the STARFIRE commercial tokamak reactor was calculated based on detailed models for the different reactor components. The heat deposition and the 14 MeV neutron flux poloidal distributions in the first wall were obtained. The poloidal surface heat load distribution in the first wall was calculated from the plasma radiation. The Monte Carlo method was used for the calculation to allow an accurate modeling for the reactor geometry.

  12. EBT reactor analysis

    SciTech Connect

    Uckan, N. A.; Jaeger, E. F.; Santoro, R. T.; Spong, D. A.; Uckan, T.; Owen, L. W.; Barnes, J. M.; McBride, J. B.

    1983-08-01

    This report summarizes the results of a recent ELMO Bumpy Torus (EBT) reactor study that includes ring and core plasma properties with consistent treatment of coupled ring-core stability criteria and power balance requirements. The principal finding is that constraints imposed by these coupling and other physics and technology considerations permit a broad operating window for reactor design optimization. Within this operating window, physics and engineering systems analysis and cost sensitivity studies indicate that reactors with <..beta../sub core/> approx. 6 to 10%, P approx. 1200 to 1700 MW(e), wall loading approx. 1.0 to 2.5 MW/m/sup 2/, and recirculating power fraction (including ring-sustaining power and all other reactors auxiliaries) approx. 10 to 15% are possible. A number of concept improvements are also proposed that are found to offer the potential for further improvement of the reactor size and parameters. These include, but are not limited to, the use of: (1) supplementary coils or noncircular mirror coils to improve magnetic geometry and reduce size, (2) energetic ion rings to improve ring power requirements, (3) positive potential to enhance confinement and reduce size, and (4) profile control to improve stability and overall fusion power density.

  13. Geometry in the Computer Age.

    ERIC Educational Resources Information Center

    Scott, Paul

    1988-01-01

    Discusses the use of computer graphics in the teaching of geometry. Describes five types of geometry: Euclidean geometry, transformation geometry, coordinate geometry, three-dimensional geometry, and geometry of convex sets. (YP)

  14. An improved combinatorial geometry model for arbitrary geometry in DSMC

    NASA Astrophysics Data System (ADS)

    Kargaran, H.; Minuchehr, A.; Zolfaghari, A.

    2017-03-01

    This paper focuses on a new direct simulation Monte Carlo (DSMC) code based on combinatorial geometry (CG) for simulation of any rarefied gas flow. The developed code, called DgSMC-A, has been supplied with an improved CG modeling able to significantly optimize the particle-tracking process, resulting in a highly reduced runtime compared to the conventional codes. The improved algorithm inserts a grid over the geometry and saves those grid elements containing some part of the geometry border. Since only a small part of a grid is engaged with the geometry border, significant time can be saved using the proposed algorithm. Embedding the modified algorithm in the DgSMC-A resulted in a fast, robust and self-governing code needless to any mesh generator. The code completely handles complex geometries created with first-and second-order surfaces. In addition, we developed a new surface area calculator in the CG methodology for complex geometries based on the Monte Carlo method with acceptable accuracy. Several well-known test cases are examined to indicate the code ability to deal with a wide range of realistic problems. Results are also found to be in good agreement with references and experimental data.

  15. Geometry of sorbed arsenate on ferrihydrite and crystalline FeOOH: Re-evaluation of EXAFS results and topological factors in predicting sorbate geometry, and evidence for monodentate complexes

    USGS Publications Warehouse

    Waychunas , Glenn A.; Davis, James A.; Fuller, Christopher C.

    1995-01-01

    Manceau's (1995) reinterpretation of some of our EXAFS results (Waychunas et al., 1993) has been analyzed using both old and newly collected data in an attempt to clarify the nature of proposed monodentate and edge-sharing bidentate arsenate complexes on the ferrihydrite surface. It is shown that EXAFS analysis utilizing data with sufficient k-range does indicate the presence of relatively short AsFe bonds, suggestive of an edge-sharing complex as indicated by Manceau (1995). However, a variety of data analysis factors and crystal chemical considerations create doubt in this assignment. Most significantly, X-ray scattering data collected on a sample of ferrihydrite with a large density of sorbed arsenate, which should show a substantial fraction of the edge-sharing complex, does not show any such correlation within fitting uncertainty. We also suggest that it is unnecessary to invoke the presence of edge-sharing bidentate arsenate to explain the surface growth poisoning of ferrihydrite with increasing sorbed arsenate, as Manceau (1995) claims.Further, we show that a model based on the topology of close packed oxygen ions offers a clear explanation why monodentate arsenate should appear on some surfaces and not on others, and why differing AsFe distances might be observed on a single surface with a single type of complex. This model also explains why bidentate sorbed arsenate can occupy positions with consistent “tilt” angles. Without such consistency, the sorbed arsenate would be highly positionally disordered, and difficult to detect accurately via EXAFS methods.

  16. NEUTRONIC REACTOR

    DOEpatents

    Fraas, A.P.; Mills, C.B.

    1961-11-21

    A neutronic reactor in which neutron moderation is achieved primarily in its reflector is described. The reactor structure consists of a cylindrical central "island" of moderator and a spherical moderating reflector spaced therefrom, thereby providing an annular space. An essentially unmoderated liquid fuel is continuously passed through the annular space and undergoes fission while contained therein. The reactor, because of its small size, is particularly adapted for propulsion uses, including the propulsion of aircraft. (AEC)

  17. REACTOR COOLING

    DOEpatents

    Quackenbush, C.F.

    1959-09-29

    A nuclear reactor with provisions for selectively cooling the fuel elements is described. The reactor has a plurality of tubes extending throughout. Cylindrical fuel elements are disposed within the tubes and the coolant flows through the tubes and around the fuel elements. The fuel elements within the central portion of the reactor are provided with roughened surfaces of material. The fuel elements in the end portions of the tubes within the reactor are provlded with low conduction jackets and the fuel elements in the region between the central portion and the end portions are provided with smooth surfaces of high heat conduction material.

  18. Antiplatelet agents affecting the interaction of Tissue Factor-Factor VIIa complex with Factor X in a continuous-flow reactor.

    PubMed

    Gir, S; Reavis, R; Turitto, V T; Gollamudi, R

    1996-02-01

    The purpose of the present study was to examine the role of antithrombotic agents in the activation of Factor X in the presence of the Tissue Factor-Factor VIIa (TF-VIIa) complex in a continuous-flow reactor. Tissue Factor immobilized in a phospholipid bilayer on the inner surface of a capillary tube (internal diameter = 0.27 mm) was exposed to a perfusate containing Factors VIIa and X flowing at a flow rate of 12.7 microliters/min, corresponding to a wall shear rate of 100 s-1. Factor Xa (the activated form of Factor X) in the effluent was determined by a chromogenic assay. The effectiveness of two platelet aggregation inhibitors, alpha,alpha'-bis-[3-(N,N-diethylcarbamoyl)piperidino-p-xylene dihydrobromide (A-1) and alpha,alpha'-bis-[3-N-benzyl-N-methylcarbamoyl)piperidino]-p-xylen e dihydrobromide (A-4) in inhibiting Factor X activation is reported here. The results suggest that the Tissue Factor pathway, mediated through TF-VIIa complex, produces significantly lower levels of Factor Xa in the presence of compounds A-1 and A-4. On the basis of these findings, it appears that the anticoagulation action of these compounds reinforces their platelet aggregation-inhibitory properties. These carbamoylpiperidines (nipecotamides) therefore appear to be useful antithrombotic agents.

  19. Visuospatial Working Memory in Intuitive Geometry, and in Academic Achievement in Geometry

    ERIC Educational Resources Information Center

    Giofre, David; Mammarella, Irene C.; Ronconi, Lucia; Cornoldi, Cesare

    2013-01-01

    A study was conducted on the involvement of visuospatial working memory (VSWM) in intuitive geometry and in school performance in geometry at secondary school. A total of 166 pupils were administered: (1) six VSWM tasks, comprising simple storage and complex span tasks; and (2) the intuitive geometry task devised by Dehaene, Izard, Pica, and…

  20. Visuospatial Working Memory in Intuitive Geometry, and in Academic Achievement in Geometry

    ERIC Educational Resources Information Center

    Giofre, David; Mammarella, Irene C.; Ronconi, Lucia; Cornoldi, Cesare

    2013-01-01

    A study was conducted on the involvement of visuospatial working memory (VSWM) in intuitive geometry and in school performance in geometry at secondary school. A total of 166 pupils were administered: (1) six VSWM tasks, comprising simple storage and complex span tasks; and (2) the intuitive geometry task devised by Dehaene, Izard, Pica, and…

  1. INTEGRATING GEOPHYSICS, GEOLOGY, AND HYDROLOGY TO DETERMINE BEDROCK GEOMETRY CONTROLS ON THE ORIGIN OF ISOLATED MEADOW COMPLEXES WITHIN THE CENTRAL GREAT BASIN, NEVADA

    EPA Science Inventory

    Riparian meadow complexes found in mountain ranges of the Central Great Basin physiographic region (western United States) are of interest to researchers as they contain significant biodiversity relative to the surrounding basin areas. These meadow complexes are currently degradi...

  2. INTEGRATING GEOPHYSICS, GEOLOGY, AND HYDROLOGY TO DETERMINE BEDROCK GEOMETRY CONTROLS ON THE ORIGIN OF ISOLATED MEADOW COMPLEXES WITHIN THE CENTRAL GREAT BASIN, NEVADA

    EPA Science Inventory

    Riparian meadow complexes found in mountain ranges of the Central Great Basin physiographic region (western United States) are of interest to researchers as they contain significant biodiversity relative to the surrounding basin areas. These meadow complexes are currently degradi...

  3. Development and experimental qualification of a calculation scheme for the evaluation of gamma heating in experimental reactors. Application to MARIA and Jules Horowitz (JHR) MTR Reactors

    SciTech Connect

    Tarchalski, M.; Pytel, K.; Wroblewska, M.; Marcinkowska, Z.; Boettcher, A.; Prokopowicz, R.; Sireta, P.; Gonnier, C.; Bignan, G.; Lyoussi, A.; Fourmentel, D.; Barbot, L.; Villard, J.F.; Destouches, C.; Reynard-Carette, C.; Brun, J.; Jagielski, J.; Luks, A.

    2015-07-01

    Precise computational determination of nuclear heating which consists predominantly of gamma heating (more than 80 %) is one of the challenges in material testing reactor exploitation. Due to sophisticated construction and conditions of experimental programs planned in JHR it became essential to use most accurate and precise gamma heating model. Before the JHR starts to operate, gamma heating evaluation methods need to be developed and qualified in other experimental reactor facilities. This is done inter alia using OSIRIS, MINERVE or EOLE research reactors in France. Furthermore, MARIA - Polish material testing reactor - has been chosen to contribute to the qualification of gamma heating calculation schemes/tools. This reactor has some characteristics close to those of JHR (beryllium usage, fuel element geometry). To evaluate gamma heating in JHR and MARIA reactors, both simulation tools and experimental program have been developed and performed. For gamma heating simulation, new calculation scheme and gamma heating model of MARIA have been carried out using TRIPOLI4 and APOLLO2 codes. Calculation outcome has been verified by comparison to experimental measurements in MARIA reactor. To have more precise calculation results, model of MARIA in TRIPOLI4 has been made using the whole geometry of the core. This has been done for the first time in the history of MARIA reactor and was complex due to cut cone shape of all its elements. Material composition of burnt fuel elements has been implemented from APOLLO2 calculations. An experiment for nuclear heating measurements and calculation verification has been done in September 2014. This involved neutron, photon and nuclear heating measurements at selected locations in MARIA reactor using in particular Rh SPND, Ag SPND, Ionization Chamber (all three from CEA), KAROLINA calorimeter (NCBJ) and Gamma Thermometer (CEA/SCK CEN). Measurements were done in forty points using four channels. Maximal nuclear heating evaluated from

  4. NEUTRONIC REACTOR

    DOEpatents

    Wigner, E.P.

    1958-04-22

    A nuclear reactor for isotope production is described. This reactor is designed to provide a maximum thermal neutron flux in a region adjacent to the periphery of the reactor rather than in the center of the reactor. The core of the reactor is generally centrally located with respect tn a surrounding first reflector, constructed of beryllium. The beryllium reflector is surrounded by a second reflector, constructed of graphite, which, in tune, is surrounded by a conventional thermal shield. Water is circulated through the core and the reflector and functions both as a moderator and a coolant. In order to produce a greatsr maximum thermal neutron flux adjacent to the periphery of the reactor rather than in the core, the reactor is designed so tbat the ratio of neutron scattering cross section to neutron absorption cross section averaged over all of the materials in the reflector is approximately twice the ratio of neutron scattering cross section to neutron absorption cross section averaged over all of the material of the core of the reactor.

  5. Reactor building

    SciTech Connect

    Hista, J. C.

    1984-09-18

    Reactor building comprising a vessel shaft anchored in a slab which is peripherally locked. This reactor building comprises a confinement enclosure within which are positioned internal structures constituted by an internal structure floor, a vessel shaft, a slab being positioned between the general floor and the internal structure floor, the vesse

  6. NEUTRONIC REACTOR

    DOEpatents

    Metcalf, H.E.; Johnson, H.W.

    1961-04-01

    BS>A nuclear reactor incorporating fuel rods passing through a moderator and including tubes of a material of higher Thermal conductivity than the fuel in contact with the fuel is described. The tubes extend beyond the active portion of the reactor into contant with a fiuld coolant.

  7. Multi-Physics Demonstration Problem with the SHARP Reactor Simulation Toolkit

    SciTech Connect

    Merzari, E.; Shemon, E. R.; Yu, Y. Q.; Thomas, J. W.; Obabko, A.; Jain, Rajeev; Mahadevan, Vijay; Tautges, Timothy; Solberg, Jerome; Ferencz, Robert Mark; Whitesides, R.

    2015-12-21

    This report describes to employ SHARP to perform a first-of-a-kind analysis of the core radial expansion phenomenon in an SFR. This effort required significant advances in the framework Multi-Physics Demonstration Problem with the SHARP Reactor Simulation Toolkit used to drive the coupled simulations, manipulate the mesh in response to the deformation of the geometry, and generate the necessary modified mesh files. Furthermore, the model geometry is fairly complex, and consistent mesh generation for the three physics modules required significant effort. Fully-integrated simulations of a 7-assembly mini-core test problem have been performed, and the results are presented here. Physics models of a full-core model of the Advanced Burner Test Reactor have also been developed for each of the three physics modules. Standalone results of each of the three physics modules for the ABTR are presented here, which provides a demonstration of the feasibility of the fully-integrated simulation.

  8. Benchmark specifications and data requirements for initial modeling of the China experimental fast reactor.

    SciTech Connect

    Fanning, T. H.; Nuclear Engineering Division

    2010-06-04

    A specification is proposed for an initial transient benchmark analysis of the China Experimental Fast Reactor design based on the analysis capabilities of the SAS4A/SASSYS-1 code. For the initial benchmark, a single-channel protected transient overpower accident is defined. Reactivity feedback coefficients will not be required and simplified material properties are recommended. This report also describes the data required for developing the modeling input. This data includes assembly geometry, reactor power distributions, kinetics and decay heat data, and material properties. Comparisons of benchmark results will take place at a future SAS4A/SASSYS-1 training meeting planned to occur at Argonne National Laboratory. Future benchmark specifications will be planned to expand upon this initial model to include more complex reactivity feedback models, material properties, additional assembly geometry, and primary and intermediate coolant systems.

  9. Geometry in Medias Res

    ERIC Educational Resources Information Center

    Cukier, Mimi; Asdourian, Tony; Thakker, Anand

    2012-01-01

    Geometry provides a natural window into what it is like to do mathematics. In the world of geometry, playful experimentation is often more fruitful than following a procedure, and logic plus a few axioms can open new worlds. Nonetheless, teaching a geometry course in a way that combines both rigor and play can be difficult. Many geometry courses…

  10. Geometry in Medias Res

    ERIC Educational Resources Information Center

    Cukier, Mimi; Asdourian, Tony; Thakker, Anand

    2012-01-01

    Geometry provides a natural window into what it is like to do mathematics. In the world of geometry, playful experimentation is often more fruitful than following a procedure, and logic plus a few axioms can open new worlds. Nonetheless, teaching a geometry course in a way that combines both rigor and play can be difficult. Many geometry courses…

  11. Temperature dependence of the crystal structure and g-values of trans-diaquabis(methoxyacetato)copper(II): evidence for a thermal equilibrium between complexes with tetragonally elongated and compressed geometries.

    PubMed

    Simmons, Charles J; Stratemeier, Horst; Hitchman, Michael A; Reinen, Dirk; Masters, Vanessa M; Riley, Mark J

    2011-06-06

    The crystal structures of trans-diaquabis(methoxyacetato)copper(II) and the isostructural nickel(II) complex have been determined over a wide temperature range. In conjunction with the reported behavior of the g-values, the structural data suggest that the copper(II) compound exhibits a thermal equilibrium between three structural forms, two having orthorhombically distorted, tetragonally elongated geometries but with the long and intermediate bonds to different atoms, and the third with a tetragonally compressed geometry. This is apparently the first reported example of a copper(II) complex undergoing an equilibrium between tetragonally elongated and compressed forms. The optical spectrum of single crystals of the copper(II) compound is used to obtain metal-ligand bonding parameters which yield the g-values of the compressed form of the complex and hence the proportions of the complex in each structural form at every temperature. When combined with estimates of the Jahn-Teller distortions of the different forms, the latter produce excellent agreement with the observed temperature dependence of the bond lengths. The behavior of an infrared combination band is consistent with such a thermal equilibrium, as is the temperature dependence of the thermal ellipsoid parameters and the XAFS. The potential surfaces of the different forms of the copper(II) complex have been calculated by a model based upon Jahn-Teller coupling. It is suggested that cooperative effects may cause the development of the population of tetragonally compressed complexes, and the crystal packing is consistent with this hypothesis, though the present model may oversimplify the diversity of structural forms present at high temperature. © 2011 American Chemical Society

  12. Digital computer operation of a nuclear reactor

    DOEpatents

    Colley, R.W.

    1982-06-29

    A method is described for the safe operation of a complex system such as a nuclear reactor using a digital computer. The computer is supplied with a data base containing a list of the safe state of the reactor and a list of operating instructions for achieving a safe state when the actual state of the reactor does not correspond to a listed safe state, the computer selects operating instructions to return the reactor to a safe state.

  13. Digital computer operation of a nuclear reactor

    DOEpatents

    Colley, Robert W.

    1984-01-01

    A method is described for the safe operation of a complex system such as a nuclear reactor using a digital computer. The computer is supplied with a data base containing a list of the safe state of the reactor and a list of operating instructions for achieving a safe state when the actual state of the reactor does not correspond to a listed safe state, the computer selects operating instructions to return the reactor to a safe state.

  14. 2013 Annual Industrial Wastewater Reuse Report for the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    Mike Lewis

    2014-02-01

    This report describes conditions, as required by the state of Idaho Industrial Wastewater Reuse Permit (#LA 000161 01, Modification B), for the wastewater land application site at the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Pond from November 1, 2012–October 31, 2013. The report contains the following information: • Facility and system description • Permit required effluent monitoring data and loading rates • Groundwater monitoring data • Status of compliance activities • Noncompliance issues • Discussion of the facility’s environmental impacts. During the 2013 permit year, approximately 238 million gallons of wastewater was discharged to the Cold Waste Pond. This is well below the maximum annual permit limit of 375 million gallons. As shown by the groundwater sampling data, sulfate and total dissolved solids concentrations are highest near the Cold Waste Pond and decrease rapidly as the distance from the Cold Waste Pond increases. Although concentrations of sulfate and total dissolved solids are elevated near the Cold Waste Pond, both parameters are below the Ground Water Quality Rule Secondary Constituent Standards in the down gradient monitoring wells.

  15. 2014 Annual Industrial Wastewater Reuse Report for the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    Lewis, Mike

    2015-02-01

    This report describes conditions, as required by the state of Idaho Industrial Wastewater Reuse Permit (LA 000161 01, Modification B), for the wastewater land application site at the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Pond from November 1, 2013–October 31, 2014. The report contains the following information; Facility and system description; Permit required effluent monitoring data and loading rates; Permit required groundwater monitoring data; Status of compliance activities; Noncompliance issues; and Discussion of the facility’s environmental impacts. During the 2014 permit year, approximately 238 million gallons of wastewater were discharged to the Cold Waste Pond. This is well below the maximum annual permit limit of 375 million gallons. As shown by the groundwater sampling data, sulfate and total dissolved solids concentrations are highest near the Cold Waste Pond and decrease rapidly as the distance from the Cold Waste Pond increases. Although concentrations of sulfate and total dissolved solids are elevated near the Cold Waste Pond, both parameters are below the Ground Water Quality Rule Secondary Constituent Standards in the downgradient monitoring wells.

  16. 2010 Annual Industrial Wastewater Reuse Report for the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Pond

    SciTech Connect

    mike lewis

    2011-02-01

    This report describes conditions, as required by the state of Idaho Industrial Wastewater Reuse Permit (#LA 000161 01, Modification B), for the wastewater land application site at the Idaho National Laboratory Site’s Advanced Test Reactor Complex Cold Waste Pond from November 1, 2009 through October 31, 2010. The report contains the following information: • Facility and system description • Permit required effluent monitoring data and loading rates • Groundwater monitoring data • Status of compliance activities • Discussion of the facility’s environmental impacts During the 2010 permit year, approximately 164 million gallons of wastewater were discharged to the Cold Waste Pond. As shown by the groundwater sampling data, sulfate and total dissolved solids concentrations are highest near the Cold Waste Pond and decrease rapidly as the distance from the Cold Waste Pond increases. Although concentrations of sulfate and total dissolved solids are elevated near the Cold Waste Pond, both parameters were below the Ground Water Quality Rule Secondary Constituent Standards in the down gradient monitoring wells.

  17. Compact Reactor

    NASA Astrophysics Data System (ADS)

    Williams, Pharis E.

    2007-01-01

    Weyl's Gauge Principle of 1929 has been used to establish Weyl's Quantum Principle (WQP) that requires that the Weyl scale factor should be unity. It has been shown that the WQP requires the following: quantum mechanics must be used to determine system states; the electrostatic potential must be non-singular and quantified; interactions between particles with different electric charges (i.e. electron and proton) do not obey Newton's Third Law at sub-nuclear separations, and nuclear particles may be much different than expected using the standard model. The above WQP requirements lead to a potential fusion reactor wherein deuterium nuclei are preferentially fused into helium nuclei. Because the deuterium nuclei are preferentially fused into helium nuclei at temperatures and energies lower than specified by the standard model there is no harmful radiation as a byproduct of this fusion process. Therefore, a reactor using this reaction does not need any shielding to contain such radiation. The energy released from each reaction and the absence of shielding makes the deuterium-plus-deuterium-to-helium (DDH) reactor very compact when compared to other reactors, both fission and fusion types. Moreover, the potential energy output per reactor weight and the absence of harmful radiation makes the DDH reactor an ideal candidate for space power. The logic is summarized by which the WQP requires the above conditions that make the prediction of DDH possible. The details of the DDH reaction will be presented along with the specifics of why the DDH reactor may be made to cause two deuterium nuclei to preferentially fuse to a helium nucleus. The presentation will also indicate the calculations needed to predict the reactor temperature as a function of fuel loading, reactor size, and desired output and will include the progress achieved to date.

  18. Compact Reactor

    SciTech Connect

    Williams, Pharis E.

    2007-01-30

    Weyl's Gauge Principle of 1929 has been used to establish Weyl's Quantum Principle (WQP) that requires that the Weyl scale factor should be unity. It has been shown that the WQP requires the following: quantum mechanics must be used to determine system states; the electrostatic potential must be non-singular and quantified; interactions between particles with different electric charges (i.e. electron and proton) do not obey Newton's Third Law at sub-nuclear separations, and nuclear particles may be much different than expected using the standard model. The above WQP requirements lead to a potential fusion reactor wherein deuterium nuclei are preferentially fused into helium nuclei. Because the deuterium nuclei are preferentially fused into helium nuclei at temperatures and energies lower than specified by the standard model there is no harmful radiation as a byproduct of this fusion process. Therefore, a reactor using this reaction does not need any shielding to contain such radiation. The energy released from each reaction and the absence of shielding makes the deuterium-plus-deuterium-to-helium (DDH) reactor very compact when compared to other reactors, both fission and fusion types. Moreover, the potential energy output per reactor weight and the absence of harmful radiation makes the DDH reactor an ideal candidate for space power. The logic is summarized by which the WQP requires the above conditions that make the prediction of DDH possible. The details of the DDH reaction will be presented along with the specifics of why the DDH reactor may be made to cause two deuterium nuclei to preferentially fuse to a helium nucleus. The presentation will also indicate the calculations needed to predict the reactor temperature as a function of fuel loading, reactor size, and desired output and will include the progress achieved to date.

  19. NUCLEAR REACTOR

    DOEpatents

    Moore, R.V.; Bowen, J.H.; Dent, K.H.

    1958-12-01

    A heterogeneous, natural uranium fueled, solid moderated, gas cooled reactor is described, in which the fuel elements are in the form of elongated rods and are dlsposed within vertical coolant channels ln the moderator symmetrically arranged as a regular lattice in groups. This reactor employs control rods which operate in vertical channels in the moderator so that each control rod is centered in one of the fuel element groups. The reactor is enclosed in a pressure vessel which ls provided with access holes at the top to facilitate loading and unloadlng of the fuel elements, control rods and control rod driving devices.

  20. High Power LaB6 Plasma Source Performance for the Lockheed Martin Compact Fusion Reactor Experiment

    NASA Astrophysics Data System (ADS)

    Heinrich, Jonathon

    2016-10-01

    Lockheed Martin's Compact Fusion Reactor (CFR) concept is a linear encapsulated ring cusp. Due to the complex field geometry, plasma injection into the device requires careful consideration. A high power thermionic plasma source (>0.25MW; >10A/cm2) has been developed with consideration to phase space for optimal coupling. We present the performance of the plasma source, comparison with alternative plasma sources, and plasma coupling with the CFR field configuration. ©2016 Lockheed Martin Corporation. All Rights Reserved.

  1. Anaerobic treatment of complex chemical wastewater in a sequencing batch biofilm reactor: process optimization and evaluation of factor interactions using the Taguchi dynamic DOE methodology.

    PubMed

    Venkata Mohan, S; Chandrasekhara Rao, N; Krishna Prasad, K; Murali Krishna, P; Sreenivas Rao, R; Sarma, P N

    2005-06-20

    The Taguchi robust experimental design (DOE) methodology has been applied on a dynamic anaerobic process treating complex wastewater by an anaerobic sequencing batch biofilm reactor (AnSBBR). For optimizing the process as well as to evaluate the influence of different factors on the process, the uncontrollable (noise) factors have been considered. The Taguchi methodology adopting dynamic approach is the first of its kind for studying anaerobic process evaluation and process optimization. The designed experimental methodology consisted of four phases--planning, conducting, analysis, and validation connected sequence-wise to achieve the overall optimization. In the experimental design, five controllable factors, i.e., organic loading rate (OLR), inlet pH, biodegradability (BOD/COD ratio), temperature, and sulfate concentration, along with the two uncontrollable (noise) factors, volatile fatty acids (VFA) and alkalinity at two levels were considered for optimization of the anae robic system. Thirty-two anaerobic experiments were conducted with a different combination of factors and the results obtained in terms of substrate degradation rates were processed in Qualitek-4 software to study the main effect of individual factors, interaction between the individual factors, and signal-to-noise (S/N) ratio analysis. Attempts were also made to achieve optimum conditions. Studies on the influence of individual factors on process performance revealed the intensive effect of OLR. In multiple factor interaction studies, biodegradability with other factors, such as temperature, pH, and sulfate have shown maximum influence over the process performance. The optimum conditions for the efficient performance of the anaerobic system in treating complex wastewater by considering dynamic (noise) factors obtained are higher organic loading rate of 3.5 Kg COD/m3 day, neutral pH with high biodegradability (BOD/COD ratio of 0.5), along with mesophilic temperature range (40 degrees C), and

  2. Learning Geometry through Dynamic Geometry Software

    ERIC Educational Resources Information Center

    Forsythe, Sue

    2007-01-01

    In this article, the author investigates effective teaching and learning of geometrical concepts using dynamic geometry software (DGS). Based from her students' reactions to her project, the author found that her students' understanding of the concepts was better than if they had learned geometry through paper-based tasks. However, mixing computer…

  3. Learning Geometry through Dynamic Geometry Software

    ERIC Educational Resources Information Center

    Forsythe, Sue

    2007-01-01

    In this article, the author investigates effective teaching and learning of geometrical concepts using dynamic geometry software (DGS). Based from her students' reactions to her project, the author found that her students' understanding of the concepts was better than if they had learned geometry through paper-based tasks. However, mixing computer…

  4. CO2 conversion by plasma technology: insights from modeling the plasma chemistry and plasma reactor design

    NASA Astrophysics Data System (ADS)

    Bogaerts, A.; Berthelot, A.; Heijkers, S.; Kolev, St.; Snoeckx, R.; Sun, S.; Trenchev, G.; Van Laer, K.; Wang, W.

    2017-06-01

    In recent years there has been growing interest in the use of plasma technology for CO2 conversion. To improve this application, a good insight into the underlying mechanisms is of great importance. This can be obtained from modeling the detailed plasma chemistry in order to understand the chemical reaction pathways leading to CO2 conversion (either in pure form or mixed with another gas). Moreover, in practice, several plasma reactor types are being investigated for CO2 conversion, so in addition it is essential to be able to model these reactor geometries so that their design can be improved, and the most energy efficient CO2 conversion can be achieved. Modeling the detailed plasma chemistry of CO2 conversion in complex reactors is, however, very time-consuming. This problem can be overcome by using a combination of two different types of model: 0D chemical reaction kinetics models are very suitable for describing the detailed plasma chemistry, while the characteristic features of different reactor geometries can be studied by 2D or 3D fluid models. In the first instance the latter can be developed in argon or helium with a simple chemistry to limit the calculation time; however, the ultimate aim is to implement the more complex CO2 chemistry in these models. In the present paper, examples will be given of both the 0D plasma chemistry models and the 2D and 3D fluid models for the most common plasma reactors used for CO2 conversion in order to emphasize the complementarity of both approaches. Furthermore, based on the modeling insights, the paper discusses the possibilities and limitations of plasma-based CO2 conversion in different types of plasma reactors, as well as what is needed to make further progress in this field.

  5. NEUTRONIC REACTOR

    DOEpatents

    Fermi, E.

    1960-04-01

    A nuclear reactor is described consisting of blocks of graphite arranged in layers, natural uranium bodies disposed in holes in alternate layers of graphite blocks, and coolant tubes disposed in the layers of graphite blocks which do not contain uranium.

  6. NEUTRONIC REACTORS

    DOEpatents

    Wigner, E.P.

    1960-11-22

    A nuclear reactor is described wherein horizontal rods of thermal- neutron-fissionable material are disposed in a body of heavy water and extend through and are supported by spaced parallel walls of graphite.

  7. NEUTRONIC REACTOR

    DOEpatents

    Anderson, H.L.

    1960-09-20

    A nuclear reactor is described comprising fissionable material dispersed in graphite blocks, helium filling the voids of the blocks and the spaces therebetween, and means other than the helium in thermal conductive contact with the graphite for removing heat.

  8. Reactor apparatus

    DOEpatents

    Echtler, J. Paul

    1981-01-01

    A reactor apparatus for hydrocracking a polynuclear aromatic hydrocarbonaceous feedstock to produce lighter hydrocarbon fuels by contacting the hydrocarbonaceous feedstock with hydrogen in the presence of a molten metal halide catalyst.

  9. Chemical Reactors.

    ERIC Educational Resources Information Center

    Kenney, C. N.

    1980-01-01

    Describes a course, including content, reading list, and presentation on chemical reactors at Cambridge University, England. A brief comparison of chemical engineering education between the United States and England is also given. (JN)

  10. NEUTRONIC REACTOR

    DOEpatents

    Hurwitz, H. Jr.; Brooks, H.; Mannal, C.; Payne, J.H.; Luebke, E.A.

    1959-03-24

    A reactor of the heterogeneous, liquid cooled type is described. This reactor is comprised of a central region of a plurality of vertically disposed elongated tubes surrounded by a region of moderator material. The central region is comprised of a central core surrounded by a reflector region which is surrounded by a fast neutron absorber region, which in turn is surrounded by a slow neutron absorber region. Liquid sodium is used as the primary coolant and circulates through the core which contains the fuel elements. Control of the reactor is accomplished by varying the ability of the reflector region to reflect neutrons back into the core of the reactor. For this purpose the reflector is comprised of moderator and control elements having varying effects on reactivity, the control elements being arranged and actuated by groups to give regulation, shim, and safety control.

  11. Reactor Engineering

    NASA Astrophysics Data System (ADS)

    Lema, Juan M.; López, Carmen; Eibes, Gemma; Taboada-Puig, Roberto; Moreira, M. Teresa; Feijoo, Gumersindo

    In this chapter, the engineering aspects of processes catalyzed by peroxidases will be presented. In particular, a discussion of the existing technologies that utilize peroxidases for different purposes, such as the removal of recalcitrant compounds or the synthesis of polymers, is analyzed. In the first section, the essential variables controlling the process will be investigated, not only those that are common in any enzymatic system but also those specific to peroxidative reactions. Next, different reactor configurations and operational modes will be proposed, emphasizing their suitability and unsuitability for different systems. Finally, two specific reactors will be described in detail: enzymatic membrane reactors and biphasic reactors. These configurations are especially valuable for the treatment of xenobiotics with high and poor water solubility, respectively.

  12. NUCLEAR REACTOR

    DOEpatents

    Miller, H.I.; Smith, R.C.

    1958-01-21

    This patent relates to nuclear reactors of the type which use a liquid fuel, such as a solution of uranyl sulfate in ordinary water which acts as the moderator. The reactor is comprised of a spherical vessel having a diameter of about 12 inches substantially surrounded by a reflector of beryllium oxide. Conventionnl control rods and safety rods are operated in slots in the reflector outside the vessel to control the operation of the reactor. An additional means for increasing the safety factor of the reactor by raising the ratio of delayed neutrons to prompt neutrons, is provided and consists of a soluble sulfate salt of beryllium dissolved in the liquid fuel in the proper proportion to obtain the result desired.

  13. NUCLEAR REACTOR

    DOEpatents

    Sherman, J.; Sharbaugh, J.E.; Fauth, W.L. Jr.; Palladino, N.J.; DeHuff, P.G.

    1962-10-23

    A nuclear reactor incorporating seed and blanket assemblies is designed. Means are provided for obtaining samples of the coolant from the blanket assemblies and for varying the flow of coolant through the blanket assemblies. (AEC)

  14. REACTOR SHIELD

    DOEpatents

    Wigner, E.P.; Ohlinger, L.E.; Young, G.J.; Weinberg, A.M.

    1959-02-17

    Radiation shield construction is described for a nuclear reactor. The shield is comprised of a plurality of steel plates arranged in parallel spaced relationship within a peripheral shell. Reactor coolant inlet tubes extend at right angles through the plates and baffles are arranged between the plates at right angles thereto and extend between the tubes to create a series of zigzag channels between the plates for the circulation of coolant fluid through the shield. The shield may be divided into two main sections; an inner section adjacent the reactor container and an outer section spaced therefrom. Coolant through the first section may be circulated at a faster rate than coolant circulated through the outer section since the area closest to the reactor container is at a higher temperature and is more radioactive. The two sections may have separate cooling systems to prevent the coolant in the outer section from mixing with the more contaminated coolant in the inner section.

  15. NEUTRONIC REACTORS

    DOEpatents

    Vernon, H.C.

    1959-01-13

    A neutronic reactor of the heterogeneous, fluid cooled tvpe is described. The reactor is comprised of a pressure vessel containing the moderator and a plurality of vertically disposed channels extending in spaced relationship through the moderator. Fissionable fuel material is placed within the channels in spaced relationship thereto to permit circulation of the coolant fluid. Separate means are provided for cooling the moderator and for circulating a fluid coolant thru the channel elements to cool the fuel material.

  16. NUCLEAR REACTOR

    DOEpatents

    Anderson, C.R.

    1962-07-24

    A fluidized bed nuclear reactor and a method of operating such a reactor are described. In the design means are provided for flowing a liquid moderator upwardly through the center of a bed of pellets of a nentron-fissionable material at such a rate as to obtain particulate fluidization while constraining the lower pontion of the bed into a conical shape. A smooth circulation of particles rising in the center and falling at the outside of the bed is thereby established. (AEC)

  17. NUCLEAR REACTOR

    DOEpatents

    Breden, C.R.; Dietrich, J.R.

    1961-06-20

    A water-soluble non-volatile poison may be introduced into a reactor to nullify excess reactivity. The poison is removed by passing a side stream of the water containing the soluble poison to an evaporation chamber. The vapor phase is returned to the reactor to decrease the concentration of soluble poison and the liquid phase is returned to increase the concentration of soluble poison.

  18. NUCLEAR REACTOR

    DOEpatents

    Grebe, J.J.

    1959-07-14

    High temperature reactors which are uniquely adapted to serve as the heat source for nuclear pcwered rockets are described. The reactor is comprised essentially of an outer tubular heat resistant casing which provides the main coolant passageway to and away from the reactor core within the casing and in which the working fluid is preferably hydrogen or helium gas which is permitted to vaporize from a liquid storage tank. The reactor core has a generally spherical shape formed entirely of an active material comprised of fissile material and a moderator material which serves as a diluent. The active material is fabricated as a gas permeable porous material and is interlaced in a random manner with very small inter-connecting bores or capillary tubes through which the coolant gas may flow. The entire reactor is divided into successive sections along the direction of the temperature gradient or coolant flow, each section utilizing materials of construction which are most advantageous from a nuclear standpoint and which at the same time can withstand the operating temperature of that particular zone. This design results in a nuclear reactor characterized simultaneously by a minimum critiral size and mass and by the ability to heat a working fluid to an extremely high temperature.

  19. Update on ORNL TRANSFORM Tool: Simulating Multi-Module Advanced Reactor with End-to-End I&C

    SciTech Connect

    Hale, Richard Edward; Fugate, David L.; Cetiner, Sacit M.; Qualls, A. L.

    2015-05-01

    The Small Modular Reactor (SMR) Dynamic System Modeling Tool project is in the fourth year of development. The project is designed to support collaborative modeling and study of various advanced SMR (non-light water cooled reactor) concepts, including the use of multiple coupled reactors at a single site. The focus of this report is the development of a steam generator and drum system model that includes the complex dynamics of typical steam drum systems, the development of instrumentation and controls for the steam generator with drum system model, and the development of multi-reactor module models that reflect the full power reactor innovative small module design concept. The objective of the project is to provide a common simulation environment and baseline modeling resources to facilitate rapid development of dynamic advanced reactor models; ensure consistency among research products within the Instrumentation, Controls, and Human-Machine Interface technical area; and leverage cross-cutting capabilities while minimizing duplication of effort. The combined simulation environment and suite of models are identified as the TRANSFORM tool. The critical elements of this effort include (1) defining a standardized, common simulation environment that can be applied throughout the Advanced Reactors Technology program; (2) developing a library of baseline component modules that can be assembled into full plant models using available geometry, design, and thermal-hydraulic data; (3) defining modeling conventions for interconnecting component models; and (4) establishing user interfaces and support tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.

  20. Research reactors - an overview

    SciTech Connect

    West, C.D.

    1997-03-01

    A broad overview of different types of research and type reactors is provided in this paper. Reactor designs and operating conditions are briefly described for four reactors. The reactor types described include swimming pool reactors, the High Flux Isotope Reactor, the Mark I TRIGA reactor, and the Advanced Neutron Source reactor. Emphasis in the descriptions is placed on safety-related features of the reactors. 7 refs., 7 figs., 2 tabs.

  1. Geometry and Erdkinder.

    ERIC Educational Resources Information Center

    McDonald, Nathaniel J.

    2001-01-01

    Chronicles a teacher's first year teaching geometry at the Hershey Montessori Farm School in Huntsburg, Ohio. Instructional methods relied on Euclid primary readings and combined pure abstract logic with practical applications of geometry on the land. The course included geometry background imparted by Montessori elementary materials as well as…

  2. Geometry and Erdkinder.

    ERIC Educational Resources Information Center

    McDonald, Nathaniel J.

    2001-01-01

    Chronicles a teacher's first year teaching geometry at the Hershey Montessori Farm School in Huntsburg, Ohio. Instructional methods relied on Euclid primary readings and combined pure abstract logic with practical applications of geometry on the land. The course included geometry background imparted by Montessori elementary materials as well as…

  3. Detection of complex formation and determination of intermolecular geometry through electrical anharmonic coupling of molecular vibrations using electron-vibration-vibration two-dimensional infrared spectroscopy.

    PubMed

    Guo, Rui; Fournier, Frederic; Donaldson, Paul M; Gardner, Elizabeth M; Gould, Ian R; Klug, David R

    2009-10-14

    Electrical interactions between molecular vibrations can be non-linear and thereby produce intermolecular coupling even in the absence of a chemical bond. We use this fact to detect the formation of an intermolecular complex using electron-vibration-vibration two-dimensional infrared spectroscopy (EVV 2DIR) and also to determine the distance and angle between the two molecular species.

  4. NEUTRONIC REACTOR

    DOEpatents

    Ohlinger, L.A.; Wigner, E.P.; Weinberg, A.M.; Young, G.J.

    1958-09-01

    This patent relates to neutronic reactors of the heterogeneous water cooled type, and in particular to a fuel element charging and discharging means therefor. In the embodiment illustrated the reactor contains horizontal, parallel coolant tubes in which the fuel elements are disposed. A loading cart containing a magnzine for holding a plurality of fuel elements operates along the face of the reactor at the inlet ends of the coolant tubes. The loading cart is equipped with a ram device for feeding fuel elements from the magazine through the inlot ends of the coolant tubes. Operating along the face adjacent the discharge ends of the tubes there is provided another cart means adapted to receive irradiated fuel elements as they are forced out of the discharge ends of the coolant tubes by the incoming new fuel elements. This cart is equipped with a tank coataining a coolant, such as water, into which the fuel elements fall, and a hydraulically operated plunger to hold the end of the fuel element being discharged. This inveation provides an apparatus whereby the fuel elements may be loaded into the reactor, irradiated therein, and unloaded from the reactor without stopping the fiow of the coolant and without danger to the operating personnel.

  5. Advanced Mesh-Enabled Monte carlo capability for Multi-Physics Reactor Analysis

    SciTech Connect

    Wilson, Paul; Evans, Thomas; Tautges, Tim

    2012-12-24

    This project will accumulate high-precision fluxes throughout reactor geometry on a non- orthogonal grid of cells to support multi-physics coupling, in order to more accurately calculate parameters such as reactivity coefficients and to generate multi-group cross sections. This work will be based upon recent developments to incorporate advanced geometry and mesh capability in a modular Monte Carlo toolkit with computational science technology that is in use in related reactor simulation software development. Coupling this capability with production-scale Monte Carlo radiation transport codes can provide advanced and extensible test-beds for these developments. Continuous energy Monte Carlo methods are generally considered to be the most accurate computational tool for simulating radiation transport in complex geometries, particularly neutron transport in reactors. Nevertheless, there are several limitations for their use in reactor analysis. Most significantly, there is a trade-off between the fidelity of results in phase space, statistical accuracy, and the amount of computer time required for simulation. Consequently, to achieve an acceptable level of statistical convergence in high-fidelity results required for modern coupled multi-physics analysis, the required computer time makes Monte Carlo methods prohibitive for design iterations and detailed whole-core analysis. More subtly, the statistical uncertainty is typically not uniform throughout the domain, and the simulation quality is limited by the regions with the largest statistical uncertainty. In addition, the formulation of neutron scattering laws in continuous energy Monte Carlo methods makes it difficult to calculate adjoint neutron fluxes required to properly determine important reactivity parameters. Finally, most Monte Carlo codes available for reactor analysis have relied on orthogonal hexahedral grids for tallies that do not conform to the geometric boundaries and are thus generally not well

  6. Characterizing oxidative flow reactor SOA production and OH radical exposure from laboratory experiments of complex mixtures (engine exhaust) and simple precursors (monoterpenes)

    NASA Astrophysics Data System (ADS)

    Michael Link, M. L.; Friedman, B.; Ortega, J. V.; Son, J.; Kim, J.; Park, G.; Park, T.; Kim, K.; Lee, T.; Farmer, D.

    2016-12-01

    Recent commercialization of the Oxidative Flow Reactor (OFR, occasionally described in the literature as a "Potential Aerosol Mass") has created the opportunity for many researchers to explore the mechanisms behind OH-driven aerosol formation on a wide range of oxidative timescales (hours to weeks) in both laboratory and field measurements. These experiments have been conducted in both laboratory and field settings, including simple (i.e. single component) and complex (multi-component) precursors. Standard practices for performing OFR experiments, and interpreting data from the measurements, are still being developed. Measurement of gas and particle phase chemistry, from oxidation products generated in the OFR, through laboratory studies on single precursors and the measurement of SOA from vehicle emissions on short atmospheric timescales represent two very different experiments in which careful experimental design is essential for exploring reaction mechanisms and SOA yields. Two parameters essential in experimental design are (1) the role of seed aerosol in controlling gas-particle partitioning and SOA yields, and (2) the accurate determination of OH exposure during any one experiment. We investigated the role of seed aerosol surface area in controlling the observed SOA yields and gas/particle composition from the OH-initiated oxidation of four monoterpenes using an aerosol chemical ionization time-of-flight mass spectrometer and scanning mobility particle sizer. While the OH exposure during laboratory experiments is simple to constrain, complex mixtures such as diesel exhaust have high estimated OH reactivity values, and thus require careful consideration. We developed methods for constraining OH radical exposure in the OFR during vehicle exhaust oxidation experiments. We observe changes in O/C ratios and highly functionalized species over the temperature gradient employed in the aerosol-CIMS measurement. We relate this observed, speciated chemistry to the

  7. NEUTRONIC REACTOR

    DOEpatents

    Metcalf, H.E.

    1957-10-01

    A reactor of the type which preferably uses plutonium as the fuel and a liquid moderator, preferably ordinary water, and which produces steam within the reactor core due to the heat of the chain reaction is described. In the reactor shown the fuel elements are essentially in the form of trays and are ventically stacked in spaced relationship. The water moderator is continuously supplied to the trays to maintain a constant level on the upper surfaces of the fuel element as it is continually evaporated by the heat. The steam passes out through the spaces between the fuel elements and is drawn off at the top of the core. The fuel elements are clad in aluminum to prevent deterioration thereof with consequent contamimation of the water.

  8. REACTOR CONTROL

    DOEpatents

    Fortescue, P.; Nicoll, D.

    1962-04-24

    A control system employed with a high pressure gas cooled reactor in which a control rod is positioned for upward and downward movement into the neutron field from a position beneath the reactor is described. The control rod is positioned by a coupled piston cylinder releasably coupled to a power drive means and the pressurized coolant is directed against the lower side of the piston. The coolant pressure is offset by a higher fiuid pressure applied to the upper surface of the piston and means are provided for releasing the higher pressure on the upper side of the piston so that the pressure of the coolant drives the piston upwardly, forcing the coupled control rod into the ncutron field of the reactor. (AEC)

  9. NEUTRONIC REACTORS

    DOEpatents

    Wigner, E.P.; Young, G.J.

    1958-10-14

    A method is presented for loading and unloading rod type fuel elements of a neutronic reactor of the heterogeneous, solld moderator, liquid cooled type. In the embodiment illustrated, the fuel rods are disposed in vertical coolant channels in the reactor core. The fuel rods are loaded and unloaded through the upper openings of the channels which are immersed in the coolant liquid, such as water. Unloading is accomplished by means of a coffer dam assembly having an outer sleeve which is placed in sealing relation around the upper opening. A radiation shield sleeve is disposed in and reciprocable through the coffer dam sleeve. A fuel rod engaging member operates through the axial bore in the radiation shield sleeve to withdraw the fuel rod from its position in the reactor coolant channel into the shield, the shield snd rod then being removed. Loading is accomplished in the reverse procedure.

  10. Bioconversion reactor

    DOEpatents

    McCarty, Perry L.; Bachmann, Andre

    1992-01-01

    A bioconversion reactor for the anaerobic fermentation of organic material. The bioconversion reactor comprises a shell enclosing a predetermined volume, an inlet port through which a liquid stream containing organic materials enters the shell, and an outlet port through which the stream exits the shell. A series of vertical and spaced-apart baffles are positioned within the shell to force the stream to flow under and over them as it passes from the inlet to the outlet port. The baffles present a barrier to the microorganisms within the shell causing them to rise and fall within the reactor but to move horizontally at a very slow rate. Treatment detention times of one day or less are possible.

  11. Catalytic reactor

    SciTech Connect

    Aaron, Timothy Mark; Shah, Minish Mahendra; Jibb, Richard John

    2009-03-10

    A catalytic reactor is provided with one or more reaction zones each formed of set(s) of reaction tubes containing a catalyst to promote chemical reaction within a feed stream. The reaction tubes are of helical configuration and are arranged in a substantially coaxial relationship to form a coil-like structure. Heat exchangers and steam generators can be formed by similar tube arrangements. In such manner, the reaction zone(s) and hence, the reactor is compact and the pressure drop through components is minimized. The resultant compact form has improved heat transfer characteristics and is far easier to thermally insulate than prior art compact reactor designs. Various chemical reactions are contemplated within such coil-like structures such that as steam methane reforming followed by water-gas shift. The coil-like structures can be housed within annular chambers of a cylindrical housing that also provide flow paths for various heat exchange fluids to heat and cool components.

  12. POWER REACTOR

    DOEpatents

    Zinn, W.H.

    1958-07-01

    A fast nuclear reactor system ls described for producing power and radioactive isotopes. The reactor core is of the heterogeneous, fluid sealed type comprised of vertically arranged elongated tubular fuel elements having vertical coolant passages. The active portion is surrounded by a neutron reflector and a shield. The system includes pumps and heat exchangers for the primary and secondary coolant circuits. The core, primary coolant pump and primary heat exchanger are disposed within an irapenforate tank which is filled with the primary coolant, in this case a liquid metal such as Na or NaK, to completely submerge these elements. The tank is completely surrounded by a thick walled concrete shield. This reactor system utilizes enriched uranium or plutonium as the fissionable material, uranium or thorium as a diluent and thorium or uranium containing less than 0 7% of the U/sup 235/ isotope as a fertile material.

  13. Adaptive Geometry Shader Tessellation for Massive Geometry Display

    DTIC Science & Technology

    2015-03-01

    necessary to prepare complex models for use in analysis and visualization tasks. We investigated several avenues for high-speed visualization and worked to...geometry, visualization 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF PAGES 22 19a. NAME OF RESPONSIBLE...Introduction and Background 1 2. Approach 2 3. Speed Improvements in the Visual Simulation Laboratory 2 4. Ray Tracing 4 5. Sharing Display Technologies

  14. From antiferromagnetic to ferromagnetic interaction in cyanido-bridged Fe(III)-Ru(II)-Fe(III) complexes by change of the central diamagnetic cyanido-metal geometry.

    PubMed

    Ma, Xiao; Hu, Sheng-Min; Tan, Chun-Hong; Zhang, Yong-Fan; Zhang, Xu-Dong; Sheng, Tian-Lu; Wu, Xin-Tao

    2013-10-07

    Cis- and trans-isomeric heterotrinuclear-metallic complexes and their two-electron-oxidation products, cis-/trans-[Cp(dppe)Fe(μ-CN)Ru(bpy)2(μ-CN)Fe(dppe)Cp][PF6]2 (cis-/trans-1[PF6]2) and cis-/trans-[Cp(dppe)Fe(μ-CN)Ru(bpy)2(μ-CN)Fe(dppe)Cp][PF6]4 (cis-/trans-1[PF6]4), have been synthesized and structurally characterized. To the best of our knowledge, the complexes are the first example of a cis-/trans-isomer with multistates. Although separated by the diamagnetic cyanido-metal bridge, the two distant paramagnetic metal centers in both the oxidized complexes exhibit quite strong magnetic couplings. As a unique example, cis-1[PF6]4 is antiferromagnetic, and trans-1[PF6]4 is ferromagnetic. Density functional theory (DFT) calculations suggest that the spin-delocalization mechanism should be responsible for the magnetic interactions between the two distant paramagnetic Fe(III) centers across the diamagnetic cyanido-metal in both cis- and trans-1(4+). Most importantly, the DFT calculations revealed that the type (antiferromagnetic or ferromagnetic) and strength (J) of the magnetic interactions in such compounds can be controlled by the variation (cis or trans) of the diamagnetic central metal configurations.

  15. NEUTRONIC REACTOR

    DOEpatents

    Fermi, E.; Szilard, L.

    1957-09-24

    Reactors of the type employing plates of natural uranium in a moderator are discussed wherein the plates are um-formly disposed in parallel relationship to each other thereby separating the moderator material into distinct and individual layers. Each plate has an uninterrupted sunface area substantially equal to the cross-sectional area of the active portion of the reactor, the particular size of the plates and the volume ratio of moderator to uranium required to sustain a chain reaction being determinable from the known purity of these materials and other characteristics such as the predictable neutron losses due to the formation of radioactive elements of extremely high neutron capture cross section.

  16. NEUTRONIC REACTOR

    DOEpatents

    Wigner, E.P.; Weinberg, A.W.; Young, G.J.

    1958-04-15

    A nuclear reactor which uses uranium in the form of elongated tubes as fuel elements and liquid as a coolant is described. Elongated tubular uranium bodies are vertically disposed in an efficient neutron slowing agent, such as graphite, for example, to form a lattice structure which is disposed between upper and lower coolant tanks. Fluid coolant tubes extend through the uranium bodies and communicate with the upper and lower tanks and serve to convey the coolant through the uranium body. The reactor is also provided with means for circulating the cooling fluid through the coolant tanks and coolant tubes, suitable neutron and gnmma ray shields, and control means.

  17. Influence of the geometry around the manganese ion on the peroxidase and catalase activities of Mn(III)-Schiff base complexes.

    PubMed

    Vázquez-Fernández, M Ángeles; Bermejo, Manuel R; Fernández-García, M Isabel; González-Riopedre, Gustavo; Rodríguez-Doutón, M Jesús; Maneiro, Marcelino

    2011-12-01

    The peroxidase and catalase activities of eighteen manganese-Schiff base complexes have been studied. A correlation between the structure of the complexes and their catalytic activity is discussed on the basis of the variety of systems studied. Complexes 1-18 have the general formulae [MnL(n)(D)(2)](X)(H(2)O/CH(3)OH)(m), where L(n)=L(1)-L(13); D=H(2)O, CH(3)OH or Cl; m=0-2.5 and X=NO(3)(-), Cl(-), ClO(4)(-), CH(3)COO(-), C(2)H(5)COO(-) or C(5)H(11)COO(-). The dianionic tetradentate Schiff base ligands H(2)L(n) are the result of the condensation of different substituted (OMe-, OEt-, Br-, Cl-) hydroxybenzaldehyde with diverse diamines (1,2-diaminoethane for H(2)L(1)-H(2)L(2); 1,2-diamino-2-methylethane for H(2)L(3)-H(2)L(4); 1,2-diamino-2,2-dimethylethane for H(2)L(5); 1,2-diphenylenediamine for H(2)L(6)-H(2)L(7); 1,3-diaminopropane for H(2)L(8)-H(2)L(11); 1,3-diamino-2,2-dimethylpropane for H(2)L(12)-H(2)L(13)). The new Mn(III) complexes [MnL(1)(H(2)O)Cl](H(2)O)(2.5) (2), [MnL(2)(H(2)O)(2)](NO(3))(H(2)O) (4), [MnL(6)(H(2)O)(2)][MnL(6)(CH(3)OH)(H(2)O)](NO(3))(2)(CH(3)OH) (8), [MnL(6)(H(2)O)(OAc)](H(2)O) (9) and [MnL(7)(H(2)O)(2)](NO(3))(CH(3)OH)(2) (12) were isolated and characterised by elemental analysis, magnetic susceptibility and conductivity measurements, redox studies, ESI spectrometry and UV, IR, paramagnetic (1)H NMR, and EPR spectroscopies. X-ray crystallographic studies of these complexes and of the ligand H(2)L(6) are also reported. The crystal structures of the rest of the complexes have been previously published and herein we have only revised their study by those techniques still not reported (EPR and (1)H NMR for some of these compounds) and which help to establish their structures in solution. Complexes 1-12 behave as more efficient mimics of peroxidase or catalase in contrast with 13-18. The analysis between the catalytic activity and the structure of the compounds emphasises the significance of the existence of a vacant or a labile position in the

  18. Lambda modes of the neutron diffusion equation in hexagonal geometry

    SciTech Connect

    Barrachina, T.; Ginestar, D.; Verdu, G.

    2006-07-01

    A nodal collocation method is proposed to compute the dominant Lambda modes of nuclear reactor core with a hexagonal geometry. This method is based on a triangular mesh and assumes that the neutronic flux can be approximated as a finite expansion in terms of Dubiner's polynomials. The method transforms the initial differential eigenvalue problem into a generalized algebraic one, from which the dominant modes of the reactor can be computed. The performance of the method is tested with two benchmark problems. (authors)

  19. Large-eddy simulation, fuel rod vibration and grid-to-rod fretting in pressurized water reactors

    NASA Astrophysics Data System (ADS)

    Christon, Mark A.; Lu, Roger; Bakosi, Jozsef; Nadiga, Balasubramanya T.; Karoutas, Zeses; Berndt, Markus

    2016-10-01

    Grid-to-rod fretting (GTRF) in pressurized water reactors is a flow-induced vibration phenomenon that results in wear and fretting of the cladding material on fuel rods. GTRF is responsible for over 70% of the fuel failures in pressurized water reactors in the United States. Predicting the GTRF wear and concomitant interval between failures is important because of the large costs associated with reactor shutdown and replacement of fuel rod assemblies. The GTRF-induced wear process involves turbulent flow, mechanical vibration, tribology, and time-varying irradiated material properties in complex fuel assembly geometries. This paper presents a new approach for predicting GTRF induced fuel rod wear that uses high-resolution implicit large-eddy simulation to drive nonlinear transient dynamics computations. The GTRF fluid-structure problem is separated into the simulation of the turbulent flow field in the complex-geometry fuel-rod bundles using implicit large-eddy simulation, the calculation of statistics of the resulting fluctuating structural forces, and the nonlinear transient dynamics analysis of the fuel rod. Ultimately, the methods developed here, can be used, in conjunction with operational management, to improve reactor core designs in which fuel rod failures are minimized or potentially eliminated. Robustness of the behavior of both the structural forces computed from the turbulent flow simulations and the results from the transient dynamics analyses highlight the progress made towards achieving a predictive simulation capability for the GTRF problem.

  20. Large-eddy simulation, fuel rod vibration and grid-to-rod fretting in pressurized water reactors

    SciTech Connect

    Christon, Mark A.; Lu, Roger; Bakosi, Jozsef; Nadiga, Balasubramanya T.; Karoutas, Zeses; Berndt, Markus

    2016-10-01

    Grid-to-rod fretting (GTRF) in pressurized water reactors is a flow-induced vibration phenomenon that results in wear and fretting of the cladding material on fuel rods. GTRF is responsible for over 70% of the fuel failures in pressurized water reactors in the United States. Predicting the GTRF wear and concomitant interval between failures is important because of the large costs associated with reactor shutdown and replacement of fuel rod assemblies. The GTRF-induced wear process involves turbulent flow, mechanical vibration, tribology, and time-varying irradiated material properties in complex fuel assembly geometries. This paper presents a new approach for predicting GTRF induced fuel rod wear that uses high-resolution implicit large-eddy simulation to drive nonlinear transient dynamics computations. The GTRF fluid–structure problem is separated into the simulation of the turbulent flow field in the complex-geometry fuel-rod bundles using implicit large-eddy simulation, the calculation of statistics of the resulting fluctuating structural forces, and the nonlinear transient dynamics analysis of the fuel rod. Ultimately, the methods developed here, can be used, in conjunction with operational management, to improve reactor core designs in which fuel rod failures are minimized or potentially eliminated. Furthermore, robustness of the behavior of both the structural forces computed from the turbulent flow simulations and the results from the transient dynamics analyses highlight the progress made towards achieving a predictive simulation capability for the GTRF problem.

  1. Large-eddy simulation, fuel rod vibration and grid-to-rod fretting in pressurized water reactors

    DOE PAGES

    Christon, Mark A.; Lu, Roger; Bakosi, Jozsef; ...

    2016-10-01

    Grid-to-rod fretting (GTRF) in pressurized water reactors is a flow-induced vibration phenomenon that results in wear and fretting of the cladding material on fuel rods. GTRF is responsible for over 70% of the fuel failures in pressurized water reactors in the United States. Predicting the GTRF wear and concomitant interval between failures is important because of the large costs associated with reactor shutdown and replacement of fuel rod assemblies. The GTRF-induced wear process involves turbulent flow, mechanical vibration, tribology, and time-varying irradiated material properties in complex fuel assembly geometries. This paper presents a new approach for predicting GTRF induced fuelmore » rod wear that uses high-resolution implicit large-eddy simulation to drive nonlinear transient dynamics computations. The GTRF fluid–structure problem is separated into the simulation of the turbulent flow field in the complex-geometry fuel-rod bundles using implicit large-eddy simulation, the calculation of statistics of the resulting fluctuating structural forces, and the nonlinear transient dynamics analysis of the fuel rod. Ultimately, the methods developed here, can be used, in conjunction with operational management, to improve reactor core designs in which fuel rod failures are minimized or potentially eliminated. Furthermore, robustness of the behavior of both the structural forces computed from the turbulent flow simulations and the results from the transient dynamics analyses highlight the progress made towards achieving a predictive simulation capability for the GTRF problem.« less

  2. Large-eddy simulation, fuel rod vibration and grid-to-rod fretting in pressurized water reactors

    SciTech Connect

    Christon, Mark A.; Lu, Roger; Bakosi, Jozsef; Nadiga, Balasubramanya T.; Karoutas, Zeses; Berndt, Markus

    2016-10-01

    Grid-to-rod fretting (GTRF) in pressurized water reactors is a flow-induced vibration phenomenon that results in wear and fretting of the cladding material on fuel rods. GTRF is responsible for over 70% of the fuel failures in pressurized water reactors in the United States. Predicting the GTRF wear and concomitant interval between failures is important because of the large costs associated with reactor shutdown and replacement of fuel rod assemblies. The GTRF-induced wear process involves turbulent flow, mechanical vibration, tribology, and time-varying irradiated material properties in complex fuel assembly geometries. This paper presents a new approach for predicting GTRF induced fuel rod wear that uses high-resolution implicit large-eddy simulation to drive nonlinear transient dynamics computations. The GTRF fluid–structure problem is separated into the simulation of the turbulent flow field in the complex-geometry fuel-rod bundles using implicit large-eddy simulation, the calculation of statistics of the resulting fluctuating structural forces, and the nonlinear transient dynamics analysis of the fuel rod. Ultimately, the methods developed here, can be used, in conjunction with operational management, to improve reactor core designs in which fuel rod failures are minimized or potentially eliminated. Furthermore, robustness of the behavior of both the structural forces computed from the turbulent flow simulations and the results from the transient dynamics analyses highlight the progress made towards achieving a predictive simulation capability for the GTRF problem.

  3. Molecular mechanics and dynamics study of DNA-furocoumarins complexes: Effect of methylation of the angular derivatives on the intercalation geometry

    NASA Astrophysics Data System (ADS)

    Demaret, Jean-Philippe; Ballini, Jean-Pierre; Vigny, Paul

    1993-12-01

    Results of molecular mechanics calculations on intercalation complexes between DNA and angelicin derivatives: angelicin, 4'-methylangelicin, 5'-methylangllicin, 4,4'-dimethylangelicin, 4,5'-dimethylangelicin, 4,6,4'-trimethylangelicin and 4,6,5'-trimethylangelicin, are presented. The correlation between the presence of methyl groups and an increase in DNA photobinding affinity is discussed on the basis of the molecular structures. The influence of the orientation of the angelicins within the intercalation cavity is also discussed. Finally, the consequences of the dynamical behaviour of angelicin in the intercalation cite are studied.

  4. Automated Design and Optimization of Pebble-bed Reactor Cores

    SciTech Connect

    Hans D. Gougar; Abderrafi M. Ougouag; William K. Terry

    2010-07-01

    We present a conceptual design approach for high-temperature gas-cooled reactors using recirculating pebble-bed cores. The design approach employs PEBBED, a reactor physics code specifically designed to solve for and analyze the asymptotic burnup state of pebble-bed reactors, in conjunction with a genetic algorithm to obtain a core that maximizes a fitness value that is a function of user-specified parameters. The uniqueness of the asymptotic core state and the small number of independent parameters that define it suggest that core geometry and fuel cycle can be efficiently optimized toward a specified objective. PEBBED exploits a novel representation of the distribution of pebbles that enables efficient coupling of the burnup and neutron diffusion solvers. With this method, even complex pebble recirculation schemes can be expressed in terms of a few parameters that are amenable to modern optimization techniques. With PEBBED, the user chooses the type and range of core physics parameters that represent the design space. A set of traits, each with acceptable and preferred values expressed by a simple fitness function, is used to evaluate the candidate reactor cores. The stochastic search algorithm automatically drives the generation of core parameters toward the optimal core as defined by the user. The optimized design can then be modeled and analyzed in greater detail using higher resolution and more computationally demanding tools to confirm the desired characteristics. For this study, the design of pebble-bed high temperature reactor concepts subjected to demanding physical constraints demonstrated the efficacy of the PEBBED algorithm.

  5. A chelate-stabilized ruthenium(sigma-pyrrolato) complex: resolving ambiguities in nuclearity and coordination geometry through 1H PGSE and 31P solid-state NMR studies.

    PubMed

    Foucault, Heather M; Bryce, David L; Fogg, Deryn E

    2006-12-11

    Reaction of RuCl2(PPh3)3 with LiNN' (NN' = 2-[(2,6-diisopropylphenyl)imino]pyrrolide) affords a single product, with the empirical formula RuCl[(2,6-iPr2C6H3)N=CHC4H3N](PPh3)2. We identify this species as a sigma-pyrrolato complex, [Ru(NN')(PPh3)2]2(mu-Cl)2 (3b), rather than mononuclear RuCl(NN')(PPh3)2 (3a), on the basis of detailed 1D and 2D NMR characterization in solution and in the solid state. Retention of the chelating, sigma-bound iminopyrrolato unit within 3b, despite the presence of labile (dative) chloride and PPh3 donors, indicates that the chelate effect is sufficient to inhibit sigma --> pi isomerization of 3b to a piano-stool, pi-pyrrolato structure. 2D COSY, SECSY, and J-resolved solid-state 31P NMR experiments confirm that the PPh3 ligands on each metal center are magnetically and crystallographically inequivalent, and 31P CP/MAS NMR experiments reveal the largest 99Ru-31P spin-spin coupling constant (1J(99Ru,31P) = 244 +/- 20 Hz) yet measured. Finally, 31P dipolar-chemical shift spectroscopy is applied to determine benchmark phosphorus chemical shift tensors for phosphine ligands in hexacoordinate ruthenium complexes.

  6. Neutronic reactor

    DOEpatents

    Carleton, John T.

    1977-01-25

    A graphite-moderated nuclear reactor includes channels between blocks of graphite and also includes spacer blocks between adjacent channeled blocks with an axis of extension normal to that of the axis of elongation of the channeled blocks to minimize changes in the physical properties of the graphite as a result of prolonged neutron bombardment.

  7. Sonochemical Reactors.

    PubMed

    Gogate, Parag R; Patil, Pankaj N

    2016-10-01

    Sonochemical reactors are based on the generation of cavitational events using ultrasound and offer immense potential for the intensification of physical and chemical processing applications. The present work presents a critical analysis of the underlying mechanisms for intensification, available reactor configurations and overview of the different applications exploited successfully, though mostly at laboratory scales. Guidelines have also been presented for optimum selection of the important operating parameters (frequency and intensity of irradiation, temperature and liquid physicochemical properties) as well as the geometric parameters (type of reactor configuration and the number/position of the transducers) so as to maximize the process intensification benefits. The key areas for future work so as to transform the successful technique at laboratory/pilot scale into commercial technology have also been discussed. Overall, it has been established that there is immense potential for sonochemical reactors for process intensification leading to greener processing and economic benefits. Combined efforts from a wide range of disciplines such as material science, physics, chemistry and chemical engineers are required to harness the benefits at commercial scale operation.

  8. NEUTRONIC REACTORS

    DOEpatents

    Anderson, H.L.

    1958-10-01

    The design of control rods for nuclear reactors are described. In this design the control rod consists essentially of an elongated member constructed in part of a neutron absorbing material and having tube means extending therethrough for conducting a liquid to cool the rod when in use.

  9. NEUTRONIC REACTOR

    DOEpatents

    Creutz, E.C.; Ohlinger, L.A.; Weinberg, A.M.; Wigner, E.P.; Young, G.J.

    1959-10-27

    BS>A reactor cooled by water, biphenyl, helium, or other fluid with provision made for replacing the fuel rods with the highest plutonium and fission product content without disassembling the entire core and for promptly cooling the rods after their replacement in order to prevent build-up of heat from fission product activity is described.

  10. Neutronic reactor

    DOEpatents

    Wende, Charles W. J.

    1976-08-17

    A safety rod for a nuclear reactor has an inner end portion having a gamma absorption coefficient and neutron capture cross section approximately equal to those of the adjacent shield, a central portion containing materials of high neutron capture cross section and an outer end portion having a gamma absorption coefficient at least equal to that of the adjacent shield.

  11. Reactor assessments of advanced bumpy torus configurations

    SciTech Connect

    Uckan, N.A.; Owen, L.W.; Spong, D.A.; Miller, R.L.; Ard, W.B.; Pipkins, J.F.; Schmitt, R.J.

    1984-02-01

    Recently, several innovative approaches were introduced for enhancing the performance of the basic ELMO Bumpy Torus (EBT) concept and for improving its reactor potential. These include planar racetrack and square geometries, Andreoletti coil systems, and bumpy torus-stellarator hybrids (which include twisted racetrack and helical axis stellarator - snakey torus). Preliminary evaluations of reactor implications of each approach have been carried out based on magnetics (vacuum) calculations, transport and scaling relationships, and stability properties deduced from provisional configurations that implement the approach but are not necessarily optimized. Further optimization is needed in all cases to evaluate the full potential of each approach. Results of these studies indicate favorable reactor projections with a significant reduction in reactor physical size as compared to conventional EBT reactor designs carried out in the past.

  12. Irradiation Facilities at the Advanced Test Reactor

    SciTech Connect

    S. Blaine Grover

    2005-12-01

    The Advanced Test Reactor (ATR) is the third generation and largest test reactor built in the Reactor Technology Complex (RTC – formerly known as the Test Reactor Area), located at the Idaho National Laboratory (INL), to study the effects of intense neutron and gamma radiation on reactor materials and fuels. The RTC was established in the early 1950s with the development of the Materials Testing Reactor (MTR), which operated until 1970. The second major reactor was the Engineering Test Reactor (ETR), which operated from 1957 to 1981, and finally the ATR, which began operation in 1967 and will continue operation well into the future. These reactors have produced a significant portion of the world’s data on materials response to reactor environments. The wide range of experiment facilities in the ATR and the unique ability to vary the neutron flux in different areas of the core allow numerous experiment conditions to co-exist during the same reactor operating cycle. Simple experiments may involve a non-instrumented capsule containing test specimens with no real-time monitoring or control capabilities1. More sophisticated testing facilities include inert gas temperature control systems and pressurized water loops that have continuous chemistry, pressure, temperature, and flow control as well as numerous test specimen monitoring capabilities. There are also apparatus that allow for the simulation of reactor transients on test specimens.

  13. Assessment of dam impacts on sediment dynamics and channel geometry in complex anthropogenic systems: feedbacks from comparative study of the Sacramento and the Ain Rivers

    NASA Astrophysics Data System (ADS)

    Rollet, A. J.; Piégay, H.; Michalkova, M.; Kondolf, G. M.

    2009-04-01

    Numerous studies have demonstrated the complexity of river adjustments downstream dams (Williams and Wolman, 1984; Brandt, 2000; Petts and Gurnell, 2005), depending on many parameters such catchment geology context (Grant et al., 2003), land use, pre-dam sediment supply and transport regime, degree of hydrologic alteration (Church, 1995; Schmidt and Wilcock, 2008), and dam characteristics and operation (Brewer and Lewin, 1998). Dam impact is particularly difficult to evaluate in river systems where human pressures are old and manifold, and where dam-induced impacts can be compounded by other human influences, such as in-channel aggregate mining (Kondolf 1997). In such cases, it may be challenging to sort out the causal links between dam-induced disruptions and resulting channel adjustment. To illustrate these problems, we introduce two complex case studies, the Ain (France) and Sacramento (California) Rivers, both freely meandering rivers regulated since mid-20th century, whose sedimentary and morphologic dynamic have been modified in different ways since the end of the 19th century. Dam impacts can be distinguished from the effects of other factors such as floodplain disconnection by flood-control infrastructure, land-use changes, and artificial meander-bend cutoff. The Ain River evinces a significant sediment deficit, which results in bed degradation, decrease in area of gravel bars , and reduced lateral channel migration. As a result, sediment supply is reduced not only from trapping by upstream reservoirs but also by reduced bank erosion. In the case of the Sacramento, the impact of the dam is not as clear as on the Ain due to major effects of prior pressures on the channel. Using aerial imagery and field measurements (grain-size measurements…), we led a spatiotemporal study of several morphologic parameters (active channel narrowing, gravel bar areas …) to underline the relative contribution of dams to the contemporary channel evolution. These analyses are

  14. DFT study of the geometry and energy order of the low singlet and triplet states of [d4-eta5-CpMo(CO)2X] 16-electron complexes (X = halogen, CN, H, and CH3).

    PubMed

    Hasanayn, Faraj; Markarian, Marie-Zabel; Al-Rifai, Rasha

    2004-06-14

    DFT methods have been used to investigate the dependence of the geometry and energy order of the low energy states of [d(4)-eta(5)-CpMo(CO)(2)X] 16-electron complexes on X (X = halogen, CN, H and CH(3)). The calculations use a double-zeta plus polarization valence basis set on all atoms and utilize relativistic ECPs on Mo and the heavier halogens. In every case two singlet and two triplet electronic states have been considered and minimized at the B3LYP level. For X = Cl, additional calculations were carried out at the BPW91, CCSD(T), and CASSCF levels. In the C(s) point group, the singlet states are from the (1a')(2)(1a'')(2) and (1a')(2)(2a')(2) configurations of the valence d(4) electrons of the metal, and are denoted (1)A'-a and (1)A'-b, respectively. The triplet species are for the lowest (3)A'' and (3)A' states from the (1a')(2)(2a')(1)(1a'')(1) and (1a'')(2)(1a')(1)(2a')(1) d(4) configurations. For all substituents, the geometry of both the singlet and triplet states is found to distort substantially from the uniform 3-leg piano-stool structural motif, a behavior that can be related to Jahn-Teller effects. When X is a halogen or a methyl, (1)A'-b is predicted to be lower than (1)A'-a, while the reverse order of these two singlet states is calculated for X = H and CN. For all substituents (3)A' is substantially higher than (3)A''. In turn, the energy of (3)A'' is calculated to be comparable to the lower singlet state of each complex. Attempts are made to rationalize some of these results using qualitative MO theory.

  15. Geometry Constrained N-(5,6,7-Trihydroquinolin-8-ylidene)arylaminopalladium Dichloride Complexes: Catalytic Behavior toward Methyl Acrylate (MA), Methyl Acrylate-co-Norbornene (MA-co-NB) Polymerization and Heck Coupling.

    PubMed

    Zeng, Yanning; Mahmood, Qaiser; Liang, Tongling; Sun, Wen-Hua

    2016-12-07

    A new pair of plladium complexes (Pd4 and Pd5) ligated with constrained N-(5,6,7-trihydroquinolin-8-ylidene)arylamine ligands have been prepared and well characterized by ¹H-, (13)C-NMR and FTIR spectroscopies as well as elemental analysis. The molecular structure of Pd4 and Pd5 in solid state have also been determined by X-ray diffraction, showing slightly distorted square planar geometry around the palladium metal center. All complexes Pd1-Pd5 are revealed highly efficient catalyst in methyl acrylate (MA) polymerization as well as methyl acrylate/norbornene (MA/NB) copolymerization. In the case of MA polymerization, as high as 98.4% conversion with high molecular weight up to 6282 kg·mol(-1) was achieved. Likewise, Pd3 complex has good capability to incorporate about 18% NB content into MA polymer chains. Furthermore, low catalyst loadings (0.002 mol %) of Pd4 or Pd5 are able to efficiently mediate the coupling of haloarenes with styrene affording up to 98% conversion.

  16. Continuous steroid biotransformations in microchannel reactors.

    PubMed

    Marques, Marco P C; Fernandes, Pedro; Cabral, Joaquim M S; Znidaršič-Plazl, Polona; Plazl, Igor

    2012-01-15

    The use of microchannel reactor based technologies within the scope of bioprocesses as process intensification and production platforms is gaining momentum. Such trend can be ascribed a particular set of characteristics of microchannel reactors, namely the enhanced mass and heat transfer, combined with easier handling and smaller volumes required, as compared to traditional reactors. In the present work, a continuous production process of 4-cholesten-3-one by the enzymatic oxidation of cholesterol without the formation of any by-product was assessed. The production was carried out within Y-shaped microchannel reactors in an aqueous-organic two-phase system. Substrate was delivered from the organic phase to aqueous phase containing cholesterol oxidase and the product formed partitions back to the organic phase. The aqueous phase was then forced through a plug-flow reactor, containing immobilized catalase. This step aimed at the reduction of hydrogen peroxide formed as a by-product during cholesterol oxidation, to avoid cholesterol oxidase deactivation due to said by-product. This setup was compared with traditional reactors and modes of operation. The results showed that microchannel reactor geometry outperformed traditional stirred tank and plug-flow reactors reaching similar conversion yields at reduced residence time. Coupling the plug-flow reactor containing catalase enabled aqueous phase reuse with maintenance of 30% catalytic activity of cholesterol oxidase while eliminating hydrogen peroxide. A final production of 36 m of cholestenone was reached after 300 hours of operation.

  17. Complexity.

    PubMed

    Gómez-Hernández, J Jaime

    2006-01-01

    It is difficult to define complexity in modeling. Complexity is often associated with uncertainty since modeling uncertainty is an intrinsically difficult task. However, modeling uncertainty does not require, necessarily, complex models, in the sense of a model requiring an unmanageable number of degrees of freedom to characterize the aquifer. The relationship between complexity, uncertainty, heterogeneity, and stochastic modeling is not simple. Aquifer models should be able to quantify the uncertainty of their predictions, which can be done using stochastic models that produce heterogeneous realizations of aquifer parameters. This is the type of complexity addressed in this article.

  18. Heterogeneous Transmutation Sodium Fast Reactor

    SciTech Connect

    S. E. Bays

    2007-09-01

    The threshold-fission (fertile) nature of Am-241 is used to destroy this minor actinide by capitalizing upon neutron capture instead of fission within a sodium fast reactor. This neutron-capture and its subsequent decay chain leads to the breeding of even neutron number plutonium isotopes. A slightly moderated target design is proposed for breeding plutonium in an axial blanket located above the active “fast reactor” driver fuel region. A parametric study on the core height and fuel pin diameter-to-pitch ratio is used to explore the reactor and fuel cycle aspects of this design. This study resulted in both non-flattened and flattened core geometries. Both of these designs demonstrated a high capacity for removing americium from the fuel cycle. A reactivity coefficient analysis revealed that this heterogeneous design will have comparable safety aspects to a homogeneous reactor of comparable size. A mass balance analysis revealed that the heterogeneous design may reduce the number of fast reactors needed to close the current once-through light water reactor fuel cycle.

  19. Computational study of the equilibrium geometry and anharmonic vibrational spectra of PbX2 ··· NO and PbX2 ··· ON (X = F, Cl, Br, I) complexes

    NASA Astrophysics Data System (ADS)

    Kowal, Andrzej T.

    2010-06-01

    Equilibrium geometry parameters of the open shell PbX2 ... NO and PbX2 ... ON (X = F, Cl, Br, I) complexes have been computed by second-order Z-averaged perturbation theory (ZAPT2) with Stevens-Basch-Krauss-Jasien-Cundari (SBKJC) scalar-relativistic effective core potentials (RECP) and basis sets on all atoms. Equilibrium geometries of both PbX2 ... NO and PbX2 ... ON bonding isomers conform to Cs symmetry structure with end-on ligand coordination, and are characterized by Pb-N bond length within 266.6-271.7 pm range, Pb-O distance of 267.8-275.8 pm, Pb-N-O angle within 109.2-120.7° range, and Pb-O-N angle of 117.1-127.8°. Anharmonic vibrational spectra of the PbX2 ... NO and PbX2 ... ON complexes have been calculated by direct correlation-corrected vibrational self-consistent field (CC-VSCF) method enhanced with second-order perturbative correction using potential energy surfaces (PESs) determined at ZAPT2/SBKJC+(d) level in curvilinear (internal) coordinates. Fundamental ν(Pb-N) stretching mode has been computed at 232.8 to 209.0 cm-1 within PbX2 ... NO series. whereas ν(Pb-O) stretching mode fundamental evaluation in PbX2 ... ON series afforded wavenumbers within 183.2-150.7 cm-1 range. Blue shift of the ν(N=O) stretching mode wavenumber upon PbX2 ... NO complex formation, computed in anharmonic approximation, 15.8-14.6 cm-1, correctly reproduces the effect observed in the low-temperature Ar matrix spectra of PbX2 ... NO compounds. Influence of complex formation on the νs(Pb-X) and νas(Pb-X) fundamentals of PbX2 halides has also been discussed. Two-dimensional mapping of the ? (Qi , Qj ) mode-mode coupling potential has been used to rationalize the origin of mode coupling related anharmonic corrections.

  20. LBM for cyclic voltammetry of electrochemically mediated enzyme reactions and Rayleigh-Bénard convection in electrochemical reactors

    NASA Astrophysics Data System (ADS)

    Amaya-Ventura, G. A.; Rodríguez-Romo, S.

    2012-02-01

    A few of the applications of the Lattice Boltzmann Method have been used to model the complex bioelectrochemical phenomena presented here; cyclic voltammetry of electrically assisted enzyme reactions for one instance, and complex chemical reactions with simultaneous momentum, heat and mass transfer as another example. In the first case, we reproduce experimental data and predict new results (not feasible of being obtained by other numerical methods); the evolution of the diffusion boundary layer, which is important information from the numerical viewpoint to design reactors. As second, our model of non isothermal electrochemical enzyme reactor with a complex chemical-thermohydrodynamics involves an enzyme reaction taking place over two parallel rectangular enzyme immobilized electrodes, within a Rayleigh-Bénard convection system, a multifaceted subject not yet studied simultaneously. Realistic velocity, temperature, and concentration profiles as well as the corresponding Faradaic currents for different geometries and heating settings are provided, showing the goodness of our approach.

  1. Mathematical modeling of diffusion and reaction in the hydrolysis of vegetable protein in an immobilized enzyme recycle reactor.

    PubMed

    Adu-Amankwa, B; Constantinides, A

    1984-02-01

    Experimental investigation is by far the most effective approach for studying the behavior of physical systems. However, an enzymatic solubilization of vegetable protein is a complex combination of intrinsic problems, of which many are not easily adaptable to experimental investigation. Experimental designs to study enzyme vegetable protein reactions yield data which describe the extramembraneous activity of the immobilized enzyme. In a continuous recycle immobilized enzyme reactor, the microenvironment concentration of the substrate or product in the membrane phase, or the concentrations along the reactor axial length in the bulk phase are not discernible to the experimenter. However, the knowledge of such concentration profiles is important in weighing the significance of such factors as intermembrane diffusion, enzyme loading, wet membrane size, and the mode of operation of the reactor. The simulation of mathematical models, which describe the physical system within the constraints imposed, yields information which is vital to the understanding of the process occurring in the reactor. The kinetics and diffusion of an immobilized thermophilic Penicillium duponti enzyme at pH 3.4-3.7 and 50 degrees C was modeled mathematically. The kinetic parameters were evaluated by fitting a model to experimental data using nonlinear regression analysis. Simulation profiles of the effects of reactor geometry, substrate concentration, membrane thickness, and enzyme leading on the hydrolysis rate are presented. From the profiles generated by the mathematical model, the best operational reactor strategy is recommended.

  2. NUCLEAR REACTOR

    DOEpatents

    Grebe, J.J.

    1959-12-15

    A reactor which is particularly adapted tu serve as a heat source for a nuclear powered alrcraft or rocket is described. The core of this reactor consists of a porous refractory modera;or body which is impregnated with fissionable nuclei. The core is designed so that its surface forms tapered inlet and outlet ducts which are separated by the porous moderator body. In operation a gaseous working fluid is circulated through the inlet ducts to the surface of the moderator, enters and passes through the porous body, and is heated therein. The hot gas emerges into the outlet ducts and is available to provide thrust. The principle advantage is that tremendous quantities of gas can be quickly heated without suffering an excessive pressure drop.

  3. REACTOR UNLOADING

    DOEpatents

    Leverett, M.C.

    1958-02-18

    This patent is related to gas cooled reactors wherein the fuel elements are disposed in vertical channels extending through the reactor core, the cooling gas passing through the channels from the bottom to the top of the core. The invention is a means for unloading the fuel elements from the core and comprises dump values in the form of flat cars mounted on wheels at the bottom of the core structure which support vertical stacks of fuel elements. When the flat cars are moved, either manually or automatically, for normal unloading purposes, or due to a rapid rise in the reproduction ratio within the core, the fuel elements are permtted to fall by gravity out of the core structure thereby reducing the reproduction ratio or stopping the reaction as desired.

  4. NEUTRONIC REACTOR

    DOEpatents

    Wade, E.J.

    1958-09-16

    This patent relates to a reflector means for a neutronic reactor. A reflector comprised of a plurality of vertically movable beryllium control members is provided surrounding the sides of the reactor core. An absorber of fast neutrons comprised of natural uramum surrounds the reflector. An absorber of slow neutrons surrounds the absorber of fast neutrons and is formed of a plurality of beryllium blocks having natural uranium members distributcd therethrough. in addition, a movable body is positioned directly below the core and is comprised of a beryllium reflector and an absorbing member attached to the botiom thereof, the absorbing member containing a substance selected from the goup consisting of natural urantum and Th/sup 232/.

  5. REACTOR MONITORING

    DOEpatents

    Bugbee, S.J.; Hanson, V.F.; Babcock, D.F.

    1959-02-01

    A neutron density inonitoring means for reactors is described. According to this invention a tunnel is provided beneath and spaced from the active portion of the reactor and extends beyond the opposite faces of the activc portion. Neutron beam holes are provided between the active portion and the tunnel and open into the tunnel near the middle thereof. A carriage operates back and forth in the tunnel and is adapted to convey a neutron detector, such as an ion chamber, and position it beneath one of the neutron beam holes. This arrangement affords convenient access of neutron density measuring instruments to a location wherein direct measurement of neutron density within the piles can be made and at the same time affords ample protection to operating personnel.

  6. NUCLEAR REACTOR

    DOEpatents

    Treshow, M.

    1958-08-19

    A neuclear reactor is described of the heterogeneous type and employing replaceable tubular fuel elements and heavy water as a coolant and moderator. A pluraltty of fuel tubesa having their axes parallel, extend through a tank type pressure vessel which contatns the liquid moderator. The fuel elements are disposed within the fuel tubes in the reaetive portion of the pressure vessel during normal operation and the fuel tubes have removable plug members at each end to permit charging and discharging of the fuel elements. The fuel elements are cylindrical strands of jacketed fissionable material having helical exterior ribs. A bundle of fuel elements are held within each fuel tube with their longitudinal axes parallel, the ribs serving to space them apart along their lengths. Coolant liquid is circulated through the fuel tubes between the spaced fuel elements. Suitable control rod and monitoring means are provided for controlling the reactor.

  7. Neutronic reactor

    DOEpatents

    Lewis, Warren R.

    1978-05-30

    A graphite-moderated, water-cooled nuclear reactor including a plurality of rectangular graphite blocks stacked in abutting relationship in layers, alternate layers having axes which are normal to one another, alternate rows of blocks in alternate layers being provided with a channel extending through the blocks, said channeled blocks being provided with concave sides and having smaller vertical dimensions than adjacent blocks in the same layer, there being nuclear fuel in the channels.

  8. NUCLEAR REACTORS

    DOEpatents

    Long, E.; Ashby, J.W.

    1958-09-16

    ABS>A graphite moderator structure is presented for a nuclear reactor compriscd of an assembly of similarly orientated prismatic graphite blocks arranged on spaced longitudinal axes lying in common planes wherein the planes of the walls of the blocks are positioned so as to be twisted reintive to the planes of said axes so thatthe unlmpeded dtrect paths in direction wholly across the walls of the blocks are limited to the width of the blocks plus spacing between the blocks.

  9. NUCLEAR REACTOR

    DOEpatents

    Grebe, J.J.

    1961-01-24

    A core structure for neutronic reactors adapted for the propulsion of aircraft and rockets is offered. The core is designed for cooling by gaseous media, and comprises a plurality of hollow tapered tubular segments of a porous moderating material impregniated with fissionable fuel nested about a common axis. Alternate ends of the segments are joined. In operation a coolant gas passes through the porous structure and is heated.

  10. NUCLEAR REACTORS

    DOEpatents

    Koch, L.J.; Rice, R.E. Jr.; Denst, A.A.; Rogers, A.J.; Novick, M.

    1961-12-01

    An active portion assembly for a fast neutron reactor is described wherein physical distortions resulting in adverse changes in the volume-to-mass ratio are minimized. A radially expandable locking device is disposed within a cylindrical tube within each fuel subassembly within the active portion assembly, and clamping devices expandable toward the center of the active portion assembly are disposed around the periphery thereof. (AEC)

  11. X-ray absorption spectroscopy to analyze nuclear geometry and electronic structure of biological metal centers--potential and questions examined with special focus on the tetra-nuclear manganese complex of oxygenic photosynthesis.

    PubMed

    Dau, Holger; Liebisch, Peter; Haumann, Michael

    2003-07-01

    X-ray absorption spectroscopy (XAS) has become a prominent tool for the element-specific analysis of transition metals at the catalytic center of metalloenzymes. In the present study the information content of X-ray spectra with respect to the nuclear geometry and, in particular, to the electronic structure of the protein-bound metal ions is explored using the manganese complex of photosystem II (PSIII) as a model system. The EXAFS range carries direct information on the number and distances of ligands as well as on the chemical type of the ligand donor function. For first-sphere ligands and second-sphere metals (in multinuclear complexes), the determination of precise distances is mostly straightforward, whereas the determination of coordination numbers clearly requires more effort. The EXAFS section starts with an exemplifying discussion of a PSII spectrum data set with focus on the coordination number problem. Subsequently, the method of linear dichroism EXAFS spectroscopy is introduced and it is shown how the EXAFS data leads to an atomic resolution model for the tetra-manganese complex of PSII. In the XANES section the following aspects are considered: (1) Alternative approaches are evaluated for determination of the metal-oxidation state by comparison with a series of model compounds. (2) The interpretation of XANES spectra in terms of molecular orbitals (MOs) is approached by comparative multiple-scattering calculations and MO calculations. (3) The underlying reasons for the oxidation-state dependence of the XANES spectra are explored. Furthermore, the potential of modern XANES theory is demonstrated by presenting first simulations of the dichroism in the XANES spectra of the PSII manganese complex.

  12. REACTOR CONTROL

    DOEpatents

    Ruano, W.J.

    1957-12-10

    This patent relates to nuclear reactors of the type which utilize elongited rod type fuel elements immersed in a liquid moderator and shows a design whereby control of the chain reaction is obtained by varying the amount of moderator or reflector material. A central tank for containing liquid moderator and fuel elements immersed therein is disposed within a surrounding outer tank providing an annular space between the two tanks. This annular space is filled with liquid moderator which functions as a reflector to reflect neutrons back into the central reactor tank to increase the reproduction ratio. Means are provided for circulating and cooling the moderator material in both tanks and additional means are provided for controlling separately the volume of moderator in each tank, which latter means may be operated automatically by a neutron density monitoring device. The patent also shows an arrangement for controlling the chain reaction by injecting and varying an amount of poisoning material in the moderator used in the reflector portion of the reactor.

  13. Space reactors

    NASA Astrophysics Data System (ADS)

    Ranken, W. A.

    1983-01-01

    Progress in design studies and technology for the SP-100 Project - successor to the Space Power Advanced Reactor (SPAR) Project - is reported for the period October 1, 1981 to March 31, 1982. The basis for selecting a high-temperature, UO2-fueled, heat-pipe-cooled reactor with a thermoelectric conversion system as the 100/kW-sub e/ reference design has been reviewed. Although no change has been made in the general concept, design studies have been done to investigate various reactor/conversion system coupling methods and core design modifications. Thermal and mechanical finite element modeling and three dimensional Monte Carlo analysis of a core with individual finned fuel elements are reported. Studies of unrestrained fuel irradiation data are discussed that are relevant both to the core modeling work and to the design and fabrication of the first in-pile irradiation test, which is also reported. Work on lithium-filled core heat pipe development is described, including the attainment of 15.6 kW/sub t/ operation at 1525 K for a 2-m-long heat pipe with a 15.7-mm outside diameter. The successful operation of a 5.5-m-long, lightweight potassium/titanium heat pipe at 760 K is described, and test results of a thermoelectric module with GaP-modified SiGe thermoelectric elements are presented.

  14. Pendant alkyl and aryl groups on tin control complex geometry and reactivity with H2/D2 in Pt(SnR3)2(CNBu(t))2 (R = Bu(t), Pr(i), Ph, mesityl).

    PubMed

    Koppaka, Anjaneyulu; Zhu, Lei; Yempally, Veeranna; Isrow, Derek; Pellechia, Perry J; Captain, Burjor

    2015-01-14

    The complex Pt(SnBu(t)3)2(CNBu(t))2(H)2, 1, was obtained from the reaction of Pt(COD)2 and Bu(t)3SnH, followed by addition of CNBu(t). The two hydride ligands in 1 can be eliminated, both in solution and in the solid state, to yield Pt(SnBu(t)3)2(CNBu(t))2, 2. Addition of hydrogen to 2 at room temperature in solution and in the solid state regenerates 1. Complex 2 catalyzes H2-D2 exchange in solution to give HD. The proposed mechanism of exchange involves reductive elimination of Bu(t)3SnH from 1 to afford vacant sites on the Pt center, thus facilitating the exchange process. This is supported by isolation and characterization of Pt(SnMes3)(SnBu(t)3)(CNBu(t))2, 3, when the addition of H2 to 2 was carried out in the presence of free ligand Mes3SnH (Mes = 2,4,6-Me3C6H2). Complex Pt(SnMes3)2(CNBu(t))2, 5, can be prepared from the reaction of Pt(COD)2 with Mes3SnH and CNBu(t). The exchange reaction of 2 with Ph3SnH gave Pt(SnPh3)3(CNBu(t))2(H), 6, wherein both SnBu(t)3 ligands are replaced by SnPh3. Complex 6 decomposes in air to form square planar Pt(SnPh3)2(CNBu(t))2, 7. The complex Pt(SnPr(i)3)2(CNBu(t))2, 8, was also prepared. Out of the four analogous complexes Pt(SnR3)2(CNBu(t))2 (R = Bu(t), Mes, Ph, or Pr(i)), only the Bu(t) analogue does both H2 activation and H2-D2 exchange. This is due to steric effects imparted by the bulky Bu(t) groups that distort the geometry of the complex considerably from planarity. The reaction of Pt(COD)2 with Bu(t)3SnH and CO gas afforded trans-Pt(SnBu(t)3)2(CO)2, 9. Compound 9 can be converted to 2 by replacement of the CO ligands with CNBu(t) via the intermediate Pt(SnBu(t)3)2(CNBu(t))2(CO), 10.

  15. The Beauty of Geometry

    ERIC Educational Resources Information Center

    Morris, Barbara H.

    2004-01-01

    This article describes a geometry project that used the beauty of stained-glass-window designs to teach middle school students about geometric figures and concepts. Three honors prealgebra teachers and a middle school mathematics gifted intervention specialist created a geometry project that covered the curriculum and also assessed students'…

  16. Twistors to twisted geometries

    SciTech Connect

    Freidel, Laurent; Speziale, Simone

    2010-10-15

    In a previous paper we showed that the phase space of loop quantum gravity on a fixed graph can be parametrized in terms of twisted geometries, quantities describing the intrinsic and extrinsic discrete geometry of a cellular decomposition dual to the graph. Here we unravel the origin of the phase space from a geometric interpretation of twistors.

  17. Geometry + Technology = Proof

    ERIC Educational Resources Information Center

    Lyublinskaya, Irina; Funsch, Dan

    2012-01-01

    Several interactive geometry software packages are available today to secondary school teachers. An example is The Geometer's Sketchpad[R] (GSP), also known as Dynamic Geometry[R] software, developed by Key Curriculum Press. This numeric based technology has been widely adopted in the last twenty years, and a vast amount of creativity has been…

  18. Euclidean Geometry via Programming.

    ERIC Educational Resources Information Center

    Filimonov, Rossen; Kreith, Kurt

    1992-01-01

    Describes the Plane Geometry System computer software developed at the Educational Computer Systems laboratory in Sofia, Bulgaria. The system enables students to use the concept of "algorithm" to correspond to the process of "deductive proof" in the development of plane geometry. Provides an example of the software's capability…

  19. Geometry of multihadron production

    SciTech Connect

    Bjorken, J.D.

    1994-10-01

    This summary talk only reviews a small sample of topics featured at this symposium: Introduction; The Geometry and Geography of Phase space; Space-Time Geometry and HBT; Multiplicities, Intermittency, Correlations; Disoriented Chiral Condensate; Deep Inelastic Scattering at HERA; and Other Contributions.

  20. Geometry + Technology = Proof

    ERIC Educational Resources Information Center

    Lyublinskaya, Irina; Funsch, Dan

    2012-01-01

    Several interactive geometry software packages are available today to secondary school teachers. An example is The Geometer's Sketchpad[R] (GSP), also known as Dynamic Geometry[R] software, developed by Key Curriculum Press. This numeric based technology has been widely adopted in the last twenty years, and a vast amount of creativity has been…