WorldWideScience

Sample records for model structure computation

  1. Structure, function, and behaviour of computational models in systems biology.

    Science.gov (United States)

    Knüpfer, Christian; Beckstein, Clemens; Dittrich, Peter; Le Novère, Nicolas

    2013-05-31

    Systems Biology develops computational models in order to understand biological phenomena. The increasing number and complexity of such "bio-models" necessitate computer support for the overall modelling task. Computer-aided modelling has to be based on a formal semantic description of bio-models. But, even if computational bio-models themselves are represented precisely in terms of mathematical expressions their full meaning is not yet formally specified and only described in natural language. We present a conceptual framework - the meaning facets - which can be used to rigorously specify the semantics of bio-models. A bio-model has a dual interpretation: On the one hand it is a mathematical expression which can be used in computational simulations (intrinsic meaning). On the other hand the model is related to the biological reality (extrinsic meaning). We show that in both cases this interpretation should be performed from three perspectives: the meaning of the model's components (structure), the meaning of the model's intended use (function), and the meaning of the model's dynamics (behaviour). In order to demonstrate the strengths of the meaning facets framework we apply it to two semantically related models of the cell cycle. Thereby, we make use of existing approaches for computer representation of bio-models as much as possible and sketch the missing pieces. The meaning facets framework provides a systematic in-depth approach to the semantics of bio-models. It can serve two important purposes: First, it specifies and structures the information which biologists have to take into account if they build, use and exchange models. Secondly, because it can be formalised, the framework is a solid foundation for any sort of computer support in bio-modelling. The proposed conceptual framework establishes a new methodology for modelling in Systems Biology and constitutes a basis for computer-aided collaborative research.

  2. Constructive modelling of structural turbulence: computational experiment

    Energy Technology Data Exchange (ETDEWEB)

    Belotserkovskii, O M; Oparin, A M; Troshkin, O V [Institute for Computer Aided Design, Russian Academy of Sciences, Vtoraya Brestskaya st., 19/18, Moscow, 123056 (Russian Federation); Chechetkin, V M [Keldysh Institute for Applied Mathematics, Russian Academy of Sciences, Miusskaya sq., 4, Moscow, 125047 (Russian Federation)], E-mail: o.bel@icad.org.ru, E-mail: a.oparin@icad.org.ru, E-mail: troshkin@icad.org.ru, E-mail: chech@gin@keldysh.ru

    2008-12-15

    Constructively, the analysis of the phenomenon of turbulence must and can be performed through direct numerical simulations of mechanics supposed to be inherent to secondary flows. This one reveals itself through such instances as large vortices, structural instabilities, vortex cascades and principal modes discussed in this paper. Like fragments of a puzzle, they speak of a motion ordered with its own nuts and bolts, however chaotic it appears at first sight. This opens an opportunity for a multi-oriented approach of which a prime ideology seems to be a rational combination of grid, spectral and statistical methods. An attempt is made to bring together the above instances and produce an alternative point of view on the phenomenon in question when based on the main laws of conservation.

  3. An integrative computational modelling of music structure apprehension

    DEFF Research Database (Denmark)

    Lartillot, Olivier

    2014-01-01

    , the computational model, by virtue of its generality, extensiveness and operationality, is suggested as a blueprint for the establishment of cognitively validated model of music structure apprehension. Available as a Matlab module, it can be used for practical musicological uses.......An objectivization of music analysis requires a detailed formalization of the underlying principles and methods. The formalization of the most elementary structural processes is hindered by the complexity of music, both in terms of profusions of entities (such as notes) and of tight interactions...... between a large number of dimensions. Computational modeling would enable systematic and exhaustive tests on sizeable pieces of music, yet current researches cover particular musical dimensions with limited success. The aim of this research is to conceive a computational modeling of music analysis...

  4. Mathematical modellings and computational methods for structural analysis of LMFBR's

    International Nuclear Information System (INIS)

    Liu, W.K.; Lam, D.

    1983-01-01

    In this paper, two aspects of nuclear reactor problems are discussed, modelling techniques and computational methods for large scale linear and nonlinear analyses of LMFBRs. For nonlinear fluid-structure interaction problem with large deformation, arbitrary Lagrangian-Eulerian description is applicable. For certain linear fluid-structure interaction problem, the structural response spectrum can be found via 'added mass' approach. In a sense, the fluid inertia is accounted by a mass matrix added to the structural mass. The fluid/structural modes of certain fluid-structure problem can be uncoupled to get the reduced added mass. The advantage of this approach is that it can account for the many repeated structures of nuclear reactor. In regard to nonlinear dynamic problem, the coupled nonlinear fluid-structure equations usually have to be solved by direct time integration. The computation can be very expensive and time consuming for nonlinear problems. Thus, it is desirable to optimize the accuracy and computation effort by using implicit-explicit mixed time integration method. (orig.)

  5. Algebraic Modeling of Topological and Computational Structures and Applications

    CERN Document Server

    Theodorou, Doros; Stefaneas, Petros; Kauffman, Louis

    2017-01-01

    This interdisciplinary book covers a wide range of subjects, from pure mathematics (knots, braids, homotopy theory, number theory) to more applied mathematics (cryptography, algebraic specification of algorithms, dynamical systems) and concrete applications (modeling of polymers and ionic liquids, video, music and medical imaging). The main mathematical focus throughout the book is on algebraic modeling with particular emphasis on braid groups. The research methods include algebraic modeling using topological structures, such as knots, 3-manifolds, classical homotopy groups, and braid groups. The applications address the simulation of polymer chains and ionic liquids, as well as the modeling of natural phenomena via topological surgery. The treatment of computational structures, including finite fields and cryptography, focuses on the development of novel techniques. These techniques can be applied to the design of algebraic specifications for systems modeling and verification. This book is the outcome of a w...

  6. Using computational models to relate structural and functional brain connectivity

    Czech Academy of Sciences Publication Activity Database

    Hlinka, Jaroslav; Coombes, S.

    2012-01-01

    Roč. 36, č. 2 (2012), s. 2137-2145 ISSN 0953-816X R&D Projects: GA MŠk 7E08027 EU Projects: European Commission(XE) 200728 - BRAINSYNC Institutional research plan: CEZ:AV0Z10300504 Keywords : brain disease * computational modelling * functional connectivity * graph theory * structural connectivity Subject RIV: FH - Neurology Impact factor: 3.753, year: 2012

  7. Computer-assisted modeling: Contributions of computational approaches to elucidating macromolecular structure and function: Final report

    International Nuclear Information System (INIS)

    Walton, S.

    1987-01-01

    The Committee, asked to provide an assessment of computer-assisted modeling of molecular structure, has highlighted the signal successes and the significant limitations for a broad panoply of technologies and has projected plausible paths of development over the next decade. As with any assessment of such scope, differing opinions about present or future prospects were expressed. The conclusions and recommendations, however, represent a consensus of our views of the present status of computational efforts in this field

  8. COMPUTER MODELING OF STRUCTURAL - CONCENTRATION CHARACTERISTICS OF BUILDING COMPOSITE MATERIALS

    Directory of Open Access Journals (Sweden)

    I. I. Zaripova

    2015-09-01

    Full Text Available In the article the computer modeling of structural and concentration characteristics of the building composite material on the basis of the theory of the package. The main provisions of the algorithmon the basis of which it was possible to get the package with a significant number of packaged elements, making it more representative in comparison with existing analogues modeling. We describe the modeled area related areas, the presence of which determines the possibility of a percolation process, which in turn makes it possible to study and management of individual properties of the composite material of construction. As an example of the construction of a composite material is considered concrete that does not exclude the possibility of using algorithms and modeling results of similar studies for composite matrix type (matrix of the same material and distributed in a certain way by volume particles of another substance. Based on modeling results can be manufactured parts and construction elementsfor various purposes with improved technical characteristics (by controlling the concentration composition substance.

  9. Computational methods for structural load and resistance modeling

    Science.gov (United States)

    Thacker, B. H.; Millwater, H. R.; Harren, S. V.

    1991-01-01

    An automated capability for computing structural reliability considering uncertainties in both load and resistance variables is presented. The computations are carried out using an automated Advanced Mean Value iteration algorithm (AMV +) with performance functions involving load and resistance variables obtained by both explicit and implicit methods. A complete description of the procedures used is given as well as several illustrative examples, verified by Monte Carlo Analysis. In particular, the computational methods described in the paper are shown to be quite accurate and efficient for a material nonlinear structure considering material damage as a function of several primitive random variables. The results show clearly the effectiveness of the algorithms for computing the reliability of large-scale structural systems with a maximum number of resolutions.

  10. Computer Modeling of the Earliest Cellular Structures and Functions

    Science.gov (United States)

    Pohorille, Andrew; Chipot, Christophe; Schweighofer, Karl

    2000-01-01

    In the absence of extinct or extant record of protocells (the earliest ancestors of contemporary cells). the most direct way to test our understanding of the origin of cellular life is to construct laboratory models of protocells. Such efforts are currently underway in the NASA Astrobiology Program. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs for molecules that perform proto-cellular functions. Many of these functions, such as import of nutrients, capture and storage of energy. and response to changes in the environment are carried out by proteins bound to membranestructures at water-membrane interfaces and insert into membranes, (b) how these peptides aggregate to form membrane-spanning structures (eg. channels), and (c) by what mechanisms such aggregates perform essential proto-cellular functions, such as proton transport of protons across cell walls, a key step in cellular bioenergetics. The simulations were performed using the molecular dynamics method, in which Newton's equations of motion for each item in the system are solved iteratively. The problems of interest required simulations on multi-nanosecond time scales, which corresponded to 10(exp 6)-10(exp 8) time steps.

  11. De novo structural modeling and computational sequence analysis ...

    African Journals Online (AJOL)

    Different bioinformatics tools and machine learning techniques were used for protein structural classification. De novo protein modeling was performed by using I-TASSER server. The final model obtained was accessed by PROCHECK and DFIRE2, which confirmed that the final model is reliable. Until complete biochemical ...

  12. Selected Aspects of Computer Modeling of Reinforced Concrete Structures

    Directory of Open Access Journals (Sweden)

    Szczecina M.

    2016-03-01

    Full Text Available The paper presents some important aspects concerning material constants of concrete and stages of modeling of reinforced concrete structures. The problems taken into account are: a choice of proper material model for concrete, establishing of compressive and tensile behavior of concrete and establishing the values of dilation angle, fracture energy and relaxation time for concrete. Proper values of material constants are fixed in simple compression and tension tests. The effectiveness and correctness of applied model is checked on the example of reinforced concrete frame corners under opening bending moment. Calculations are performed in Abaqus software using Concrete Damaged Plasticity model of concrete.

  13. Computer modeling of magnetic structure for IC-35 cyclotron

    International Nuclear Information System (INIS)

    Alenitskij, Yu.G.; Morozov, N.A.

    1998-01-01

    An extensive series of calculations has been carried out in order to design the magnetic structure of the IC-35 cyclotron for radioisotope production. The calculations were carried out by 2-D POISCR code. The average magnetic field and its variation were produced with the help of two different calculation models. The parameters of the cyclotron magnetic system are presented

  14. Computational methods for constructing protein structure models from 3D electron microscopy maps.

    Science.gov (United States)

    Esquivel-Rodríguez, Juan; Kihara, Daisuke

    2013-10-01

    Protein structure determination by cryo-electron microscopy (EM) has made significant progress in the past decades. Resolutions of EM maps have been improving as evidenced by recently reported structures that are solved at high resolutions close to 3Å. Computational methods play a key role in interpreting EM data. Among many computational procedures applied to an EM map to obtain protein structure information, in this article we focus on reviewing computational methods that model protein three-dimensional (3D) structures from a 3D EM density map that is constructed from two-dimensional (2D) maps. The computational methods we discuss range from de novo methods, which identify structural elements in an EM map, to structure fitting methods, where known high resolution structures are fit into a low-resolution EM map. A list of available computational tools is also provided. Copyright © 2013 Elsevier Inc. All rights reserved.

  15. De novo structural modeling and computational sequence analysis ...

    African Journals Online (AJOL)

    Jane

    2011-07-25

    Jul 25, 2011 ... fold recognition and ab initio protein structures, classification of structural motifs and ... stringent cross validation method to evaluate the method's performance ..... Hauser H, Jagels K, Moule S, Mungall K, Norbertczak H,.

  16. Connecting Protein Structure to Intermolecular Interactions: A Computer Modeling Laboratory

    Science.gov (United States)

    Abualia, Mohammed; Schroeder, Lianne; Garcia, Megan; Daubenmire, Patrick L.; Wink, Donald J.; Clark, Ginevra A.

    2016-01-01

    An understanding of protein folding relies on a solid foundation of a number of critical chemical concepts, such as molecular structure, intra-/intermolecular interactions, and relating structure to function. Recent reports show that students struggle on all levels to achieve these understandings and use them in meaningful ways. Further, several…

  17. Algorithm-structured computer arrays and networks architectures and processes for images, percepts, models, information

    CERN Document Server

    Uhr, Leonard

    1984-01-01

    Computer Science and Applied Mathematics: Algorithm-Structured Computer Arrays and Networks: Architectures and Processes for Images, Percepts, Models, Information examines the parallel-array, pipeline, and other network multi-computers.This book describes and explores arrays and networks, those built, being designed, or proposed. The problems of developing higher-level languages for systems and designing algorithm, program, data flow, and computer structure are also discussed. This text likewise describes several sequences of successively more general attempts to combine the power of arrays wi

  18. Computational Modelling of the Structural Integrity following Mass-Loss in Polymeric Charred Cellular Solids

    OpenAIRE

    J. P. M. Whitty; J. Francis; J. Howe; B. Henderson

    2014-01-01

    A novel computational technique is presented for embedding mass-loss due to burning into the ANSYS finite element modelling code. The approaches employ a range of computational modelling methods in order to provide more complete theoretical treatment of thermoelasticity absent from the literature for over six decades. Techniques are employed to evaluate structural integrity (namely, elastic moduli, Poisson’s ratios, and compressive brittle strength) of honeycomb systems known to approximate t...

  19. An agent-based computational model for tuberculosis spreading on age-structured populations

    Science.gov (United States)

    Graciani Rodrigues, C. C.; Espíndola, Aquino L.; Penna, T. J. P.

    2015-06-01

    In this work we present an agent-based computational model to study the spreading of the tuberculosis (TB) disease on age-structured populations. The model proposed is a merge of two previous models: an agent-based computational model for the spreading of tuberculosis and a bit-string model for biological aging. The combination of TB with the population aging, reproduces the coexistence of health states, as seen in real populations. In addition, the universal exponential behavior of mortalities curves is still preserved. Finally, the population distribution as function of age shows the prevalence of TB mostly in elders, for high efficacy treatments.

  20. Analyzing C2 Structures and Self-Synchronization with Simple Computational Models

    Science.gov (United States)

    2011-06-01

    16th ICCRTS “Collective C2 in Multinational Civil-Military Operations” Analyzing C2 Structures and Self- Synchronization with Simple...Self- Synchronization with Simple Computational Models 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT...models. The Kuramoto Model, though with some serious limitations, provides a representation of information flow and self- synchronization in an

  1. Structural characterisation of medically relevant protein assemblies by integrating mass spectrometry with computational modelling.

    Science.gov (United States)

    Politis, Argyris; Schmidt, Carla

    2018-03-20

    Structural mass spectrometry with its various techniques is a powerful tool for the structural elucidation of medically relevant protein assemblies. It delivers information on the composition, stoichiometries, interactions and topologies of these assemblies. Most importantly it can deal with heterogeneous mixtures and assemblies which makes it universal among the conventional structural techniques. In this review we summarise recent advances and challenges in structural mass spectrometric techniques. We describe how the combination of the different mass spectrometry-based methods with computational strategies enable structural models at molecular levels of resolution. These models hold significant potential for helping us in characterizing the function of protein assemblies related to human health and disease. In this review we summarise the techniques of structural mass spectrometry often applied when studying protein-ligand complexes. We exemplify these techniques through recent examples from literature that helped in the understanding of medically relevant protein assemblies. We further provide a detailed introduction into various computational approaches that can be integrated with these mass spectrometric techniques. Last but not least we discuss case studies that integrated mass spectrometry and computational modelling approaches and yielded models of medically important protein assembly states such as fibrils and amyloids. Copyright © 2017 The Author(s). Published by Elsevier B.V. All rights reserved.

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

    Science.gov (United States)

    Thorp, Scott A.

    1992-01-01

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

  3. Computationally-optimized bone mechanical modeling from high-resolution structural images.

    Directory of Open Access Journals (Sweden)

    Jeremy F Magland

    Full Text Available Image-based mechanical modeling of the complex micro-structure of human bone has shown promise as a non-invasive method for characterizing bone strength and fracture risk in vivo. In particular, elastic moduli obtained from image-derived micro-finite element (μFE simulations have been shown to correlate well with results obtained by mechanical testing of cadaveric bone. However, most existing large-scale finite-element simulation programs require significant computing resources, which hamper their use in common laboratory and clinical environments. In this work, we theoretically derive and computationally evaluate the resources needed to perform such simulations (in terms of computer memory and computation time, which are dependent on the number of finite elements in the image-derived bone model. A detailed description of our approach is provided, which is specifically optimized for μFE modeling of the complex three-dimensional architecture of trabecular bone. Our implementation includes domain decomposition for parallel computing, a novel stopping criterion, and a system for speeding up convergence by pre-iterating on coarser grids. The performance of the system is demonstrated on a dual quad-core Xeon 3.16 GHz CPUs equipped with 40 GB of RAM. Models of distal tibia derived from 3D in-vivo MR images in a patient comprising 200,000 elements required less than 30 seconds to converge (and 40 MB RAM. To illustrate the system's potential for large-scale μFE simulations, axial stiffness was estimated from high-resolution micro-CT images of a voxel array of 90 million elements comprising the human proximal femur in seven hours CPU time. In conclusion, the system described should enable image-based finite-element bone simulations in practical computation times on high-end desktop computers with applications to laboratory studies and clinical imaging.

  4. Finite-element-model updating using computational intelligence techniques applications to structural dynamics

    CERN Document Server

    Marwala, Tshilidzi

    2010-01-01

    Finite element models (FEMs) are widely used to understand the dynamic behaviour of various systems. FEM updating allows FEMs to be tuned better to reflect measured data and may be conducted using two different statistical frameworks: the maximum likelihood approach and Bayesian approaches. Finite Element Model Updating Using Computational Intelligence Techniques applies both strategies to the field of structural mechanics, an area vital for aerospace, civil and mechanical engineering. Vibration data is used for the updating process. Following an introduction a number of computational intelligence techniques to facilitate the updating process are proposed; they include: • multi-layer perceptron neural networks for real-time FEM updating; • particle swarm and genetic-algorithm-based optimization methods to accommodate the demands of global versus local optimization models; • simulated annealing to put the methodologies into a sound statistical basis; and • response surface methods and expectation m...

  5. Computer modelling of structures with account of the construction stages and the time dependent material properties

    Directory of Open Access Journals (Sweden)

    Traykov Alexander

    2015-01-01

    Full Text Available Numerical studies are performed on computer models taking into account the stages of construction and time dependent material properties defined in two forms. A 2D model of three storey two spans frame is created. The first form deals with material defined in the usual design practice way - without taking into account the time dependent properties of the concrete. The second form creep and shrinkage of the concrete are taken into account. Displacements and internal forces in specific elements and sections are reported. The influence of the time dependent material properties on the displacement and the internal forces in the main structural elements is tracked down. The results corresponding to the two forms of material definition are compared together as well as with the results obtained by the usual design calculations. Conclusions on the influence of the concrete creep and shrinkage during the construction towards structural behaviour are made.

  6. Discrete computational structures

    CERN Document Server

    Korfhage, Robert R

    1974-01-01

    Discrete Computational Structures describes discrete mathematical concepts that are important to computing, covering necessary mathematical fundamentals, computer representation of sets, graph theory, storage minimization, and bandwidth. The book also explains conceptual framework (Gorn trees, searching, subroutines) and directed graphs (flowcharts, critical paths, information network). The text discusses algebra particularly as it applies to concentrates on semigroups, groups, lattices, propositional calculus, including a new tabular method of Boolean function minimization. The text emphasize

  7. Mathematical structures for computer graphics

    CERN Document Server

    Janke, Steven J

    2014-01-01

    A comprehensive exploration of the mathematics behind the modeling and rendering of computer graphics scenes Mathematical Structures for Computer Graphics presents an accessible and intuitive approach to the mathematical ideas and techniques necessary for two- and three-dimensional computer graphics. Focusing on the significant mathematical results, the book establishes key algorithms used to build complex graphics scenes. Written for readers with various levels of mathematical background, the book develops a solid foundation for graphics techniques and fills in relevant grap

  8. Solar structure without computers

    International Nuclear Information System (INIS)

    Clayton, D.D.

    1986-01-01

    We derive succinctly the equations of solar structure. We first present models of objects in hydrostatic equilibrium that fail as models of the sun in order to illustrate important physical requirements. Then by arguing physically that the pressure gradient can be matched to the simple function dP/dr = -kre/sup( -r//a) 2 , we derive a complete analytic representation of the solar interior in terms of a one-parameter family of models. Two different conditions are then used to select the appropriate value of the parameter specifying the best model within the family: (1) the solar luminosity is equated to the thermonuclear power generated near the center and/or (2) the solar luminosity is equated to the radiative diffusion of energy from a central region. The two methods of selecting the parameter agree to within a few percent. The central conditions of the sun are well calculated by these analytic formulas, all without aid of a computer. This is an original treatment, yielding much the best description of the solar center to be found by methods of differential and integral calculus, rendering it an excellent laboratory for applied calculus

  9. Computational modelling of the mechanics of trabecular bone and marrow using fluid structure interaction techniques.

    Science.gov (United States)

    Birmingham, E; Grogan, J A; Niebur, G L; McNamara, L M; McHugh, P E

    2013-04-01

    Bone marrow found within the porous structure of trabecular bone provides a specialized environment for numerous cell types, including mesenchymal stem cells (MSCs). Studies have sought to characterize the mechanical environment imposed on MSCs, however, a particular challenge is that marrow displays the characteristics of a fluid, while surrounded by bone that is subject to deformation, and previous experimental and computational studies have been unable to fully capture the resulting complex mechanical environment. The objective of this study was to develop a fluid structure interaction (FSI) model of trabecular bone and marrow to predict the mechanical environment of MSCs in vivo and to examine how this environment changes during osteoporosis. An idealized repeating unit was used to compare FSI techniques to a computational fluid dynamics only approach. These techniques were used to determine the effect of lower bone mass and different marrow viscosities, representative of osteoporosis, on the shear stress generated within bone marrow. Results report that shear stresses generated within bone marrow under physiological loading conditions are within the range known to stimulate a mechanobiological response in MSCs in vitro. Additionally, lower bone mass leads to an increase in the shear stress generated within the marrow, while a decrease in bone marrow viscosity reduces this generated shear stress.

  10. Passive Stretch Induces Structural and Functional Maturation of Engineered Heart Muscle as Predicted by Computational Modeling.

    Science.gov (United States)

    Abilez, Oscar J; Tzatzalos, Evangeline; Yang, Huaxiao; Zhao, Ming-Tao; Jung, Gwanghyun; Zöllner, Alexander M; Tiburcy, Malte; Riegler, Johannes; Matsa, Elena; Shukla, Praveen; Zhuge, Yan; Chour, Tony; Chen, Vincent C; Burridge, Paul W; Karakikes, Ioannis; Kuhl, Ellen; Bernstein, Daniel; Couture, Larry A; Gold, Joseph D; Zimmermann, Wolfram H; Wu, Joseph C

    2018-02-01

    The ability to differentiate human pluripotent stem cells (hPSCs) into cardiomyocytes (CMs) makes them an attractive source for repairing injured myocardium, disease modeling, and drug testing. Although current differentiation protocols yield hPSC-CMs to >90% efficiency, hPSC-CMs exhibit immature characteristics. With the goal of overcoming this limitation, we tested the effects of varying passive stretch on engineered heart muscle (EHM) structural and functional maturation, guided by computational modeling. Human embryonic stem cells (hESCs, H7 line) or human induced pluripotent stem cells (IMR-90 line) were differentiated to hPSC-derived cardiomyocytes (hPSC-CMs) in vitro using a small molecule based protocol. hPSC-CMs were characterized by troponin + flow cytometry as well as electrophysiological measurements. Afterwards, 1.2 × 10 6 hPSC-CMs were mixed with 0.4 × 10 6 human fibroblasts (IMR-90 line) (3:1 ratio) and type-I collagen. The blend was cast into custom-made 12-mm long polydimethylsiloxane reservoirs to vary nominal passive stretch of EHMs to 5, 7, or 9 mm. EHM characteristics were monitored for up to 50 days, with EHMs having a passive stretch of 7 mm giving the most consistent formation. Based on our initial macroscopic observations of EHM formation, we created a computational model that predicts the stress distribution throughout EHMs, which is a function of cellular composition, cellular ratio, and geometry. Based on this predictive modeling, we show cell alignment by immunohistochemistry and coordinated calcium waves by calcium imaging. Furthermore, coordinated calcium waves and mechanical contractions were apparent throughout entire EHMs. The stiffness and active forces of hPSC-derived EHMs are comparable with rat neonatal cardiomyocyte-derived EHMs. Three-dimensional EHMs display increased expression of mature cardiomyocyte genes including sarcomeric protein troponin-T, calcium and potassium ion channels, β-adrenergic receptors, and t

  11. Computational Modeling | Bioenergy | NREL

    Science.gov (United States)

    cell walls and are the source of biofuels and biomaterials. Our modeling investigates their properties . Quantum Mechanical Models NREL studies chemical and electronic properties and processes to reduce barriers Computational Modeling Computational Modeling NREL uses computational modeling to increase the

  12. Computer model of polycrystal structure formation of plasma sprayed Be coatings

    International Nuclear Information System (INIS)

    Tyupkina, O.G.; Meshchankin, N.V.; Sarymsakov, D.A.

    1996-01-01

    One of problems of controlled thermonuclear syntheses reactor creation is obtaining of a material, having significant radiation firmness. Perspective materials from this point of view might be ones obtained by Be plasma spraying on substrate. The analytical method of Be coating durability properties is impossible because of varied inter effective processes, taking place in crystallizing bodies, and experimental one requires significant financial spends. In the present article an attempt is made to estimate the influence of different regimes of cooling on forming polycrystal structure, to analyse dynamics of liquid coating solidifying using method of computer simulation. The research of number and sizes of grain distribution in the layers change was carried out in different regimes of cooling. For this purpose coefficient of heat exchanged was varied in the equation describing process of heat exchange between Be and substrate. Results obtained with proposed model well correspond with pattern observed in practice. Therefore a computer model of crystallization was developed, which allows to obtain characteristics of element acts of crystallization out coming from macroscopic parameters of sample, and to observe the process of melted Be solidifying

  13. Structure of receptive fields in a computational model of area 3b of primary sensory cortex.

    Science.gov (United States)

    Detorakis, Georgios Is; Rougier, Nicolas P

    2014-01-01

    In a previous work, we introduced a computational model of area 3b which is built upon the neural field theory and receives input from a simplified model of the index distal finger pad populated by a random set of touch receptors (Merkell cells). This model has been shown to be able to self-organize following the random stimulation of the finger pad model and to cope, to some extent, with cortical or skin lesions. The main hypothesis of the model is that learning of skin representations occurs at the thalamo-cortical level while cortico-cortical connections serve a stereotyped competition mechanism that shapes the receptive fields. To further assess this hypothesis and the validity of the model, we reproduced in this article the exact experimental protocol of DiCarlo et al. that has been used to examine the structure of receptive fields in area 3b of the primary somatosensory cortex. Using the same analysis toolset, the model yields consistent results, having most of the receptive fields to contain a single region of excitation and one to several regions of inhibition. We further proceeded our study using a dynamic competition that deeply influences the formation of the receptive fields. We hypothesized this dynamic competition to correspond to some form of somatosensory attention that may help to precisely shape the receptive fields. To test this hypothesis, we designed a protocol where an arbitrary region of interest is delineated on the index distal finger pad and we either (1) instructed explicitly the model to attend to this region (simulating an attentional signal) (2) preferentially trained the model on this region or (3) combined the two aforementioned protocols simultaneously. Results tend to confirm that dynamic competition leads to shrunken receptive fields and its joint interaction with intensive training promotes a massive receptive fields migration and shrinkage.

  14. Structure of Receptive Fields in a Computational Model of Area 3b of Primary Sensory Cortex

    Directory of Open Access Journals (Sweden)

    Georgios eDetorakis

    2014-07-01

    Full Text Available In a previous work, we introduced a computational model of area 3b which is built upon the neural field theory and receives input from a simplified model of the index distal finger pad populated by a random set of touch receptors(Merkell cells. This model has been shown to be able to self-organize following the random stimulation of the finger pad model and to cope, to some extent, with cortical or skin lesions. The main hypothesis of the model is that learning of skin representations occurs at the thalamo-cortical level while cortico-cortical connections serve a stereotyped competition mechanism that shapes the receptive fields. To further assess this hypothesis and the validity of the model, we reproduced in this article the exact experimental protocol of DiCarlo et al. that has been used to examine the structure of receptive fields in area 3b of the primary somatosensory cortex. Using the same analysis toolset, the model yields consistent results, having most of the receptive fields to contain a single region of excitation and one to severalregions of inhibition. We further proceeded our study using a dynamic competition that deeply influences the formation of the receptive fields. We hypothesized this dynamic competition to correspond to some form of somatosensory attention that may help to precisely shape the receptive fields. To test this hypothesis, we designed a protocol where an arbitrary region of interest is delineated on the index distal finger pad and we either (1 instructed explicitly the model to attend to this region (simulating an attentional signal (2 preferentially trained the model on this region or (3combined the two aforementioned protocols simultaneously. Results tend to confirm that dynamic competition leads to shrunken receptive fields and its joint interaction with intensive training promotes a massive receptive fields migration and shrinkage.

  15. Computational models for structure-hydrophobicity relationships of 4-carboxyl-2,6-dinitrophenyl azo hydroxynaphthalenes.

    Science.gov (United States)

    Idowu, Olakunle S; Adegoke, Olajire A; Idowu, Abiola; Olaniyi, Ajibola A

    2007-01-01

    Some phenyl azo hydroxynaphthalene dyes (e.g., sunset yellow) are certified as approved colorants for food, cosmetics, and drug formulations. The hydrophobicity of 4 newly synthesized azo dyes of the phenyl azo hydroxynaphthalene class was investigated, as a training set, with the goal of developing models for quantitative structure-property relationships (QSPR). Retention behavior of the molecules reversed-phase thin-layer chromatography (RPTLC) was investigated using liquid paraffin-coated silica gel as the stationary phase. Mobile phases consisted of aqueous mixtures of methanol, acetone, and dimethylformamide (DMF). Basic hydrophobicity parameter (Rmw), specific hydrophobic surface area (S), and isocratic chromatographic hydrophobicity index (phio) were computed from the chromatographic data. The hydrophobicity index (Rm) decreased linearly with increasing concentration of organic modifiers. Extrapolated Rmw values obtained by using DMF and acetone differ significantly from the value obtained by using methanol as organic modifier [P dyes and may also play useful roles in computer-assisted molecular discovery of nontoxic azo dyes.

  16. Computing the influences of different Intraocular Pressures on the human eye components using computational fluid-structure interaction model.

    Science.gov (United States)

    Karimi, Alireza; Razaghi, Reza; Navidbakhsh, Mahdi; Sera, Toshihiro; Kudo, Susumu

    2017-01-01

    Intraocular Pressure (IOP) is defined as the pressure of aqueous in the eye. It has been reported that the normal range of IOP should be within the 10-20 mmHg with an average of 15.50 mmHg among the ophthalmologists. Keratoconus is an anti-inflammatory eye disorder that debilitated cornea unable to reserve the normal structure contrary to the IOP in the eye. Consequently, the cornea would bulge outward and invoke a conical shape following by distorted vision. In addition, it is known that any alterations in the structure and composition of the lens and cornea would exceed a change of the eye ball as well as the mechanical and optical properties of the eye. Understanding the precise alteration of the eye components' stresses and deformations due to different IOPs could help elucidate etiology and pathogenesis to develop treatments not only for keratoconus but also for other diseases of the eye. In this study, at three different IOPs, including 10, 20, and 30 mmHg the stresses and deformations of the human eye components were quantified using a Three-Dimensional (3D) computational Fluid-Structure Interaction (FSI) model of the human eye. The results revealed the highest amount of von Mises stress in the bulged region of the cornea with 245 kPa at the IOP of 30 mmHg. The lens was also showed the von Mises stress of 19.38 kPa at the IOPs of 30 mmHg. In addition, by increasing the IOP from 10 to 30 mmHg, the radius of curvature in the cornea and lens was increased accordingly. In contrast, the sclera indicated its highest stress at the IOP of 10 mmHg due to over pressure phenomenon. The variation of IOP illustrated a little influence in the amount of stress as well as the resultant displacement of the optic nerve. These results can be used for understanding the amount of stresses and deformations in the human eye components due to different IOPs as well as for clarifying significant role of IOP on the radius of curvature of the cornea and the lens.

  17. Absorbed dose evaluation based on a computational voxel model incorporating distinct cerebral structures

    Energy Technology Data Exchange (ETDEWEB)

    Brandao, Samia de Freitas; Trindade, Bruno; Campos, Tarcisio P.R. [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil)]. E-mail: samiabrandao@gmail.com; bmtrindade@yahoo.com; campos@nuclear.ufmg.br

    2007-07-01

    Brain tumors are quite difficult to treat due to the collateral radiation damages produced on the patients. Despite of the improvements in the therapeutics protocols for this kind of tumor, involving surgery and radiotherapy, the failure rate is still extremely high. This fact occurs because tumors can not often be totally removed by surgery since it may produce some type of deficit in the cerebral functions. Radiotherapy is applied after the surgery, and both are palliative treatments. During radiotherapy the brain does not absorb the radiation dose in homogeneous way, because the various density and chemical composition of tissues involved. With the intention of evaluating better the harmful effects caused by radiotherapy it was developed an elaborated cerebral voxel model to be used in computational simulation of the irradiation protocols of brain tumors. This paper presents some structures function of the central nervous system and a detailed cerebral voxel model, created in the SISCODES program, considering meninges, cortex, gray matter, white matter, corpus callosum, limbic system, ventricles, hypophysis, cerebellum, brain stem and spinal cord. The irradiation protocol simulation was running in the MCNP5 code. The model was irradiated with photons beam whose spectrum simulates a linear accelerator of 6 MV. The dosimetric results were exported to SISCODES, which generated the isodose curves for the protocol. The percentage isodose curves in the brain are present in this paper. (author)

  18. Uncertainty modelling and structured singular value computation applied to an electro-mechanical system

    NARCIS (Netherlands)

    Steinbuch, M.; Terlouw, J.C.; Bosgra, O.H.; Smit, S.G.

    1992-01-01

    The investigation of closed-loop systems subject to model perturbations is an important issue to assure stability robustness of a control design. A large variety of model perturbations can be described by norm-bounded uncertainty models. A general approach for modelling structured complex and

  19. Computational Modeling of Bloch Surface Waves in One-Dimensional Periodic and Aperiodic Multilayer Structures

    Science.gov (United States)

    Koju, Vijay

    Photonic crystals and their use in exciting Bloch surface waves have received immense attention over the past few decades. This interest is mainly due to their applications in bio-sensing, wave-guiding, and other optical phenomena such as surface field enhanced Raman spectroscopy. Improvement in numerical modeling techniques, state of the art computing resources, and advances in fabrication techniques have also assisted in growing interest in this field. The ability to model photonic crystals computationally has benefited both the theoretical as well as experimental communities. It helps the theoretical physicists in solving complex problems which cannot be solved analytically and helps to acquire useful insights that cannot be obtained otherwise. Experimentalists, on the other hand, can test different variants of their devices by changing device parameters to optimize performance before fabrication. In this dissertation, we develop two commonly used numerical techniques, namely transfer matrix method, and rigorous coupled wave analysis, in C++ and MATLAB, and use two additional software packages, one open-source and another commercial, to model one-dimensional photonic crystals. Different variants of one-dimensional multilayered structures such as perfectly periodic dielectric multilayers, quasicrystals, aperiodic multilayer are modeled, along with one-dimensional photonic crystals with gratings on the top layer. Applications of Bloch surface waves, along with new and novel aperiodic dielectric multilayer structures that support Bloch surface waves are explored in this dissertation. We demonstrate a slow light configuration that makes use of Bloch Surface Waves as an intermediate excitation in a double-prism tunneling configuration. This method is simple compared to the more usual techniques for slowing light using the phenomenon of electromagnetically induced transparency in atomic gases or doped ionic crystals operated at temperatures below 4K. Using a semi

  20. Computationally Modeling Interpersonal Trust

    Directory of Open Access Journals (Sweden)

    Jin Joo eLee

    2013-12-01

    Full Text Available We present a computational model capable of predicting—above human accuracy—the degree of trust a person has toward their novel partner by observing the trust-related nonverbal cues expressed in their social interaction. We summarize our prior work, in which we identify nonverbal cues that signal untrustworthy behavior and also demonstrate the human mind’s readiness to interpret those cues to assess the trustworthiness of a social robot. We demonstrate that domain knowledge gained from our prior work using human-subjects experiments, when incorporated into the feature engineering process, permits a computational model to outperform both human predictions and a baseline model built in naivete' of this domain knowledge. We then present the construction of hidden Markov models to incorporate temporal relationships among the trust-related nonverbal cues. By interpreting the resulting learned structure, we observe that models built to emulate different levels of trust exhibit different sequences of nonverbal cues. From this observation, we derived sequence-based temporal features that further improve the accuracy of our computational model. Our multi-step research process presented in this paper combines the strength of experimental manipulation and machine learning to not only design a computational trust model but also to further our understanding of the dynamics of interpersonal trust.

  1. Integrative computational models of cardiac arrhythmias -- simulating the structurally realistic heart

    Science.gov (United States)

    Trayanova, Natalia A; Tice, Brock M

    2009-01-01

    Simulation of cardiac electrical function, and specifically, simulation aimed at understanding the mechanisms of cardiac rhythm disorders, represents an example of a successful integrative multiscale modeling approach, uncovering emergent behavior at the successive scales in the hierarchy of structural complexity. The goal of this article is to present a review of the integrative multiscale models of realistic ventricular structure used in the quest to understand and treat ventricular arrhythmias. It concludes with the new advances in image-based modeling of the heart and the promise it holds for the development of individualized models of ventricular function in health and disease. PMID:20628585

  2. Computation of External Quality Factors for RF Structures by Means of Model Order Reduction and a Perturbation Approach

    CERN Document Server

    Flisgen, Thomas; van Rienen, Ursula

    2016-01-01

    External quality factors are significant quantities to describe losses via waveguide ports in radio frequency resonators. The current contribution presents a novel approach to determine external quality factors by means of a two-step procedure: First, a state-space model for the lossless radio frequency structure is generated and its model order is reduced. Subsequently, a perturbation method is applied on the reduced model so that external losses are accounted for. The advantage of this approach results from the fact that the challenges in dealing with lossy systems are shifted to the reduced order model. This significantly saves computational costs. The present paper provides a short overview on existing methods to compute external quality factors. Then, the novel approach is introduced and validated in terms of accuracy and computational time by means of commercial software.

  3. Collision of the glass shards with the eye: A computational fluid-structure interaction model.

    Science.gov (United States)

    Karimi, Alireza; Razaghi, Reza; Biglari, Hasan; Sera, Toshihiro; Kudo, Susumu

    2017-12-27

    The main stream of blunt trauma injuries has been reported to be related to the automobile crashes, sporting activities, and military operations. Glass shards, which can be induced due to car accident, earthquake, gunshot, etc., might collide with the eye and trigger substantial scarring and, consequently, permanently affect the vision. The complications as a result of the collision with the eye and its following injuries on each component of the eye are difficult to be diagnosed. The objective of this study was to employ a Three-Dimensional (3D) computational Fluid-Structure Interaction (FSI) model of the human eye to assess the results of the glass shards collision with the eye. To do this, a rigid steel-based object hit a Smoothed-Particle Hydrodynamics (SPH) glass wall at the velocities of 100, 150, and 200 m/s and, subsequently, the resultant glass shards moved toward the eye. The amount of injury, then, quantified in terms of the stresses and strains. The results revealed the highest amount of stress in the cornea while the lowest one was observed in the vitreous body. It was also found that increasing the speed of the glass shards amplifies the amount of the stress in the components which are located in the central anterior zone of the eye, such as the cornea, aqueous body, and iris. However, regarding those components located in the peripheral/posterior side of the eye, especially the optic nerve, by increasing the amount of velocity a reduction in the stresses was observed and the optic nerve is hardly damaged. These findings have associations not only for understanding the amount of stresses/strains in the eye components at three different velocities, but also for providing preliminary information for the ophthalmologists to have a better diagnosis after glass shards (small objects impact) injuries to the eye. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Plasticity: modeling & computation

    National Research Council Canada - National Science Library

    Borja, Ronaldo Israel

    2013-01-01

    .... "Plasticity Modeling & Computation" is a textbook written specifically for students who want to learn the theoretical, mathematical, and computational aspects of inelastic deformation in solids...

  5. Infinite possibilities: Computational structures technology

    Science.gov (United States)

    Beam, Sherilee F.

    1994-12-01

    Computational Fluid Dynamics (or CFD) methods are very familiar to the research community. Even the general public has had some exposure to CFD images, primarily through the news media. However, very little attention has been paid to CST--Computational Structures Technology. Yet, no important design can be completed without it. During the first half of this century, researchers only dreamed of designing and building structures on a computer. Today their dreams have become practical realities as computational methods are used in all phases of design, fabrication and testing of engineering systems. Increasingly complex structures can now be built in even shorter periods of time. Over the past four decades, computer technology has been developing, and early finite element methods have grown from small in-house programs to numerous commercial software programs. When coupled with advanced computing systems, they help engineers make dramatic leaps in designing and testing concepts. The goals of CST include: predicting how a structure will behave under actual operating conditions; designing and complementing other experiments conducted on a structure; investigating microstructural damage or chaotic, unpredictable behavior; helping material developers in improving material systems; and being a useful tool in design systems optimization and sensitivity techniques. Applying CST to a structure problem requires five steps: (1) observe the specific problem; (2) develop a computational model for numerical simulation; (3) develop and assemble software and hardware for running the codes; (4) post-process and interpret the results; and (5) use the model to analyze and design the actual structure. Researchers in both industry and academia continue to make significant contributions to advance this technology with improvements in software, collaborative computing environments and supercomputing systems. As these environments and systems evolve, computational structures technology will

  6. Direct methods for limit and shakedown analysis of structures advanced computational algorithms and material modelling

    CERN Document Server

    Pisano, Aurora; Weichert, Dieter

    2015-01-01

    Articles in this book examine various materials and how to determine directly the limit state of a structure, in the sense of limit analysis and shakedown analysis. Apart from classical applications in mechanical and civil engineering contexts, the book reports on the emerging field of material design beyond the elastic limit, which has further industrial design and technological applications. Readers will discover that “Direct Methods” and the techniques presented here can in fact be used to numerically estimate the strength of structured materials such as composites or nano-materials, which represent fruitful fields of future applications.   Leading researchers outline the latest computational tools and optimization techniques and explore the possibility of obtaining information on the limit state of a structure whose post-elastic loading path and constitutive behavior are not well defined or well known. Readers will discover how Direct Methods allow rapid and direct access to requested information in...

  7. Coherent structures in granular crystals from experiment and modelling to computation and mathematical analysis

    CERN Document Server

    Chong, Christopher

    2018-01-01

    This book summarizes a number of fundamental developments at the interface of granular crystals and the mathematical and computational analysis of some of their key localized nonlinear wave solutions. The subject presents a blend of the appeal of granular crystals as a prototypical engineering tested for a variety of diverse applications, the novelty in the nonlinear physics of its coherent structures, and the tractability of a series of mathematical and computational techniques to analyse them. While the focus is on principal one-dimensional solutions such as shock waves, traveling waves, and discrete breathers, numerous extensions of the discussed patterns, e.g., in two dimensions, chains with defects, heterogeneous settings, and other recent developments are discussed. The book appeals to researchers in the field, as well as for graduate and advanced undergraduate students. It will be of interest to mathematicians, physicists and engineers alike.

  8. Computational modeling of the structure-function relationship in human placental terminal villi.

    OpenAIRE

    Plitman, Mayo R; Olsthoorn, Jason; Charnock-Jones, David Stephen; Burton, Graham James; Oyen, Michelle Lynn

    2016-01-01

    Placental oxygen transport takes place at the final branches of the villous tree and is dictated by the relative arrangement of the maternal and fetal circulations. Modeling techniques have failed to accurately assess the structure-function relationship in the terminal villi due to the geometrical complexity. Three-dimensional blood flow and oxygen transport was modeled in four terminal villi reconstructed from confocal image stacks. The blood flow was analyzed along the center lines of capil...

  9. Computational neurogenetic modeling

    CERN Document Server

    Benuskova, Lubica

    2010-01-01

    Computational Neurogenetic Modeling is a student text, introducing the scope and problems of a new scientific discipline - Computational Neurogenetic Modeling (CNGM). CNGM is concerned with the study and development of dynamic neuronal models for modeling brain functions with respect to genes and dynamic interactions between genes. These include neural network models and their integration with gene network models. This new area brings together knowledge from various scientific disciplines, such as computer and information science, neuroscience and cognitive science, genetics and molecular biol

  10. Computational Modeling with Fluid-Structure Interaction of the Severe M1 Stenosis Before and After Stenting

    OpenAIRE

    Park, Soonchan; Lee, Sang-Wook; Lim, Ok Kyun; Min, Inki; Nguyen, Minhtuan; Ko, Young Bae; Yoon, Kyunghwan; Suh, Dae Chul

    2013-01-01

    Purpose Image-based computational models with fluid-structure interaction (FSI) can be used to perform plaque mechanical analysis in intracranial artery stenosis. We described a process in FSI study applied to symptomatic severe intracranial (M1) stenosis before and after stenting. Materials and Methods Reconstructed 3D angiography in STL format was transferred to Magics for smoothing of vessel surface and trimming of branch vessels and to HyperMesh for generating tetra volume mesh from trian...

  11. Computer simulation of model cohesive powders: Plastic consolidation, structural changes and elasticity under isotropic loads

    OpenAIRE

    Gilabert, Francisco; Roux, Jean-Noël; Castellanos, Antonio

    2008-01-01

    International audience; The quasistatic behavior of a simple 2D model of a cohesive powder under isotropic loads is investigated by Discrete Element simulations. The loose packing states, as studied in a previous paper, undergo important structural changes under growing confining pressure P, while solid fraction \\Phi irreversibly increases by large amounts. The system state goes through three stages, with different forms of the plastic consolidation curve \\Phi(P*), under growing reduced press...

  12. Computational structural mechanics for engine structures

    Science.gov (United States)

    Chamis, C. C.

    1989-01-01

    The computational structural mechanics (CSM) program at Lewis encompasses: (1) fundamental aspects for formulating and solving structural mechanics problems, and (2) development of integrated software systems to computationally simulate the performance/durability/life of engine structures. It is structured to mainly supplement, complement, and whenever possible replace, costly experimental efforts which are unavoidable during engineering research and development programs. Specific objectives include: investigate unique advantages of parallel and multiprocesses for: reformulating/solving structural mechanics and formulating/solving multidisciplinary mechanics and develop integrated structural system computational simulators for: predicting structural performances, evaluating newly developed methods, and for identifying and prioritizing improved/missing methods needed. Herein the CSM program is summarized with emphasis on the Engine Structures Computational Simulator (ESCS). Typical results obtained using ESCS are described to illustrate its versatility.

  13. Reduced-order computational model in nonlinear structural dynamics for structures having numerous local elastic modes in the low-frequency range. Application to fuel assemblies

    International Nuclear Information System (INIS)

    Batou, A.; Soize, C.; Brie, N.

    2013-01-01

    Highlights: • A ROM of a nonlinear dynamical structure is built with a global displacements basis. • The reduced order model of fuel assemblies is accurate and of very small size. • The shocks between grids of a row of seven fuel assemblies are computed. -- Abstract: We are interested in the construction of a reduced-order computational model for nonlinear complex dynamical structures which are characterized by the presence of numerous local elastic modes in the low-frequency band. This high modal density makes the use of the classical modal analysis method not suitable. Therefore the reduced-order computational model is constructed using a basis of a space of global displacements, which is constructed a priori and which allows the nonlinear dynamical response of the structure observed on the stiff part to be predicted with a good accuracy. The methodology is applied to a complex industrial structure which is made up of a row of seven fuel assemblies with possibility of collisions between grids and which is submitted to a seismic loading

  14. Reduced-order computational model in nonlinear structural dynamics for structures having numerous local elastic modes in the low-frequency range. Application to fuel assemblies

    Energy Technology Data Exchange (ETDEWEB)

    Batou, A., E-mail: anas.batou@univ-paris-est.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallee (France); Soize, C., E-mail: christian.soize@univ-paris-est.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallee (France); Brie, N., E-mail: nicolas.brie@edf.fr [EDF R and D, Département AMA, 1 avenue du général De Gaulle, 92140 Clamart (France)

    2013-09-15

    Highlights: • A ROM of a nonlinear dynamical structure is built with a global displacements basis. • The reduced order model of fuel assemblies is accurate and of very small size. • The shocks between grids of a row of seven fuel assemblies are computed. -- Abstract: We are interested in the construction of a reduced-order computational model for nonlinear complex dynamical structures which are characterized by the presence of numerous local elastic modes in the low-frequency band. This high modal density makes the use of the classical modal analysis method not suitable. Therefore the reduced-order computational model is constructed using a basis of a space of global displacements, which is constructed a priori and which allows the nonlinear dynamical response of the structure observed on the stiff part to be predicted with a good accuracy. The methodology is applied to a complex industrial structure which is made up of a row of seven fuel assemblies with possibility of collisions between grids and which is submitted to a seismic loading.

  15. Application of symbolic computations to the constitutive modeling of structural materials

    Science.gov (United States)

    Arnold, Steven M.; Tan, H. Q.; Dong, X.

    1990-01-01

    In applications involving elevated temperatures, the derivation of mathematical expressions (constitutive equations) describing the material behavior can be quite time consuming, involved and error-prone. Therefore intelligent application of symbolic systems to faciliate this tedious process can be of significant benefit. Presented here is a problem oriented, self contained symbolic expert system, named SDICE, which is capable of efficiently deriving potential based constitutive models in analytical form. This package, running under DOE MACSYMA, has the following features: (1) potential differentiation (chain rule), (2) tensor computations (utilizing index notation) including both algebraic and calculus; (3) efficient solution of sparse systems of equations; (4) automatic expression substitution and simplification; (5) back substitution of invariant and tensorial relations; (6) the ability to form the Jacobian and Hessian matrix; and (7) a relational data base. Limited aspects of invariant theory were also incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet pre-defined order and simplify expressions so as to limit expression growth. Results are displayed, when applicable, utilizing index notation. SDICE was designed to aid and complement the human constitutive model developer. A number of examples are utilized to illustrate the various features contained within SDICE. It is expected that this symbolic package can and will provide a significant incentive to the development of new constitutive theories.

  16. Development of Computer Models for the Assessment of Foreign Body Impact Events on Composite Structures

    Science.gov (United States)

    Bucinell, Ronald B.

    1997-01-01

    The objective of this project was to model the 5-3/4 inch pressure vessels used on the NASA RTOP program in an attempt to learn more about how impact damage forms and what are the residual effects of the resulting damage. A global-local finite element model was developed for the bottle and the states of stress in the bottles were determined down to the constituent level. The experimental data that was generated on the NASA RTOP program was not in a form that enabled the model developed under this grant to be correlated with the experimental data. As a result of this exercise it is recommended that an experimental program be designed using statistical design of experiment techniques to generate data that can be used to isolate the phenomenon that control the formation of impact damage. This data should include residual property determinations so that models for post impact structural integrity can be developed. It is also recommended that the global-local methodology be integrated directly into the finite element code. This will require considerable code development.

  17. Symmetry structure in discrete models of biochemical systems: natural subsystems and the weak control hierarchy in a new model of computation driven by interactions.

    Science.gov (United States)

    Nehaniv, Chrystopher L; Rhodes, John; Egri-Nagy, Attila; Dini, Paolo; Morris, Eric Rothstein; Horváth, Gábor; Karimi, Fariba; Schreckling, Daniel; Schilstra, Maria J

    2015-07-28

    Interaction computing is inspired by the observation that cell metabolic/regulatory systems construct order dynamically, through constrained interactions between their components and based on a wide range of possible inputs and environmental conditions. The goals of this work are to (i) identify and understand mathematically the natural subsystems and hierarchical relations in natural systems enabling this and (ii) use the resulting insights to define a new model of computation based on interactions that is useful for both biology and computation. The dynamical characteristics of the cellular pathways studied in systems biology relate, mathematically, to the computational characteristics of automata derived from them, and their internal symmetry structures to computational power. Finite discrete automata models of biological systems such as the lac operon, the Krebs cycle and p53-mdm2 genetic regulation constructed from systems biology models have canonically associated algebraic structures (their transformation semigroups). These contain permutation groups (local substructures exhibiting symmetry) that correspond to 'pools of reversibility'. These natural subsystems are related to one another in a hierarchical manner by the notion of 'weak control'. We present natural subsystems arising from several biological examples and their weak control hierarchies in detail. Finite simple non-Abelian groups are found in biological examples and can be harnessed to realize finitary universal computation. This allows ensembles of cells to achieve any desired finitary computational transformation, depending on external inputs, via suitably constrained interactions. Based on this, interaction machines that grow and change their structure recursively are introduced and applied, providing a natural model of computation driven by interactions.

  18. Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

    Directory of Open Access Journals (Sweden)

    João Manuel Marques Cordeiro

    1998-11-01

    Full Text Available Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r and g(O/H(r do not depend on them.

  19. The CMS Computing Model

    International Nuclear Information System (INIS)

    Bonacorsi, D.

    2007-01-01

    The CMS experiment at LHC has developed a baseline Computing Model addressing the needs of a computing system capable to operate in the first years of LHC running. It is focused on a data model with heavy streaming at the raw data level based on trigger, and on the achievement of the maximum flexibility in the use of distributed computing resources. The CMS distributed Computing Model includes a Tier-0 centre at CERN, a CMS Analysis Facility at CERN, several Tier-1 centres located at large regional computing centres, and many Tier-2 centres worldwide. The workflows have been identified, along with a baseline architecture for the data management infrastructure. This model is also being tested in Grid Service Challenges of increasing complexity, coordinated with the Worldwide LHC Computing Grid community

  20. The structural robustness of multiprocessor computing system

    Directory of Open Access Journals (Sweden)

    N. Andronaty

    1996-03-01

    Full Text Available The model of the multiprocessor computing system on the base of transputers which permits to resolve the question of valuation of a structural robustness (viability, survivability is described.

  1. Computer modeling and simulation analysis of bearing capacity after reinforcement of underground frame structure

    Science.gov (United States)

    Dai, Yan

    2018-04-01

    With the increasing development of urban scale, the application of the underground frame structure is becoming more and more extensive. But because of the unreasonable setup, it hinders public transportation. Therefore, it is an effective solution to reinforce the underground frame structure and make it bear the traffic load. The simulation calculation of the reinforced underground frame structure is carried out in this paper. The conclusion is obtained that the structure satisfies the load of vehicle and the load of the crowd.

  2. Computational modeling with fluid-structure interaction of the severe m1 stenosis before and after stenting.

    Science.gov (United States)

    Park, Soonchan; Lee, Sang-Wook; Lim, Ok Kyun; Min, Inki; Nguyen, Minhtuan; Ko, Young Bae; Yoon, Kyunghwan; Suh, Dae Chul

    2013-02-01

    Image-based computational models with fluid-structure interaction (FSI) can be used to perform plaque mechanical analysis in intracranial artery stenosis. We described a process in FSI study applied to symptomatic severe intracranial (M1) stenosis before and after stenting. Reconstructed 3D angiography in STL format was transferred to Magics for smoothing of vessel surface and trimming of branch vessels and to HyperMesh for generating tetra volume mesh from triangular surface-meshed 3D angiogram. Computational analysis of blood flow in the blood vessels was performed using the commercial finite element software ADINA Ver 8.5. The distribution of wall shear stress (WSS), peak velocity and pressure was analyzed before and after intracranial stenting. The wall shear stress distributions from Computational fluid dynamics (CFD) simulation with rigid wall assumption as well as FSI simulation before and after stenting could be compared. The difference of WSS between rigid wall and compliant wall model both in pre- and post-stent case is only minor except at the stenosis region. These WSS values were greatly reduced after stenting to 15~20 Pa at systole and 3~5 Pa at end-diastole in CFD simulation, which are similar in FSI simulations. Our study revealed that FSI simulation before and after intracranial stenting was feasible despite of limited vessel wall dimension and could reveal change of WSS as well as flow velocity and wall pressure.

  3. Computational models of neuromodulation.

    Science.gov (United States)

    Fellous, J M; Linster, C

    1998-05-15

    Computational modeling of neural substrates provides an excellent theoretical framework for the understanding of the computational roles of neuromodulation. In this review, we illustrate, with a large number of modeling studies, the specific computations performed by neuromodulation in the context of various neural models of invertebrate and vertebrate preparations. We base our characterization of neuromodulations on their computational and functional roles rather than on anatomical or chemical criteria. We review the main framework in which neuromodulation has been studied theoretically (central pattern generation and oscillations, sensory processing, memory and information integration). Finally, we present a detailed mathematical overview of how neuromodulation has been implemented at the single cell and network levels in modeling studies. Overall, neuromodulation is found to increase and control computational complexity.

  4. Slepian modeling as a computational method in random vibration analysis of hysteretic structures

    DEFF Research Database (Denmark)

    Ditlevsen, Ove Dalager; Tarp-Johansen, Niels Jacob

    1999-01-01

    white noise. The computation time for obtaining estimates of relevant statistics on a given accuracy level is decreased by factors of one ormore orders of size as compared to the computation time needed for direct elasto-plastic displacementresponse simulations by vectorial Markov sequence techniques....... Moreover the Slepian method gives valuablephysical insight about the details of the plastic displacement development by time.The paper gives a general self-contained mathematical description of the Slepian method based plasticdisplacement analysis of Gaussian white noise excited EPOs. Experiences...

  5. Overhead Crane Computer Model

    Science.gov (United States)

    Enin, S. S.; Omelchenko, E. Y.; Fomin, N. V.; Beliy, A. V.

    2018-03-01

    The paper has a description of a computer model of an overhead crane system. The designed overhead crane system consists of hoisting, trolley and crane mechanisms as well as a payload two-axis system. With the help of the differential equation of specified mechanisms movement derived through Lagrange equation of the II kind, it is possible to build an overhead crane computer model. The computer model was obtained using Matlab software. Transients of coordinate, linear speed and motor torque of trolley and crane mechanism systems were simulated. In addition, transients of payload swaying were obtained with respect to the vertical axis. A trajectory of the trolley mechanism with simultaneous operation with the crane mechanism is represented in the paper as well as a two-axis trajectory of payload. The designed computer model of an overhead crane is a great means for studying positioning control and anti-sway control systems.

  6. An Explicit Structural Model of Root Hair and Soil Interactions Parameterised by Synchrotron X-ray Computed Tomography.

    Science.gov (United States)

    Keyes, Samuel David; Zygalakis, Konstantinos C; Roose, Tiina

    2017-12-01

    The rhizosphere is a zone of fundamental importance for understanding the dynamics of nutrient acquisition by plant roots. The canonical difficulty of experimentally investigating the rhizosphere led long ago to the adoption of mathematical models, the most sophisticated of which now incorporate explicit representations of root hairs and rhizosphere soil. Mathematical upscaling regimes, such as homogenisation, offer the possibility of incorporating into larger-scale models the important mechanistic processes occurring at the rhizosphere scale. However, we lack concrete descriptions of all the features required to fully parameterise models at the rhizosphere scale. By combining synchrotron X-ray computed tomography (SRXCT) and a novel root growth assay, we derive a three-dimensional description of rhizosphere soil structure suitable for use in multi-scale modelling frameworks. We describe an approach to mitigate sub-optimal root hair detection via structural root hair growth modelling. The growth model is explicitly parameterised with SRXCT data and simulates three-dimensional root hair ideotypes in silico, which are suitable for both ideotypic analysis and parameterisation of 3D geometry in mathematical models. The study considers different hypothetical conditions governing root hair interactions with soil matrices, with their respective effects on hair morphology being compared between idealised and image-derived soil/root geometries. The studies in idealised geometries suggest that packing arrangement of soil affects hair tortuosity more than the particle diameter. Results in field-derived soil suggest that hair access to poorly mobile nutrients is particularly sensitive to the physical interaction between the growing hairs and the phase of the soil in which soil water is present (i.e. the hydrated textural phase). The general trends in fluid-coincident hair length with distance from the root, and their dependence on hair/soil interaction mechanisms, are

  7. Integrating Solid-State NMR and Computational Modeling to Investigate the Structure and Dynamics of Membrane-Associated Ghrelin

    Science.gov (United States)

    Els-Heindl, Sylvia; Chollet, Constance; Scheidt, Holger A.; Beck-Sickinger, Annette G.; Meiler, Jens; Huster, Daniel

    2015-01-01

    The peptide hormone ghrelin activates the growth hormone secretagogue receptor 1a, also known as the ghrelin receptor. This 28-residue peptide is acylated at Ser3 and is the only peptide hormone in the human body that is lipid-modified by an octanoyl group. Little is known about the structure and dynamics of membrane-associated ghrelin. We carried out solid-state NMR studies of ghrelin in lipid vesicles, followed by computational modeling of the peptide using Rosetta. Isotropic chemical shift data of isotopically labeled ghrelin provide information about the peptide’s secondary structure. Spin diffusion experiments indicate that ghrelin binds to membranes via its lipidated Ser3. Further, Phe4, as well as electrostatics involving the peptide’s positively charged residues and lipid polar headgroups, contribute to the binding energy. Other than the lipid anchor, ghrelin is highly flexible and mobile at the membrane surface. This observation is supported by our predicted model ensemble, which is in good agreement with experimentally determined chemical shifts. In the final ensemble of models, residues 8–17 form an α-helix, while residues 21–23 and 26–27 often adopt a polyproline II helical conformation. These helices appear to assist the peptide in forming an amphipathic conformation so that it can bind to the membrane. PMID:25803439

  8. Integrating solid-state NMR and computational modeling to investigate the structure and dynamics of membrane-associated ghrelin.

    Directory of Open Access Journals (Sweden)

    Gerrit Vortmeier

    Full Text Available The peptide hormone ghrelin activates the growth hormone secretagogue receptor 1a, also known as the ghrelin receptor. This 28-residue peptide is acylated at Ser3 and is the only peptide hormone in the human body that is lipid-modified by an octanoyl group. Little is known about the structure and dynamics of membrane-associated ghrelin. We carried out solid-state NMR studies of ghrelin in lipid vesicles, followed by computational modeling of the peptide using Rosetta. Isotropic chemical shift data of isotopically labeled ghrelin provide information about the peptide's secondary structure. Spin diffusion experiments indicate that ghrelin binds to membranes via its lipidated Ser3. Further, Phe4, as well as electrostatics involving the peptide's positively charged residues and lipid polar headgroups, contribute to the binding energy. Other than the lipid anchor, ghrelin is highly flexible and mobile at the membrane surface. This observation is supported by our predicted model ensemble, which is in good agreement with experimentally determined chemical shifts. In the final ensemble of models, residues 8-17 form an α-helix, while residues 21-23 and 26-27 often adopt a polyproline II helical conformation. These helices appear to assist the peptide in forming an amphipathic conformation so that it can bind to the membrane.

  9. Structural biomechanics of the craniomaxillofacial skeleton under maximal masticatory loading: Inferences and critical analysis based on a validated computational model.

    Science.gov (United States)

    Pakdel, Amir R; Whyne, Cari M; Fialkov, Jeffrey A

    2017-06-01

    The trend towards optimizing stabilization of the craniomaxillofacial skeleton (CMFS) with the minimum amount of fixation required to achieve union, and away from maximizing rigidity, requires a quantitative understanding of craniomaxillofacial biomechanics. This study uses computational modeling to quantify the structural biomechanics of the CMFS under maximal physiologic masticatory loading. Using an experimentally validated subject-specific finite element (FE) model of the CMFS, the patterns of stress and strain distribution as a result of physiological masticatory loading were calculated. The trajectories of the stresses were plotted to delineate compressive and tensile regimes over the entire CMFS volume. The lateral maxilla was found to be the primary vertical buttress under maximal bite force loading, with much smaller involvement of the naso-maxillary buttress. There was no evidence that the pterygo-maxillary region is a buttressing structure, counter to classical buttress theory. The stresses at the zygomatic sutures suggest that two-point fixation of zygomatic complex fractures may be sufficient for fixation under bite force loading. The current experimentally validated biomechanical FE model of the CMFS is a practical tool for in silico optimization of current practice techniques and may be used as a foundation for the development of design criteria for future technologies for the treatment of CMFS injury and disease. Copyright © 2017 British Association of Plastic, Reconstructive and Aesthetic Surgeons. Published by Elsevier Ltd. All rights reserved.

  10. A combined computational and structural model of the full-length human prolactin receptor

    DEFF Research Database (Denmark)

    Bugge, Katrine Østergaard; Papaleo, Elena; Haxholm, Gitte Wolfsberg

    2016-01-01

    The prolactin receptor is an archetype member of the class I cytokine receptor family, comprising receptors with fundamental functions in biology as well as key drug targets. Structurally, each of these receptors represent an intriguing diversity, providing an exceptionally challenging target for...... 40 different receptor chains, and reveals that the extracellular domain is merely the tip of a molecular iceberg....

  11. Model-based diagnosis through Structural Analysis and Causal Computation for automotive Polymer Electrolyte Membrane Fuel Cell systems

    Science.gov (United States)

    Polverino, Pierpaolo; Frisk, Erik; Jung, Daniel; Krysander, Mattias; Pianese, Cesare

    2017-07-01

    The present paper proposes an advanced approach for Polymer Electrolyte Membrane Fuel Cell (PEMFC) systems fault detection and isolation through a model-based diagnostic algorithm. The considered algorithm is developed upon a lumped parameter model simulating a whole PEMFC system oriented towards automotive applications. This model is inspired by other models available in the literature, with further attention to stack thermal dynamics and water management. The developed model is analysed by means of Structural Analysis, to identify the correlations among involved physical variables, defined equations and a set of faults which may occur in the system (related to both auxiliary components malfunctions and stack degradation phenomena). Residual generators are designed by means of Causal Computation analysis and the maximum theoretical fault isolability, achievable with a minimal number of installed sensors, is investigated. The achieved results proved the capability of the algorithm to theoretically detect and isolate almost all faults with the only use of stack voltage and temperature sensors, with significant advantages from an industrial point of view. The effective fault isolability is proved through fault simulations at a specific fault magnitude with an advanced residual evaluation technique, to consider quantitative residual deviations from normal conditions and achieve univocal fault isolation.

  12. Data structures, computer graphics, and pattern recognition

    CERN Document Server

    Klinger, A; Kunii, T L

    1977-01-01

    Data Structures, Computer Graphics, and Pattern Recognition focuses on the computer graphics and pattern recognition applications of data structures methodology.This book presents design related principles and research aspects of the computer graphics, system design, data management, and pattern recognition tasks. The topics include the data structure design, concise structuring of geometric data for computer aided design, and data structures for pattern recognition algorithms. The survey of data structures for computer graphics systems, application of relational data structures in computer gr

  13. Computer Modeling and Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Pronskikh, V. S. [Fermilab

    2014-05-09

    Verification and validation of computer codes and models used in simulation are two aspects of the scientific practice of high importance and have recently been discussed by philosophers of science. While verification is predominantly associated with the correctness of the way a model is represented by a computer code or algorithm, validation more often refers to model’s relation to the real world and its intended use. It has been argued that because complex simulations are generally not transparent to a practitioner, the Duhem problem can arise for verification and validation due to their entanglement; such an entanglement makes it impossible to distinguish whether a coding error or model’s general inadequacy to its target should be blamed in the case of the model failure. I argue that in order to disentangle verification and validation, a clear distinction between computer modeling (construction of mathematical computer models of elementary processes) and simulation (construction of models of composite objects and processes by means of numerical experimenting with them) needs to be made. Holding on to that distinction, I propose to relate verification (based on theoretical strategies such as inferences) to modeling and validation, which shares the common epistemology with experimentation, to simulation. To explain reasons of their intermittent entanglement I propose a weberian ideal-typical model of modeling and simulation as roles in practice. I suggest an approach to alleviate the Duhem problem for verification and validation generally applicable in practice and based on differences in epistemic strategies and scopes

  14. Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

    Energy Technology Data Exchange (ETDEWEB)

    Brust, Frederick W. [Engineering Mechanics Corporation of Columbus, Columbus, OH (United States); Punch, Edward F. [Engineering Mechanics Corporation of Columbus, Columbus, OH (United States); Twombly, Elizabeth Kurth [Engineering Mechanics Corporation of Columbus, Columbus, OH (United States); Kalyanam, Suresh [Engineering Mechanics Corporation of Columbus, Columbus, OH (United States); Kennedy, James [Engineering Mechanics Corporation of Columbus, Columbus, OH (United States); Hattery, Garty R. [Engineering Mechanics Corporation of Columbus, Columbus, OH (United States); Dodds, Robert H. [Professional Consulting Services, Inc., Lisle, IL (United States); Mach, Justin C [Caterpillar, Peoria, IL (United States); Chalker, Alan [Ohio Supercomputer Center (OSC), Columbus, OH (United States); Nicklas, Jeremy [Ohio Supercomputer Center (OSC), Columbus, OH (United States); Gohar, Basil M [Ohio Supercomputer Center (OSC), Columbus, OH (United States); Hudak, David [Ohio Supercomputer Center (OSC), Columbus, OH (United States)

    2016-12-30

    This report summarizes the final product developed for the US DOE Small Business Innovation Research (SBIR) Phase II grant made to Engineering Mechanics Corporation of Columbus (Emc2) between April 16, 2014 and August 31, 2016 titled ‘Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures’. Many US companies have moved fabrication and production facilities off shore because of cheaper labor costs. A key aspect in bringing these jobs back to the US is the use of technology to render US-made fabrications more cost-efficient overall with higher quality. One significant advantage that has emerged in the US over the last two decades is the use of virtual design for fabrication of small and large structures in weld fabrication industries. Industries that use virtual design and analysis tools have reduced material part size, developed environmentally-friendly fabrication processes, improved product quality and performance, and reduced manufacturing costs. Indeed, Caterpillar Inc. (CAT), one of the partners in this effort, continues to have a large fabrication presence in the US because of the use of weld fabrication modeling to optimize fabrications by controlling weld residual stresses and distortions and improving fatigue, corrosion, and fracture performance. This report describes Emc2’s DOE SBIR Phase II final results to extend an existing, state-of-the-art software code, Virtual Fabrication Technology (VFT®), currently used to design and model large welded structures prior to fabrication - to a broader range of products with widespread applications for small and medium-sized enterprises (SMEs). VFT® helps control distortion, can minimize and/or control residual stresses, control welding microstructure, and pre-determine welding parameters such as weld-sequencing, pre-bending, thermal-tensioning, etc. VFT® uses material properties, consumable properties, etc. as inputs

  15. Phase-contrast computed tomography for quantification of structural changes in lungs of asthma mouse models of different severity

    International Nuclear Information System (INIS)

    Dullin, Christian; Larsson, Emanuel; Tromba, Giuliana; Markus, Andrea M.; Alves, Frauke

    2015-01-01

    Synchrotron inline phase-contrast computed tomography in combination with single-distance phase retrieval enables quantification of morphological alterations in lungs of mice with mild and severe experimental allergic airways disease in comparison with healthy controls. Lung imaging in mouse disease models is crucial for the assessment of the severity of airway disease but remains challenging due to the small size and the high porosity of the organ. Synchrotron inline free-propagation phase-contrast computed tomography (CT) with its intrinsic high soft-tissue contrast provides the necessary sensitivity and spatial resolution to analyse the mouse lung structure in great detail. Here, this technique has been applied in combination with single-distance phase retrieval to quantify alterations of the lung structure in experimental asthma mouse models of different severity. In order to mimic an in vivo situation as close as possible, the lungs were inflated with air at a constant physiological pressure. Entire mice were embedded in agarose gel and imaged using inline free-propagation phase-contrast CT at the SYRMEP beamline (Synchrotron Light Source, ‘Elettra’, Trieste, Italy). The quantification of the obtained phase-contrast CT data sets revealed an increasing lung soft-tissue content in mice correlating with the degree of the severity of experimental allergic airways disease. In this way, it was possible to successfully discriminate between healthy controls and mice with either mild or severe allergic airway disease. It is believed that this approach may have the potential to evaluate the efficacy of novel therapeutic strategies that target airway remodelling processes in asthma

  16. Phase-contrast computed tomography for quantification of structural changes in lungs of asthma mouse models of different severity

    Energy Technology Data Exchange (ETDEWEB)

    Dullin, Christian, E-mail: christian.dullin@med.uni-goettingen.de [University Medical Center Goettingen, Robert Koch Strasse 40, Goettingen, Lower Saxony 37075 (Germany); Larsson, Emanuel [Elettra-Sincrotrone Trieste, Strada Statale 14, km 163,5 in AREA Science Park, Basovizza (Trieste) 34149 (Italy); University of Trieste, Trieste (Italy); Linkoeping University, SE-581 83 Linkoeping (Sweden); Tromba, Giuliana [Elettra-Sincrotrone Trieste, Strada Statale 14, km 163,5 in AREA Science Park, Basovizza (Trieste) 34149 (Italy); Markus, Andrea M. [University Medical Center Goettingen, Robert Koch Strasse 40, Goettingen, Lower Saxony 37075 (Germany); Alves, Frauke [University Medical Center Goettingen, Robert Koch Strasse 40, Goettingen, Lower Saxony 37075 (Germany); University Medical Center Goettingen, Robert Koch Strasse 40, Goettingen, Lower Saxony 37075 (Germany); Max Planck Institut for Experimental Medicine, Hermann-Rein-Strasse 3, Goettingen, Lower Saxony 37075 (Germany)

    2015-06-17

    Synchrotron inline phase-contrast computed tomography in combination with single-distance phase retrieval enables quantification of morphological alterations in lungs of mice with mild and severe experimental allergic airways disease in comparison with healthy controls. Lung imaging in mouse disease models is crucial for the assessment of the severity of airway disease but remains challenging due to the small size and the high porosity of the organ. Synchrotron inline free-propagation phase-contrast computed tomography (CT) with its intrinsic high soft-tissue contrast provides the necessary sensitivity and spatial resolution to analyse the mouse lung structure in great detail. Here, this technique has been applied in combination with single-distance phase retrieval to quantify alterations of the lung structure in experimental asthma mouse models of different severity. In order to mimic an in vivo situation as close as possible, the lungs were inflated with air at a constant physiological pressure. Entire mice were embedded in agarose gel and imaged using inline free-propagation phase-contrast CT at the SYRMEP beamline (Synchrotron Light Source, ‘Elettra’, Trieste, Italy). The quantification of the obtained phase-contrast CT data sets revealed an increasing lung soft-tissue content in mice correlating with the degree of the severity of experimental allergic airways disease. In this way, it was possible to successfully discriminate between healthy controls and mice with either mild or severe allergic airway disease. It is believed that this approach may have the potential to evaluate the efficacy of novel therapeutic strategies that target airway remodelling processes in asthma.

  17. Computationally Efficient Modelling of Dynamic Soil-Structure Interaction of Offshore Wind Turbines on Gravity Footings

    DEFF Research Database (Denmark)

    Damgaard, Mads; Andersen, Lars Vabbersgaard; Ibsen, Lars Bo

    2014-01-01

    of a 5.0 MW offshore wind turbine is evaluated for different stratifications, environmental conditions and foundation geometries by the aeroelastic nonlinear multi-body code HAWC2. Analyses show that a consistent lumped-parameter model with three to five internal degrees of freedom per displacement...

  18. CMS computing model evolution

    International Nuclear Information System (INIS)

    Grandi, C; Bonacorsi, D; Colling, D; Fisk, I; Girone, M

    2014-01-01

    The CMS Computing Model was developed and documented in 2004. Since then the model has evolved to be more flexible and to take advantage of new techniques, but many of the original concepts remain and are in active use. In this presentation we will discuss the changes planned for the restart of the LHC program in 2015. We will discuss the changes planning in the use and definition of the computing tiers that were defined with the MONARC project. We will present how we intend to use new services and infrastructure to provide more efficient and transparent access to the data. We will discuss the computing plans to make better use of the computing capacity by scheduling more of the processor nodes, making better use of the disk storage, and more intelligent use of the networking.

  19. Computational Intelligence, Cyber Security and Computational Models

    CERN Document Server

    Anitha, R; Lekshmi, R; Kumar, M; Bonato, Anthony; Graña, Manuel

    2014-01-01

    This book contains cutting-edge research material presented by researchers, engineers, developers, and practitioners from academia and industry at the International Conference on Computational Intelligence, Cyber Security and Computational Models (ICC3) organized by PSG College of Technology, Coimbatore, India during December 19–21, 2013. The materials in the book include theory and applications for design, analysis, and modeling of computational intelligence and security. The book will be useful material for students, researchers, professionals, and academicians. It will help in understanding current research trends and findings and future scope of research in computational intelligence, cyber security, and computational models.

  20. Relation of Structural and Vibratory Kinematics of the Vocal Folds to Two Acoustic Measures of Breathy Voice Based on Computational Modeling

    Science.gov (United States)

    Samlan, Robin A.; Story, Brad H.

    2011-01-01

    Purpose: To relate vocal fold structure and kinematics to 2 acoustic measures: cepstral peak prominence (CPP) and the amplitude of the first harmonic relative to the second (H1-H2). Method: The authors used a computational, kinematic model of the medial surfaces of the vocal folds to specify features of vocal fold structure and vibration in a…

  1. Nano-structure computation with coupled momentum phase ordering kinetics models

    International Nuclear Information System (INIS)

    Badalassi, V.E.; Banerjee, S.

    2005-01-01

    When a system such as a binary liquid is cooled rapidly from a homogeneous phase into a two-phase region, domains of the two equilibrium phases form and grow (coarsen) with time. In the absence of external forcing, such as by gravity or an imposed shear flow, a dynamical-scaling regime emerges in which the domain morphology is statistically self-similar at different times, with an overall length-scale (coarsening scale) that grows with time. In the first part of the paper, the scaling phenomenology will be reviewed and the time-dependence of the coarsening scale will be discussed in the context of a number of different physical systems and scaling regimes. In the second part, the influence of external drives, in particular gravity and shear flow, will be addressed and recent results reviewed. In particular, we find that multiple length scales emerge since in the shear case the system coarsens more rapidly in the mean flow direction while in the gravity case the coarsening is more rapid in the direction of the gravity. We characterized the scales by calculations of the anisotropic growth laws. Further for the shear we show that it is possible to control the asymptotic morphology of the phase separation in order to obtain either lamellae or cylindrical structures and potentially create for example nano-conductive wires or materials with particular optical properties. Investigating gravitational effects we find that scaling laws are significantly affected even for small density mismatch or low gravity, and the growth mechanism has some similarities to the sedimentation process

  2. A structural equation modeling approach for the adoption of cloud computing to enhance the Malaysian healthcare sector.

    Science.gov (United States)

    Ratnam, Kalai Anand; Dominic, P D D; Ramayah, T

    2014-08-01

    The investments and costs of infrastructure, communication, medical-related equipments, and software within the global healthcare ecosystem portray a rather significant increase. The emergence of this proliferation is then expected to grow. As a result, information and cross-system communication became challenging due to the detached independent systems and subsystems which are not connected. The overall model fit expending over a sample size of 320 were tested with structural equation modelling (SEM) using AMOS 20.0 as the modelling tool. SPSS 20.0 is used to analyse the descriptive statistics and dimension reliability. Results of the study show that system utilisation and system impact dimension influences the overall level of services of the healthcare providers. In addition to that, the findings also suggest that systems integration and security plays a pivotal role for IT resources in healthcare organisations. Through this study, a basis for investigation on the need to improvise the Malaysian healthcare ecosystem and the introduction of a cloud computing platform to host the national healthcare information exchange has been successfully established.

  3. Methods for Creating and Animating a Computer Model Depicting the Structure and Function of the Sarcoplasmic Reticulum Calcium ATPase Enzyme.

    Science.gov (United States)

    Chen, Alice Y.; McKee, Nancy

    1999-01-01

    Describes the developmental process used to visualize the calcium ATPase enzyme of the sarcoplasmic reticulum which involves evaluating scientific information, consulting scientists, model making, storyboarding, and creating and editing in a computer medium. (Author/CCM)

  4. Opportunity for Realizing Ideal Computing System using Cloud Computing Model

    OpenAIRE

    Sreeramana Aithal; Vaikunth Pai T

    2017-01-01

    An ideal computing system is a computing system with ideal characteristics. The major components and their performance characteristics of such hypothetical system can be studied as a model with predicted input, output, system and environmental characteristics using the identified objectives of computing which can be used in any platform, any type of computing system, and for application automation, without making modifications in the form of structure, hardware, and software coding by an exte...

  5. Chaos Modelling with Computers

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 1; Issue 5. Chaos Modelling with Computers Unpredicatable Behaviour of Deterministic Systems. Balakrishnan Ramasamy T S K V Iyer. General Article Volume 1 Issue 5 May 1996 pp 29-39 ...

  6. Digital computer structure and design

    CERN Document Server

    Townsend, R

    2014-01-01

    Digital Computer Structure and Design, Second Edition discusses switching theory, counters, sequential circuits, number representation, and arithmetic functions The book also describes computer memories, the processor, data flow system of the processor, the processor control system, and the input-output system. Switching theory, which is purely a mathematical concept, centers on the properties of interconnected networks of ""gates."" The theory deals with binary functions of 1 and 0 which can change instantaneously from one to the other without intermediate values. The binary number system is

  7. Post-mortem computed tomography angiography utilizing barium sulfate to identify microvascular structures : a preliminary phantom model and case study

    NARCIS (Netherlands)

    Haakma, Wieke; Rohde, Marianne; Kuster, Lidy; Uhrenholt, Lars; Pedersen, Michael; Boel, Lene Warner Thorup

    2016-01-01

    We investigated the use of computer tomography angiography (CTA) to visualize microvascular structures in a vessel-mimicking phantom and post-mortem (PM) bodies. A contrast agent was used based on 22% barium sulfate, 20% polyethylene glycol and 58% distilled water. A vessel-mimicking phantom

  8. Modelling computer networks

    International Nuclear Information System (INIS)

    Max, G

    2011-01-01

    Traffic models in computer networks can be described as a complicated system. These systems show non-linear features and to simulate behaviours of these systems are also difficult. Before implementing network equipments users wants to know capability of their computer network. They do not want the servers to be overloaded during temporary traffic peaks when more requests arrive than the server is designed for. As a starting point for our study a non-linear system model of network traffic is established to exam behaviour of the network planned. The paper presents setting up a non-linear simulation model that helps us to observe dataflow problems of the networks. This simple model captures the relationship between the competing traffic and the input and output dataflow. In this paper, we also focus on measuring the bottleneck of the network, which was defined as the difference between the link capacity and the competing traffic volume on the link that limits end-to-end throughput. We validate the model using measurements on a working network. The results show that the initial model estimates well main behaviours and critical parameters of the network. Based on this study, we propose to develop a new algorithm, which experimentally determines and predict the available parameters of the network modelled.

  9. Climate Modeling Computing Needs Assessment

    Science.gov (United States)

    Petraska, K. E.; McCabe, J. D.

    2011-12-01

    This paper discusses early findings of an assessment of computing needs for NASA science, engineering and flight communities. The purpose of this assessment is to document a comprehensive set of computing needs that will allow us to better evaluate whether our computing assets are adequately structured to meet evolving demand. The early results are interesting, already pointing out improvements we can make today to get more out of the computing capacity we have, as well as potential game changing innovations for the future in how we apply information technology to science computing. Our objective is to learn how to leverage our resources in the best way possible to do more science for less money. Our approach in this assessment is threefold: Development of use case studies for science workflows; Creating a taxonomy and structure for describing science computing requirements; and characterizing agency computing, analysis, and visualization resources. As projects evolve, science data sets increase in a number of ways: in size, scope, timelines, complexity, and fidelity. Generating, processing, moving, and analyzing these data sets places distinct and discernable requirements on underlying computing, analysis, storage, and visualization systems. The initial focus group for this assessment is the Earth Science modeling community within NASA's Science Mission Directorate (SMD). As the assessment evolves, this focus will expand to other science communities across the agency. We will discuss our use cases, our framework for requirements and our characterizations, as well as our interview process, what we learned and how we plan to improve our materials after using them in the first round of interviews in the Earth Science Modeling community. We will describe our plans for how to expand this assessment, first into the Earth Science data analysis and remote sensing communities, and then throughout the full community of science, engineering and flight at NASA.

  10. Edible oil structures at low and intermediate concentrations. I. Modeling, computer simulation, and predictions for X ray scattering

    Science.gov (United States)

    Pink, David A.; Quinn, Bonnie; Peyronel, Fernanda; Marangoni, Alejandro G.

    2013-12-01

    Triacylglycerols (TAGs) are biologically important molecules which form the recently discovered highly anisotropic crystalline nanoplatelets (CNPs) and, ultimately, the large-scale fat crystal networks in edible oils. Identifying the hierarchies of these networks and how they spontaneously self-assemble is important to understanding their functionality and oil binding capacity. We have modelled CNPs and studied how they aggregate under the assumption that all CNPs are present before aggregation begins and that their solubility in the liquid oil is very low. We represented CNPs as rigid planar arrays of spheres with diameter ≈50 nm and defined the interaction between spheres in terms of a Hamaker coefficient, A, and a binding energy, VB. We studied three cases: weak binding, |VB|/kBT ≪ 1, physically realistic binding, VB = Vd(R, Δ), so that |VB|/kBT ≈ 1, and Strong binding with |VB|/kBT ≫ 1. We divided the concentration of CNPs, ϕ, with 0≤ϕ= 10-2 (solid fat content) ≤1, into two regions: Low and intermediate concentrations with 0<ϕ<0.25 and high concentrations with 0.25 < ϕ and considered only the first case. We employed Monte Carlo computer simulation to model CNP aggregation and analyzed them using static structure functions, S(q). We found that strong binding cases formed aggregates with fractal dimension, D, 1.7≤D ≤1.8, in accord with diffusion limited cluster-cluster aggregation (DLCA) and weak binding formed aggregates with D =3, indicating a random distribution of CNPs. We found that models with physically realistic intermediate binding energies formed linear multilayer stacks of CNPs (TAGwoods) with fractal dimension D =1 for ϕ =0.06,0.13, and 0.22. TAGwood lengths were greater at lower ϕ than at higher ϕ, where some of the aggregates appeared as thick CNPs. We increased the spatial scale and modelled the TAGwoods as rigid linear arrays of spheres of diameter ≈500 nm, interacting via the attractive van der Waals interaction. We

  11. LHCb computing model

    CERN Document Server

    Frank, M; Pacheco, Andreu

    1998-01-01

    This document is a first attempt to describe the LHCb computing model. The CPU power needed to process data for the event filter and reconstruction is estimated to be 2.2 \\Theta 106 MIPS. This will be installed at the experiment and will be reused during non data-taking periods for reprocessing. The maximal I/O of these activities is estimated to be around 40 MB/s.We have studied three basic models concerning the placement of the CPU resources for the other computing activities, Monte Carlo-simulation (1:4 \\Theta 106 MIPS) and physics analysis (0:5 \\Theta 106 MIPS): CPU resources may either be located at the physicist's homelab, national computer centres (Regional Centres) or at CERN.The CPU resources foreseen for analysis are sufficient to allow 100 concurrent analyses. It is assumed that physicists will work in physics groups that produce analysis data at an average rate of 4.2 MB/s or 11 TB per month. However, producing these group analysis data requires reading capabilities of 660 MB/s. It is further assu...

  12. The computer code EURDYN - 1 M (release 1) for transient dynamic fluid-structure interaction. Pt.1: governing equations and finite element modelling

    International Nuclear Information System (INIS)

    Donea, J.; Fasoli-Stella, P.; Giuliani, S.; Halleux, J.P.; Jones, A.V.

    1980-01-01

    This report describes the governing equations and the finite element modelling used in the computer code EURDYN - 1 M. The code is a non-linear transient dynamic program for the analysis of coupled fluid-structure systems; It is designed for safety studies on LMFBR components (primary containment and fuel subassemblies)

  13. Collective network for computer structures

    Science.gov (United States)

    Blumrich, Matthias A [Ridgefield, CT; Coteus, Paul W [Yorktown Heights, NY; Chen, Dong [Croton On Hudson, NY; Gara, Alan [Mount Kisco, NY; Giampapa, Mark E [Irvington, NY; Heidelberger, Philip [Cortlandt Manor, NY; Hoenicke, Dirk [Ossining, NY; Takken, Todd E [Brewster, NY; Steinmacher-Burow, Burkhard D [Wernau, DE; Vranas, Pavlos M [Bedford Hills, NY

    2011-08-16

    A system and method for enabling high-speed, low-latency global collective communications among interconnected processing nodes. The global collective network optimally enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices ate included that interconnect the nodes of the network via links to facilitate performance of low-latency global processing operations at nodes of the virtual network and class structures. The global collective network may be configured to provide global barrier and interrupt functionality in asynchronous or synchronized manner. When implemented in a massively-parallel supercomputing structure, the global collective network is physically and logically partitionable according to needs of a processing algorithm.

  14. The Antares computing model

    Energy Technology Data Exchange (ETDEWEB)

    Kopper, Claudio, E-mail: claudio.kopper@nikhef.nl [NIKHEF, Science Park 105, 1098 XG Amsterdam (Netherlands)

    2013-10-11

    Completed in 2008, Antares is now the largest water Cherenkov neutrino telescope in the Northern Hemisphere. Its main goal is to detect neutrinos from galactic and extra-galactic sources. Due to the high background rate of atmospheric muons and the high level of bioluminescence, several on-line and off-line filtering algorithms have to be applied to the raw data taken by the instrument. To be able to handle this data stream, a dedicated computing infrastructure has been set up. The paper covers the main aspects of the current official Antares computing model. This includes an overview of on-line and off-line data handling and storage. In addition, the current usage of the “IceTray” software framework for Antares data processing is highlighted. Finally, an overview of the data storage formats used for high-level analysis is given.

  15. Computational molecular modeling and structural rationalization for the design of a drug-loaded PLLA/PVA biopolymeric membrane

    International Nuclear Information System (INIS)

    Sibeko, B; Pillay, V; Choonara, Y E; Khan, R A; Danckwerts, M P; Modi, G; Iyuke, S E; Naidoo, D

    2009-01-01

    The purpose of this study was to design, characterize and assess the influence of triethanolamine (TEA) on the physicomechanical properties and release of methotrexate (MTX) from a composite biopolymeric membrane. Conjugated poly(L-lactic acid) (PLLA) and poly(vinyl alcohol) (PVA) membranes were prepared by immersion precipitation with and without the addition of TEA. Drug entrapment efficiency (DEE) and release studies were performed in phosphate buffered saline (pH 7.4, 37 deg. C). Scanning electron microscopy elucidated the membrane surface morphology. Computational and structural molecular modeling rationalized the potential mechanisms of membrane formation and MTX release. Bi-axial force-distance (F-D) extensibility profiles were generated to determine the membrane toughness, elasticity and fracturability. Membranes were significantly toughened by the addition of TEA as a discrete rubbery phase within the co-polymer matrix. MTX-TEA-PLLA-PVA membranes were tougher (F = 89 N) and more extensible (D = 8.79 mm) compared to MTX-PLLA-PVA (F = 35 N, D = 3.7 mm) membranes as a greater force of extension and fracture distance were required (N = 10). DEE values were relatively high (>80%, N = 5) for both formulations. Photomicrographs revealed distinct crystalline layered morphologies with macro-pores. MTX was released by tri-phasic kinetics with a lower fractional release of MTX from MTX-TEA-PLLA-PVA membranes compared to MTX-PLLA-PVA. TEA provided a synergistic approach to improving the membrane physicomechanical properties and modulation of MTX release. The composite biopolymeric membrane may therefore be suitable for the novel delivery of MTX in the treatment of chronic primary central nervous system lymphoma.

  16. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part I: Micro-structural characterization and geometric modeling

    KAUST Repository

    Han, Fei; Azdoud, Yan; Lubineau, Gilles

    2014-01-01

    A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned

  17. DNA computing models

    CERN Document Server

    Ignatova, Zoya; Zimmermann, Karl-Heinz

    2008-01-01

    In this excellent text, the reader is given a comprehensive introduction to the field of DNA computing. The book emphasizes computational methods to tackle central problems of DNA computing, such as controlling living cells, building patterns, and generating nanomachines.

  18. Basic design of parallel computational program for probabilistic structural analysis

    International Nuclear Information System (INIS)

    Kaji, Yoshiyuki; Arai, Taketoshi; Gu, Wenwei; Nakamura, Hitoshi

    1999-06-01

    In our laboratory, for 'development of damage evaluation method of structural brittle materials by microscopic fracture mechanics and probabilistic theory' (nuclear computational science cross-over research) we examine computational method related to super parallel computation system which is coupled with material strength theory based on microscopic fracture mechanics for latent cracks and continuum structural model to develop new structural reliability evaluation methods for ceramic structures. This technical report is the review results regarding probabilistic structural mechanics theory, basic terms of formula and program methods of parallel computation which are related to principal terms in basic design of computational mechanics program. (author)

  19. Basic design of parallel computational program for probabilistic structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Kaji, Yoshiyuki; Arai, Taketoshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Gu, Wenwei; Nakamura, Hitoshi

    1999-06-01

    In our laboratory, for `development of damage evaluation method of structural brittle materials by microscopic fracture mechanics and probabilistic theory` (nuclear computational science cross-over research) we examine computational method related to super parallel computation system which is coupled with material strength theory based on microscopic fracture mechanics for latent cracks and continuum structural model to develop new structural reliability evaluation methods for ceramic structures. This technical report is the review results regarding probabilistic structural mechanics theory, basic terms of formula and program methods of parallel computation which are related to principal terms in basic design of computational mechanics program. (author)

  20. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part I: Micro-structural characterization and geometric modeling

    KAUST Repository

    Han, Fei

    2014-01-01

    A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned. These characteristics include networks/agglomerations of carbon nanotubes and thick polymer interphase regions between the nanotubes and the surrounding matrix. An algorithm is presented to construct three-dimensional geometric models with large amounts of randomly dispersed and aggregated nanotubes. The effects of the distribution of the nanotubes and the thickness of the interphase regions on the concentration of the interphase regions are demonstrated with numerical results. © 2013 Elsevier B.V. All rights reserved.

  1. RNAHelix: computational modeling of nucleic acid structures with Watson-Crick and non-canonical base pairs.

    Science.gov (United States)

    Bhattacharyya, Dhananjay; Halder, Sukanya; Basu, Sankar; Mukherjee, Debasish; Kumar, Prasun; Bansal, Manju

    2017-02-01

    Comprehensive analyses of structural features of non-canonical base pairs within a nucleic acid double helix are limited by the availability of a small number of three dimensional structures. Therefore, a procedure for model building of double helices containing any given nucleotide sequence and base pairing information, either canonical or non-canonical, is seriously needed. Here we describe a program RNAHelix, which is an updated version of our widely used software, NUCGEN. The program can regenerate duplexes using the dinucleotide step and base pair orientation parameters for a given double helical DNA or RNA sequence with defined Watson-Crick or non-Watson-Crick base pairs. The original structure and the corresponding regenerated structure of double helices were found to be very close, as indicated by the small RMSD values between positions of the corresponding atoms. Structures of several usual and unusual double helices have been regenerated and compared with their original structures in terms of base pair RMSD, torsion angles and electrostatic potentials and very high agreements have been noted. RNAHelix can also be used to generate a structure with a sequence completely different from an experimentally determined one or to introduce single to multiple mutation, but with the same set of parameters and hence can also be an important tool in homology modeling and study of mutation induced structural changes.

  2. Plasticity modeling & computation

    CERN Document Server

    Borja, Ronaldo I

    2013-01-01

    There have been many excellent books written on the subject of plastic deformation in solids, but rarely can one find a textbook on this subject. “Plasticity Modeling & Computation” is a textbook written specifically for students who want to learn the theoretical, mathematical, and computational aspects of inelastic deformation in solids. It adopts a simple narrative style that is not mathematically overbearing, and has been written to emulate a professor giving a lecture on this subject inside a classroom. Each section is written to provide a balance between the relevant equations and the explanations behind them. Where relevant, sections end with one or more exercises designed to reinforce the understanding of the “lecture.” Color figures enhance the presentation and make the book very pleasant to read. For professors planning to use this textbook for their classes, the contents are sufficient for Parts A and B that can be taught in sequence over a period of two semesters or quarters.

  3. Energy-density field approach for low- and medium-frequency vibroacoustic analysis of complex structures using a statistical computational model

    Science.gov (United States)

    Kassem, M.; Soize, C.; Gagliardini, L.

    2009-06-01

    In this paper, an energy-density field approach applied to the vibroacoustic analysis of complex industrial structures in the low- and medium-frequency ranges is presented. This approach uses a statistical computational model. The analyzed system consists of an automotive vehicle structure coupled with its internal acoustic cavity. The objective of this paper is to make use of the statistical properties of the frequency response functions of the vibroacoustic system observed from previous experimental and numerical work. The frequency response functions are expressed in terms of a dimensionless matrix which is estimated using the proposed energy approach. Using this dimensionless matrix, a simplified vibroacoustic model is proposed.

  4. A New Approach to the Computer Modeling of Amorphous Nanoporous Structures of Semiconducting and Metallic Materials: A Review

    Science.gov (United States)

    Romero, Cristina; Noyola, Juan C.; Santiago, Ulises; Valladares, Renela M.; Valladares, Alexander; Valladares, Ariel A.

    2010-01-01

    We review our approach to the generation of nanoporous materials, both semiconducting and metallic, which leads to the existence of nanopores within the bulk structure. This method, which we have named as the expanding lattice method, is a novel transferable approach which consists first of constructing crystalline supercells with a large number of atoms and a density close to the real value and then lowering the density by increasing the volume. The resulting supercells are subjected to either ab initio or parameterized—Tersoff-based—molecular dynamics processes at various temperatures, all below the corresponding bulk melting points, followed by geometry relaxations. The resulting samples are essentially amorphous and display pores along some of the “crystallographic” directions without the need of incorporating ad hoc semiconducting atomic structural elements such as graphene-like sheets and/or chain-like patterns (reconstructive simulations) or of reproducing the experimental processes (mimetic simulations). We report radial (pair) distribution functions, nanoporous structures of C and Si, and some computational predictions for their vibrational density of states. We present numerical estimates and discuss possible applications of semiconducting materials for hydrogen storage in potential fuel tanks. Nanopore structures for metallic elements like Al and Au also obtained through the expanding lattice method are reported.

  5. Investigation of the relative effects of vascular branching structure and gravity on pulmonary arterial blood flow heterogeneity via an image-based computational model.

    Science.gov (United States)

    Burrowes, Kelly S; Hunter, Peter J; Tawhai, Merryn H

    2005-11-01

    A computational model of blood flow through the human pulmonary arterial tree has been developed to investigate the relative influence of branching structure and gravity on blood flow distribution in the human lung. Geometric models of the largest arterial vessels and lobar boundaries were first derived using multidetector row x-ray computed tomography (MDCT) scans. Further accompanying arterial vessels were generated from the MDCT vessel endpoints into the lobar volumes using a volume-filling branching algorithm. Equations governing the conservation of mass and momentum were solved within the geometric model to calculate pressure, velocity, and vessel radius. Blood flow results in the anatomically based model, with and without gravity, and in a symmetric geometric model were compared to investigate their relative contributions to blood flow heterogeneity. Results showed a persistent blood flow gradient and flow heterogeneity in the absence of gravitational forces in the anatomically based model. Comparison with flow results in the symmetric model revealed that the asymmetric vascular branching structure was largely responsible for producing this heterogeneity. Analysis of average results in varying slice thicknesses illustrated a clear flow gradient because of gravity in "lower resolution" data (thicker slices), but on examination of higher resolution data, a trend was less obvious. Results suggest that although gravity does influence flow distribution, the influence of the tree branching structure is also a dominant factor. These results are consistent with high-resolution experimental studies that have demonstrated gravity to be only a minor determinant of blood flow distribution.

  6. Models of optical quantum computing

    Directory of Open Access Journals (Sweden)

    Krovi Hari

    2017-03-01

    Full Text Available I review some work on models of quantum computing, optical implementations of these models, as well as the associated computational power. In particular, we discuss the circuit model and cluster state implementations using quantum optics with various encodings such as dual rail encoding, Gottesman-Kitaev-Preskill encoding, and coherent state encoding. Then we discuss intermediate models of optical computing such as boson sampling and its variants. Finally, we review some recent work in optical implementations of adiabatic quantum computing and analog optical computing. We also provide a brief description of the relevant aspects from complexity theory needed to understand the results surveyed.

  7. Computational applications of DNA structural scales

    DEFF Research Database (Denmark)

    Baldi, P.; Chauvin, Y.; Brunak, Søren

    1998-01-01

    that these scales provide an alternative or complementary compact representation of DNA sequences. As an example, we construct a strand-invariant representation of DNA sequences. The scales can also be used to analyze and discover new DNA structural patterns, especially in combination with hidden Markov models......Studies several different physical scales associated with the structural features of DNA sequences from a computational standpoint, including dinucleotide scales, such as base stacking energy and propeller twist, and trinucleotide scales, such as bendability and nucleosome positioning. We show...

  8. Structured Parallel Programming Patterns for Efficient Computation

    CERN Document Server

    McCool, Michael; Robison, Arch

    2012-01-01

    Programming is now parallel programming. Much as structured programming revolutionized traditional serial programming decades ago, a new kind of structured programming, based on patterns, is relevant to parallel programming today. Parallel computing experts and industry insiders Michael McCool, Arch Robison, and James Reinders describe how to design and implement maintainable and efficient parallel algorithms using a pattern-based approach. They present both theory and practice, and give detailed concrete examples using multiple programming models. Examples are primarily given using two of th

  9. Creation of 'Ukrytie' objects computer model

    International Nuclear Information System (INIS)

    Mazur, A.B.; Kotlyarov, V.T.; Ermolenko, A.I.; Podbereznyj, S.S.; Postil, S.D.; Shaptala, D.V.

    1999-01-01

    A partial computer model of the 'Ukrytie' object was created with the use of geoinformation technologies. The computer model makes it possible to carry out information support of the works related to the 'Ukrytie' object stabilization and its conversion into ecologically safe system for analyzing, forecasting and controlling the processes occurring in the 'Ukrytie' object. Elements and structures of the 'Ukryttia' object were designed and input into the model

  10. A physicist's model of computation

    International Nuclear Information System (INIS)

    Fredkin, E.

    1991-01-01

    An attempt is presented to make a statement about what a computer is and how it works from the perspective of physics. The single observation that computation can be a reversible process allows for the same kind of insight into computing as was obtained by Carnot's discovery that heat engines could be modelled as reversible processes. It allows us to bring computation into the realm of physics, where the power of physics allows us to ask and answer questions that seemed intractable from the viewpoint of computer science. Strangely enough, this effort makes it clear why computers get cheaper every year. (author) 14 refs., 4 figs

  11. Computational modeling in biomechanics

    CERN Document Server

    Mofrad, Mohammad

    2010-01-01

    This book provides a glimpse of the diverse and important roles that modern computational technology is playing in various areas of biomechanics. It includes unique chapters on ab initio quantum mechanical, molecular dynamic and scale coupling methods..

  12. Structural models of zebrafish (Danio rerio NOD1 and NOD2 NACHT domains suggest differential ATP binding orientations: insights from computational modeling, docking and molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Jitendra Maharana

    Full Text Available Nucleotide-binding oligomerization domain-containing protein 1 (NOD1 and NOD2 are cytosolic pattern recognition receptors playing pivotal roles in innate immune signaling. NOD1 and NOD2 recognize bacterial peptidoglycan derivatives iE-DAP and MDP, respectively and undergoes conformational alternation and ATP-dependent self-oligomerization of NACHT domain followed by downstream signaling. Lack of structural adequacy of NACHT domain confines our understanding about the NOD-mediated signaling mechanism. Here, we predicted the structure of NACHT domain of both NOD1 and NOD2 from model organism zebrafish (Danio rerio using computational methods. Our study highlighted the differential ATP binding modes in NOD1 and NOD2. In NOD1, γ-phosphate of ATP faced toward the central nucleotide binding cavity like NLRC4, whereas in NOD2 the cavity was occupied by adenine moiety. The conserved 'Lysine' at Walker A formed hydrogen bonds (H-bonds and Aspartic acid (Walker B formed electrostatic interaction with ATP. At Sensor 1, Arg328 of NOD1 exhibited an H-bond with ATP, whereas corresponding Arg404 of NOD2 did not. 'Proline' of GxP motif (Pro386 of NOD1 and Pro464 of NOD2 interacted with adenine moiety and His511 at Sensor 2 of NOD1 interacted with γ-phosphate group of ATP. In contrast, His579 of NOD2 interacted with the adenine moiety having a relatively inverted orientation. Our findings are well supplemented with the molecular interaction of ATP with NLRC4, and consistent with mutagenesis data reported for human, which indicates evolutionary shared NOD signaling mechanism. Together, this study provides novel insights into ATP binding mechanism, and highlights the differential ATP binding modes in zebrafish NOD1 and NOD2.

  13. Mathematical Modeling and Computational Thinking

    Science.gov (United States)

    Sanford, John F.; Naidu, Jaideep T.

    2017-01-01

    The paper argues that mathematical modeling is the essence of computational thinking. Learning a computer language is a valuable assistance in learning logical thinking but of less assistance when learning problem-solving skills. The paper is third in a series and presents some examples of mathematical modeling using spreadsheets at an advanced…

  14. COMPUTATIONAL MODELS FOR SUSTAINABLE DEVELOPMENT

    OpenAIRE

    Monendra Grover; Rajesh Kumar; Tapan Kumar Mondal; S. Rajkumar

    2011-01-01

    Genetic erosion is a serious problem and computational models have been developed to prevent it. The computational modeling in this field not only includes (terrestrial) reserve design, but also decision modeling for related problems such as habitat restoration, marine reserve design, and nonreserve approaches to conservation management. Models have been formulated for evaluating tradeoffs between socioeconomic, biophysical, and spatial criteria in establishing marine reserves. The percolatio...

  15. Computer-Aided Modeling Framework

    DEFF Research Database (Denmark)

    Fedorova, Marina; Sin, Gürkan; Gani, Rafiqul

    Models are playing important roles in design and analysis of chemicals based products and the processes that manufacture them. Computer-aided methods and tools have the potential to reduce the number of experiments, which can be expensive and time consuming, and there is a benefit of working...... development and application. The proposed work is a part of the project for development of methods and tools that will allow systematic generation, analysis and solution of models for various objectives. It will use the computer-aided modeling framework that is based on a modeling methodology, which combines....... In this contribution, the concept of template-based modeling is presented and application is highlighted for the specific case of catalytic membrane fixed bed models. The modeling template is integrated in a generic computer-aided modeling framework. Furthermore, modeling templates enable the idea of model reuse...

  16. Structure problems in the analog computation

    International Nuclear Information System (INIS)

    Braffort, P.L.

    1957-01-01

    The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)

  17. Computing optimal interfacial structure of modulated phases

    OpenAIRE

    Xu, Jie; Wang, Chu; Shi, An-Chang; Zhang, Pingwen

    2016-01-01

    We propose a general framework of computing interfacial structures between two modulated phases. Specifically we propose to use a computational box consisting of two half spaces, each occupied by a modulated phase with given position and orientation. The boundary conditions and basis functions are chosen to be commensurate with the bulk structures. It is observed that the ordered nature of modulated structures stabilizes the interface, which enables us to obtain optimal interfacial structures...

  18. Computer modeling of liquid crystals

    International Nuclear Information System (INIS)

    Al-Barwani, M.S.

    1999-01-01

    In this thesis, we investigate several aspects of the behaviour of liquid crystal molecules near interfaces using computer simulation. We briefly discuss experiment, theoretical and computer simulation studies of some of the liquid crystal interfaces. We then describe three essentially independent research topics. The first of these concerns extensive simulations of a liquid crystal formed by long flexible molecules. We examined the bulk behaviour of the model and its structure. Studies of a film of smectic liquid crystal surrounded by vapour were also carried out. Extensive simulations were also done for a long-molecule/short-molecule mixture, studies were then carried out to investigate the liquid-vapour interface of the mixture. Next, we report the results of large scale simulations of soft-spherocylinders of two different lengths. We examined the bulk coexistence of the nematic and isotropic phases of the model. Once the bulk coexistence behaviour was known, properties of the nematic-isotropic interface were investigated. This was done by fitting order parameter and density profiles to appropriate mathematical functions and calculating the biaxial order parameter. We briefly discuss the ordering at the interfaces and make attempts to calculate the surface tension. Finally, in our third project, we study the effects of different surface topographies on creating bistable nematic liquid crystal devices. This was carried out using a model based on the discretisation of the free energy on a lattice. We use simulation to find the lowest energy states and investigate if they are degenerate in energy. We also test our model by studying the Frederiks transition and comparing with analytical and other simulation results. (author)

  19. Algorithms and file structures for computational geometry

    International Nuclear Information System (INIS)

    Hinrichs, K.; Nievergelt, J.

    1983-01-01

    Algorithms for solving geometric problems and file structures for storing large amounts of geometric data are of increasing importance in computer graphics and computer-aided design. As examples of recent progress in computational geometry, we explain plane-sweep algorithms, which solve various topological and geometric problems efficiently; and we present the grid file, an adaptable, symmetric multi-key file structure that provides efficient access to multi-dimensional data along any space dimension. (orig.)

  20. Modern Theories of Pelvic Floor Support : A Topical Review of Modern Studies on Structural and Functional Pelvic Floor Support from Medical Imaging, Computational Modeling, and Electromyographic Perspectives.

    Science.gov (United States)

    Peng, Yun; Miller, Brandi D; Boone, Timothy B; Zhang, Yingchun

    2018-02-12

    Weakened pelvic floor support is believed to be the main cause of various pelvic floor disorders. Modern theories of pelvic floor support stress on the structural and functional integrity of multiple structures and their interplay to maintain normal pelvic floor functions. Connective tissues provide passive pelvic floor support while pelvic floor muscles provide active support through voluntary contraction. Advanced modern medical technologies allow us to comprehensively and thoroughly evaluate the interaction of supporting structures and assess both active and passive support functions. The pathophysiology of various pelvic floor disorders associated with pelvic floor weakness is now under scrutiny from the combination of (1) morphological, (2) dynamic (through computational modeling), and (3) neurophysiological perspectives. This topical review aims to update newly emerged studies assessing pelvic floor support function among these three categories. A literature search was performed with emphasis on (1) medical imaging studies that assess pelvic floor muscle architecture, (2) subject-specific computational modeling studies that address new topics such as modeling muscle contractions, and (3) pelvic floor neurophysiology studies that report novel devices or findings such as high-density surface electromyography techniques. We found that recent computational modeling studies are featured with more realistic soft tissue constitutive models (e.g., active muscle contraction) as well as an increasing interest in simulating surgical interventions (e.g., artificial sphincter). Diffusion tensor imaging provides a useful non-invasive tool to characterize pelvic floor muscles at the microstructural level, which can be potentially used to improve the accuracy of the simulation of muscle contraction. Studies using high-density surface electromyography anal and vaginal probes on large patient cohorts have been recently reported. Influences of vaginal delivery on the

  1. Computation by symmetry operations in a structured model of the brain: Recognition of rotational invariance and time reversal

    Science.gov (United States)

    McGrann, John V.; Shaw, Gordon L.; Shenoy, Krishna V.; Leng, Xiaodan; Mathews, Robert B.

    1994-06-01

    Symmetries have long been recognized as a vital component of physical and biological systems. What we propose here is that symmetry operations are an important feature of higher brain function and result from the spatial and temporal modularity of the cortex. These symmetry operations arise naturally in the trion model of the cortex. The trion model is a highly structured mathematical realization of the Mountcastle organizational principle [Mountcastle, in The Mindful Brain (MIT, Cambridge, 1978)] in which the cortical column is the basic neural network of the cortex and is comprised of subunit minicolumns, which are idealized as trions with three levels of firing. A columnar network of a small number of trions has a large repertoire of quasistable, periodic spatial-temporal firing magic patterns (MP's), which can be excited. The MP's are related by specific symmetries: Spatial rotation, parity, ``spin'' reversal, and time reversal as well as other ``global'' symmetry operations in this abstract internal language of the brain. These MP's can be readily enhanced (as well as inherent categories of MP's) by only a small change in connection strengths via a Hebb learning rule. Learning introduces small breaking of the symmetries in the connectivities which enables a symmetry in the patterns to be recognized in the Monte Carlo evolution of the MP's. Examples of the recognition of rotational invariance and of a time-reversed pattern are presented. We propose the possibility of building a logic device from the hardware implementation of a higher level architecture of trion cortical columns.

  2. Second benchmark problem for WIPP structural computations

    International Nuclear Information System (INIS)

    Krieg, R.D.; Morgan, H.S.; Hunter, T.O.

    1980-12-01

    This report describes the second benchmark problem for comparison of the structural codes used in the WIPP project. The first benchmark problem consisted of heated and unheated drifts at a depth of 790 m, whereas this problem considers a shallower level (650 m) more typical of the repository horizon. But more important, the first problem considered a homogeneous salt configuration, whereas this problem considers a configuration with 27 distinct geologic layers, including 10 clay layers - 4 of which are to be modeled as possible slip planes. The inclusion of layering introduces complications in structural and thermal calculations that were not present in the first benchmark problem. These additional complications will be handled differently by the various codes used to compute drift closure rates. This second benchmark problem will assess these codes by evaluating the treatment of these complications

  3. Computer graphics in piping structural engineering

    International Nuclear Information System (INIS)

    Revesz, Z.

    1985-01-01

    Computer graphics in piping structural engineering is gaining in popularity. The large number of systems, the growing complexity of the load cases and structure models require human assimilation of large amounts of data. An effort has been made to enlighten evaluation of numerical data and visualize as much of it as possible, thus eliminating a source of error and accelerating analysis/reporting. The product of this effort is PAID, the Piping Analysis and Interactive Design software. While developing PAID, interest has been focused on the acceleration of the work done mainly by PIPESTRESS. Some installed and tested capabilities of PAID are presented in this paper. Examples are given from the graphic output in report form and the conversation necessary to get such is demonstrated. (orig.)

  4. RFQ modeling computer program

    International Nuclear Information System (INIS)

    Potter, J.M.

    1985-01-01

    The mathematical background for a multiport-network-solving program is described. A method for accurately numerically modeling an arbitrary, continuous, multiport transmission line is discussed. A modification to the transmission-line equations to accommodate multiple rf drives is presented. An improved model for the radio-frequency quadrupole (RFQ) accelerator that corrects previous errors is given. This model permits treating the RFQ as a true eight-port network for simplicity in interpreting the field distribution and ensures that all modes propagate at the same velocity in the high-frequency limit. The flexibility of the multiport model is illustrated by simple modifications to otherwise two-dimensional systems that permit modeling them as linear chains of multiport networks

  5. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    GENERAL I ARTICLE. Computer Based ... universities, and later did system analysis, ... sonal computers (PC) and low cost software packages and tools. They can serve as useful learning experience through student projects. Models are .... Let us consider a numerical example: to calculate the velocity of a trainer aircraft ...

  6. Computational Modeling of Space Physiology

    Science.gov (United States)

    Lewandowski, Beth E.; Griffin, Devon W.

    2016-01-01

    The Digital Astronaut Project (DAP), within NASAs Human Research Program, develops and implements computational modeling for use in the mitigation of human health and performance risks associated with long duration spaceflight. Over the past decade, DAP developed models to provide insights into space flight related changes to the central nervous system, cardiovascular system and the musculoskeletal system. Examples of the models and their applications include biomechanical models applied to advanced exercise device development, bone fracture risk quantification for mission planning, accident investigation, bone health standards development, and occupant protection. The International Space Station (ISS), in its role as a testing ground for long duration spaceflight, has been an important platform for obtaining human spaceflight data. DAP has used preflight, in-flight and post-flight data from short and long duration astronauts for computational model development and validation. Examples include preflight and post-flight bone mineral density data, muscle cross-sectional area, and muscle strength measurements. Results from computational modeling supplement space physiology research by informing experimental design. Using these computational models, DAP personnel can easily identify both important factors associated with a phenomenon and areas where data are lacking. This presentation will provide examples of DAP computational models, the data used in model development and validation, and applications of the model.

  7. Computational modelling in fluid mechanics

    International Nuclear Information System (INIS)

    Hauguel, A.

    1985-01-01

    The modelling of the greatest part of environmental or industrial flow problems gives very similar types of equations. The considerable increase in computing capacity over the last ten years consequently allowed numerical models of growing complexity to be processed. The varied group of computer codes presented are now a complementary tool of experimental facilities to achieve studies in the field of fluid mechanics. Several codes applied in the nuclear field (reactors, cooling towers, exchangers, plumes...) are presented among others [fr

  8. Chaos Modelling with Computers

    Indian Academy of Sciences (India)

    Chaos is one of the major scientific discoveries of our times. In fact many scientists ... But there are other natural phenomena that are not predictable though ... characteristics of chaos. ... The position and velocity are all that are needed to determine the motion of a .... a system of equations that modelled the earth's weather ...

  9. Computer simulations and modeling-assisted ToxR screening in deciphering 3D structures of transmembrane α-helical dimers: ephrin receptor A1

    International Nuclear Information System (INIS)

    Volynsky, P E; Mineeva, E A; Goncharuk, M V; Ermolyuk, Ya S; Arseniev, A S; Efremov, R G

    2010-01-01

    Membrane-spanning segments of numerous proteins (e.g. receptor tyrosine kinases) represent a novel class of pharmacologically important targets, whose activity can be modulated by specially designed artificial peptides, the so-called interceptors. Rational construction of such peptides requires understanding of the main factors driving peptide–peptide association in lipid membranes. Here we present a new method for rapid prediction of the spatial structure of transmembrane (TM) helix–helix complexes. It is based on computer simulations in membrane-like media and subsequent refinement/validation of the results using experimental studies of TM helix dimerization in a bacterial membrane by means of the ToxR system. The approach was applied to TM fragments of the ephrin receptor A1 (EphA1). A set of spatial structures of the dimer was proposed based on Monte Carlo simulations in an implicit membrane followed by molecular dynamics relaxation in an explicit lipid bilayer. The resulting models were employed for rational design of wild-type and mutant genetic constructions for ToxR assays. The computational and the experimental data are self-consistent and provide an unambiguous spatial model of the TM dimer of EphA1. The results of this work can be further used to develop new biologically active 'peptide interceptors' specifically targeting membrane domains of proteins

  10. Multiresolution Computation of Conformal Structures of Surfaces

    Directory of Open Access Journals (Sweden)

    Xianfeng Gu

    2003-10-01

    Full Text Available An efficient multiresolution method to compute global conformal structures of nonzero genus triangle meshes is introduced. The homology, cohomology groups of meshes are computed explicitly, then a basis of harmonic one forms and a basis of holomorphic one forms are constructed. A progressive mesh is generated to represent the original surface at different resolutions. The conformal structure is computed for the coarse level first, then used as the estimation for that of the finer level, by using conjugate gradient method it can be refined to the conformal structure of the finer level.

  11. Computational predictions of zinc oxide hollow structures

    Science.gov (United States)

    Tuoc, Vu Ngoc; Huan, Tran Doan; Thao, Nguyen Thi

    2018-03-01

    Nanoporous materials are emerging as potential candidates for a wide range of technological applications in environment, electronic, and optoelectronics, to name just a few. Within this active research area, experimental works are predominant while theoretical/computational prediction and study of these materials face some intrinsic challenges, one of them is how to predict porous structures. We propose a computationally and technically feasible approach for predicting zinc oxide structures with hollows at the nano scale. The designed zinc oxide hollow structures are studied with computations using the density functional tight binding and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications.

  12. Patient-Specific Computational Modeling

    CERN Document Server

    Peña, Estefanía

    2012-01-01

    This book addresses patient-specific modeling. It integrates computational modeling, experimental procedures, imagine clinical segmentation and mesh generation with the finite element method (FEM) to solve problems in computational biomedicine and bioengineering. Specific areas of interest include cardiovascular problems, ocular and muscular systems and soft tissue modeling. Patient-specific modeling has been the subject of serious research over the last seven years and interest in the area is continually growing and this area is expected to further develop in the near future.

  13. Computer model for ductile fracture

    International Nuclear Information System (INIS)

    Moran, B.; Reaugh, J. E.

    1979-01-01

    A computer model is described for predicting ductile fracture initiation and propagation. The computer fracture model is calibrated by simple and notched round-bar tension tests and a precracked compact tension test. The model is used to predict fracture initiation and propagation in a Charpy specimen and compare the results with experiments. The calibrated model provides a correlation between Charpy V-notch (CVN) fracture energy and any measure of fracture toughness, such as J/sub Ic/. A second simpler empirical correlation was obtained using the energy to initiate fracture in the Charpy specimen rather than total energy CVN, and compared the results with the empirical correlation of Rolfe and Novak

  14. Trust Models in Ubiquitous Computing

    DEFF Research Database (Denmark)

    Nielsen, Mogens; Krukow, Karl; Sassone, Vladimiro

    2008-01-01

    We recapture some of the arguments for trust-based technologies in ubiquitous computing, followed by a brief survey of some of the models of trust that have been introduced in this respect. Based on this, we argue for the need of more formal and foundational trust models.......We recapture some of the arguments for trust-based technologies in ubiquitous computing, followed by a brief survey of some of the models of trust that have been introduced in this respect. Based on this, we argue for the need of more formal and foundational trust models....

  15. Computational structural biology: methods and applications

    National Research Council Canada - National Science Library

    Schwede, Torsten; Peitsch, Manuel Claude

    2008-01-01

    ... sequencing reinforced the observation that structural information is needed to understand the detailed function and mechanism of biological molecules such as enzyme reactions and molecular recognition events. Furthermore, structures are obviously key to the design of molecules with new or improved functions. In this context, computational structural biology...

  16. Improving Students' Understanding of Molecular Structure through Broad-Based Use of Computer Models in the Undergraduate Organic Chemistry Lecture

    Science.gov (United States)

    Springer, Michael T.

    2014-01-01

    Several articles suggest how to incorporate computer models into the organic chemistry laboratory, but relatively few papers discuss how to incorporate these models broadly into the organic chemistry lecture. Previous research has suggested that "manipulating" physical or computer models enhances student understanding; this study…

  17. Notions of similarity for computational biology models

    KAUST Repository

    Waltemath, Dagmar

    2016-03-21

    Computational models used in biology are rapidly increasing in complexity, size, and numbers. To build such large models, researchers need to rely on software tools for model retrieval, model combination, and version control. These tools need to be able to quantify the differences and similarities between computational models. However, depending on the specific application, the notion of similarity may greatly vary. A general notion of model similarity, applicable to various types of models, is still missing. Here, we introduce a general notion of quantitative model similarities, survey the use of existing model comparison methods in model building and management, and discuss potential applications of model comparison. To frame model comparison as a general problem, we describe a theoretical approach to defining and computing similarities based on different model aspects. Potentially relevant aspects of a model comprise its references to biological entities, network structure, mathematical equations and parameters, and dynamic behaviour. Future similarity measures could combine these model aspects in flexible, problem-specific ways in order to mimic users\\' intuition about model similarity, and to support complex model searches in databases.

  18. Notions of similarity for computational biology models

    KAUST Repository

    Waltemath, Dagmar; Henkel, Ron; Hoehndorf, Robert; Kacprowski, Tim; Knuepfer, Christian; Liebermeister, Wolfram

    2016-01-01

    Computational models used in biology are rapidly increasing in complexity, size, and numbers. To build such large models, researchers need to rely on software tools for model retrieval, model combination, and version control. These tools need to be able to quantify the differences and similarities between computational models. However, depending on the specific application, the notion of similarity may greatly vary. A general notion of model similarity, applicable to various types of models, is still missing. Here, we introduce a general notion of quantitative model similarities, survey the use of existing model comparison methods in model building and management, and discuss potential applications of model comparison. To frame model comparison as a general problem, we describe a theoretical approach to defining and computing similarities based on different model aspects. Potentially relevant aspects of a model comprise its references to biological entities, network structure, mathematical equations and parameters, and dynamic behaviour. Future similarity measures could combine these model aspects in flexible, problem-specific ways in order to mimic users' intuition about model similarity, and to support complex model searches in databases.

  19. Material Characterization and Geometric Segmentation of a Composite Structure Using Microfocus X-Ray Computed Tomography Image-Based Finite Element Modeling

    Science.gov (United States)

    Abdul-Aziz, Ali; Roth, D. J.; Cotton, R.; Studor, George F.; Christiansen, Eric; Young, P. C.

    2011-01-01

    This study utilizes microfocus x-ray computed tomography (CT) slice sets to model and characterize the damage locations and sizes in thermal protection system materials that underwent impact testing. ScanIP/FE software is used to visualize and process the slice sets, followed by mesh generation on the segmented volumetric rendering. Then, the local stress fields around several of the damaged regions are calculated for realistic mission profiles that subject the sample to extreme temperature and other severe environmental conditions. The resulting stress fields are used to quantify damage severity and make an assessment as to whether damage that did not penetrate to the base material can still result in catastrophic failure of the structure. It is expected that this study will demonstrate that finite element modeling based on an accurate three-dimensional rendered model from a series of CT slices is an essential tool to quantify the internal macroscopic defects and damage of a complex system made out of thermal protection material. Results obtained showing details of segmented images; three-dimensional volume-rendered models, finite element meshes generated, and the resulting thermomechanical stress state due to impact loading for the material are presented and discussed. Further, this study is conducted to exhibit certain high-caliber capabilities that the nondestructive evaluation (NDE) group at NASA Glenn Research Center can offer to assist in assessing the structural durability of such highly specialized materials so improvements in their performance and capacities to handle harsh operating conditions can be made.

  20. Trust models in ubiquitous computing.

    Science.gov (United States)

    Krukow, Karl; Nielsen, Mogens; Sassone, Vladimiro

    2008-10-28

    We recapture some of the arguments for trust-based technologies in ubiquitous computing, followed by a brief survey of some of the models of trust that have been introduced in this respect. Based on this, we argue for the need of more formal and foundational trust models.

  1. Ch. 33 Modeling: Computational Thermodynamics

    International Nuclear Information System (INIS)

    Besmann, Theodore M.

    2012-01-01

    This chapter considers methods and techniques for computational modeling for nuclear materials with a focus on fuels. The basic concepts for chemical thermodynamics are described and various current models for complex crystalline and liquid phases are illustrated. Also included are descriptions of available databases for use in chemical thermodynamic studies and commercial codes for performing complex equilibrium calculations.

  2. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 6; Issue 3. Computer Based Modelling and Simulation - Modelling Deterministic Systems. N K Srinivasan. General Article Volume 6 Issue 3 March 2001 pp 46-54. Fulltext. Click here to view fulltext PDF. Permanent link:

  3. Structural mode significance using INCA. [Interactive Controls Analysis computer program

    Science.gov (United States)

    Bauer, Frank H.; Downing, John P.; Thorpe, Christopher J.

    1990-01-01

    Structural finite element models are often too large to be used in the design and analysis of control systems. Model reduction techniques must be applied to reduce the structural model to manageable size. In the past, engineers either performed the model order reduction by hand or used distinct computer programs to retrieve the data, to perform the significance analysis and to reduce the order of the model. To expedite this process, the latest version of INCA has been expanded to include an interactive graphical structural mode significance and model order reduction capability.

  4. Computer Modelling of Dynamic Processes

    Directory of Open Access Journals (Sweden)

    B. Rybakin

    2000-10-01

    Full Text Available Results of numerical modeling of dynamic problems are summed in the article up. These problems are characteristic for various areas of human activity, in particular for problem solving in ecology. The following problems are considered in the present work: computer modeling of dynamic effects on elastic-plastic bodies, calculation and determination of performances of gas streams in gas cleaning equipment, modeling of biogas formation processes.

  5. Computation accuracy of flow conditions around a very large floating structure using a multi-layer model. Comparison with experimental results; Taso model ni yoru choogata futai mawari no ryukyo keisan seido ni tsuite. Jikken tono hikaku

    Energy Technology Data Exchange (ETDEWEB)

    Kyotsuka, Y [Kyushu University, Fukuoka (Japan); Omori, H; Nakagawa, H; Kobayashi, M [Mitsui Engineering and Shipbuilding Co. Ltd., Tokyo (Japan)

    1996-04-10

    As one of the environmental problems in sea areas surrounding a very large floating structure (VLFS), change in flow condition is important, and it is one of the factors dominating the prediction of succeeding diffusion and ecosystems. Although a multi-layer model is in wide use for computation of flow condition and diffusion in one inner bay, its applicability should be reexamined because of no consideration of VLFSs. In this study, flow velocity profiles around a barge were then measured through the towing test of a barge in shallow water, and compared with computation results using a multi-layer model. The multi-layer model computed the flow velocity profiles by dividing the flow region to be computed into normal one and that under VLFS, and determined pressures under VLFS by 2-D Poisson`s equation. Slip condition was used as boundary condition at the bottom considering the number of layers under VLFS. Further numerical computation was conducted by 2-D MAC method, in particular, to compare flow around the wake of VLFS with experimental one. Both computation results well agreed with experimental one. 3 refs., 9 figs., 1 tab.

  6. Computational models of complex systems

    CERN Document Server

    Dabbaghian, Vahid

    2014-01-01

    Computational and mathematical models provide us with the opportunities to investigate the complexities of real world problems. They allow us to apply our best analytical methods to define problems in a clearly mathematical manner and exhaustively test our solutions before committing expensive resources. This is made possible by assuming parameter(s) in a bounded environment, allowing for controllable experimentation, not always possible in live scenarios. For example, simulation of computational models allows the testing of theories in a manner that is both fundamentally deductive and experimental in nature. The main ingredients for such research ideas come from multiple disciplines and the importance of interdisciplinary research is well recognized by the scientific community. This book provides a window to the novel endeavours of the research communities to present their works by highlighting the value of computational modelling as a research tool when investigating complex systems. We hope that the reader...

  7. Soil structure characterized using computed tomographic images

    Science.gov (United States)

    Zhanqi Cheng; Stephen H. Anderson; Clark J. Gantzer; J. W. Van Sambeek

    2003-01-01

    Fractal analysis of soil structure is a relatively new method for quantifying the effects of management systems on soil properties and quality. The objective of this work was to explore several methods of studying images to describe and quantify structure of soils under forest management. This research uses computed tomography and a topological method called Multiple...

  8. Synthesis of Efficient Structures for Concurrent Computation.

    Science.gov (United States)

    1983-10-01

    formal presentation of these techniques, called virtualisation and aggregation, can be found n [King-83$. 113.2 Census Functions Trees perform broadcast... Functions .. .. .. .. ... .... ... ... .... ... ... ....... 6 4 User-Assisted Aggregation .. .. .. .. ... ... ... .... ... .. .......... 6 5 Parallel...6. Simple Parallel Structure for Broadcasting .. .. .. .. .. . ... .. . .. . .... 4 Figure 7. Internal Structure of a Prefix Computation Network

  9. Data Structures in Classical and Quantum Computing

    NARCIS (Netherlands)

    M.J. Fillinger (Max)

    2013-01-01

    textabstractThis survey summarizes several results about quantum computing related to (mostly static) data structures. First, we describe classical data structures for the set membership and the predecessor search problems: Perfect Hash tables for set membership by Fredman, Koml\\'{o}s and

  10. Computer modelling system of the chemical composition and treatment parameters influence on mechanical properties of structural steels

    OpenAIRE

    L.A. Dobrzański; R. Honysz

    2009-01-01

    Purpose: This paper presents Neuro-Lab. It is an authorship programme, which use algorithms of artificial intelligence for structural steels mechanical properties estimation.Design/methodology/approach: On the basis of chemical composition, parameters of heat and mechanical treatment and elements of geometrical shape and size this programme has the ability to calculate the mechanical properties of examined steel and introduce them as raw numeric data or in graphic as influence charts. Possibl...

  11. Hybrid computer modelling in plasma physics

    International Nuclear Information System (INIS)

    Hromadka, J; Ibehej, T; Hrach, R

    2016-01-01

    Our contribution is devoted to development of hybrid modelling techniques. We investigate sheath structures in the vicinity of solids immersed in low temperature argon plasma of different pressures by means of particle and fluid computer models. We discuss the differences in results obtained by these methods and try to propose a way to improve the results of fluid models in the low pressure area. There is a possibility to employ Chapman-Enskog method to find appropriate closure relations of fluid equations in a case when particle distribution function is not Maxwellian. We try to follow this way to enhance fluid model and to use it in hybrid plasma model further. (paper)

  12. Computer Profiling Based Model for Investigation

    OpenAIRE

    Neeraj Choudhary; Nikhil Kumar Singh; Parmalik Singh

    2011-01-01

    Computer profiling is used for computer forensic analysis, and proposes and elaborates on a novel model for use in computer profiling, the computer profiling object model. The computer profiling object model is an information model which models a computer as objects with various attributes and inter-relationships. These together provide the information necessary for a human investigator or an automated reasoning engine to make judgments as to the probable usage and evidentiary value of a comp...

  13. Modeling inputs to computer models used in risk assessment

    International Nuclear Information System (INIS)

    Iman, R.L.

    1987-01-01

    Computer models for various risk assessment applications are closely scrutinized both from the standpoint of questioning the correctness of the underlying mathematical model with respect to the process it is attempting to model and from the standpoint of verifying that the computer model correctly implements the underlying mathematical model. A process that receives less scrutiny, but is nonetheless of equal importance, concerns the individual and joint modeling of the inputs. This modeling effort clearly has a great impact on the credibility of results. Model characteristics are reviewed in this paper that have a direct bearing on the model input process and reasons are given for using probabilities-based modeling with the inputs. The authors also present ways to model distributions for individual inputs and multivariate input structures when dependence and other constraints may be present

  14. PRODUCT STRUCTURE DIGITAL MODEL

    Directory of Open Access Journals (Sweden)

    V.M. Sineglazov

    2005-02-01

    Full Text Available  Research results of representation of product structure made by means of CADDS5 computer-aided design (CAD system, Product Data Management Optegra (PDM system and Product Life Cycle Management Wind-chill system (PLM, are examined in this work. Analysis of structure component development and its storage in various systems is carried out. Algorithms of structure transformation required for correct representation of the structure are considered. Management analysis of electronic mockup presentation of the product structure is carried out for Windchill system.

  15. Characterization of macropore structure of Malan loess in NW China based on 3D pipe models constructed by using computed tomography technology

    Science.gov (United States)

    Li, Yanrong; He, Shengdi; Deng, Xiaohong; Xu, Yongxin

    2018-04-01

    Malan loess is a grayish yellow or brownish yellow, clastic, highly porous and brittle late Quaternary sediment formed by the accumulation of windblown dust. The present-day pore structure of Malan loess is crucial for understanding the loessification process in history, loess strengths and mechanical behavior. This study employed a modern computed tomography (CT) device to scan Malan loess samples, which were obtained from the east part of the Loess Plateau of China. A sophisticated and efficient workflow for processing the CT images and constructing 3D pore models was established by selecting and programming relevant mathematical algorithms in MATLAB, such as the maximum entropy method, medial axis method, and node recognition algorithm. Individual pipes within the Malan loess were identified and constructed by partitioning and recombining links in the 3D pore model. The macropore structure of Malan loess was then depicted using quantitative parameters. The parameters derived from 2D images of CT scanning included equivalent radius, length and aspect ratio of pores, porosity, and pore distribution entropy, whereas those derived from the constructed 3D structure models included porosity, coordination number, node density, pipe radius, length, length density, dip angle, and dip direction. The analysis of these parameters revealed that Malan loess is a strongly anisotropic geomaterial with a dense and complex network of pores and pipes. The pores discovered on horizontal images, perpendicular to the vertical direction, were round and relatively uniform in shape and size and evenly distributed, whereas the pores discovered on vertical images varied in shape and size and were distributed in clusters. The pores showed good connectivity in vertical direction and formed vertically aligned pipes but displayed weak connectivity in horizontal directions. The pipes in vertical direction were thick, long, and straight compared with those in horizontal directions. These

  16. Getting computer models to communicate

    International Nuclear Information System (INIS)

    Caremoli, Ch.; Erhard, P.

    1999-01-01

    Today's computers have the processing power to deliver detailed and global simulations of complex industrial processes such as the operation of a nuclear reactor core. So should we be producing new, global numerical models to take full advantage of this new-found power? If so, it would be a long-term job. There is, however, another solution; to couple the existing validated numerical models together so that they work as one. (authors)

  17. Computational Modeling in Liver Surgery

    Directory of Open Access Journals (Sweden)

    Bruno Christ

    2017-11-01

    Full Text Available The need for extended liver resection is increasing due to the growing incidence of liver tumors in aging societies. Individualized surgical planning is the key for identifying the optimal resection strategy and to minimize the risk of postoperative liver failure and tumor recurrence. Current computational tools provide virtual planning of liver resection by taking into account the spatial relationship between the tumor and the hepatic vascular trees, as well as the size of the future liver remnant. However, size and function of the liver are not necessarily equivalent. Hence, determining the future liver volume might misestimate the future liver function, especially in cases of hepatic comorbidities such as hepatic steatosis. A systems medicine approach could be applied, including biological, medical, and surgical aspects, by integrating all available anatomical and functional information of the individual patient. Such an approach holds promise for better prediction of postoperative liver function and hence improved risk assessment. This review provides an overview of mathematical models related to the liver and its function and explores their potential relevance for computational liver surgery. We first summarize key facts of hepatic anatomy, physiology, and pathology relevant for hepatic surgery, followed by a description of the computational tools currently used in liver surgical planning. Then we present selected state-of-the-art computational liver models potentially useful to support liver surgery. Finally, we discuss the main challenges that will need to be addressed when developing advanced computational planning tools in the context of liver surgery.

  18. Dynamic term structure models

    DEFF Research Database (Denmark)

    Andreasen, Martin Møller; Meldrum, Andrew

    This paper studies whether dynamic term structure models for US nominal bond yields should enforce the zero lower bound by a quadratic policy rate or a shadow rate specification. We address the question by estimating quadratic term structure models (QTSMs) and shadow rate models with at most four...

  19. Structured brain computing and its learning

    International Nuclear Information System (INIS)

    Ae, Tadashi; Araki, Hiroyuki; Sakai, Keiichi

    1999-01-01

    We have proposed a two-level architecture for brain computing, where two levels are introduced for processing of meta-symbol. At level 1 a conventional pattern recognition is performed, where neural computation is included, and its output gives the meta-symbol which is a symbol enlarged from a symbol to a kind of pattern. At Level 2 an algorithm acquisition is made by using a machine for abstract states. We are also developing the VLSI chips at each level for SBC (Structured Brain Computer) Ver.1.0

  20. Computing the Partition Function for Kinetically Trapped RNA Secondary Structures

    Science.gov (United States)

    Lorenz, William A.; Clote, Peter

    2011-01-01

    An RNA secondary structure is locally optimal if there is no lower energy structure that can be obtained by the addition or removal of a single base pair, where energy is defined according to the widely accepted Turner nearest neighbor model. Locally optimal structures form kinetic traps, since any evolution away from a locally optimal structure must involve energetically unfavorable folding steps. Here, we present a novel, efficient algorithm to compute the partition function over all locally optimal secondary structures of a given RNA sequence. Our software, RNAlocopt runs in time and space. Additionally, RNAlocopt samples a user-specified number of structures from the Boltzmann subensemble of all locally optimal structures. We apply RNAlocopt to show that (1) the number of locally optimal structures is far fewer than the total number of structures – indeed, the number of locally optimal structures approximately equal to the square root of the number of all structures, (2) the structural diversity of this subensemble may be either similar to or quite different from the structural diversity of the entire Boltzmann ensemble, a situation that depends on the type of input RNA, (3) the (modified) maximum expected accuracy structure, computed by taking into account base pairing frequencies of locally optimal structures, is a more accurate prediction of the native structure than other current thermodynamics-based methods. The software RNAlocopt constitutes a technical breakthrough in our study of the folding landscape for RNA secondary structures. For the first time, locally optimal structures (kinetic traps in the Turner energy model) can be rapidly generated for long RNA sequences, previously impossible with methods that involved exhaustive enumeration. Use of locally optimal structure leads to state-of-the-art secondary structure prediction, as benchmarked against methods involving the computation of minimum free energy and of maximum expected accuracy. Web server

  1. Computing the partition function for kinetically trapped RNA secondary structures.

    Directory of Open Access Journals (Sweden)

    William A Lorenz

    Full Text Available An RNA secondary structure is locally optimal if there is no lower energy structure that can be obtained by the addition or removal of a single base pair, where energy is defined according to the widely accepted Turner nearest neighbor model. Locally optimal structures form kinetic traps, since any evolution away from a locally optimal structure must involve energetically unfavorable folding steps. Here, we present a novel, efficient algorithm to compute the partition function over all locally optimal secondary structures of a given RNA sequence. Our software, RNAlocopt runs in O(n3 time and O(n2 space. Additionally, RNAlocopt samples a user-specified number of structures from the Boltzmann subensemble of all locally optimal structures. We apply RNAlocopt to show that (1 the number of locally optimal structures is far fewer than the total number of structures--indeed, the number of locally optimal structures approximately equal to the square root of the number of all structures, (2 the structural diversity of this subensemble may be either similar to or quite different from the structural diversity of the entire Boltzmann ensemble, a situation that depends on the type of input RNA, (3 the (modified maximum expected accuracy structure, computed by taking into account base pairing frequencies of locally optimal structures, is a more accurate prediction of the native structure than other current thermodynamics-based methods. The software RNAlocopt constitutes a technical breakthrough in our study of the folding landscape for RNA secondary structures. For the first time, locally optimal structures (kinetic traps in the Turner energy model can be rapidly generated for long RNA sequences, previously impossible with methods that involved exhaustive enumeration. Use of locally optimal structure leads to state-of-the-art secondary structure prediction, as benchmarked against methods involving the computation of minimum free energy and of maximum expected

  2. Computational algebraic geometry of epidemic models

    Science.gov (United States)

    Rodríguez Vega, Martín.

    2014-06-01

    Computational Algebraic Geometry is applied to the analysis of various epidemic models for Schistosomiasis and Dengue, both, for the case without control measures and for the case where control measures are applied. The models were analyzed using the mathematical software Maple. Explicitly the analysis is performed using Groebner basis, Hilbert dimension and Hilbert polynomials. These computational tools are included automatically in Maple. Each of these models is represented by a system of ordinary differential equations, and for each model the basic reproductive number (R0) is calculated. The effects of the control measures are observed by the changes in the algebraic structure of R0, the changes in Groebner basis, the changes in Hilbert dimension, and the changes in Hilbert polynomials. It is hoped that the results obtained in this paper become of importance for designing control measures against the epidemic diseases described. For future researches it is proposed the use of algebraic epidemiology to analyze models for airborne and waterborne diseases.

  3. Development of a Computer Application to Simulate Porous Structures

    Directory of Open Access Journals (Sweden)

    S.C. Reis

    2002-09-01

    Full Text Available Geometric modeling is an important tool to evaluate structural parameters as well as to follow the application of stereological relationships. The obtention, visualization and analysis of volumetric images of the structure of materials, using computational geometric modeling, facilitates the determination of structural parameters of difficult experimental access, such as topological and morphological parameters. In this work, we developed a geometrical model implemented by computer software that simulates random pore structures. The number of nodes, number of branches (connections between nodes and the number of isolated parts, are obtained. Also, the connectivity (C is obtained from this application. Using a list of elements, nodes and branches, generated by the software, in AutoCAD® command line format, the obtained structure can be viewed and analyzed.

  4. Parallel computing in enterprise modeling.

    Energy Technology Data Exchange (ETDEWEB)

    Goldsby, Michael E.; Armstrong, Robert C.; Shneider, Max S.; Vanderveen, Keith; Ray, Jaideep; Heath, Zach; Allan, Benjamin A.

    2008-08-01

    This report presents the results of our efforts to apply high-performance computing to entity-based simulations with a multi-use plugin for parallel computing. We use the term 'Entity-based simulation' to describe a class of simulation which includes both discrete event simulation and agent based simulation. What simulations of this class share, and what differs from more traditional models, is that the result sought is emergent from a large number of contributing entities. Logistic, economic and social simulations are members of this class where things or people are organized or self-organize to produce a solution. Entity-based problems never have an a priori ergodic principle that will greatly simplify calculations. Because the results of entity-based simulations can only be realized at scale, scalable computing is de rigueur for large problems. Having said that, the absence of a spatial organizing principal makes the decomposition of the problem onto processors problematic. In addition, practitioners in this domain commonly use the Java programming language which presents its own problems in a high-performance setting. The plugin we have developed, called the Parallel Particle Data Model, overcomes both of these obstacles and is now being used by two Sandia frameworks: the Decision Analysis Center, and the Seldon social simulation facility. While the ability to engage U.S.-sized problems is now available to the Decision Analysis Center, this plugin is central to the success of Seldon. Because Seldon relies on computationally intensive cognitive sub-models, this work is necessary to achieve the scale necessary for realistic results. With the recent upheavals in the financial markets, and the inscrutability of terrorist activity, this simulation domain will likely need a capability with ever greater fidelity. High-performance computing will play an important part in enabling that greater fidelity.

  5. Cosmic logic: a computational model

    International Nuclear Information System (INIS)

    Vanchurin, Vitaly

    2016-01-01

    We initiate a formal study of logical inferences in context of the measure problem in cosmology or what we call cosmic logic. We describe a simple computational model of cosmic logic suitable for analysis of, for example, discretized cosmological systems. The construction is based on a particular model of computation, developed by Alan Turing, with cosmic observers (CO), cosmic measures (CM) and cosmic symmetries (CS) described by Turing machines. CO machines always start with a blank tape and CM machines take CO's Turing number (also known as description number or Gödel number) as input and output the corresponding probability. Similarly, CS machines take CO's Turing number as input, but output either one if the CO machines are in the same equivalence class or zero otherwise. We argue that CS machines are more fundamental than CM machines and, thus, should be used as building blocks in constructing CM machines. We prove the non-computability of a CS machine which discriminates between two classes of CO machines: mortal that halts in finite time and immortal that runs forever. In context of eternal inflation this result implies that it is impossible to construct CM machines to compute probabilities on the set of all CO machines using cut-off prescriptions. The cut-off measures can still be used if the set is reduced to include only machines which halt after a finite and predetermined number of steps

  6. Minimal models of multidimensional computations.

    Directory of Open Access Journals (Sweden)

    Jeffrey D Fitzgerald

    2011-03-01

    Full Text Available The multidimensional computations performed by many biological systems are often characterized with limited information about the correlations between inputs and outputs. Given this limitation, our approach is to construct the maximum noise entropy response function of the system, leading to a closed-form and minimally biased model consistent with a given set of constraints on the input/output moments; the result is equivalent to conditional random field models from machine learning. For systems with binary outputs, such as neurons encoding sensory stimuli, the maximum noise entropy models are logistic functions whose arguments depend on the constraints. A constraint on the average output turns the binary maximum noise entropy models into minimum mutual information models, allowing for the calculation of the information content of the constraints and an information theoretic characterization of the system's computations. We use this approach to analyze the nonlinear input/output functions in macaque retina and thalamus; although these systems have been previously shown to be responsive to two input dimensions, the functional form of the response function in this reduced space had not been unambiguously identified. A second order model based on the logistic function is found to be both necessary and sufficient to accurately describe the neural responses to naturalistic stimuli, accounting for an average of 93% of the mutual information with a small number of parameters. Thus, despite the fact that the stimulus is highly non-Gaussian, the vast majority of the information in the neural responses is related to first and second order correlations. Our results suggest a principled and unbiased way to model multidimensional computations and determine the statistics of the inputs that are being encoded in the outputs.

  7. PSPP: a protein structure prediction pipeline for computing clusters.

    Directory of Open Access Journals (Sweden)

    Michael S Lee

    2009-07-01

    Full Text Available Protein structures are critical for understanding the mechanisms of biological systems and, subsequently, for drug and vaccine design. Unfortunately, protein sequence data exceed structural data by a factor of more than 200 to 1. This gap can be partially filled by using computational protein structure prediction. While structure prediction Web servers are a notable option, they often restrict the number of sequence queries and/or provide a limited set of prediction methodologies. Therefore, we present a standalone protein structure prediction software package suitable for high-throughput structural genomic applications that performs all three classes of prediction methodologies: comparative modeling, fold recognition, and ab initio. This software can be deployed on a user's own high-performance computing cluster.The pipeline consists of a Perl core that integrates more than 20 individual software packages and databases, most of which are freely available from other research laboratories. The query protein sequences are first divided into domains either by domain boundary recognition or Bayesian statistics. The structures of the individual domains are then predicted using template-based modeling or ab initio modeling. The predicted models are scored with a statistical potential and an all-atom force field. The top-scoring ab initio models are annotated by structural comparison against the Structural Classification of Proteins (SCOP fold database. Furthermore, secondary structure, solvent accessibility, transmembrane helices, and structural disorder are predicted. The results are generated in text, tab-delimited, and hypertext markup language (HTML formats. So far, the pipeline has been used to study viral and bacterial proteomes.The standalone pipeline that we introduce here, unlike protein structure prediction Web servers, allows users to devote their own computing assets to process a potentially unlimited number of queries as well as perform

  8. High-performance computing in accelerating structure design and analysis

    International Nuclear Information System (INIS)

    Li Zenghai; Folwell, Nathan; Ge Lixin; Guetz, Adam; Ivanov, Valentin; Kowalski, Marc; Lee, Lie-Quan; Ng, Cho-Kuen; Schussman, Greg; Stingelin, Lukas; Uplenchwar, Ravindra; Wolf, Michael; Xiao, Liling; Ko, Kwok

    2006-01-01

    Future high-energy accelerators such as the Next Linear Collider (NLC) will accelerate multi-bunch beams of high current and low emittance to obtain high luminosity, which put stringent requirements on the accelerating structures for efficiency and beam stability. While numerical modeling has been quite standard in accelerator R and D, designing the NLC accelerating structure required a new simulation capability because of the geometric complexity and level of accuracy involved. Under the US DOE Advanced Computing initiatives (first the Grand Challenge and now SciDAC), SLAC has developed a suite of electromagnetic codes based on unstructured grids and utilizing high-performance computing to provide an advanced tool for modeling structures at accuracies and scales previously not possible. This paper will discuss the code development and computational science research (e.g. domain decomposition, scalable eigensolvers, adaptive mesh refinement) that have enabled the large-scale simulations needed for meeting the computational challenges posed by the NLC as well as projects such as the PEP-II and RIA. Numerical results will be presented to show how high-performance computing has made a qualitative improvement in accelerator structure modeling for these accelerators, either at the component level (single cell optimization), or on the scale of an entire structure (beam heating and long-range wakefields)

  9. Computational Models of Rock Failure

    Science.gov (United States)

    May, Dave A.; Spiegelman, Marc

    2017-04-01

    Practitioners in computational geodynamics, as per many other branches of applied science, typically do not analyse the underlying PDE's being solved in order to establish the existence or uniqueness of solutions. Rather, such proofs are left to the mathematicians, and all too frequently these results lag far behind (in time) the applied research being conducted, are often unintelligible to the non-specialist, are buried in journals applied scientists simply do not read, or simply have not been proven. As practitioners, we are by definition pragmatic. Thus, rather than first analysing our PDE's, we first attempt to find approximate solutions by throwing all our computational methods and machinery at the given problem and hoping for the best. Typically this approach leads to a satisfactory outcome. Usually it is only if the numerical solutions "look odd" that we start delving deeper into the math. In this presentation I summarise our findings in relation to using pressure dependent (Drucker-Prager type) flow laws in a simplified model of continental extension in which the material is assumed to be an incompressible, highly viscous fluid. Such assumptions represent the current mainstream adopted in computational studies of mantle and lithosphere deformation within our community. In short, we conclude that for the parameter range of cohesion and friction angle relevant to studying rocks, the incompressibility constraint combined with a Drucker-Prager flow law can result in problems which have no solution. This is proven by a 1D analytic model and convincingly demonstrated by 2D numerical simulations. To date, we do not have a robust "fix" for this fundamental problem. The intent of this submission is to highlight the importance of simple analytic models, highlight some of the dangers / risks of interpreting numerical solutions without understanding the properties of the PDE we solved, and lastly to stimulate discussions to develop an improved computational model of

  10. Computational hemodynamics theory, modelling and applications

    CERN Document Server

    Tu, Jiyuan; Wong, Kelvin Kian Loong

    2015-01-01

    This book discusses geometric and mathematical models that can be used to study fluid and structural mechanics in the cardiovascular system.  Where traditional research methodologies in the human cardiovascular system are challenging due to its invasive nature, several recent advances in medical imaging and computational fluid and solid mechanics modelling now provide new and exciting research opportunities. This emerging field of study is multi-disciplinary, involving numerical methods, computational science, fluid and structural mechanics, and biomedical engineering. Certainly any new student or researcher in this field may feel overwhelmed by the wide range of disciplines that need to be understood. This unique book is one of the first to bring together knowledge from multiple disciplines, providing a starting point to each of the individual disciplines involved, attempting to ease the steep learning curve. This book presents elementary knowledge on the physiology of the cardiovascular system; basic knowl...

  11. Three-dimensional protein structure prediction: Methods and computational strategies.

    Science.gov (United States)

    Dorn, Márcio; E Silva, Mariel Barbachan; Buriol, Luciana S; Lamb, Luis C

    2014-10-12

    A long standing problem in structural bioinformatics is to determine the three-dimensional (3-D) structure of a protein when only a sequence of amino acid residues is given. Many computational methodologies and algorithms have been proposed as a solution to the 3-D Protein Structure Prediction (3-D-PSP) problem. These methods can be divided in four main classes: (a) first principle methods without database information; (b) first principle methods with database information; (c) fold recognition and threading methods; and (d) comparative modeling methods and sequence alignment strategies. Deterministic computational techniques, optimization techniques, data mining and machine learning approaches are typically used in the construction of computational solutions for the PSP problem. Our main goal with this work is to review the methods and computational strategies that are currently used in 3-D protein prediction. Copyright © 2014 Elsevier Ltd. All rights reserved.

  12. Computer architecture evaluation for structural dynamics computations: Project summary

    Science.gov (United States)

    Standley, Hilda M.

    1989-01-01

    The intent of the proposed effort is the examination of the impact of the elements of parallel architectures on the performance realized in a parallel computation. To this end, three major projects are developed: a language for the expression of high level parallelism, a statistical technique for the synthesis of multicomputer interconnection networks based upon performance prediction, and a queueing model for the analysis of shared memory hierarchies.

  13. Towards a Tool for Computer Supported Structuring of Products

    DEFF Research Database (Denmark)

    Hansen, Claus Thorp

    1997-01-01

    . However, a product possesses not only a component structure but also various organ structures which are superimposed on the component structure. The organ structures carry behaviour and make the product suited for its life phases.Our long-term research goal is to develop a computer-based system...... that is capable of supporting synthesis activities in engineering design, and thereby also support handling of various organ structures. Such a system must contain a product model, in which it is possible to describe and manipulate both various organ structures and the component structure.In this paper we focus...... on the relationships between organ structures and the component structure. By an analysis of an existing product it is shown that a component may contribute to more than one organ. A set of organ structures is identified and their influence on the component strucute is illustrated....

  14. RNA secondary structure prediction using soft computing.

    Science.gov (United States)

    Ray, Shubhra Sankar; Pal, Sankar K

    2013-01-01

    Prediction of RNA structure is invaluable in creating new drugs and understanding genetic diseases. Several deterministic algorithms and soft computing-based techniques have been developed for more than a decade to determine the structure from a known RNA sequence. Soft computing gained importance with the need to get approximate solutions for RNA sequences by considering the issues related with kinetic effects, cotranscriptional folding, and estimation of certain energy parameters. A brief description of some of the soft computing-based techniques, developed for RNA secondary structure prediction, is presented along with their relevance. The basic concepts of RNA and its different structural elements like helix, bulge, hairpin loop, internal loop, and multiloop are described. These are followed by different methodologies, employing genetic algorithms, artificial neural networks, and fuzzy logic. The role of various metaheuristics, like simulated annealing, particle swarm optimization, ant colony optimization, and tabu search is also discussed. A relative comparison among different techniques, in predicting 12 known RNA secondary structures, is presented, as an example. Future challenging issues are then mentioned.

  15. Business model elements impacting cloud computing adoption

    DEFF Research Database (Denmark)

    Bogataj, Kristina; Pucihar, Andreja; Sudzina, Frantisek

    The paper presents a proposed research framework for identification of business model elements impacting Cloud Computing Adoption. We provide a definition of main Cloud Computing characteristics, discuss previous findings on factors impacting Cloud Computing Adoption, and investigate technology a...

  16. Computational Modeling in Tissue Engineering

    CERN Document Server

    2013-01-01

    One of the major challenges in tissue engineering is the translation of biological knowledge on complex cell and tissue behavior into a predictive and robust engineering process. Mastering this complexity is an essential step towards clinical applications of tissue engineering. This volume discusses computational modeling tools that allow studying the biological complexity in a more quantitative way. More specifically, computational tools can help in:  (i) quantifying and optimizing the tissue engineering product, e.g. by adapting scaffold design to optimize micro-environmental signals or by adapting selection criteria to improve homogeneity of the selected cell population; (ii) quantifying and optimizing the tissue engineering process, e.g. by adapting bioreactor design to improve quality and quantity of the final product; and (iii) assessing the influence of the in vivo environment on the behavior of the tissue engineering product, e.g. by investigating vascular ingrowth. The book presents examples of each...

  17. Parallel structures in human and computer memory

    Science.gov (United States)

    Kanerva, Pentti

    1986-08-01

    If we think of our experiences as being recorded continuously on film, then human memory can be compared to a film library that is indexed by the contents of the film strips stored in it. Moreover, approximate retrieval cues suffice to retrieve information stored in this library: We recognize a familiar person in a fuzzy photograph or a familiar tune played on a strange instrument. This paper is about how to construct a computer memory that would allow a computer to recognize patterns and to recall sequences the way humans do. Such a memory is remarkably similar in structure to a conventional computer memory and also to the neural circuits in the cortex of the cerebellum of the human brain. The paper concludes that the frame problem of artificial intelligence could be solved by the use of such a memory if we were able to encode information about the world properly.

  18. Metallic glasses: structural models

    International Nuclear Information System (INIS)

    Nassif, E.

    1984-01-01

    The aim of this work is to give a summary of the attempts made up to the present in order to discribe by structural models the atomic arrangement in metallic glasses, showing also why the structure factors and atomic distribution functions cannot be always experimentally determined with a reasonable accuracy. (M.W.O.) [pt

  19. International Conference on Computational Intelligence, Cyber Security, and Computational Models

    CERN Document Server

    Ramasamy, Vijayalakshmi; Sheen, Shina; Veeramani, C; Bonato, Anthony; Batten, Lynn

    2016-01-01

    This book aims at promoting high-quality research by researchers and practitioners from academia and industry at the International Conference on Computational Intelligence, Cyber Security, and Computational Models ICC3 2015 organized by PSG College of Technology, Coimbatore, India during December 17 – 19, 2015. This book enriches with innovations in broad areas of research like computational modeling, computational intelligence and cyber security. These emerging inter disciplinary research areas have helped to solve multifaceted problems and gained lot of attention in recent years. This encompasses theory and applications, to provide design, analysis and modeling of the aforementioned key areas.

  20. A Structural Model of Algebra Achievement: Computational Fluency and Spatial Visualisation as Mediators of the Effect of Working Memory on Algebra Achievement

    Science.gov (United States)

    Tolar, Tammy Daun; Lederberg, Amy R.; Fletcher, Jack M.

    2009-01-01

    The goal of this study was to develop and evaluate a structural model of the relations among cognitive abilities and arithmetic skills and college students' algebra achievement. The model of algebra achievement was compared to a model of performance on the Scholastic Assessment in Mathematics (SAT-M) to determine whether the pattern of relations…

  1. Automated Protein Structure Modeling with SWISS-MODEL Workspace and the Protein Model Portal

    OpenAIRE

    Bordoli, Lorenza; Schwede, Torsten

    2012-01-01

    Comparative protein structure modeling is a computational approach to build three-dimensional structural models for proteins using experimental structures of related protein family members as templates. Regular blind assessments of modeling accuracy have demonstrated that comparative protein structure modeling is currently the most reliable technique to model protein structures. Homology models are often sufficiently accurate to substitute for experimental structures in a wide variety of appl...

  2. Structural Equation Model Trees

    Science.gov (United States)

    Brandmaier, Andreas M.; von Oertzen, Timo; McArdle, John J.; Lindenberger, Ulman

    2013-01-01

    In the behavioral and social sciences, structural equation models (SEMs) have become widely accepted as a modeling tool for the relation between latent and observed variables. SEMs can be seen as a unification of several multivariate analysis techniques. SEM Trees combine the strengths of SEMs and the decision tree paradigm by building tree…

  3. Computer models for economic and silvicultural decisions

    Science.gov (United States)

    Rosalie J. Ingram

    1989-01-01

    Computer systems can help simplify decisionmaking to manage forest ecosystems. We now have computer models to help make forest management decisions by predicting changes associated with a particular management action. Models also help you evaluate alternatives. To be effective, the computer models must be reliable and appropriate for your situation.

  4. Structure functions from chiral soliton models

    International Nuclear Information System (INIS)

    Weigel, H.; Reinhardt, H.; Gamberg, L.

    1997-01-01

    We study nucleon structure functions within the bosonized Nambu-Jona-Lasinio (NJL) model where the nucleon emerges as a chiral soliton. We discuss the model predictions on the Gottfried sum rule for electron-nucleon scattering. A comparison with a low-scale parametrization shows that the model reproduces the gross features of the empirical structure functions. We also compute the leading twist contributions of the polarized structure functions g 1 and g 2 in this model. We compare the model predictions on these structure functions with data from the E143 experiment by GLAP evolving them from the scale characteristic for the NJL-model to the scale of the data

  5. Tree-Structured Digital Organisms Model

    Science.gov (United States)

    Suzuki, Teruhiko; Nobesawa, Shiho; Tahara, Ikuo

    Tierra and Avida are well-known models of digital organisms. They describe a life process as a sequence of computation codes. A linear sequence model may not be the only way to describe a digital organism, though it is very simple for a computer-based model. Thus we propose a new digital organism model based on a tree structure, which is rather similar to the generic programming. With our model, a life process is a combination of various functions, as if life in the real world is. This implies that our model can easily describe the hierarchical structure of life, and it can simulate evolutionary computation through mutual interaction of functions. We verified our model by simulations that our model can be regarded as a digital organism model according to its definitions. Our model even succeeded in creating species such as viruses and parasites.

  6. Soil structure changes evaluated with computed tomography

    International Nuclear Information System (INIS)

    Pires, Luiz Fernando

    2010-01-01

    The objective of this work was to evaluate in millimetric scale changes in soil bulk density and porosity, using the gamma-ray computed tomography in soil samples with disturbed structure due to wetting and drying (W-D) cycles. Soil samples with 98.1 cm 3 were sieved using a 2 mm mesh and homogeneously packed in PVC cylinders. Soil samples were submitted to 1, 2, and 3 W-D cycles. Control samples were not submitted to W-D cycles. After repetitions of W-D cycles, soil sample porosity decreased and soil layers became denser. Computed tomography allowed a continuous analysis of soil bulk density and also soil porosity along millimetric (0.08 cm) layers, what cannot be provided by traditional methods used in soil physics. (author)

  7. Integrative structure modeling with the Integrative Modeling Platform.

    Science.gov (United States)

    Webb, Benjamin; Viswanath, Shruthi; Bonomi, Massimiliano; Pellarin, Riccardo; Greenberg, Charles H; Saltzberg, Daniel; Sali, Andrej

    2018-01-01

    Building models of a biological system that are consistent with the myriad data available is one of the key challenges in biology. Modeling the structure and dynamics of macromolecular assemblies, for example, can give insights into how biological systems work, evolved, might be controlled, and even designed. Integrative structure modeling casts the building of structural models as a computational optimization problem, for which information about the assembly is encoded into a scoring function that evaluates candidate models. Here, we describe our open source software suite for integrative structure modeling, Integrative Modeling Platform (https://integrativemodeling.org), and demonstrate its use. © 2017 The Protein Society.

  8. Computer Modeling of Human Delta Opioid Receptor

    Directory of Open Access Journals (Sweden)

    Tatyana Dzimbova

    2013-04-01

    Full Text Available The development of selective agonists of δ-opioid receptor as well as the model of interaction of ligands with this receptor is the subjects of increased interest. In the absence of crystal structures of opioid receptors, 3D homology models with different templates have been reported in the literature. The problem is that these models are not available for widespread use. The aims of our study are: (1 to choose within recently published crystallographic structures templates for homology modeling of the human δ-opioid receptor (DOR; (2 to evaluate the models with different computational tools; and (3 to precise the most reliable model basing on correlation between docking data and in vitro bioassay results. The enkephalin analogues, as ligands used in this study, were previously synthesized by our group and their biological activity was evaluated. Several models of DOR were generated using different templates. All these models were evaluated by PROCHECK and MolProbity and relationship between docking data and in vitro results was determined. The best correlations received for the tested models of DOR were found between efficacy (erel of the compounds, calculated from in vitro experiments and Fitness scoring function from docking studies. New model of DOR was generated and evaluated by different approaches. This model has good GA341 value (0.99 from MODELLER, good values from PROCHECK (92.6% of most favored regions and MolProbity (99.5% of favored regions. Scoring function correlates (Pearson r = -0.7368, p-value = 0.0097 with erel of a series of enkephalin analogues, calculated from in vitro experiments. So, this investigation allows suggesting a reliable model of DOR. Newly generated model of DOR receptor could be used further for in silico experiments and it will give possibility for faster and more correct design of selective and effective ligands for δ-opioid receptor.

  9. Scaling strength distributions in quasi-brittle materials from micro-to macro-scales: A computational approach to modeling Nature-inspired structural ceramics

    International Nuclear Information System (INIS)

    Genet, Martin; Couegnat, Guillaume; Tomsia, Antoni P.; Ritchie, Robert O.

    2014-01-01

    This paper presents an approach to predict the strength distribution of quasi-brittle materials across multiple length-scales, with emphasis on Nature-inspired ceramic structures. It permits the computation of the failure probability of any structure under any mechanical load, solely based on considerations of the microstructure and its failure properties by naturally incorporating the statistical and size-dependent aspects of failure. We overcome the intrinsic limitations of single periodic unit-based approaches by computing the successive failures of the material components and associated stress redistributions on arbitrary numbers of periodic units. For large size samples, the microscopic cells are replaced by a homogenized continuum with equivalent stochastic and damaged constitutive behavior. After establishing the predictive capabilities of the method, and illustrating its potential relevance to several engineering problems, we employ it in the study of the shape and scaling of strength distributions across differing length-scales for a particular quasi-brittle system. We find that the strength distributions display a Weibull form for samples of size approaching the periodic unit; however, these distributions become closer to normal with further increase in sample size before finally reverting to a Weibull form for macroscopic sized samples. In terms of scaling, we find that the weakest link scaling applies only to microscopic, and not macroscopic scale, samples. These findings are discussed in relation to failure patterns computed at different size-scales. (authors)

  10. Computational Tools for RF Structure Design

    CERN Document Server

    Jensen, E

    2004-01-01

    The Finite Differences Method and the Finite Element Method are the two principally employed numerical methods in modern RF field simulation programs. The basic ideas behind these methods are explained, with regard to available simulation programs. We then go through a list of characteristic parameters of RF structures, explaining how they can be calculated using these tools. With the help of these parameters, we introduce the frequency-domain and the time-domain calculations, leading to impedances and wake-fields, respectively. Subsequently, we present some readily available computer programs, which are in use for RF structure design, stressing their distinctive features and limitations. One final example benchmarks the precision of different codes for calculating the eigenfrequency and Q of a simple cavity resonator.

  11. Toward a computational model of hemostasis

    Science.gov (United States)

    Leiderman, Karin; Danes, Nicholas; Schoeman, Rogier; Neeves, Keith

    2017-11-01

    Hemostasis is the process by which a blood clot forms to prevent bleeding at a site of injury. The formation time, size and structure of a clot depends on the local hemodynamics and the nature of the injury. Our group has previously developed computational models to study intravascular clot formation, a process confined to the interior of a single vessel. Here we present the first stage of an experimentally-validated, computational model of extravascular clot formation (hemostasis) in which blood through a single vessel initially escapes through a hole in the vessel wall and out a separate injury channel. This stage of the model consists of a system of partial differential equations that describe platelet aggregation and hemodynamics, solved via the finite element method. We also present results from the analogous, in vitro, microfluidic model. In both models, formation of a blood clot occludes the injury channel and stops flow from escaping while blood in the main vessel retains its fluidity. We discuss the different biochemical and hemodynamic effects on clot formation using distinct geometries representing intra- and extravascular injuries.

  12. SBIR PHASE I FINAL REPORT: Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

    Energy Technology Data Exchange (ETDEWEB)

    Brust, Frederick W. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States); Punch, Edward F. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States); Kurth, Elizabeth A. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States); Kennedy, James C. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States)

    2013-12-02

    fabrication costs. VFT currently is tied to a commercial solver which makes it prohibitively expensive for use by SMEs, as there is a significant licensing cost for the solver - over and above for the relatively minimal cost for VFT. Emc2 developed this software code over a number of years in close cooperation with CAT (Peoria, IL), who currently uses this code exclusively for worldwide fabrication, product design and development activities. The use of VFT has allowed CAT to move directly from design to product fabrication and helped eliminate (to a large extent) new product prototyping and subsequent testing. Additionally, CAT has been able to eliminate/reduce costly one-of-a-kind appliances used to reduce distortion effects due to fabrication. In this context, SMEs can realize the same kind of improved product quality and reduced cost through adoption of the adapted version of VFT for design and subsequent manufacture of new products. Emc2's DOE SBIR Phase I effort successfully adapted VFT so that SMEs have access to this sophisticated and proven methodology that is quick, accurate and cost effective and available on-demand to address weld-simulation and fabrication problems prior to manufacture. The open source code, WARP3D, a high performance finite element code mainly used in fracture and damage assessment of structures, was modified so that computational weld problems can be solved efficiently on multiple processors and threads with VFT. The thermal solver for VFT, based on a series of closed form solution approximations, was enhanced for solution on multiple processors greatly increasing overall speed. In addition, the graphical user interface (GUI) has been tailored to integrate these solutions with WARP3D. The GUI is used to define all the weld pass descriptions, number of passes, material properties, consumable properties, weld speed, etc. for the structure to be modeled. The GUI was improved to make it user-friendly for engineers that are not experts in finite

  13. Computed structure of small benzene clusters

    NARCIS (Netherlands)

    van de Waal, B.W.

    1986-01-01

    The structures of small benzene clusters (C6H6)n, n = 2–7, have been calculated employing potential-energy minimization with respect to molecular translational and rotational coordinates, using exp-6-1 non-bonded atom-atom potential functions. The influence of the adopted point-charge model is

  14. Parametric structural modeling of insect wings

    International Nuclear Information System (INIS)

    Mengesha, T E; Vallance, R R; Barraja, M; Mittal, R

    2009-01-01

    Insects produce thrust and lift forces via coupled fluid-structure interactions that bend and twist their compliant wings during flapping cycles. Insight into this fluid-structure interaction is achieved with numerical modeling techniques such as coupled finite element analysis and computational fluid dynamics, but these methods require accurate and validated structural models of insect wings. Structural models of insect wings depend principally on the shape, dimensions and material properties of the veins and membrane cells. This paper describes a method for parametric modeling of wing geometry using digital images and demonstrates the use of the geometric models in constructing three-dimensional finite element (FE) models and simple reduced-order models. The FE models are more complete and accurate than previously reported models since they accurately represent the topology of the vein network, as well as the shape and dimensions of the veins and membrane cells. The methods are demonstrated by developing a parametric structural model of a cicada forewing.

  15. Structure and modeling of turbulence

    International Nuclear Information System (INIS)

    Novikov, E.A.

    1995-01-01

    The open-quotes vortex stringsclose quotes scale l s ∼ LRe -3/10 (L-external scale, Re - Reynolds number) is suggested as a grid scale for the large-eddy simulation. Various aspects of the structure of turbulence and subgrid modeling are described in terms of conditional averaging, Markov processes with dependent increments and infinitely divisible distributions. The major request from the energy, naval, aerospace and environmental engineering communities to the theory of turbulence is to reduce the enormous number of degrees of freedom in turbulent flows to a level manageable by computer simulations. The vast majority of these degrees of freedom is in the small-scale motion. The study of the structure of turbulence provides a basis for subgrid-scale (SGS) models, which are necessary for the large-eddy simulations (LES)

  16. Computational Material Modeling of Hydrated Cement Paste Calcium Silicate Hydrate (C-S-H) Chemistry Structure - Influence of Magnesium Exchange on Mechanical Stiffness: C-S-H Jennite

    Science.gov (United States)

    2015-04-27

    MODELING OF C-S-H Material chemistry level modeling following the principles and techniques commonly grouped under Computational Material Science is...Henmi, C. and Kusachi, I. Monoclinic tobermorite from fuka, bitchu-cho, Okoyama Perfecture. Japan J. Min. Petr. Econ . Geol. (1989)84:374-379. [22...31] Liu, Y. et al. First principles study of the stability and mechanical properties of MC (M=Ti, V, Zr, Nb, Hf and Ta) compounds. Journal of Alloys and Compounds. (2014) 582:500-504. 10

  17. Modeling of soil-water-structure interaction

    DEFF Research Database (Denmark)

    Tang, Tian

    as the developed nonlinear soil displacements and stresses under monotonic and cyclic loading. With the FVM nonlinear coupled soil models as a basis, multiphysics modeling of wave-seabed-structure interaction is carried out. The computations are done in an open source code environment, OpenFOAM, where FVM models...

  18. Disciplines, models, and computers: the path to computational quantum chemistry.

    Science.gov (United States)

    Lenhard, Johannes

    2014-12-01

    Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

  19. Computational biomechanics for medicine imaging, modeling and computing

    CERN Document Server

    Doyle, Barry; Wittek, Adam; Nielsen, Poul; Miller, Karol

    2016-01-01

    The Computational Biomechanics for Medicine titles provide an opportunity for specialists in computational biomechanics to present their latest methodologies and advancements. This volume comprises eighteen of the newest approaches and applications of computational biomechanics, from researchers in Australia, New Zealand, USA, UK, Switzerland, Scotland, France and Russia. Some of the interesting topics discussed are: tailored computational models; traumatic brain injury; soft-tissue mechanics; medical image analysis; and clinically-relevant simulations. One of the greatest challenges facing the computational engineering community is to extend the success of computational mechanics to fields outside traditional engineering, in particular to biology, the biomedical sciences, and medicine. We hope the research presented within this book series will contribute to overcoming this grand challenge.

  20. Computer modelling of defect structure and rare earth doping in LiCaAlF sub 6 and LiSrAlF sub 6

    CERN Document Server

    Amaral, J B; Valerio, M E G; Jackson, R A

    2003-01-01

    This paper describes a computational study of the mixed metal fluorides LiCaAlF sub 6 and LiSrAlF sub 6 , which have potential technological applications when doped with a range of elements, especially those from the rare earth series. Potentials are derived to represent the structure and properties of the undoped materials, then defect properties are calculated, and finally solution energies for rare earth elements are calculated, enabling preferred dopant sites and charge compensation mechanisms to be predicted.

  1. Computer modeling of the gyrocon

    International Nuclear Information System (INIS)

    Tallerico, P.J.; Rankin, J.E.

    1979-01-01

    A gyrocon computer model is discussed in which the electron beam is followed from the gun output to the collector region. The initial beam may be selected either as a uniform circular beam or may be taken from the output of an electron gun simulated by the program of William Herrmannsfeldt. The fully relativistic equations of motion are then integrated numerically to follow the beam successively through a drift tunnel, a cylindrical rf beam deflection cavity, a combination drift space and magnetic bender region, and an output rf cavity. The parameters for each region are variable input data from a control file. The program calculates power losses in the cavity wall, power required by beam loading, power transferred from the beam to the output cavity fields, and electronic and overall efficiency. Space-charge effects are approximated if selected. Graphical displays of beam motions are produced. We discuss the Los Alamos Scientific Laboratory (LASL) prototype design as an example of code usage. The design shows a gyrocon of about two-thirds megawatt output at 450 MHz with up to 86% overall efficiency

  2. The Fermilab central computing facility architectural model

    International Nuclear Information System (INIS)

    Nicholls, J.

    1989-01-01

    The goal of the current Central Computing Upgrade at Fermilab is to create a computing environment that maximizes total productivity, particularly for high energy physics analysis. The Computing Department and the Next Computer Acquisition Committee decided upon a model which includes five components: an interactive front-end, a Large-Scale Scientific Computer (LSSC, a mainframe computing engine), a microprocessor farm system, a file server, and workstations. With the exception of the file server, all segments of this model are currently in production: a VAX/VMS cluster interactive front-end, an Amdahl VM Computing engine, ACP farms, and (primarily) VMS workstations. This paper will discuss the implementation of the Fermilab Central Computing Facility Architectural Model. Implications for Code Management in such a heterogeneous environment, including issues such as modularity and centrality, will be considered. Special emphasis will be placed on connectivity and communications between the front-end, LSSC, and workstations, as practiced at Fermilab. (orig.)

  3. The Fermilab Central Computing Facility architectural model

    International Nuclear Information System (INIS)

    Nicholls, J.

    1989-05-01

    The goal of the current Central Computing Upgrade at Fermilab is to create a computing environment that maximizes total productivity, particularly for high energy physics analysis. The Computing Department and the Next Computer Acquisition Committee decided upon a model which includes five components: an interactive front end, a Large-Scale Scientific Computer (LSSC, a mainframe computing engine), a microprocessor farm system, a file server, and workstations. With the exception of the file server, all segments of this model are currently in production: a VAX/VMS Cluster interactive front end, an Amdahl VM computing engine, ACP farms, and (primarily) VMS workstations. This presentation will discuss the implementation of the Fermilab Central Computing Facility Architectural Model. Implications for Code Management in such a heterogeneous environment, including issues such as modularity and centrality, will be considered. Special emphasis will be placed on connectivity and communications between the front-end, LSSC, and workstations, as practiced at Fermilab. 2 figs

  4. Computer - based modeling in extract sciences research -III ...

    African Journals Online (AJOL)

    Molecular modeling techniques have been of great applicability in the study of the biological sciences and other exact science fields like agriculture, mathematics, computer science and the like. In this write up, a list of computer programs for predicting, for instance, the structure of proteins has been provided. Discussions on ...

  5. Quantum vertex model for reversible classical computing.

    Science.gov (United States)

    Chamon, C; Mucciolo, E R; Ruckenstein, A E; Yang, Z-C

    2017-05-12

    Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching solution even for easy problems known to be solvable in polynomial time. Here we map universal reversible classical computations onto a planar vertex model that exhibits no bulk classical thermodynamic phase transition, independent of the computational circuit. Within our approach the solution of the computation is encoded in the ground state of the vertex model and its complexity is reflected in the dynamics of the relaxation of the system to its ground state. We use thermal annealing with and without 'learning' to explore typical computational problems. We also construct a mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating an approach to reversible classical computation based on state-of-the-art implementations of quantum annealing.

  6. Modeling Computer Virus and Its Dynamics

    Directory of Open Access Journals (Sweden)

    Mei Peng

    2013-01-01

    Full Text Available Based on that the computer will be infected by infected computer and exposed computer, and some of the computers which are in suscepitible status and exposed status can get immunity by antivirus ability, a novel coumputer virus model is established. The dynamic behaviors of this model are investigated. First, the basic reproduction number R0, which is a threshold of the computer virus spreading in internet, is determined. Second, this model has a virus-free equilibrium P0, which means that the infected part of the computer disappears, and the virus dies out, and P0 is a globally asymptotically stable equilibrium if R01 then this model has only one viral equilibrium P*, which means that the computer persists at a constant endemic level, and P* is also globally asymptotically stable. Finally, some numerical examples are given to demonstrate the analytical results.

  7. ECONGAS - model structure

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-12-31

    This report documents a numerical simulation model of the natural gas market in Germany, France, the Netherlands and Belgium. It is a part of a project called ``Internationalization and structural change in the gas market`` aiming to enhance the understanding of the factors behind the current and upcoming changes in the European gas market, especially the downstream part of the gas chain. The model takes European border prices of gas as given, adds transmission and distribution cost and profit margins as well as gas taxes to calculate gas prices. The model includes demand sub-models for households, chemical industry, other industry, the commercial sector and electricity generation. Demand responses to price changes are assumed to take time, and the long run effects are significantly larger than the short run effects. For the household sector and the electricity sector, the dynamics are modeled by distinguishing between energy use in the old and new capital stock. In addition to prices and the activity level (GDP), the model includes the extension of the gas network as a potentially important variable in explaining the development of gas demand. The properties of numerical simulation models are often described by dynamic multipliers, which describe the behaviour of important variables when key explanatory variables are changed. At the end, the report shows the results of a model experiment where the costs in transmission and distribution were reduced. 6 refs., 9 figs., 1 tab.

  8. ECONGAS - model structure

    International Nuclear Information System (INIS)

    1997-01-01

    This report documents a numerical simulation model of the natural gas market in Germany, France, the Netherlands and Belgium. It is a part of a project called ''Internationalization and structural change in the gas market'' aiming to enhance the understanding of the factors behind the current and upcoming changes in the European gas market, especially the downstream part of the gas chain. The model takes European border prices of gas as given, adds transmission and distribution cost and profit margins as well as gas taxes to calculate gas prices. The model includes demand sub-models for households, chemical industry, other industry, the commercial sector and electricity generation. Demand responses to price changes are assumed to take time, and the long run effects are significantly larger than the short run effects. For the household sector and the electricity sector, the dynamics are modeled by distinguishing between energy use in the old and new capital stock. In addition to prices and the activity level (GDP), the model includes the extension of the gas network as a potentially important variable in explaining the development of gas demand. The properties of numerical simulation models are often described by dynamic multipliers, which describe the behaviour of important variables when key explanatory variables are changed. At the end, the report shows the results of a model experiment where the costs in transmission and distribution were reduced. 6 refs., 9 figs., 1 tab

  9. Logic and algebraic structures in quantum computing

    CERN Document Server

    Eskandarian, Ali; Harizanov, Valentina S

    2016-01-01

    Arising from a special session held at the 2010 North American Annual Meeting of the Association for Symbolic Logic, this volume is an international cross-disciplinary collaboration with contributions from leading experts exploring connections across their respective fields. Themes range from philosophical examination of the foundations of physics and quantum logic, to exploitations of the methods and structures of operator theory, category theory, and knot theory in an effort to gain insight into the fundamental questions in quantum theory and logic. The book will appeal to researchers and students working in related fields, including logicians, mathematicians, computer scientists, and physicists. A brief introduction provides essential background on quantum mechanics and category theory, which, together with a thematic selection of articles, may also serve as the basic material for a graduate course or seminar.

  10. Computational nuclear structure: Challenges, rewards, and prospects

    International Nuclear Information System (INIS)

    Dean, D.J.

    1997-12-01

    The shell model Monte Carlo technique (SMMC) transforms the traditional nuclear shell model problem into a path-integral over auxiliary fields. Applications of the method to studies of various properties of fp-shell nuclei, including Gamow-Teller strengths and distributions, are reviewed. Part of the future of nuclear structure physics lies in the study of nuclei far from beta-stability. The author discusses preliminary work on proton deficient Xe isotopes, and on neutron rich nuclei in the sd-Jp shells

  11. The IceCube Computing Infrastructure Model

    CERN Multimedia

    CERN. Geneva

    2012-01-01

    Besides the big LHC experiments a number of mid-size experiments is coming online which need to define new computing models to meet the demands on processing and storage requirements of those experiments. We present the hybrid computing model of IceCube which leverages GRID models with a more flexible direct user model as an example of a possible solution. In IceCube a central datacenter at UW-Madison servers as Tier-0 with a single Tier-1 datacenter at DESY Zeuthen. We describe the setup of the IceCube computing infrastructure and report on our experience in successfully provisioning the IceCube computing needs.

  12. Computational nanophotonics modeling and applications

    CERN Document Server

    Musa, Sarhan M

    2013-01-01

    This reference offers tools for engineers, scientists, biologists, and others working with the computational techniques of nanophotonics. It introduces the key concepts of computational methods in a manner that is easily digestible for newcomers to the field. The book also examines future applications of nanophotonics in the technical industry and covers new developments and interdisciplinary research in engineering, science, and medicine. It provides an overview of the key computational nanophotonics and describes the technologies with an emphasis on how they work and their key benefits.

  13. Pervasive Computing and Prosopopoietic Modelling

    DEFF Research Database (Denmark)

    Michelsen, Anders Ib

    2011-01-01

    the mid-20th century of a paradoxical distinction/complicity between the technical organisation of computed function and the human Being, in the sense of creative action upon such function. This paradoxical distinction/complicity promotes a chiastic (Merleau-Ponty) relationship of extension of one......This article treats the philosophical underpinnings of the notions of ubiquity and pervasive computing from a historical perspective. The current focus on these notions reflects the ever increasing impact of new media and the underlying complexity of computed function in the broad sense of ICT...... that have spread vertiginiously since Mark Weiser coined the term ‘pervasive’, e.g., digitalised sensoring, monitoring, effectuation, intelligence, and display. Whereas Weiser’s original perspective may seem fulfilled since computing is everywhere, in his and Seely Brown’s (1997) terms, ‘invisible...

  14. Computational mesh generation for vascular structures with deformable surfaces

    International Nuclear Information System (INIS)

    Putter, S. de; Laffargue, F.; Breeuwer, M.; Vosse, F.N. van de; Gerritsen, F.A.; Philips Medical Systems, Best

    2006-01-01

    Computational blood flow and vessel wall mechanics simulations for vascular structures are becoming an important research tool for patient-specific surgical planning and intervention. An important step in the modelling process for patient-specific simulations is the creation of the computational mesh based on the segmented geometry. Most known solutions either require a large amount of manual processing or lead to a substantial difference between the segmented object and the actual computational domain. We have developed a chain of algorithms that lead to a closely related implementation of image segmentation with deformable models and 3D mesh generation. The resulting processing chain is very robust and leads both to an accurate geometrical representation of the vascular structure as well as high quality computational meshes. The chain of algorithms has been tested on a wide variety of shapes. A benchmark comparison of our mesh generation application with five other available meshing applications clearly indicates that the new approach outperforms the existing methods in the majority of cases. (orig.)

  15. Improved computation method in residual life estimation of structural components

    Directory of Open Access Journals (Sweden)

    Maksimović Stevan M.

    2013-01-01

    Full Text Available This work considers the numerical computation methods and procedures for the fatigue crack growth predicting of cracked notched structural components. Computation method is based on fatigue life prediction using the strain energy density approach. Based on the strain energy density (SED theory, a fatigue crack growth model is developed to predict the lifetime of fatigue crack growth for single or mixed mode cracks. The model is based on an equation expressed in terms of low cycle fatigue parameters. Attention is focused on crack growth analysis of structural components under variable amplitude loads. Crack growth is largely influenced by the effect of the plastic zone at the front of the crack. To obtain efficient computation model plasticity-induced crack closure phenomenon is considered during fatigue crack growth. The use of the strain energy density method is efficient for fatigue crack growth prediction under cyclic loading in damaged structural components. Strain energy density method is easy for engineering applications since it does not require any additional determination of fatigue parameters (those would need to be separately determined for fatigue crack propagation phase, and low cyclic fatigue parameters are used instead. Accurate determination of fatigue crack closure has been a complex task for years. The influence of this phenomenon can be considered by means of experimental and numerical methods. Both of these models are considered. Finite element analysis (FEA has been shown to be a powerful and useful tool1,6 to analyze crack growth and crack closure effects. Computation results are compared with available experimental results. [Projekat Ministarstva nauke Republike Srbije, br. OI 174001

  16. Climate Ocean Modeling on Parallel Computers

    Science.gov (United States)

    Wang, P.; Cheng, B. N.; Chao, Y.

    1998-01-01

    Ocean modeling plays an important role in both understanding the current climatic conditions and predicting future climate change. However, modeling the ocean circulation at various spatial and temporal scales is a very challenging computational task.

  17. Computational Intelligence. Mortality Models for the Actuary

    NARCIS (Netherlands)

    Willemse, W.J.

    2001-01-01

    This thesis applies computational intelligence to the field of actuarial (insurance) science. In particular, this thesis deals with life insurance where mortality modelling is important. Actuaries use ancient models (mortality laws) from the nineteenth century, for example Gompertz' and Makeham's

  18. Applications of computer modeling to fusion research

    International Nuclear Information System (INIS)

    Dawson, J.M.

    1989-01-01

    Progress achieved during this report period is presented on the following topics: Development and application of gyrokinetic particle codes to tokamak transport, development of techniques to take advantage of parallel computers; model dynamo and bootstrap current drive; and in general maintain our broad-based program in basic plasma physics and computer modeling

  19. Large Scale Computations in Air Pollution Modelling

    DEFF Research Database (Denmark)

    Zlatev, Z.; Brandt, J.; Builtjes, P. J. H.

    Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...

  20. Student Computer Use: Its Organizational Structure and Institutional Support.

    Science.gov (United States)

    Juska, Arunas; Paris, Arthur E.

    1993-01-01

    Examines the structure of undergraduate computing at a large private university, including patterns of use, impact of computer ownership and gender, and the bureaucratic structure in which usage is embedded. The profile of computer use uncovered in a survey is compared with reports offered by the institution and the trade press. (10 references)…

  1. Integrated multiscale modeling of molecular computing devices

    International Nuclear Information System (INIS)

    Cummings, Peter T; Leng Yongsheng

    2005-01-01

    Molecular electronics, in which single organic molecules are designed to perform the functions of transistors, diodes, switches and other circuit elements used in current siliconbased microelecronics, is drawing wide interest as a potential replacement technology for conventional silicon-based lithographically etched microelectronic devices. In addition to their nanoscopic scale, the additional advantage of molecular electronics devices compared to silicon-based lithographically etched devices is the promise of being able to produce them cheaply on an industrial scale using wet chemistry methods (i.e., self-assembly from solution). The design of molecular electronics devices, and the processes to make them on an industrial scale, will require a thorough theoretical understanding of the molecular and higher level processes involved. Hence, the development of modeling techniques for molecular electronics devices is a high priority from both a basic science point of view (to understand the experimental studies in this field) and from an applied nanotechnology (manufacturing) point of view. Modeling molecular electronics devices requires computational methods at all length scales - electronic structure methods for calculating electron transport through organic molecules bonded to inorganic surfaces, molecular simulation methods for determining the structure of self-assembled films of organic molecules on inorganic surfaces, mesoscale methods to understand and predict the formation of mesoscale patterns on surfaces (including interconnect architecture), and macroscopic scale methods (including finite element methods) for simulating the behavior of molecular electronic circuit elements in a larger integrated device. Here we describe a large Department of Energy project involving six universities and one national laboratory aimed at developing integrated multiscale methods for modeling molecular electronics devices. The project is funded equally by the Office of Basic

  2. Computer Aided Continuous Time Stochastic Process Modelling

    DEFF Research Database (Denmark)

    Kristensen, N.R.; Madsen, Henrik; Jørgensen, Sten Bay

    2001-01-01

    A grey-box approach to process modelling that combines deterministic and stochastic modelling is advocated for identification of models for model-based control of batch and semi-batch processes. A computer-aided tool designed for supporting decision-making within the corresponding modelling cycle...

  3. Computational methods in sequence and structure prediction

    Science.gov (United States)

    Lang, Caiyi

    This dissertation is organized into two parts. In the first part, we will discuss three computational methods for cis-regulatory element recognition in three different gene regulatory networks as the following: (a) Using a comprehensive "Phylogenetic Footprinting Comparison" method, we will investigate the promoter sequence structures of three enzymes (PAL, CHS and DFR) that catalyze sequential steps in the pathway from phenylalanine to anthocyanins in plants. Our result shows there exists a putative cis-regulatory element "AC(C/G)TAC(C)" in the upstream of these enzyme genes. We propose this cis-regulatory element to be responsible for the genetic regulation of these three enzymes and this element, might also be the binding site for MYB class transcription factor PAP1. (b) We will investigate the role of the Arabidopsis gene glutamate receptor 1.1 (AtGLR1.1) in C and N metabolism by utilizing the microarray data we obtained from AtGLR1.1 deficient lines (antiAtGLR1.1). We focus our investigation on the putatively co-regulated transcript profile of 876 genes we have collected in antiAtGLR1.1 lines. By (a) scanning the occurrence of several groups of known abscisic acid (ABA) related cisregulatory elements in the upstream regions of 876 Arabidopsis genes; and (b) exhaustive scanning of all possible 6-10 bps motif occurrence in the upstream regions of the same set of genes, we are able to make a quantative estimation on the enrichment level of each of the cis-regulatory element candidates. We finally conclude that one specific cis-regulatory element group, called "ABRE" elements, are statistically highly enriched within the 876-gene group as compared to their occurrence within the genome. (c) We will introduce a new general purpose algorithm, called "fuzzy REDUCE1", which we have developed recently for automated cis-regulatory element identification. In the second part, we will discuss our newly devised protein design framework. With this framework we have developed

  4. Method of generating a computer readable model

    DEFF Research Database (Denmark)

    2008-01-01

    A method of generating a computer readable model of a geometrical object constructed from a plurality of interconnectable construction elements, wherein each construction element has a number of connection elements for connecting the construction element with another construction element. The met......A method of generating a computer readable model of a geometrical object constructed from a plurality of interconnectable construction elements, wherein each construction element has a number of connection elements for connecting the construction element with another construction element....... The method comprises encoding a first and a second one of the construction elements as corresponding data structures, each representing the connection elements of the corresponding construction element, and each of the connection elements having associated with it a predetermined connection type. The method...... further comprises determining a first connection element of the first construction element and a second connection element of the second construction element located in a predetermined proximity of each other; and retrieving connectivity information of the corresponding connection types of the first...

  5. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    where x increases from zero to N, the saturation value. Box 1. Matrix Meth- ... such as Laplace transforms and non-linear differential equa- tions with .... atomic bomb project in the. US in the early ... his work on game theory and computers.

  6. Structural system identification: Structural dynamics model validation

    Energy Technology Data Exchange (ETDEWEB)

    Red-Horse, J.R.

    1997-04-01

    Structural system identification is concerned with the development of systematic procedures and tools for developing predictive analytical models based on a physical structure`s dynamic response characteristics. It is a multidisciplinary process that involves the ability (1) to define high fidelity physics-based analysis models, (2) to acquire accurate test-derived information for physical specimens using diagnostic experiments, (3) to validate the numerical simulation model by reconciling differences that inevitably exist between the analysis model and the experimental data, and (4) to quantify uncertainties in the final system models and subsequent numerical simulations. The goal of this project was to develop structural system identification techniques and software suitable for both research and production applications in code and model validation.

  7. Modelling of data uncertainties on hybrid computers

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, Anke (ed.)

    2016-06-15

    The codes d{sup 3}f and r{sup 3}t are well established for modelling density-driven flow and nuclide transport in the far field of repositories for hazardous material in deep geological formations. They are applicable in porous media as well as in fractured rock or mudstone, for modelling salt- and heat transport as well as a free groundwater surface. Development of the basic framework of d{sup 3}f and r{sup 3}t had begun more than 20 years ago. Since that time significant advancements took place in the requirements for safety assessment as well as for computer hardware development. The period of safety assessment for a repository of high-level radioactive waste was extended to 1 million years, and the complexity of the models is steadily growing. Concurrently, the demands on accuracy increase. Additionally, model and parameter uncertainties become more and more important for an increased understanding of prediction reliability. All this leads to a growing demand for computational power that requires a considerable software speed-up. An effective way to achieve this is the use of modern, hybrid computer architectures which requires basically the set-up of new data structures and a corresponding code revision but offers a potential speed-up by several orders of magnitude. The original codes d{sup 3}f and r{sup 3}t were applications of the software platform UG /BAS 94/ whose development had begun in the early nineteennineties. However, UG had recently been advanced to the C++ based, substantially revised version UG4 /VOG 13/. To benefit also in the future from state-of-the-art numerical algorithms and to use hybrid computer architectures, the codes d{sup 3}f and r{sup 3}t were transferred to this new code platform. Making use of the fact that coupling between different sets of equations is natively supported in UG4, d{sup 3}f and r{sup 3}t were combined to one conjoint code d{sup 3}f++. A direct estimation of uncertainties for complex groundwater flow models with the

  8. Parallel algorithms and archtectures for computational structural mechanics

    Science.gov (United States)

    Patrick, Merrell; Ma, Shing; Mahajan, Umesh

    1989-01-01

    The determination of the fundamental (lowest) natural vibration frequencies and associated mode shapes is a key step used to uncover and correct potential failures or problem areas in most complex structures. However, the computation time taken by finite element codes to evaluate these natural frequencies is significant, often the most computationally intensive part of structural analysis calculations. There is continuing need to reduce this computation time. This study addresses this need by developing methods for parallel computation.

  9. Automated protein structure modeling with SWISS-MODEL Workspace and the Protein Model Portal.

    Science.gov (United States)

    Bordoli, Lorenza; Schwede, Torsten

    2012-01-01

    Comparative protein structure modeling is a computational approach to build three-dimensional structural models for proteins using experimental structures of related protein family members as templates. Regular blind assessments of modeling accuracy have demonstrated that comparative protein structure modeling is currently the most reliable technique to model protein structures. Homology models are often sufficiently accurate to substitute for experimental structures in a wide variety of applications. Since the usefulness of a model for specific application is determined by its accuracy, model quality estimation is an essential component of protein structure prediction. Comparative protein modeling has become a routine approach in many areas of life science research since fully automated modeling systems allow also nonexperts to build reliable models. In this chapter, we describe practical approaches for automated protein structure modeling with SWISS-MODEL Workspace and the Protein Model Portal.

  10. Preliminary Phase Field Computational Model Development

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yulan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Hu, Shenyang Y. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Xu, Ke [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Suter, Jonathan D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); McCloy, John S. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Johnson, Bradley R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Ramuhalli, Pradeep [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2014-12-15

    This interim report presents progress towards the development of meso-scale models of magnetic behavior that incorporate microstructural information. Modeling magnetic signatures in irradiated materials with complex microstructures (such as structural steels) is a significant challenge. The complexity is addressed incrementally, using the monocrystalline Fe (i.e., ferrite) film as model systems to develop and validate initial models, followed by polycrystalline Fe films, and by more complicated and representative alloys. In addition, the modeling incrementally addresses inclusion of other major phases (e.g., martensite, austenite), minor magnetic phases (e.g., carbides, FeCr precipitates), and minor nonmagnetic phases (e.g., Cu precipitates, voids). The focus of the magnetic modeling is on phase-field models. The models are based on the numerical solution to the Landau-Lifshitz-Gilbert equation. From the computational standpoint, phase-field modeling allows the simulation of large enough systems that relevant defect structures and their effects on functional properties like magnetism can be simulated. To date, two phase-field models have been generated in support of this work. First, a bulk iron model with periodic boundary conditions was generated as a proof-of-concept to investigate major loop effects of single versus polycrystalline bulk iron and effects of single non-magnetic defects. More recently, to support the experimental program herein using iron thin films, a new model was generated that uses finite boundary conditions representing surfaces and edges. This model has provided key insights into the domain structures observed in magnetic force microscopy (MFM) measurements. Simulation results for single crystal thin-film iron indicate the feasibility of the model for determining magnetic domain wall thickness and mobility in an externally applied field. Because the phase-field model dimensions are limited relative to the size of most specimens used in

  11. Computer-Aided Design of RNA Origami Structures.

    Science.gov (United States)

    Sparvath, Steffen L; Geary, Cody W; Andersen, Ebbe S

    2017-01-01

    RNA nanostructures can be used as scaffolds to organize, combine, and control molecular functionalities, with great potential for applications in nanomedicine and synthetic biology. The single-stranded RNA origami method allows RNA nanostructures to be folded as they are transcribed by the RNA polymerase. RNA origami structures provide a stable framework that can be decorated with functional RNA elements such as riboswitches, ribozymes, interaction sites, and aptamers for binding small molecules or protein targets. The rich library of RNA structural and functional elements combined with the possibility to attach proteins through aptamer-based binding creates virtually limitless possibilities for constructing advanced RNA-based nanodevices.In this chapter we provide a detailed protocol for the single-stranded RNA origami design method using a simple 2-helix tall structure as an example. The first step involves 3D modeling of a double-crossover between two RNA double helices, followed by decoration with tertiary motifs. The second step deals with the construction of a 2D blueprint describing the secondary structure and sequence constraints that serves as the input for computer programs. In the third step, computer programs are used to design RNA sequences that are compatible with the structure, and the resulting outputs are evaluated and converted into DNA sequences to order.

  12. Computer-Aided Modelling Methods and Tools

    DEFF Research Database (Denmark)

    Cameron, Ian; Gani, Rafiqul

    2011-01-01

    The development of models for a range of applications requires methods and tools. In many cases a reference model is required that allows the generation of application specific models that are fit for purpose. There are a range of computer aided modelling tools available that help to define the m...

  13. Computational Methods for Modeling Aptamers and Designing Riboswitches

    Directory of Open Access Journals (Sweden)

    Sha Gong

    2017-11-01

    Full Text Available Riboswitches, which are located within certain noncoding RNA region perform functions as genetic “switches”, regulating when and where genes are expressed in response to certain ligands. Understanding the numerous functions of riboswitches requires computation models to predict structures and structural changes of the aptamer domains. Although aptamers often form a complex structure, computational approaches, such as RNAComposer and Rosetta, have already been applied to model the tertiary (three-dimensional (3D structure for several aptamers. As structural changes in aptamers must be achieved within the certain time window for effective regulation, kinetics is another key point for understanding aptamer function in riboswitch-mediated gene regulation. The coarse-grained self-organized polymer (SOP model using Langevin dynamics simulation has been successfully developed to investigate folding kinetics of aptamers, while their co-transcriptional folding kinetics can be modeled by the helix-based computational method and BarMap approach. Based on the known aptamers, the web server Riboswitch Calculator and other theoretical methods provide a new tool to design synthetic riboswitches. This review will represent an overview of these computational methods for modeling structure and kinetics of riboswitch aptamers and for designing riboswitches.

  14. A Categorisation of Cloud Computing Business Models

    OpenAIRE

    Chang, Victor; Bacigalupo, David; Wills, Gary; De Roure, David

    2010-01-01

    This paper reviews current cloud computing business models and presents proposals on how organisations can achieve sustainability by adopting appropriate models. We classify cloud computing business models into eight types: (1) Service Provider and Service Orientation; (2) Support and Services Contracts; (3) In-House Private Clouds; (4) All-In-One Enterprise Cloud; (5) One-Stop Resources and Services; (6) Government funding; (7) Venture Capitals; and (8) Entertainment and Social Networking. U...

  15. A computational model of selection by consequences.

    OpenAIRE

    McDowell, J J

    2004-01-01

    Darwinian selection by consequences was instantiated in a computational model that consisted of a repertoire of behaviors undergoing selection, reproduction, and mutation over many generations. The model in effect created a digital organism that emitted behavior continuously. The behavior of this digital organism was studied in three series of computational experiments that arranged reinforcement according to random-interval (RI) schedules. The quantitative features of the model were varied o...

  16. Computational models in physics teaching: a framework

    Directory of Open Access Journals (Sweden)

    Marco Antonio Moreira

    2012-08-01

    Full Text Available The purpose of the present paper is to present a theoretical framework to promote and assist meaningful physics learning through computational models. Our proposal is based on the use of a tool, the AVM diagram, to design educational activities involving modeling and computer simulations. The idea is to provide a starting point for the construction and implementation of didactical approaches grounded in a coherent epistemological view about scientific modeling.

  17. Computer modeling of road bridge for simulation moving load

    Directory of Open Access Journals (Sweden)

    Miličić Ilija M.

    2016-01-01

    Full Text Available In this paper is shown computational modelling one span road structures truss bridge with the roadway on the upper belt of. Calculation models were treated as planar and spatial girders made up of 1D finite elements with applications for CAA: Tower and Bridge Designer 2016 (2nd Edition. The conducted computer simulations results are obtained for each comparison of the impact of moving load according to the recommendations of the two standards SRPS and AASHATO. Therefore, it is a variant of the bridge structure modeling application that provides Bridge Designer 2016 (2nd Edition identical modeled in an environment of Tower. As important information for the selection of a computer applications point out that the application Bridge Designer 2016 (2nd Edition we arent unable to treat the impacts moving load model under national standard - V600. .

  18. Computational Insight Into the Structural Organization of Full-Length Toll-Like Receptor 4 Dimer in a Model Phospholipid Bilayer

    Directory of Open Access Journals (Sweden)

    Mahesh Chandra Patra

    2018-03-01

    Full Text Available Toll-like receptors (TLRs are a unique category of pattern recognition receptors that recognize distinct pathogenic components, often utilizing the same set of downstream adaptors. Specific molecular features of extracellular, transmembrane (TM, and cytoplasmic domains of TLRs are crucial for coordinating the complex, innate immune signaling pathway. Here, we constructed a full-length structural model of TLR4—a widely studied member of the interleukin-1 receptor/TLR superfamily—using homology modeling, protein–protein docking, and molecular dynamics simulations to understand the differential domain organization of TLR4 in a membrane-aqueous environment. Results showed that each functional domain of the membrane-bound TLR4 displayed several structural transitions that are biophysically essential for plasma membrane integration. Specifically, the extracellular and cytoplasmic domains were partially immersed in the upper and lower leaflets of the membrane bilayer. Meanwhile, TM domains tilted considerably to overcome the hydrophobic mismatch with the bilayer core. Our analysis indicates an alternate dimerization or a potential oligomerization interface of TLR4-TM. Moreover, the helical properties of an isolated TM dimer partly agree with that of the full-length receptor. Furthermore, membrane-absorbed or solvent-exposed surfaces of the toll/interleukin-1 receptor domain are consistent with previous X-ray crystallography and biochemical studies. Collectively, we provided a complete structural model of membrane-bound TLR4 that strengthens our current understanding of the complex mechanism of receptor activation and adaptor recruitment in the innate immune signaling pathway.

  19. Introducing Seismic Tomography with Computational Modeling

    Science.gov (United States)

    Neves, R.; Neves, M. L.; Teodoro, V.

    2011-12-01

    Learning seismic tomography principles and techniques involves advanced physical and computational knowledge. In depth learning of such computational skills is a difficult cognitive process that requires a strong background in physics, mathematics and computer programming. The corresponding learning environments and pedagogic methodologies should then involve sets of computational modelling activities with computer software systems which allow students the possibility to improve their mathematical or programming knowledge and simultaneously focus on the learning of seismic wave propagation and inverse theory. To reduce the level of cognitive opacity associated with mathematical or programming knowledge, several computer modelling systems have already been developed (Neves & Teodoro, 2010). Among such systems, Modellus is particularly well suited to achieve this goal because it is a domain general environment for explorative and expressive modelling with the following main advantages: 1) an easy and intuitive creation of mathematical models using just standard mathematical notation; 2) the simultaneous exploration of images, tables, graphs and object animations; 3) the attribution of mathematical properties expressed in the models to animated objects; and finally 4) the computation and display of mathematical quantities obtained from the analysis of images and graphs. Here we describe virtual simulations and educational exercises which enable students an easy grasp of the fundamental of seismic tomography. The simulations make the lecture more interactive and allow students the possibility to overcome their lack of advanced mathematical or programming knowledge and focus on the learning of seismological concepts and processes taking advantage of basic scientific computation methods and tools.

  20. A Comparative Study of Multi-material Data Structures for Computational Physics Applications

    Energy Technology Data Exchange (ETDEWEB)

    Garimella, Rao Veerabhadra [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Robey, Robert W. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-01-31

    The data structures used to represent the multi-material state of a computational physics application can have a drastic impact on the performance of the application. We look at efficient data structures for sparse applications where there may be many materials, but only one or few in most computational cells. We develop simple performance models for use in selecting possible data structures and programming patterns. We verify the analytic models of performance through a small test program of the representative cases.

  1. Uncertainty in biology a computational modeling approach

    CERN Document Server

    Gomez-Cabrero, David

    2016-01-01

    Computational modeling of biomedical processes is gaining more and more weight in the current research into the etiology of biomedical problems and potential treatment strategies.  Computational modeling allows to reduce, refine and replace animal experimentation as well as to translate findings obtained in these experiments to the human background. However these biomedical problems are inherently complex with a myriad of influencing factors, which strongly complicates the model building and validation process.  This book wants to address four main issues related to the building and validation of computational models of biomedical processes: Modeling establishment under uncertainty Model selection and parameter fitting Sensitivity analysis and model adaptation Model predictions under uncertainty In each of the abovementioned areas, the book discusses a number of key-techniques by means of a general theoretical description followed by one or more practical examples.  This book is intended for graduate stude...

  2. Structure of the dimeric N-glycosylated form of fungal β-N-acetylhexosaminidase revealed by computer modeling, vibrational spectroscopy, and biochemical studies

    Directory of Open Access Journals (Sweden)

    Sklenář Jan

    2007-05-01

    Full Text Available Abstract Background Fungal β-N-acetylhexosaminidases catalyze the hydrolysis of chitobiose into its constituent monosaccharides. These enzymes are physiologically important during the life cycle of the fungus for the formation of septa, germ tubes and fruit-bodies. Crystal structures are known for two monomeric bacterial enzymes and the dimeric human lysosomal β-N-acetylhexosaminidase. The fungal β-N-acetylhexosaminidases are robust enzymes commonly used in chemoenzymatic syntheses of oligosaccharides. The enzyme from Aspergillus oryzae was purified and its sequence was determined. Results The complete primary structure of the fungal β-N-acetylhexosaminidase from Aspergillus oryzae CCF1066 was used to construct molecular models of the catalytic subunit of the enzyme, the enzyme dimer, and the N-glycosylated dimer. Experimental data were obtained from infrared and Raman spectroscopy, and biochemical studies of the native and deglycosylated enzyme, and are in good agreement with the models. Enzyme deglycosylated under native conditions displays identical kinetic parameters but is significantly less stable in acidic conditions, consistent with model predictions. The molecular model of the deglycosylated enzyme was solvated and a molecular dynamics simulation was run over 20 ns. The molecular model is able to bind the natural substrate – chitobiose with a stable value of binding energy during the molecular dynamics simulation. Conclusion Whereas the intracellular bacterial β-N-acetylhexosaminidases are monomeric, the extracellular secreted enzymes of fungi and humans occur as dimers. Dimerization of the fungal β-N-acetylhexosaminidase appears to be a reversible process that is strictly pH dependent. Oligosaccharide moieties may also participate in the dimerization process that might represent a unique feature of the exclusively extracellular enzymes. Deglycosylation had only limited effect on enzyme activity, but it significantly affected

  3. Ranked retrieval of Computational Biology models.

    Science.gov (United States)

    Henkel, Ron; Endler, Lukas; Peters, Andre; Le Novère, Nicolas; Waltemath, Dagmar

    2010-08-11

    The study of biological systems demands computational support. If targeting a biological problem, the reuse of existing computational models can save time and effort. Deciding for potentially suitable models, however, becomes more challenging with the increasing number of computational models available, and even more when considering the models' growing complexity. Firstly, among a set of potential model candidates it is difficult to decide for the model that best suits ones needs. Secondly, it is hard to grasp the nature of an unknown model listed in a search result set, and to judge how well it fits for the particular problem one has in mind. Here we present an improved search approach for computational models of biological processes. It is based on existing retrieval and ranking methods from Information Retrieval. The approach incorporates annotations suggested by MIRIAM, and additional meta-information. It is now part of the search engine of BioModels Database, a standard repository for computational models. The introduced concept and implementation are, to our knowledge, the first application of Information Retrieval techniques on model search in Computational Systems Biology. Using the example of BioModels Database, it was shown that the approach is feasible and extends the current possibilities to search for relevant models. The advantages of our system over existing solutions are that we incorporate a rich set of meta-information, and that we provide the user with a relevance ranking of the models found for a query. Better search capabilities in model databases are expected to have a positive effect on the reuse of existing models.

  4. COGMIR: A computer model for knowledge integration

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Z.X.

    1988-01-01

    This dissertation explores some aspects of knowledge integration, namely, accumulation of scientific knowledge and performing analogical reasoning on the acquired knowledge. Knowledge to be integrated is conveyed by paragraph-like pieces referred to as documents. By incorporating some results from cognitive science, the Deutsch-Kraft model of information retrieval is extended to a model for knowledge engineering, which integrates acquired knowledge and performs intelligent retrieval. The resulting computer model is termed COGMIR, which stands for a COGnitive Model for Intelligent Retrieval. A scheme, named query invoked memory reorganization, is used in COGMIR for knowledge integration. Unlike some other schemes which realize knowledge integration through subjective understanding by representing new knowledge in terms of existing knowledge, the proposed scheme suggests at storage time only recording the possible connection of knowledge acquired from different documents. The actual binding of the knowledge acquired from different documents is deferred to query time. There is only one way to store knowledge and numerous ways to utilize the knowledge. Each document can be represented as a whole as well as its meaning. In addition, since facts are constructed from the documents, document retrieval and fact retrieval are treated in a unified way. When the requested knowledge is not available, query invoked memory reorganization can generate suggestion based on available knowledge through analogical reasoning. This is done by revising the algorithms developed for document retrieval and fact retrieval, and by incorporating Gentner's structure mapping theory. Analogical reasoning is treated as a natural extension of intelligent retrieval, so that two previously separate research areas are combined. A case study is provided. All the components are implemented as list structures similar to relational data-bases.

  5. Structural Modeling Using "Scanning and Mapping" Technique

    Science.gov (United States)

    Amos, Courtney L.; Dash, Gerald S.; Shen, J. Y.; Ferguson, Frederick; Noga, Donald F. (Technical Monitor)

    2000-01-01

    Supported by NASA Glenn Center, we are in the process developing a structural damage diagnostic and monitoring system for rocket engines, which consists of five modules: Structural Modeling, Measurement Data Pre-Processor, Structural System Identification, Damage Detection Criterion, and Computer Visualization. The function of the system is to detect damage as it is incurred by the engine structures. The scientific principle to identify damage is to utilize the changes in the vibrational properties between the pre-damaged and post-damaged structures. The vibrational properties of the pre-damaged structure can be obtained based on an analytic computer model of the structure. Thus, as the first stage of the whole research plan, we currently focus on the first module - Structural Modeling. Three computer software packages are selected, and will be integrated for this purpose. They are PhotoModeler-Pro, AutoCAD-R14, and MSC/NASTRAN. AutoCAD is the most popular PC-CAD system currently available in the market. For our purpose, it plays like an interface to generate structural models of any particular engine parts or assembly, which is then passed to MSC/NASTRAN for extracting structural dynamic properties. Although AutoCAD is a powerful structural modeling tool, the complexity of engine components requires a further improvement in structural modeling techniques. We are working on a so-called "scanning and mapping" technique, which is a relatively new technique. The basic idea is to producing a full and accurate 3D structural model by tracing on multiple overlapping photographs taken from different angles. There is no need to input point positions, angles, distances or axes. Photographs can be taken by any types of cameras with different lenses. With the integration of such a modeling technique, the capability of structural modeling will be enhanced. The prototypes of any complex structural components will be produced by PhotoModeler first based on existing similar

  6. Computational challenges in modeling gene regulatory events.

    Science.gov (United States)

    Pataskar, Abhijeet; Tiwari, Vijay K

    2016-10-19

    Cellular transcriptional programs driven by genetic and epigenetic mechanisms could be better understood by integrating "omics" data and subsequently modeling the gene-regulatory events. Toward this end, computational biology should keep pace with evolving experimental procedures and data availability. This article gives an exemplified account of the current computational challenges in molecular biology.

  7. Computational modelling of SCC flow

    DEFF Research Database (Denmark)

    Geiker, Mette Rica; Thrane, Lars Nyholm; Szabo, Peter

    2005-01-01

    To benefit from the full potential of self-compacting concrete (SCC) prediction tools are needed for the form filling of SCC. Such tools should take into account the properties of the concrete, the shape and size of the structural element, the position of rebars, and the casting technique. Examples...

  8. Computer Modelling of Chromosome Territories

    NARCIS (Netherlands)

    T.A. Knoch (Tobias)

    1999-01-01

    textabstractDespite the successful linear sequencing of the human genome its three-dimensional structure is widely unknown. However, the regulation of genes - their transcription and replication - has been shown to be closely connected to the three-dimensional organization of the genome and

  9. Computer Modelling of Chromosome Territories

    NARCIS (Netherlands)

    T.A. Knoch (Tobias)

    1999-01-01

    textabstractDespite the successful linear sequencing of the human genome its three-dimensional structure is widely unknown. However, the regulation of genes - their transcription and replication - has been shown to be closely connected to the three-dimensional organization of the genome and the cell

  10. A Computational Analysis Model for Open-ended Cognitions

    Science.gov (United States)

    Morita, Junya; Miwa, Kazuhisa

    In this paper, we propose a novel usage for computational cognitive models. In cognitive science, computational models have played a critical role of theories for human cognitions. Many computational models have simulated results of controlled psychological experiments successfully. However, there have been only a few attempts to apply the models to complex realistic phenomena. We call such a situation ``open-ended situation''. In this study, MAC/FAC (``many are called, but few are chosen''), proposed by [Forbus 95], that models two stages of analogical reasoning was applied to our open-ended psychological experiment. In our experiment, subjects were presented a cue story, and retrieved cases that had been learned in their everyday life. Following this, they rated inferential soundness (goodness as analogy) of each retrieved case. For each retrieved case, we computed two kinds of similarity scores (content vectors/structural evaluation scores) using the algorithms of the MAC/FAC. As a result, the computed content vectors explained the overall retrieval of cases well, whereas the structural evaluation scores had a strong relation to the rated scores. These results support the MAC/FAC's theoretical assumption - different similarities are involved on the two stages of analogical reasoning. Our study is an attempt to use a computational model as an analysis device for open-ended human cognitions.

  11. Giga-voxel computational morphogenesis for structural design

    Science.gov (United States)

    Aage, Niels; Andreassen, Erik; Lazarov, Boyan S.; Sigmund, Ole

    2017-10-01

    In the design of industrial products ranging from hearing aids to automobiles and aeroplanes, material is distributed so as to maximize the performance and minimize the cost. Historically, human intuition and insight have driven the evolution of mechanical design, recently assisted by computer-aided design approaches. The computer-aided approach known as topology optimization enables unrestricted design freedom and shows great promise with regard to weight savings, but its applicability has so far been limited to the design of single components or simple structures, owing to the resolution limits of current optimization methods. Here we report a computational morphogenesis tool, implemented on a supercomputer, that produces designs with giga-voxel resolution—more than two orders of magnitude higher than previously reported. Such resolution provides insights into the optimal distribution of material within a structure that were hitherto unachievable owing to the challenges of scaling up existing modelling and optimization frameworks. As an example, we apply the tool to the design of the internal structure of a full-scale aeroplane wing. The optimized full-wing design has unprecedented structural detail at length scales ranging from tens of metres to millimetres and, intriguingly, shows remarkable similarity to naturally occurring bone structures in, for example, bird beaks. We estimate that our optimized design corresponds to a reduction in mass of 2-5 per cent compared to currently used aeroplane wing designs, which translates into a reduction in fuel consumption of about 40-200 tonnes per year per aeroplane. Our morphogenesis process is generally applicable, not only to mechanical design, but also to flow systems, antennas, nano-optics and micro-systems.

  12. Predictive Models and Computational Embryology

    Science.gov (United States)

    EPA’s ‘virtual embryo’ project is building an integrative systems biology framework for predictive models of developmental toxicity. One schema involves a knowledge-driven adverse outcome pathway (AOP) framework utilizing information from public databases, standardized ontologies...

  13. Sierra toolkit computational mesh conceptual model

    International Nuclear Information System (INIS)

    Baur, David G.; Edwards, Harold Carter; Cochran, William K.; Williams, Alan B.; Sjaardema, Gregory D.

    2010-01-01

    The Sierra Toolkit computational mesh is a software library intended to support massively parallel multi-physics computations on dynamically changing unstructured meshes. This domain of intended use is inherently complex due to distributed memory parallelism, parallel scalability, heterogeneity of physics, heterogeneous discretization of an unstructured mesh, and runtime adaptation of the mesh. Management of this inherent complexity begins with a conceptual analysis and modeling of this domain of intended use; i.e., development of a domain model. The Sierra Toolkit computational mesh software library is designed and implemented based upon this domain model. Software developers using, maintaining, or extending the Sierra Toolkit computational mesh library must be familiar with the concepts/domain model presented in this report.

  14. Computer simulations of the random barrier model

    DEFF Research Database (Denmark)

    Schrøder, Thomas; Dyre, Jeppe

    2002-01-01

    A brief review of experimental facts regarding ac electronic and ionic conduction in disordered solids is given followed by a discussion of what is perhaps the simplest realistic model, the random barrier model (symmetric hopping model). Results from large scale computer simulations are presented...

  15. Computer modeling of flow induced in-reactor vibrations

    International Nuclear Information System (INIS)

    Turula, P.; Mulcahy, T.M.

    1977-01-01

    An assessment of the reliability of finite element method computer models, as applied to the computation of flow induced vibration response of components used in nuclear reactors, is presented. The prototype under consideration was the Fast Flux Test Facility reactor being constructed for US-ERDA. Data were available from an extensive test program which used a scale model simulating the hydraulic and structural characteristics of the prototype components, subjected to scaled prototypic flow conditions as well as to laboratory shaker excitations. Corresponding analytical solutions of the component vibration problems were obtained using the NASTRAN computer code. Modal analyses and response analyses were performed. The effect of the surrounding fluid was accounted for. Several possible forcing function definitions were considered. Results indicate that modal computations agree well with experimental data. Response amplitude comparisons are good only under conditions favorable to a clear definition of the structural and hydraulic properties affecting the component motion. 20 refs

  16. AIR INGRESS ANALYSIS: COMPUTATIONAL FLUID DYNAMIC MODELS

    Energy Technology Data Exchange (ETDEWEB)

    Chang H. Oh; Eung S. Kim; Richard Schultz; Hans Gougar; David Petti; Hyung S. Kang

    2010-08-01

    The Idaho National Laboratory (INL), under the auspices of the U.S. Department of Energy, is performing research and development that focuses on key phenomena important during potential scenarios that may occur in very high temperature reactors (VHTRs). Phenomena Identification and Ranking Studies to date have ranked an air ingress event, following on the heels of a VHTR depressurization, as important with regard to core safety. Consequently, the development of advanced air ingress-related models and verification and validation data are a very high priority. Following a loss of coolant and system depressurization incident, air will enter the core of the High Temperature Gas Cooled Reactor through the break, possibly causing oxidation of the in-the core and reflector graphite structure. Simple core and plant models indicate that, under certain circumstances, the oxidation may proceed at an elevated rate with additional heat generated from the oxidation reaction itself. Under postulated conditions of fluid flow and temperature, excessive degradation of the lower plenum graphite can lead to a loss of structural support. Excessive oxidation of core graphite can also lead to the release of fission products into the confinement, which could be detrimental to a reactor safety. Computational fluid dynamic model developed in this study will improve our understanding of this phenomenon. This paper presents two-dimensional and three-dimensional CFD results for the quantitative assessment of the air ingress phenomena. A portion of results of the density-driven stratified flow in the inlet pipe will be compared with results of the experimental results.

  17. Computing the stresses and deformations of the human eye components due to a high explosive detonation using fluid-structure interaction model.

    Science.gov (United States)

    Karimi, Alireza; Razaghi, Reza; Navidbakhsh, Mahdi; Sera, Toshihiro; Kudo, Susumu

    2016-05-01

    In spite the fact that a very small human body surface area is comprised by the eye, its wounds due to detonation have recently been dramatically amplified. Although many efforts have been devoted to measure injury of the globe, there is still a lack of knowledge on the injury mechanism due to Primary Blast Wave (PBW). The goal of this study was to determine the stresses and deformations of the human eye components, including the cornea, aqueous, iris, ciliary body, lens, vitreous, retina, sclera, optic nerve, and muscles, attributed to PBW induced by trinitrotoluene (TNT) explosion via a Lagrangian-Eulerian computational coupling model. Magnetic Resonance Imaging (MRI) was employed to establish a Finite Element (FE) model of the human eye according to a normal human eye. The solid components of the eye were modelled as Lagrangian mesh, while an explosive TNT, air domain, and aqueous were modelled using Arbitrary Lagrangian-Eulerian (ALE) mesh. Nonlinear dynamic FE simulations were accomplished using the explicit FE code, namely LS-DYNA. In order to simulate the blast wave generation, propagation, and interaction with the eye, the ALE formulation with Jones-Wilkins-Lee (JWL) equation defining the explosive material were employed. The results revealed a peak stress of 135.70kPa brought about by detonation upsurge on the cornea at the distance of 25cm. The highest von Mises stresses were observed on the sclera (267.3kPa), whereas the lowest one was seen on the vitreous body (0.002kPa). The results also showed a relatively high resultant displacement for the macula as well as a high variation for the radius of curvature for the cornea and lens, which can result in both macular holes, optic nerve damage and, consequently, vision loss. These results may have implications not only for understanding the value of stresses and strains in the human eye components but also giving an outlook about the process of PBW triggers damage to the eye. Copyright © 2016 Elsevier Ltd

  18. Structured Design Language for Computer Programs

    Science.gov (United States)

    Pace, Walter H., Jr.

    1986-01-01

    Box language used at all stages of program development. Developed to provide improved productivity in designing, coding, and maintaining computer programs. BOX system written in FORTRAN 77 for batch execution.

  19. International Nuclear Model personal computer (PCINM): Model documentation

    International Nuclear Information System (INIS)

    1992-08-01

    The International Nuclear Model (INM) was developed to assist the Energy Information Administration (EIA), U.S. Department of Energy (DOE) in producing worldwide projections of electricity generation, fuel cycle requirements, capacities, and spent fuel discharges from commercial nuclear reactors. The original INM was developed, maintained, and operated on a mainframe computer system. In spring 1992, a streamlined version of INM was created for use on a microcomputer utilizing CLIPPER and PCSAS software. This new version is known as PCINM. This documentation is based on the new PCINM version. This document is designed to satisfy the requirements of several categories of users of the PCINM system including technical analysts, theoretical modelers, and industry observers. This document assumes the reader is familiar with the nuclear fuel cycle and each of its components. This model documentation contains four chapters and seven appendices. Chapter Two presents the model overview containing the PCINM structure and process flow, the areas for which projections are made, and input data and output reports. Chapter Three presents the model technical specifications showing all model equations, algorithms, and units of measure. Chapter Four presents an overview of all parameters, variables, and assumptions used in PCINM. The appendices present the following detailed information: variable and parameter listings, variable and equation cross reference tables, source code listings, file layouts, sample report outputs, and model run procedures. 2 figs

  20. Predictive Capability Maturity Model for computational modeling and simulation.

    Energy Technology Data Exchange (ETDEWEB)

    Oberkampf, William Louis; Trucano, Timothy Guy; Pilch, Martin M.

    2007-10-01

    The Predictive Capability Maturity Model (PCMM) is a new model that can be used to assess the level of maturity of computational modeling and simulation (M&S) efforts. The development of the model is based on both the authors experience and their analysis of similar investigations in the past. The perspective taken in this report is one of judging the usefulness of a predictive capability that relies on the numerical solution to partial differential equations to better inform and improve decision making. The review of past investigations, such as the Software Engineering Institute's Capability Maturity Model Integration and the National Aeronautics and Space Administration and Department of Defense Technology Readiness Levels, indicates that a more restricted, more interpretable method is needed to assess the maturity of an M&S effort. The PCMM addresses six contributing elements to M&S: (1) representation and geometric fidelity, (2) physics and material model fidelity, (3) code verification, (4) solution verification, (5) model validation, and (6) uncertainty quantification and sensitivity analysis. For each of these elements, attributes are identified that characterize four increasing levels of maturity. Importantly, the PCMM is a structured method for assessing the maturity of an M&S effort that is directed toward an engineering application of interest. The PCMM does not assess whether the M&S effort, the accuracy of the predictions, or the performance of the engineering system satisfies or does not satisfy specified application requirements.

  1. New computing systems, future computing environment, and their implications on structural analysis and design

    Science.gov (United States)

    Noor, Ahmed K.; Housner, Jerrold M.

    1993-01-01

    Recent advances in computer technology that are likely to impact structural analysis and design of flight vehicles are reviewed. A brief summary is given of the advances in microelectronics, networking technologies, and in the user-interface hardware and software. The major features of new and projected computing systems, including high performance computers, parallel processing machines, and small systems, are described. Advances in programming environments, numerical algorithms, and computational strategies for new computing systems are reviewed. The impact of the advances in computer technology on structural analysis and the design of flight vehicles is described. A scenario for future computing paradigms is presented, and the near-term needs in the computational structures area are outlined.

  2. Computational Modeling of Culture's Consequences

    NARCIS (Netherlands)

    Hofstede, G.J.; Jonker, C.M.; Verwaart, T.

    2010-01-01

    This paper presents an approach to formalize the influence of culture on the decision functions of agents in social simulations. The key components are (a) a definition of the domain of study in the form of a decision model, (b) knowledge acquisition based on a dimensional theory of culture,

  3. Computational aspects of premixing modelling

    Energy Technology Data Exchange (ETDEWEB)

    Fletcher, D.F. [Sydney Univ., NSW (Australia). Dept. of Chemical Engineering; Witt, P.J.

    1998-01-01

    In the steam explosion research field there is currently considerable effort being devoted to the modelling of premixing. Practically all models are based on the multiphase flow equations which treat the mixture as an interpenetrating continuum. Solution of these equations is non-trivial and a wide range of solution procedures are in use. This paper addresses some numerical aspects of this problem. In particular, we examine the effect of the differencing scheme for the convective terms and show that use of hybrid differencing can cause qualitatively wrong solutions in some situations. Calculations are performed for the Oxford tests, the BNL tests, a MAGICO test and to investigate various sensitivities of the solution. In addition, we show that use of a staggered grid can result in a significant error which leads to poor predictions of `melt` front motion. A correction is given which leads to excellent convergence to the analytic solution. Finally, we discuss the issues facing premixing model developers and highlight the fact that model validation is hampered more by the complexity of the process than by numerical issues. (author)

  4. Computational modeling of concrete flow

    DEFF Research Database (Denmark)

    Roussel, Nicolas; Geiker, Mette Rica; Dufour, Frederic

    2007-01-01

    particle flow, and numerical techniques allowing the modeling of particles suspended in a fluid. The general concept behind each family of techniques is described. Pros and cons for each technique are given along with examples and references to applications to fresh cementitious materials....

  5. Computer Modeling of Direct Metal Laser Sintering

    Science.gov (United States)

    Cross, Matthew

    2014-01-01

    A computational approach to modeling direct metal laser sintering (DMLS) additive manufacturing process is presented. The primary application of the model is for determining the temperature history of parts fabricated using DMLS to evaluate residual stresses found in finished pieces and to assess manufacturing process strategies to reduce part slumping. The model utilizes MSC SINDA as a heat transfer solver with imbedded FORTRAN computer code to direct laser motion, apply laser heating as a boundary condition, and simulate the addition of metal powder layers during part fabrication. Model results are compared to available data collected during in situ DMLS part manufacture.

  6. Visual and Computational Modelling of Minority Games

    Directory of Open Access Journals (Sweden)

    Robertas Damaševičius

    2017-02-01

    Full Text Available The paper analyses the Minority Game and focuses on analysis and computational modelling of several variants (variable payoff, coalition-based and ternary voting of Minority Game using UAREI (User-Action-Rule-Entities-Interface model. UAREI is a model for formal specification of software gamification, and the UAREI visual modelling language is a language used for graphical representation of game mechanics. The URAEI model also provides the embedded executable modelling framework to evaluate how the rules of the game will work for the players in practice. We demonstrate flexibility of UAREI model for modelling different variants of Minority Game rules for game design.

  7. Model to Implement Virtual Computing Labs via Cloud Computing Services

    Directory of Open Access Journals (Sweden)

    Washington Luna Encalada

    2017-07-01

    Full Text Available In recent years, we have seen a significant number of new technological ideas appearing in literature discussing the future of education. For example, E-learning, cloud computing, social networking, virtual laboratories, virtual realities, virtual worlds, massive open online courses (MOOCs, and bring your own device (BYOD are all new concepts of immersive and global education that have emerged in educational literature. One of the greatest challenges presented to e-learning solutions is the reproduction of the benefits of an educational institution’s physical laboratory. For a university without a computing lab, to obtain hands-on IT training with software, operating systems, networks, servers, storage, and cloud computing similar to that which could be received on a university campus computing lab, it is necessary to use a combination of technological tools. Such teaching tools must promote the transmission of knowledge, encourage interaction and collaboration, and ensure students obtain valuable hands-on experience. That, in turn, allows the universities to focus more on teaching and research activities than on the implementation and configuration of complex physical systems. In this article, we present a model for implementing ecosystems which allow universities to teach practical Information Technology (IT skills. The model utilizes what is called a “social cloud”, which utilizes all cloud computing services, such as Software as a Service (SaaS, Platform as a Service (PaaS, and Infrastructure as a Service (IaaS. Additionally, it integrates the cloud learning aspects of a MOOC and several aspects of social networking and support. Social clouds have striking benefits such as centrality, ease of use, scalability, and ubiquity, providing a superior learning environment when compared to that of a simple physical lab. The proposed model allows students to foster all the educational pillars such as learning to know, learning to be, learning

  8. A first course in structural equation modeling

    CERN Document Server

    Raykov, Tenko

    2012-01-01

    In this book, authors Tenko Raykov and George A. Marcoulides introduce students to the basics of structural equation modeling (SEM) through a conceptual, nonmathematical approach. For ease of understanding, the few mathematical formulas presented are used in a conceptual or illustrative nature, rather than a computational one.Featuring examples from EQS, LISREL, and Mplus, A First Course in Structural Equation Modeling is an excellent beginner's guide to learning how to set up input files to fit the most commonly used types of structural equation models with these programs. The basic ideas and methods for conducting SEM are independent of any particular software.Highlights of the Second Edition include: Review of latent change (growth) analysis models at an introductory level Coverage of the popular Mplus program Updated examples of LISREL and EQS A CD that contains all of the text's LISREL, EQS, and Mplus examples.A First Course in Structural Equation Modeling is intended as an introductory book for students...

  9. 3D-DART: a DNA structure modelling server

    NARCIS (Netherlands)

    van Dijk, M.; Bonvin, A.M.J.J.

    2009-01-01

    There is a growing interest in structural studies of DNA by both experimental and computational approaches. Often, 3D-structural models of DNA are required, for instance, to serve as templates for homology modeling, as starting structures for macro-molecular docking or as scaffold for NMR structure

  10. Computational modeling of epiphany learning.

    Science.gov (United States)

    Chen, Wei James; Krajbich, Ian

    2017-05-02

    Models of reinforcement learning (RL) are prevalent in the decision-making literature, but not all behavior seems to conform to the gradual convergence that is a central feature of RL. In some cases learning seems to happen all at once. Limited prior research on these "epiphanies" has shown evidence of sudden changes in behavior, but it remains unclear how such epiphanies occur. We propose a sequential-sampling model of epiphany learning (EL) and test it using an eye-tracking experiment. In the experiment, subjects repeatedly play a strategic game that has an optimal strategy. Subjects can learn over time from feedback but are also allowed to commit to a strategy at any time, eliminating all other options and opportunities to learn. We find that the EL model is consistent with the choices, eye movements, and pupillary responses of subjects who commit to the optimal strategy (correct epiphany) but not always of those who commit to a suboptimal strategy or who do not commit at all. Our findings suggest that EL is driven by a latent evidence accumulation process that can be revealed with eye-tracking data.

  11. Intelligent structural optimization: Concept, Model and Methods

    International Nuclear Information System (INIS)

    Lu, Dagang; Wang, Guangyuan; Peng, Zhang

    2002-01-01

    Structural optimization has many characteristics of Soft Design, and so, it is necessary to apply the experience of human experts to solving the uncertain and multidisciplinary optimization problems in large-scale and complex engineering systems. With the development of artificial intelligence (AI) and computational intelligence (CI), the theory of structural optimization is now developing into the direction of intelligent optimization. In this paper, a concept of Intelligent Structural Optimization (ISO) is proposed. And then, a design process model of ISO is put forward in which each design sub-process model are discussed. Finally, the design methods of ISO are presented

  12. Galactic models with variable spiral structure

    International Nuclear Information System (INIS)

    James, R.A.; Sellwood, J.A.

    1978-01-01

    A series of three-dimensional computer simulations of disc galaxies has been run in which the self-consistent potential of the disc stars is supplemented by that arising from a small uniform Population II sphere. The models show variable spiral structure, which is more pronounced for thin discs. In addition, the thin discs form weak bars. In one case variable spiral structure associated with this bar has been seen. The relaxed discs are cool outside resonance regions. (author)

  13. Computational modeling and engineering in pediatric and congenital heart disease.

    Science.gov (United States)

    Marsden, Alison L; Feinstein, Jeffrey A

    2015-10-01

    Recent methodological advances in computational simulations are enabling increasingly realistic simulations of hemodynamics and physiology, driving increased clinical utility. We review recent developments in the use of computational simulations in pediatric and congenital heart disease, describe the clinical impact in modeling in single-ventricle patients, and provide an overview of emerging areas. Multiscale modeling combining patient-specific hemodynamics with reduced order (i.e., mathematically and computationally simplified) circulatory models has become the de-facto standard for modeling local hemodynamics and 'global' circulatory physiology. We review recent advances that have enabled faster solutions, discuss new methods (e.g., fluid structure interaction and uncertainty quantification), which lend realism both computationally and clinically to results, highlight novel computationally derived surgical methods for single-ventricle patients, and discuss areas in which modeling has begun to exert its influence including Kawasaki disease, fetal circulation, tetralogy of Fallot (and pulmonary tree), and circulatory support. Computational modeling is emerging as a crucial tool for clinical decision-making and evaluation of novel surgical methods and interventions in pediatric cardiology and beyond. Continued development of modeling methods, with an eye towards clinical needs, will enable clinical adoption in a wide range of pediatric and congenital heart diseases.

  14. Structured building model reduction toward parallel simulation

    Energy Technology Data Exchange (ETDEWEB)

    Dobbs, Justin R. [Cornell University; Hencey, Brondon M. [Cornell University

    2013-08-26

    Building energy model reduction exchanges accuracy for improved simulation speed by reducing the number of dynamical equations. Parallel computing aims to improve simulation times without loss of accuracy but is poorly utilized by contemporary simulators and is inherently limited by inter-processor communication. This paper bridges these disparate techniques to implement efficient parallel building thermal simulation. We begin with a survey of three structured reduction approaches that compares their performance to a leading unstructured method. We then use structured model reduction to find thermal clusters in the building energy model and allocate processing resources. Experimental results demonstrate faster simulation and low error without any interprocessor communication.

  15. Computational models of airway branching morphogenesis.

    Science.gov (United States)

    Varner, Victor D; Nelson, Celeste M

    2017-07-01

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

  16. Computational multiscale modeling of intergranular cracking

    International Nuclear Information System (INIS)

    Simonovski, Igor; Cizelj, Leon

    2011-01-01

    A novel computational approach for simulation of intergranular cracks in a polycrystalline aggregate is proposed in this paper. The computational model includes a topological model of the experimentally determined microstructure of a 400 μm diameter stainless steel wire and automatic finite element discretization of the grains and grain boundaries. The microstructure was spatially characterized by X-ray diffraction contrast tomography and contains 362 grains and some 1600 grain boundaries. Available constitutive models currently include isotropic elasticity for the grain interior and cohesive behavior with damage for the grain boundaries. The experimentally determined lattice orientations are employed to distinguish between resistant low energy and susceptible high energy grain boundaries in the model. The feasibility and performance of the proposed computational approach is demonstrated by simulating the onset and propagation of intergranular cracking. The preliminary numerical results are outlined and discussed.

  17. Modeling multimodal human-computer interaction

    NARCIS (Netherlands)

    Obrenovic, Z.; Starcevic, D.

    2004-01-01

    Incorporating the well-known Unified Modeling Language into a generic modeling framework makes research on multimodal human-computer interaction accessible to a wide range off software engineers. Multimodal interaction is part of everyday human discourse: We speak, move, gesture, and shift our gaze

  18. A Computational Model of Selection by Consequences

    Science.gov (United States)

    McDowell, J. J.

    2004-01-01

    Darwinian selection by consequences was instantiated in a computational model that consisted of a repertoire of behaviors undergoing selection, reproduction, and mutation over many generations. The model in effect created a digital organism that emitted behavior continuously. The behavior of this digital organism was studied in three series of…

  19. Generating Computational Models for Serious Gaming

    NARCIS (Netherlands)

    Westera, Wim

    2018-01-01

    Many serious games include computational models that simulate dynamic systems. These models promote enhanced interaction and responsiveness. Under the social web paradigm more and more usable game authoring tools become available that enable prosumers to create their own games, but the inclusion of

  20. The cloud computational environment – a blueprint for applications in nuclear structure physics

    International Nuclear Information System (INIS)

    Mishev, S.

    2013-01-01

    The utility of the cloud computational model for studies in the field of the nuclear structure theory is addressed. In particular, a class of theoretical many-body approaches which could benefit from this technology is delineated. An architecture suitable for dealing with high performance computations for nuclear structure theories in a cloud is outlined. Alongside that, a nuclear theory aggregation software platform for presenting reports on calculations from various models is discussed. (author)

  1. Effects of gastrointestinal tissue structure on computed dipole vectors

    Directory of Open Access Journals (Sweden)

    Pullan Andrew J

    2007-10-01

    Full Text Available Abstract Background Digestive diseases are difficult to assess without using invasive measurements. Non-invasive measurements of body surface electrical and magnetic activity resulting from underlying gastro-intestinal activity are not widely used, in large due to their difficulty in interpretation. Mathematical modelling of the underlying processes may help provide additional information. When modelling myoelectrical activity, it is common for the electrical field to be represented by equivalent dipole sources. The gastrointestinal system is comprised of alternating layers of smooth muscle (SM cells and Interstitial Cells of Cajal (ICC. In addition the small intestine has regions of high curvature as the intestine bends back upon itself. To eventually use modelling diagnostically, we must improve our understanding of the effect that intestinal structure has on dipole vector behaviour. Methods Normal intestine electrical behaviour was simulated on simple geometries using a monodomain formulation. The myoelectrical fields were then represented by their dipole vectors and an examination on the effect of structure was undertaken. The 3D intestine model was compared to a more computationally efficient 1D representation to determine the differences on the resultant dipole vectors. In addition, the conductivity values and the thickness of the different muscle layers were varied in the 3D model and the effects on the dipole vectors were investigated. Results The dipole vector orientations were largely affected by the curvature and by a transmural gradient in the electrical wavefront caused by the different properties of the SM and ICC layers. This gradient caused the dipoles to be oriented at an angle to the principal direction of electrical propagation. This angle increased when the ratio of the longitudinal and circular muscle was increased or when the the conductivity along and across the layers was increased. The 1D model was able to represent the

  2. Assessment of weld thickness loss in offshore pipelines using computed radiography and computational modeling

    International Nuclear Information System (INIS)

    Correa, S.C.A.; Souza, E.M.; Oliveira, D.F.; Silva, A.X.; Lopes, R.T.; Marinho, C.; Camerini, C.S.

    2009-01-01

    In order to guarantee the structural integrity of oil plants it is crucial to monitor the amount of weld thickness loss in offshore pipelines. However, in spite of its relevance, this parameter is very difficult to determine, due to both the large diameter of most pipes and the complexity of the multi-variable system involved. In this study, a computational modeling based on Monte Carlo MCNPX code is combined with computed radiography to estimate the weld thickness loss in large-diameter offshore pipelines. Results show that computational modeling is a powerful tool to estimate intensity variations in radiographic images generated by weld thickness variations, and it can be combined with computed radiography to assess weld thickness loss in offshore and subsea pipelines.

  3. Methodology for characterizing modeling and discretization uncertainties in computational simulation

    Energy Technology Data Exchange (ETDEWEB)

    ALVIN,KENNETH F.; OBERKAMPF,WILLIAM L.; RUTHERFORD,BRIAN M.; DIEGERT,KATHLEEN V.

    2000-03-01

    This research effort focuses on methodology for quantifying the effects of model uncertainty and discretization error on computational modeling and simulation. The work is directed towards developing methodologies which treat model form assumptions within an overall framework for uncertainty quantification, for the purpose of developing estimates of total prediction uncertainty. The present effort consists of work in three areas: framework development for sources of uncertainty and error in the modeling and simulation process which impact model structure; model uncertainty assessment and propagation through Bayesian inference methods; and discretization error estimation within the context of non-deterministic analysis.

  4. Modeling accelerator structures and RF components

    International Nuclear Information System (INIS)

    Ko, K., Ng, C.K.; Herrmannsfeldt, W.B.

    1993-03-01

    Computer modeling has become an integral part of the design and analysis of accelerator structures RF components. Sophisticated 3D codes, powerful workstations and timely theory support all contributed to this development. We will describe our modeling experience with these resources and discuss their impact on ongoing work at SLAC. Specific examples from R ampersand D on a future linear collide and a proposed e + e - storage ring will be included

  5. Security Management Model in Cloud Computing Environment

    OpenAIRE

    Ahmadpanah, Seyed Hossein

    2016-01-01

    In the cloud computing environment, cloud virtual machine (VM) will be more and more the number of virtual machine security and management faced giant Challenge. In order to address security issues cloud computing virtualization environment, this paper presents a virtual machine based on efficient and dynamic deployment VM security management model state migration and scheduling, study of which virtual machine security architecture, based on AHP (Analytic Hierarchy Process) virtual machine de...

  6. Ewe: a computer model for ultrasonic inspection

    International Nuclear Information System (INIS)

    Douglas, S.R.; Chaplin, K.R.

    1991-11-01

    The computer program EWE simulates the propagation of elastic waves in solids and liquids. It has been applied to ultrasonic testing to study the echoes generated by cracks and other types of defects. A discussion of the elastic wave equations is given, including the first-order formulation, shear and compression waves, surface waves and boundaries, numerical method of solution, models for cracks and slot defects, input wave generation, returning echo construction, and general computer issues

  7. Light reflection models for computer graphics.

    Science.gov (United States)

    Greenberg, D P

    1989-04-14

    During the past 20 years, computer graphic techniques for simulating the reflection of light have progressed so that today images of photorealistic quality can be produced. Early algorithms considered direct lighting only, but global illumination phenomena with indirect lighting, surface interreflections, and shadows can now be modeled with ray tracing, radiosity, and Monte Carlo simulations. This article describes the historical development of computer graphic algorithms for light reflection and pictorially illustrates what will be commonly available in the near future.

  8. Finite difference computing with exponential decay models

    CERN Document Server

    Langtangen, Hans Petter

    2016-01-01

    This text provides a very simple, initial introduction to the complete scientific computing pipeline: models, discretization, algorithms, programming, verification, and visualization. The pedagogical strategy is to use one case study – an ordinary differential equation describing exponential decay processes – to illustrate fundamental concepts in mathematics and computer science. The book is easy to read and only requires a command of one-variable calculus and some very basic knowledge about computer programming. Contrary to similar texts on numerical methods and programming, this text has a much stronger focus on implementation and teaches testing and software engineering in particular. .

  9. Do's and Don'ts of Computer Models for Planning

    Science.gov (United States)

    Hammond, John S., III

    1974-01-01

    Concentrates on the managerial issues involved in computer planning models. Describes what computer planning models are and the process by which managers can increase the likelihood of computer planning models being successful in their organizations. (Author/DN)

  10. Computational Modeling for Language Acquisition: A Tutorial With Syntactic Islands.

    Science.gov (United States)

    Pearl, Lisa S; Sprouse, Jon

    2015-06-01

    Given the growing prominence of computational modeling in the acquisition research community, we present a tutorial on how to use computational modeling to investigate learning strategies that underlie the acquisition process. This is useful for understanding both typical and atypical linguistic development. We provide a general overview of why modeling can be a particularly informative tool and some general considerations when creating a computational acquisition model. We then review a concrete example of a computational acquisition model for complex structural knowledge referred to as syntactic islands. This includes an overview of syntactic islands knowledge, a precise definition of the acquisition task being modeled, the modeling results, and how to meaningfully interpret those results in a way that is relevant for questions about knowledge representation and the learning process. Computational modeling is a powerful tool that can be used to understand linguistic development. The general approach presented here can be used to investigate any acquisition task and any learning strategy, provided both are precisely defined.

  11. Quantum Vertex Model for Reversible Classical Computing

    Science.gov (United States)

    Chamon, Claudio; Mucciolo, Eduardo; Ruckenstein, Andrei; Yang, Zhicheng

    We present a planar vertex model that encodes the result of a universal reversible classical computation in its ground state. The approach involves Boolean variables (spins) placed on links of a two-dimensional lattice, with vertices representing logic gates. Large short-ranged interactions between at most two spins implement the operation of each gate. The lattice is anisotropic with one direction corresponding to computational time, and with transverse boundaries storing the computation's input and output. The model displays no finite temperature phase transitions, including no glass transitions, independent of circuit. The computational complexity is encoded in the scaling of the relaxation rate into the ground state with the system size. We use thermal annealing and a novel and more efficient heuristic \\x9Dannealing with learning to study various computational problems. To explore faster relaxation routes, we construct an explicit mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating a novel approach to reversible classical computation based on quantum annealing.

  12. Standard problems for structural computer codes

    International Nuclear Information System (INIS)

    Philippacopoulos, A.J.; Miller, C.A.; Costantino, C.J.

    1985-01-01

    BNL is investigating the ranges of validity of the analytical methods used to predict the behavior of nuclear safety related structures under accidental and extreme environmental loadings. During FY 85, the investigations were concentrated on special problems that can significantly influence the outcome of the soil structure interaction evaluation process. Specially, limitations and applicability of the standard interaction methods when dealing with lift-off, layering and water table effects, were investigated. This paper describes the work and the results obtained during FY 85 from the studies on lift-off, layering and water-table effects in soil-structure interaction

  13. Integrated materials–structural models

    DEFF Research Database (Denmark)

    Stang, Henrik; Geiker, Mette Rica

    2008-01-01

    , repair works and strengthening methods for structures. A very significant part of the infrastructure consists of reinforced concrete structures. Even though reinforced concrete structures typically are very competitive, certain concrete structures suffer from various types of degradation. A framework...... should define a framework in which materials research results eventually should fit in and on the other side the materials research should define needs and capabilities in structural modelling. Integrated materials-structural models of a general nature are almost non-existent in the field of cement based...

  14. Modeling Structural Brain Connectivity

    DEFF Research Database (Denmark)

    Ambrosen, Karen Marie Sandø

    The human brain consists of a gigantic complex network of interconnected neurons. Together all these connections determine who we are, how we react and how we interpret the world. Knowledge about how the brain is connected can further our understanding of the brain’s structural organization, help...... improve diagnosis, and potentially allow better treatment of a wide range of neurological disorders. Tractography based on diffusion magnetic resonance imaging is a unique tool to estimate this “structural connectivity” of the brain non-invasively and in vivo. During the last decade, brain connectivity...... has increasingly been analyzed using graph theoretic measures adopted from network science and this characterization of the brain’s structural connectivity has been shown to be useful for the classification of populations, such as healthy and diseased subjects. The structural connectivity of the brain...

  15. HYPERCOMPOSITIONAL STRUCTURES FROM THE COMPUTER THEORY

    Directory of Open Access Journals (Sweden)

    Geronimos G. Massouros

    1999-02-01

    Full Text Available Abstract This paper presents the several types of hypercompositional structures that have been introduced and used for the approach and solution of problems in the theory of languages and automata.

  16. Computation of Hyperbolic Structures in Knot Theory

    OpenAIRE

    Weeks, Jeffrey R.

    2003-01-01

    This chapter from the upcoming Handbook of Knot Theory (eds. Menasco and Thistlethwaite) shows how to construct hyperbolic structures on link complements and perform hyperbolic Dehn filling. Along with a new elementary exposition of the standard ideas from Thurston's work, the article includes never-before-published explanations of SnapPea's algorithms for triangulating a link complement efficiently and for converging quickly to the hyperbolic structure while avoiding singularities in the par...

  17. Computational disease modeling – fact or fiction?

    Directory of Open Access Journals (Sweden)

    Stephan Klaas

    2009-06-01

    Full Text Available Abstract Background Biomedical research is changing due to the rapid accumulation of experimental data at an unprecedented scale, revealing increasing degrees of complexity of biological processes. Life Sciences are facing a transition from a descriptive to a mechanistic approach that reveals principles of cells, cellular networks, organs, and their interactions across several spatial and temporal scales. There are two conceptual traditions in biological computational-modeling. The bottom-up approach emphasizes complex intracellular molecular models and is well represented within the systems biology community. On the other hand, the physics-inspired top-down modeling strategy identifies and selects features of (presumably essential relevance to the phenomena of interest and combines available data in models of modest complexity. Results The workshop, "ESF Exploratory Workshop on Computational disease Modeling", examined the challenges that computational modeling faces in contributing to the understanding and treatment of complex multi-factorial diseases. Participants at the meeting agreed on two general conclusions. First, we identified the critical importance of developing analytical tools for dealing with model and parameter uncertainty. Second, the development of predictive hierarchical models spanning several scales beyond intracellular molecular networks was identified as a major objective. This contrasts with the current focus within the systems biology community on complex molecular modeling. Conclusion During the workshop it became obvious that diverse scientific modeling cultures (from computational neuroscience, theory, data-driven machine-learning approaches, agent-based modeling, network modeling and stochastic-molecular simulations would benefit from intense cross-talk on shared theoretical issues in order to make progress on clinically relevant problems.

  18. Synthesis of computational structures for analog signal processing

    CERN Document Server

    Popa, Cosmin Radu

    2011-01-01

    Presents the most important classes of computational structures for analog signal processing, including differential or multiplier structures, squaring or square-rooting circuits, exponential or Euclidean distance structures and active resistor circuitsIntroduces the original concept of the multifunctional circuit, an active structure that is able to implement, starting from the same circuit core, a multitude of continuous mathematical functionsCovers mathematical analysis, design and implementation of a multitude of function generator structures

  19. Oscillating water column structural model

    Energy Technology Data Exchange (ETDEWEB)

    Copeland, Guild [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Bull, Diana L [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jepsen, Richard Alan [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Gordon, Margaret Ellen [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2014-09-01

    An oscillating water column (OWC) wave energy converter is a structure with an opening to the ocean below the free surface, i.e. a structure with a moonpool. Two structural models for a non-axisymmetric terminator design OWC, the Backward Bent Duct Buoy (BBDB) are discussed in this report. The results of this structural model design study are intended to inform experiments and modeling underway in support of the U.S. Department of Energy (DOE) initiated Reference Model Project (RMP). A detailed design developed by Re Vision Consulting used stiffeners and girders to stabilize the structure against the hydrostatic loads experienced by a BBDB device. Additional support plates were added to this structure to account for loads arising from the mooring line attachment points. A simplified structure was designed in a modular fashion. This simplified design allows easy alterations to the buoyancy chambers and uncomplicated analysis of resulting changes in buoyancy.

  20. Modeling protein structures: construction and their applications.

    Science.gov (United States)

    Ring, C S; Cohen, F E

    1993-06-01

    Although no general solution to the protein folding problem exists, the three-dimensional structures of proteins are being successfully predicted when experimentally derived constraints are used in conjunction with heuristic methods. In the case of interleukin-4, mutagenesis data and CD spectroscopy were instrumental in the accurate assignment of secondary structure. In addition, the tertiary structure was highly constrained by six cysteines separated by many residues that formed three disulfide bridges. Although the correct structure was a member of a short list of plausible structures, the "best" structure was the topological enantiomer of the experimentally determined conformation. For many proteases, other experimentally derived structures can be used as templates to identify the secondary structure elements. In a procedure called modeling by homology, the structure of a known protein is used as a scaffold to predict the structure of another related protein. This method has been used to model a serine and a cysteine protease that are important in the schistosome and malarial life cycles, respectively. The model structures were then used to identify putative small molecule enzyme inhibitors computationally. Experiments confirm that some of these nonpeptidic compounds are active at concentrations of less than 10 microM.

  1. DFT computations of the lattice constant, stable atomic structure and ...

    African Journals Online (AJOL)

    This paper presents the most stable atomic structure and lattice constant of Fullerenes (C60). FHI-aims DFT code was used to predict the stable structure and the computational lattice constant of C60. These were compared with known experimental structures and lattice constants of C60. The results obtained showed that ...

  2. Experimental and computational study of thaumasite structure

    Energy Technology Data Exchange (ETDEWEB)

    Scholtzová, Eva, E-mail: Eva.Scholtzova@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava (Slovakia); Kucková, Lenka; Kožíšek, Jozef [Department of Physical Chemistry, Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, 812 37 Bratislava (Slovakia); Pálková, Helena [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava (Slovakia); Tunega, Daniel [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava (Slovakia); Institute for Soil Science, University of Natural Resources and Life Sciences, Peter-Jordanstrasse 82, A-1190 Wien (Austria)

    2014-05-01

    The structure of thaumasite has been studied experimentally by means of a single crystal X-ray diffraction and FTIR methods, and theoretically using density functional theory (DFT) method. Very good agreement was achieved between calculated and experimental structural parameters. In addition, calculations offered the refinement of the positions of the hydrogen atoms. The detailed analysis of the hydrogen bonds existing in the thaumasite structure has been performed. Several types of hydrogen bonds have been classified. The water molecules coordinating Ca{sup 2+} cation act as proton donors in moderate O-H···O hydrogen bonds formed with CO₃⁻²and SO₄⁻² anions. The multiple O-H···O hydrogen bonds exist among water molecules themselves. Finally, relatively weak hydrogen bonds form water molecules with the OH groups from the coordination sphere of the Si(OH)₆⁻² anion. Further, calculated vibrational spectrum allowed complete assignment of all vibrational modes which are not available from the experimental spectrum that has a complex structure with overlapped bands, especially below 1500 cm⁻¹. Highlights: • The thaumasite structure was studied experimentally and using DFT method. • We used DFT method for the refinement of the positions of hydrogen atoms. • A detailed analysis of the hydrogen bonds was done. • A complete assignment of all bands to particular types of vibrations was done.

  3. Towards The Deep Model : Understanding Visual Recognition Through Computational Models

    OpenAIRE

    Wang, Panqu

    2017-01-01

    Understanding how visual recognition is achieved in the human brain is one of the most fundamental questions in vision research. In this thesis I seek to tackle this problem from a neurocomputational modeling perspective. More specifically, I build machine learning-based models to simulate and explain cognitive phenomena related to human visual recognition, and I improve computational models using brain-inspired principles to excel at computer vision tasks.I first describe how a neurocomputat...

  4. Time series modeling, computation, and inference

    CERN Document Server

    Prado, Raquel

    2010-01-01

    The authors systematically develop a state-of-the-art analysis and modeling of time series. … this book is well organized and well written. The authors present various statistical models for engineers to solve problems in time series analysis. Readers no doubt will learn state-of-the-art techniques from this book.-Hsun-Hsien Chang, Computing Reviews, March 2012My favorite chapters were on dynamic linear models and vector AR and vector ARMA models.-William Seaver, Technometrics, August 2011… a very modern entry to the field of time-series modelling, with a rich reference list of the current lit

  5. Biomedical Imaging and Computational Modeling in Biomechanics

    CERN Document Server

    Iacoviello, Daniela

    2013-01-01

    This book collects the state-of-art and new trends in image analysis and biomechanics. It covers a wide field of scientific and cultural topics, ranging from remodeling of bone tissue under the mechanical stimulus up to optimizing the performance of sports equipment, through the patient-specific modeling in orthopedics, microtomography and its application in oral and implant research, computational modeling in the field of hip prostheses, image based model development and analysis of the human knee joint, kinematics of the hip joint, micro-scale analysis of compositional and mechanical properties of dentin, automated techniques for cervical cell image analysis, and iomedical imaging and computational modeling in cardiovascular disease.   The book will be of interest to researchers, Ph.D students, and graduate students with multidisciplinary interests related to image analysis and understanding, medical imaging, biomechanics, simulation and modeling, experimental analysis.

  6. Computer modeling of commercial refrigerated warehouse facilities

    International Nuclear Information System (INIS)

    Nicoulin, C.V.; Jacobs, P.C.; Tory, S.

    1997-01-01

    The use of computer models to simulate the energy performance of large commercial refrigeration systems typically found in food processing facilities is an area of engineering practice that has seen little development to date. Current techniques employed in predicting energy consumption by such systems have focused on temperature bin methods of analysis. Existing simulation tools such as DOE2 are designed to model commercial buildings and grocery store refrigeration systems. The HVAC and Refrigeration system performance models in these simulations tools model equipment common to commercial buildings and groceries, and respond to energy-efficiency measures likely to be applied to these building types. The applicability of traditional building energy simulation tools to model refrigerated warehouse performance and analyze energy-saving options is limited. The paper will present the results of modeling work undertaken to evaluate energy savings resulting from incentives offered by a California utility to its Refrigerated Warehouse Program participants. The TRNSYS general-purpose transient simulation model was used to predict facility performance and estimate program savings. Custom TRNSYS components were developed to address modeling issues specific to refrigerated warehouse systems, including warehouse loading door infiltration calculations, an evaporator model, single-state and multi-stage compressor models, evaporative condenser models, and defrost energy requirements. The main focus of the paper will be on the modeling approach. The results from the computer simulations, along with overall program impact evaluation results, will also be presented

  7. Wing-Body Aeroelasticity Using Finite-Difference Fluid/Finite-Element Structural Equations on Parallel Computers

    Science.gov (United States)

    Byun, Chansup; Guruswamy, Guru P.; Kutler, Paul (Technical Monitor)

    1994-01-01

    In recent years significant advances have been made for parallel computers in both hardware and software. Now parallel computers have become viable tools in computational mechanics. Many application codes developed on conventional computers have been modified to benefit from parallel computers. Significant speedups in some areas have been achieved by parallel computations. For single-discipline use of both fluid dynamics and structural dynamics, computations have been made on wing-body configurations using parallel computers. However, only a limited amount of work has been completed in combining these two disciplines for multidisciplinary applications. The prime reason is the increased level of complication associated with a multidisciplinary approach. In this work, procedures to compute aeroelasticity on parallel computers using direct coupling of fluid and structural equations will be investigated for wing-body configurations. The parallel computer selected for computations is an Intel iPSC/860 computer which is a distributed-memory, multiple-instruction, multiple data (MIMD) computer with 128 processors. In this study, the computational efficiency issues of parallel integration of both fluid and structural equations will be investigated in detail. The fluid and structural domains will be modeled using finite-difference and finite-element approaches, respectively. Results from the parallel computer will be compared with those from the conventional computers using a single processor. This study will provide an efficient computational tool for the aeroelastic analysis of wing-body structures on MIMD type parallel computers.

  8. Computer methods for transient fluid-structure analysis of nuclear reactors

    International Nuclear Information System (INIS)

    Belytschko, T.; Liu, W.K.

    1985-01-01

    Fluid-structure interaction problems in nuclear engineering are categorized according to the dominant physical phenomena and the appropriate computational methods. Linear fluid models that are considered include acoustic fluids, incompressible fluids undergoing small disturbances, and small amplitude sloshing. Methods available in general-purpose codes for these linear fluid problems are described. For nonlinear fluid problems, the major features of alternative computational treatments are reviewed; some special-purpose and multipurpose computer codes applicable to these problems are then described. For illustration, some examples of nuclear reactor problems that entail coupled fluid-structure analysis are described along with computational results

  9. Computational modeling of allosteric regulation in the hsp90 chaperones: a statistical ensemble analysis of protein structure networks and allosteric communications.

    Directory of Open Access Journals (Sweden)

    Kristin Blacklock

    2014-06-01

    Full Text Available A fundamental role of the Hsp90 chaperone in regulating functional activity of diverse protein clients is essential for the integrity of signaling networks. In this work we have combined biophysical simulations of the Hsp90 crystal structures with the protein structure network analysis to characterize the statistical ensemble of allosteric interaction networks and communication pathways in the Hsp90 chaperones. We have found that principal structurally stable communities could be preserved during dynamic changes in the conformational ensemble. The dominant contribution of the inter-domain rigidity to the interaction networks has emerged as a common factor responsible for the thermodynamic stability of the active chaperone form during the ATPase cycle. Structural stability analysis using force constant profiling of the inter-residue fluctuation distances has identified a network of conserved structurally rigid residues that could serve as global mediating sites of allosteric communication. Mapping of the conformational landscape with the network centrality parameters has demonstrated that stable communities and mediating residues may act concertedly with the shifts in the conformational equilibrium and could describe the majority of functionally significant chaperone residues. The network analysis has revealed a relationship between structural stability, global centrality and functional significance of hotspot residues involved in chaperone regulation. We have found that allosteric interactions in the Hsp90 chaperone may be mediated by modules of structurally stable residues that display high betweenness in the global interaction network. The results of this study have suggested that allosteric interactions in the Hsp90 chaperone may operate via a mechanism that combines rapid and efficient communication by a single optimal pathway of structurally rigid residues and more robust signal transmission using an ensemble of suboptimal multiple

  10. The European computer model for optronic system performance prediction (ECOMOS)

    Science.gov (United States)

    Keßler, Stefan; Bijl, Piet; Labarre, Luc; Repasi, Endre; Wittenstein, Wolfgang; Bürsing, Helge

    2017-10-01

    ECOMOS is a multinational effort within the framework of an EDA Project Arrangement. Its aim is to provide a generally accepted and harmonized European computer model for computing nominal Target Acquisition (TA) ranges of optronic imagers operating in the Visible or thermal Infrared (IR). The project involves close co-operation of defence and security industry and public research institutes from France, Germany, Italy, The Netherlands and Sweden. ECOMOS uses and combines well-accepted existing European tools to build up a strong competitive position. This includes two TA models: the analytical TRM4 model and the image-based TOD model. In addition, it uses the atmosphere model MATISSE. In this paper, the central idea of ECOMOS is exposed. The overall software structure and the underlying models are shown and elucidated. The status of the project development is given as well as a short discussion of validation tests and an outlook on the future potential of simulation for sensor assessment.

  11. Applied Mathematics, Modelling and Computational Science

    CERN Document Server

    Kotsireas, Ilias; Makarov, Roman; Melnik, Roderick; Shodiev, Hasan

    2015-01-01

    The Applied Mathematics, Modelling, and Computational Science (AMMCS) conference aims to promote interdisciplinary research and collaboration. The contributions in this volume cover the latest research in mathematical and computational sciences, modeling, and simulation as well as their applications in natural and social sciences, engineering and technology, industry, and finance. The 2013 conference, the second in a series of AMMCS meetings, was held August 26–30 and organized in cooperation with AIMS and SIAM, with support from the Fields Institute in Toronto, and Wilfrid Laurier University. There were many young scientists at AMMCS-2013, both as presenters and as organizers. This proceedings contains refereed papers contributed by the participants of the AMMCS-2013 after the conference. This volume is suitable for researchers and graduate students, mathematicians and engineers, industrialists, and anyone who would like to delve into the interdisciplinary research of applied and computational mathematics ...

  12. Description of mathematical models and computer programs

    International Nuclear Information System (INIS)

    1977-01-01

    The paper gives a description of mathematical models and computer programs for analysing possible strategies for spent fuel management, with emphasis on economic analysis. The computer programs developed, describe the material flows, facility construction schedules, capital investment schedules and operating costs for the facilities used in managing the spent fuel. The computer programs use a combination of simulation and optimization procedures for the economic analyses. Many of the fuel cycle steps (such as spent fuel discharges, storage at the reactor, and transport to the RFCC) are described in physical and economic terms through simulation modeling, while others (such as reprocessing plant size and commissioning schedules, interim storage facility commissioning schedules etc.) are subjected to economic optimization procedures to determine the approximate lowest-cost plans from among the available feasible alternatives

  13. Integrating interactive computational modeling in biology curricula.

    Directory of Open Access Journals (Sweden)

    Tomáš Helikar

    2015-03-01

    Full Text Available While the use of computer tools to simulate complex processes such as computer circuits is normal practice in fields like engineering, the majority of life sciences/biological sciences courses continue to rely on the traditional textbook and memorization approach. To address this issue, we explored the use of the Cell Collective platform as a novel, interactive, and evolving pedagogical tool to foster student engagement, creativity, and higher-level thinking. Cell Collective is a Web-based platform used to create and simulate dynamical models of various biological processes. Students can create models of cells, diseases, or pathways themselves or explore existing models. This technology was implemented in both undergraduate and graduate courses as a pilot study to determine the feasibility of such software at the university level. First, a new (In Silico Biology class was developed to enable students to learn biology by "building and breaking it" via computer models and their simulations. This class and technology also provide a non-intimidating way to incorporate mathematical and computational concepts into a class with students who have a limited mathematical background. Second, we used the technology to mediate the use of simulations and modeling modules as a learning tool for traditional biological concepts, such as T cell differentiation or cell cycle regulation, in existing biology courses. Results of this pilot application suggest that there is promise in the use of computational modeling and software tools such as Cell Collective to provide new teaching methods in biology and contribute to the implementation of the "Vision and Change" call to action in undergraduate biology education by providing a hands-on approach to biology.

  14. Integrating interactive computational modeling in biology curricula.

    Science.gov (United States)

    Helikar, Tomáš; Cutucache, Christine E; Dahlquist, Lauren M; Herek, Tyler A; Larson, Joshua J; Rogers, Jim A

    2015-03-01

    While the use of computer tools to simulate complex processes such as computer circuits is normal practice in fields like engineering, the majority of life sciences/biological sciences courses continue to rely on the traditional textbook and memorization approach. To address this issue, we explored the use of the Cell Collective platform as a novel, interactive, and evolving pedagogical tool to foster student engagement, creativity, and higher-level thinking. Cell Collective is a Web-based platform used to create and simulate dynamical models of various biological processes. Students can create models of cells, diseases, or pathways themselves or explore existing models. This technology was implemented in both undergraduate and graduate courses as a pilot study to determine the feasibility of such software at the university level. First, a new (In Silico Biology) class was developed to enable students to learn biology by "building and breaking it" via computer models and their simulations. This class and technology also provide a non-intimidating way to incorporate mathematical and computational concepts into a class with students who have a limited mathematical background. Second, we used the technology to mediate the use of simulations and modeling modules as a learning tool for traditional biological concepts, such as T cell differentiation or cell cycle regulation, in existing biology courses. Results of this pilot application suggest that there is promise in the use of computational modeling and software tools such as Cell Collective to provide new teaching methods in biology and contribute to the implementation of the "Vision and Change" call to action in undergraduate biology education by providing a hands-on approach to biology.

  15. Perceptual organization in computer vision - A review and a proposal for a classificatory structure

    Science.gov (United States)

    Sarkar, Sudeep; Boyer, Kim L.

    1993-01-01

    The evolution of perceptual organization in biological vision, and its necessity in advanced computer vision systems, arises from the characteristic that perception, the extraction of meaning from sensory input, is an intelligent process. This is particularly so for high order organisms and, analogically, for more sophisticated computational models. The role of perceptual organization in computer vision systems is explored. This is done from four vantage points. First, a brief history of perceptual organization research in both humans and computer vision is offered. Next, a classificatory structure in which to cast perceptual organization research to clarify both the nomenclature and the relationships among the many contributions is proposed. Thirdly, the perceptual organization work in computer vision in the context of this classificatory structure is reviewed. Finally, the array of computational techniques applied to perceptual organization problems in computer vision is surveyed.

  16. Computer Modelling of Photochemical Smog Formation

    Science.gov (United States)

    Huebert, Barry J.

    1974-01-01

    Discusses a computer program that has been used in environmental chemistry courses as an example of modelling as a vehicle for teaching chemical dynamics, and as a demonstration of some of the factors which affect the production of smog. (Author/GS)

  17. A Computational Model of Fraction Arithmetic

    Science.gov (United States)

    Braithwaite, David W.; Pyke, Aryn A.; Siegler, Robert S.

    2017-01-01

    Many children fail to master fraction arithmetic even after years of instruction, a failure that hinders their learning of more advanced mathematics as well as their occupational success. To test hypotheses about why children have so many difficulties in this area, we created a computational model of fraction arithmetic learning and presented it…

  18. Model Checking - Automated Verification of Computational Systems

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 7. Model Checking - Automated Verification of Computational Systems. Madhavan Mukund. General Article Volume 14 Issue 7 July 2009 pp 667-681. Fulltext. Click here to view fulltext PDF. Permanent link:

  19. Computational Modeling of Complex Protein Activity Networks

    NARCIS (Netherlands)

    Schivo, Stefano; Leijten, Jeroen; Karperien, Marcel; Post, Janine N.; Prignet, Claude

    2017-01-01

    Because of the numerous entities interacting, the complexity of the networks that regulate cell fate makes it impossible to analyze and understand them using the human brain alone. Computational modeling is a powerful method to unravel complex systems. We recently described the development of a

  20. Computer Modeling of Platinum Reforming Reactors | Momoh ...

    African Journals Online (AJOL)

    This paper, instead of using a theoretical approach has considered a computer model as means of assessing the reformate composition for three-stage fixed bed reactors in platforming unit. This is done by identifying many possible hydrocarbon transformation reactions that are peculiar to the process unit, identify the ...

  1. Particle modeling of plasmas computational plasma physics

    International Nuclear Information System (INIS)

    Dawson, J.M.

    1991-01-01

    Recently, through the development of supercomputers, a powerful new method for exploring plasmas has emerged; it is computer modeling of plasmas. Such modeling can duplicate many of the complex processes that go on in a plasma and allow scientists to understand what the important processes are. It helps scientists gain an intuition about this complex state of matter. It allows scientists and engineers to explore new ideas on how to use plasma before building costly experiments; it allows them to determine if they are on the right track. It can duplicate the operation of devices and thus reduce the need to build complex and expensive devices for research and development. This is an exciting new endeavor that is in its infancy, but which can play an important role in the scientific and technological competitiveness of the US. There are a wide range of plasma models that are in use. There are particle models, fluid models, hybrid particle fluid models. These can come in many forms, such as explicit models, implicit models, reduced dimensional models, electrostatic models, magnetostatic models, electromagnetic models, and almost an endless variety of other models. Here the author will only discuss particle models. He will give a few examples of the use of such models; these will be taken from work done by the Plasma Modeling Group at UCLA because he is most familiar with work. However, it only gives a small view of the wide range of work being done around the US, or for that matter around the world

  2. Reproducibility in Computational Neuroscience Models and Simulations

    Science.gov (United States)

    McDougal, Robert A.; Bulanova, Anna S.; Lytton, William W.

    2016-01-01

    Objective Like all scientific research, computational neuroscience research must be reproducible. Big data science, including simulation research, cannot depend exclusively on journal articles as the method to provide the sharing and transparency required for reproducibility. Methods Ensuring model reproducibility requires the use of multiple standard software practices and tools, including version control, strong commenting and documentation, and code modularity. Results Building on these standard practices, model sharing sites and tools have been developed that fit into several categories: 1. standardized neural simulators, 2. shared computational resources, 3. declarative model descriptors, ontologies and standardized annotations; 4. model sharing repositories and sharing standards. Conclusion A number of complementary innovations have been proposed to enhance sharing, transparency and reproducibility. The individual user can be encouraged to make use of version control, commenting, documentation and modularity in development of models. The community can help by requiring model sharing as a condition of publication and funding. Significance Model management will become increasingly important as multiscale models become larger, more detailed and correspondingly more difficult to manage by any single investigator or single laboratory. Additional big data management complexity will come as the models become more useful in interpreting experiments, thus increasing the need to ensure clear alignment between modeling data, both parameters and results, and experiment. PMID:27046845

  3. Applied modelling and computing in social science

    CERN Document Server

    Povh, Janez

    2015-01-01

    In social science outstanding results are yielded by advanced simulation methods, based on state of the art software technologies and an appropriate combination of qualitative and quantitative methods. This book presents examples of successful applications of modelling and computing in social science: business and logistic process simulation and optimization, deeper knowledge extractions from big data, better understanding and predicting of social behaviour and modelling health and environment changes.

  4. Validation of a phytoremediation computer model

    Energy Technology Data Exchange (ETDEWEB)

    Corapcioglu, M Y; Sung, K; Rhykerd, R L; Munster, C; Drew, M [Texas A and M Univ., College Station, TX (United States)

    1999-01-01

    The use of plants to stimulate remediation of contaminated soil is an effective, low-cost cleanup method which can be applied to many different sites. A phytoremediation computer model has been developed to simulate how recalcitrant hydrocarbons interact with plant roots in unsaturated soil. A study was conducted to provide data to validate and calibrate the model. During the study, lysimeters were constructed and filled with soil contaminated with 10 [mg kg[sub -1

  5. Partitioned Fluid-Structure Interaction for Full Rotor Computations Using CFD

    DEFF Research Database (Denmark)

    Heinz, Joachim Christian

    ) based aerodynamic model which is computationally cheap but includes several limitations and corrections in order to account for three-dimensional and unsteady eects. The present work discusses the development of an aero-elastic simulation tool where high-fidelity computational fluid dynamics (CFD......) is used to model the aerodynamics of the flexible wind turbine rotor. Respective CFD computations are computationally expensive but do not show the limitations of the BEM-based models. It is one of the first times that high-fidelity fluid-structure interaction (FSI) simulations are used to model the aero......-elastic response of an entire wind turbine rotor. The work employs a partitioned FSI coupling between the multi-body-based structural model of the aero-elastic solver HAWC2 and the finite volume CFD solver EllipSys3D. In order to establish an FSI coupling of sufficient time accuracy and sufficient numerical...

  6. Interactive computer graphics and its role in control system design of large space structures

    Science.gov (United States)

    Reddy, A. S. S. R.

    1985-01-01

    This paper attempts to show the relevance of interactive computer graphics in the design of control systems to maintain attitude and shape of large space structures to accomplish the required mission objectives. The typical phases of control system design, starting from the physical model such as modeling the dynamics, modal analysis, and control system design methodology are reviewed and the need of the interactive computer graphics is demonstrated. Typical constituent parts of large space structures such as free-free beams and free-free plates are used to demonstrate the complexity of the control system design and the effectiveness of the interactive computer graphics.

  7. Fast loop modeling for protein structures

    Science.gov (United States)

    Zhang, Jiong; Nguyen, Son; Shang, Yi; Xu, Dong; Kosztin, Ioan

    2015-03-01

    X-ray crystallography is the main method for determining 3D protein structures. In many cases, however, flexible loop regions of proteins cannot be resolved by this approach. This leads to incomplete structures in the protein data bank, preventing further computational study and analysis of these proteins. For instance, all-atom molecular dynamics (MD) simulation studies of structure-function relationship require complete protein structures. To address this shortcoming, we have developed and implemented an efficient computational method for building missing protein loops. The method is database driven and uses deep learning and multi-dimensional scaling algorithms. We have implemented the method as a simple stand-alone program, which can also be used as a plugin in existing molecular modeling software, e.g., VMD. The quality and stability of the generated structures are assessed and tested via energy scoring functions and by equilibrium MD simulations. The proposed method can also be used in template-based protein structure prediction. Work supported by the National Institutes of Health [R01 GM100701]. Computer time was provided by the University of Missouri Bioinformatics Consortium.

  8. Automating sensitivity analysis of computer models using computer calculus

    International Nuclear Information System (INIS)

    Oblow, E.M.; Pin, F.G.

    1986-01-01

    An automated procedure for performing sensitivity analysis has been developed. The procedure uses a new FORTRAN compiler with computer calculus capabilities to generate the derivatives needed to set up sensitivity equations. The new compiler is called GRESS - Gradient Enhanced Software System. Application of the automated procedure with direct and adjoint sensitivity theory for the analysis of non-linear, iterative systems of equations is discussed. Calculational efficiency consideration and techniques for adjoint sensitivity analysis are emphasized. The new approach is found to preserve the traditional advantages of adjoint theory while removing the tedious human effort previously needed to apply this theoretical methodology. Conclusions are drawn about the applicability of the automated procedure in numerical analysis and large-scale modelling sensitivity studies

  9. Automating sensitivity analysis of computer models using computer calculus

    International Nuclear Information System (INIS)

    Oblow, E.M.; Pin, F.G.

    1985-01-01

    An automated procedure for performing sensitivity analyses has been developed. The procedure uses a new FORTRAN compiler with computer calculus capabilities to generate the derivatives needed to set up sensitivity equations. The new compiler is called GRESS - Gradient Enhanced Software System. Application of the automated procedure with ''direct'' and ''adjoint'' sensitivity theory for the analysis of non-linear, iterative systems of equations is discussed. Calculational efficiency consideration and techniques for adjoint sensitivity analysis are emphasized. The new approach is found to preserve the traditional advantages of adjoint theory while removing the tedious human effort previously needed to apply this theoretical methodology. Conclusions are drawn about the applicability of the automated procedure in numerical analysis and large-scale modelling sensitivity studies. 24 refs., 2 figs

  10. Grid computing in large pharmaceutical molecular modeling.

    Science.gov (United States)

    Claus, Brian L; Johnson, Stephen R

    2008-07-01

    Most major pharmaceutical companies have employed grid computing to expand their compute resources with the intention of minimizing additional financial expenditure. Historically, one of the issues restricting widespread utilization of the grid resources in molecular modeling is the limited set of suitable applications amenable to coarse-grained parallelization. Recent advances in grid infrastructure technology coupled with advances in application research and redesign will enable fine-grained parallel problems, such as quantum mechanics and molecular dynamics, which were previously inaccessible to the grid environment. This will enable new science as well as increase resource flexibility to load balance and schedule existing workloads.

  11. Attacker Modelling in Ubiquitous Computing Systems

    DEFF Research Database (Denmark)

    Papini, Davide

    in with our everyday life. This future is visible to everyone nowadays: terms like smartphone, cloud, sensor, network etc. are widely known and used in our everyday life. But what about the security of such systems. Ubiquitous computing devices can be limited in terms of energy, computing power and memory...... attacker remain somehow undened and still under extensive investigation. This Thesis explores the nature of the ubiquitous attacker with a focus on how she interacts with the physical world and it denes a model that captures the abilities of the attacker. Furthermore a quantitative implementation...

  12. Structural Identifiability of Dynamic Systems Biology Models.

    Science.gov (United States)

    Villaverde, Alejandro F; Barreiro, Antonio; Papachristodoulou, Antonis

    2016-10-01

    A powerful way of gaining insight into biological systems is by creating a nonlinear differential equation model, which usually contains many unknown parameters. Such a model is called structurally identifiable if it is possible to determine the values of its parameters from measurements of the model outputs. Structural identifiability is a prerequisite for parameter estimation, and should be assessed before exploiting a model. However, this analysis is seldom performed due to the high computational cost involved in the necessary symbolic calculations, which quickly becomes prohibitive as the problem size increases. In this paper we show how to analyse the structural identifiability of a very general class of nonlinear models by extending methods originally developed for studying observability. We present results about models whose identifiability had not been previously determined, report unidentifiabilities that had not been found before, and show how to modify those unidentifiable models to make them identifiable. This method helps prevent problems caused by lack of identifiability analysis, which can compromise the success of tasks such as experiment design, parameter estimation, and model-based optimization. The procedure is called STRIKE-GOLDD (STRuctural Identifiability taKen as Extended-Generalized Observability with Lie Derivatives and Decomposition), and it is implemented in a MATLAB toolbox which is available as open source software. The broad applicability of this approach facilitates the analysis of the increasingly complex models used in systems biology and other areas.

  13. Recent developments of the NESSUS probabilistic structural analysis computer program

    Science.gov (United States)

    Millwater, H.; Wu, Y.-T.; Torng, T.; Thacker, B.; Riha, D.; Leung, C. P.

    1992-01-01

    The NESSUS probabilistic structural analysis computer program combines state-of-the-art probabilistic algorithms with general purpose structural analysis methods to compute the probabilistic response and the reliability of engineering structures. Uncertainty in loading, material properties, geometry, boundary conditions and initial conditions can be simulated. The structural analysis methods include nonlinear finite element and boundary element methods. Several probabilistic algorithms are available such as the advanced mean value method and the adaptive importance sampling method. The scope of the code has recently been expanded to include probabilistic life and fatigue prediction of structures in terms of component and system reliability and risk analysis of structures considering cost of failure. The code is currently being extended to structural reliability considering progressive crack propagation. Several examples are presented to demonstrate the new capabilities.

  14. Climate models on massively parallel computers

    International Nuclear Information System (INIS)

    Vitart, F.; Rouvillois, P.

    1993-01-01

    First results got on massively parallel computers (Multiple Instruction Multiple Data and Simple Instruction Multiple Data) allow to consider building of coupled models with high resolutions. This would make possible simulation of thermoaline circulation and other interaction phenomena between atmosphere and ocean. The increasing of computers powers, and then the improvement of resolution will go us to revise our approximations. Then hydrostatic approximation (in ocean circulation) will not be valid when the grid mesh will be of a dimension lower than a few kilometers: We shall have to find other models. The expert appraisement got in numerical analysis at the Center of Limeil-Valenton (CEL-V) will be used again to imagine global models taking in account atmosphere, ocean, ice floe and biosphere, allowing climate simulation until a regional scale

  15. Rough – Granular Computing knowledge discovery models

    Directory of Open Access Journals (Sweden)

    Mohammed M. Eissa

    2016-11-01

    Full Text Available Medical domain has become one of the most important areas of research in order to richness huge amounts of medical information about the symptoms of diseases and how to distinguish between them to diagnose it correctly. Knowledge discovery models play vital role in refinement and mining of medical indicators to help medical experts to settle treatment decisions. This paper introduces four hybrid Rough – Granular Computing knowledge discovery models based on Rough Sets Theory, Artificial Neural Networks, Genetic Algorithm and Rough Mereology Theory. A comparative analysis of various knowledge discovery models that use different knowledge discovery techniques for data pre-processing, reduction, and data mining supports medical experts to extract the main medical indicators, to reduce the misdiagnosis rates and to improve decision-making for medical diagnosis and treatment. The proposed models utilized two medical datasets: Coronary Heart Disease dataset and Hepatitis C Virus dataset. The main purpose of this paper was to explore and evaluate the proposed models based on Granular Computing methodology for knowledge extraction according to different evaluation criteria for classification of medical datasets. Another purpose is to make enhancement in the frame of KDD processes for supervised learning using Granular Computing methodology.

  16. 40 CFR 194.23 - Models and computer codes.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Models and computer codes. 194.23... General Requirements § 194.23 Models and computer codes. (a) Any compliance application shall include: (1... obtain stable solutions; (iv) Computer models accurately implement the numerical models; i.e., computer...

  17. Advances in Computational Stability Analysis of Composite Aerospace Structures

    International Nuclear Information System (INIS)

    Degenhardt, R.; Araujo, F. C. de

    2010-01-01

    European aircraft industry demands for reduced development and operating costs. Structural weight reduction by exploitation of structural reserves in composite aerospace structures contributes to this aim, however, it requires accurate and experimentally validated stability analysis of real structures under realistic loading conditions. This paper presents different advances from the area of computational stability analysis of composite aerospace structures which contribute to that field. For stringer stiffened panels main results of the finished EU project COCOMAT are given. It investigated the exploitation of reserves in primary fibre composite fuselage structures through an accurate and reliable simulation of postbuckling and collapse. For unstiffened cylindrical composite shells a proposal for a new design method is presented.

  18. Numerical Modelling of Structures with Uncertainties

    Directory of Open Access Journals (Sweden)

    Kahsin Maciej

    2017-04-01

    Full Text Available The nature of environmental interactions, as well as large dimensions and complex structure of marine offshore objects, make designing, building and operation of these objects a great challenge. This is the reason why a vast majority of investment cases of this type include structural analysis, performed using scaled laboratory models and complemented by extended computer simulations. The present paper focuses on FEM modelling of the offshore wind turbine supporting structure. Then problem is studied using the modal analysis, sensitivity analysis, as well as the design of experiment (DOE and response surface model (RSM methods. The results of modal analysis based simulations were used for assessing the quality of the FEM model against the data measured during the experimental modal analysis of the scaled laboratory model for different support conditions. The sensitivity analysis, in turn, has provided opportunities for assessing the effect of individual FEM model parameters on the dynamic response of the examined supporting structure. The DOE and RSM methods allowed to determine the effect of model parameter changes on the supporting structure response.

  19. Geometric and computer-aided spline hob modeling

    Science.gov (United States)

    Brailov, I. G.; Myasoedova, T. M.; Panchuk, K. L.; Krysova, I. V.; Rogoza, YU A.

    2018-03-01

    The paper considers acquiring the spline hob geometric model. The objective of the research is the development of a mathematical model of spline hob for spline shaft machining. The structure of the spline hob is described taking into consideration the motion in parameters of the machine tool system of cutting edge positioning and orientation. Computer-aided study is performed with the use of CAD and on the basis of 3D modeling methods. Vector representation of cutting edge geometry is accepted as the principal method of spline hob mathematical model development. The paper defines the correlations described by parametric vector functions representing helical cutting edges designed for spline shaft machining with consideration for helical movement in two dimensions. An application for acquiring the 3D model of spline hob is developed on the basis of AutoLISP for AutoCAD environment. The application presents the opportunity for the use of the acquired model for milling process imitation. An example of evaluation, analytical representation and computer modeling of the proposed geometrical model is reviewed. In the mentioned example, a calculation of key spline hob parameters assuring the capability of hobbing a spline shaft of standard design is performed. The polygonal and solid spline hob 3D models are acquired by the use of imitational computer modeling.

  20. Computational Aerodynamic Modeling of Small Quadcopter Vehicles

    Science.gov (United States)

    Yoon, Seokkwan; Ventura Diaz, Patricia; Boyd, D. Douglas; Chan, William M.; Theodore, Colin R.

    2017-01-01

    High-fidelity computational simulations have been performed which focus on rotor-fuselage and rotor-rotor aerodynamic interactions of small quad-rotor vehicle systems. The three-dimensional unsteady Navier-Stokes equations are solved on overset grids using high-order accurate schemes, dual-time stepping, low Mach number preconditioning, and hybrid turbulence modeling. Computational results for isolated rotors are shown to compare well with available experimental data. Computational results in hover reveal the differences between a conventional configuration where the rotors are mounted above the fuselage and an unconventional configuration where the rotors are mounted below the fuselage. Complex flow physics in forward flight is investigated. The goal of this work is to demonstrate that understanding of interactional aerodynamics can be an important factor in design decisions regarding rotor and fuselage placement for next-generation multi-rotor drones.

  1. Computer-aided visualization of database structural relationships

    International Nuclear Information System (INIS)

    Cahn, D.F.

    1980-04-01

    Interactive computer graphic displays can be extremely useful in augmenting understandability of data structures. In complexly interrelated domains such as bibliographic thesauri and energy information systems, node and link displays represent one such tool. This paper presents examples of data structure representations found useful in these domains and discusses some of their generalizable components. 2 figures

  2. Structure problems in the analog computation; Problemes de structure dans le calcul analogique

    Energy Technology Data Exchange (ETDEWEB)

    Braffort, P L [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1957-07-01

    The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)

  3. Structure problems in the analog computation; Problemes de structure dans le calcul analogique

    Energy Technology Data Exchange (ETDEWEB)

    Braffort, P.L. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1957-07-01

    The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)

  4. Structural dynamic modifications via models

    Indian Academy of Sciences (India)

    The study shows that as many as half of the matrix ... the dynamicist's analytical modelling skill which would appear both in the numerator as. Figure 2. ..... Brandon J A 1990 Strategies for structural dynamic modification (New York: John Wiley).

  5. Structure-Based Turbulence Model

    National Research Council Canada - National Science Library

    Reynolds, W

    2000-01-01

    .... Maire carried out this work as part of his Phi) research. During the award period we began to explore ways to simplify the structure-based modeling so that it could be used in repetitive engineering calculations...

  6. Probabilistic modeling of timber structures

    DEFF Research Database (Denmark)

    Köhler, Jochen; Sørensen, John Dalsgaard; Faber, Michael Havbro

    2007-01-01

    The present paper contains a proposal for the probabilistic modeling of timber material properties. It is produced in the context of the Probabilistic Model Code (PMC) of the Joint Committee on Structural Safety (JCSS) [Joint Committee of Structural Safety. Probabilistic Model Code, Internet...... Publication: www.jcss.ethz.ch; 2001] and of the COST action E24 ‘Reliability of Timber Structures' [COST Action E 24, Reliability of timber structures. Several meetings and Publications, Internet Publication: http://www.km.fgg.uni-lj.si/coste24/coste24.htm; 2005]. The present proposal is based on discussions...... and comments from participants of the COST E24 action and the members of the JCSS. The paper contains a description of the basic reference properties for timber strength parameters and ultimate limit state equations for timber components. The recommended probabilistic model for these basic properties...

  7. Computational modeling of the structure and the ionic conductivity of the solid electrolyte materials Li3AsS4 and its Ge substitutions

    Science.gov (United States)

    Al-Qawasmeh, Ahmad; Holzwarth, N. A. W.

    Oak Ridge National Laboratory (G. Sahu et al.) reported that the substitution of Ge into Li3AsS4 leads to the composition Li3.334Ge0.334As0.666S4 with impressively high ionic conductivity . We use ab initio calculations to examine the structural relationships and the ionic conductivity mechanisms for pure Li3AsS4, Li3.334Ge0.334As0.666S4, and other compositions of these electrolytes. Supported by NSF Grant DMR-1105485 and 1507942 and WFU's DEAC cluster.

  8. Temporal structures in shell models

    DEFF Research Database (Denmark)

    Okkels, F.

    2001-01-01

    The intermittent dynamics of the turbulent Gledzer, Ohkitani, and Yamada shell-model is completely characterized by a single type of burstlike structure, which moves through the shells like a front. This temporal structure is described by the dynamics of the instantaneous configuration of the shell...

  9. Structuring very large domain models

    DEFF Research Database (Denmark)

    Störrle, Harald

    2010-01-01

    View/Viewpoint approaches like IEEE 1471-2000, or Kruchten's 4+1-view model are used to structure software architectures at a high level of granularity. While research has focused on architectural languages and with consistency between multiple views, practical questions such as the structuring a...

  10. Protein 3D structure computed from evolutionary sequence variation.

    Directory of Open Access Journals (Sweden)

    Debora S Marks

    Full Text Available The evolutionary trajectory of a protein through sequence space is constrained by its function. Collections of sequence homologs record the outcomes of millions of evolutionary experiments in which the protein evolves according to these constraints. Deciphering the evolutionary record held in these sequences and exploiting it for predictive and engineering purposes presents a formidable challenge. The potential benefit of solving this challenge is amplified by the advent of inexpensive high-throughput genomic sequencing.In this paper we ask whether we can infer evolutionary constraints from a set of sequence homologs of a protein. The challenge is to distinguish true co-evolution couplings from the noisy set of observed correlations. We address this challenge using a maximum entropy model of the protein sequence, constrained by the statistics of the multiple sequence alignment, to infer residue pair couplings. Surprisingly, we find that the strength of these inferred couplings is an excellent predictor of residue-residue proximity in folded structures. Indeed, the top-scoring residue couplings are sufficiently accurate and well-distributed to define the 3D protein fold with remarkable accuracy.We quantify this observation by computing, from sequence alone, all-atom 3D structures of fifteen test proteins from different fold classes, ranging in size from 50 to 260 residues, including a G-protein coupled receptor. These blinded inferences are de novo, i.e., they do not use homology modeling or sequence-similar fragments from known structures. The co-evolution signals provide sufficient information to determine accurate 3D protein structure to 2.7-4.8 Å C(α-RMSD error relative to the observed structure, over at least two-thirds of the protein (method called EVfold, details at http://EVfold.org. This discovery provides insight into essential interactions constraining protein evolution and will facilitate a comprehensive survey of the universe of

  11. Computer model for harmonic ultrasound imaging.

    Science.gov (United States)

    Li, Y; Zagzebski, J A

    2000-01-01

    Harmonic ultrasound imaging has received great attention from ultrasound scanner manufacturers and researchers. In this paper, we present a computer model that can generate realistic harmonic images. In this model, the incident ultrasound is modeled after the "KZK" equation, and the echo signal is modeled using linear propagation theory because the echo signal is much weaker than the incident pulse. Both time domain and frequency domain numerical solutions to the "KZK" equation were studied. Realistic harmonic images of spherical lesion phantoms were generated for scans by a circular transducer. This model can be a very useful tool for studying the harmonic buildup and dissipation processes in a nonlinear medium, and it can be used to investigate a wide variety of topics related to B-mode harmonic imaging.

  12. Cyberinfrastructure to Support Collaborative and Reproducible Computational Hydrologic Modeling

    Science.gov (United States)

    Goodall, J. L.; Castronova, A. M.; Bandaragoda, C.; Morsy, M. M.; Sadler, J. M.; Essawy, B.; Tarboton, D. G.; Malik, T.; Nijssen, B.; Clark, M. P.; Liu, Y.; Wang, S. W.

    2017-12-01

    Creating cyberinfrastructure to support reproducibility of computational hydrologic models is an important research challenge. Addressing this challenge requires open and reusable code and data with machine and human readable metadata, organized in ways that allow others to replicate results and verify published findings. Specific digital objects that must be tracked for reproducible computational hydrologic modeling include (1) raw initial datasets, (2) data processing scripts used to clean and organize the data, (3) processed model inputs, (4) model results, and (5) the model code with an itemization of all software dependencies and computational requirements. HydroShare is a cyberinfrastructure under active development designed to help users store, share, and publish digital research products in order to improve reproducibility in computational hydrology, with an architecture supporting hydrologic-specific resource metadata. Researchers can upload data required for modeling, add hydrology-specific metadata to these resources, and use the data directly within HydroShare.org for collaborative modeling using tools like CyberGIS, Sciunit-CLI, and JupyterHub that have been integrated with HydroShare to run models using notebooks, Docker containers, and cloud resources. Current research aims to implement the Structure For Unifying Multiple Modeling Alternatives (SUMMA) hydrologic model within HydroShare to support hypothesis-driven hydrologic modeling while also taking advantage of the HydroShare cyberinfrastructure. The goal of this integration is to create the cyberinfrastructure that supports hypothesis-driven model experimentation, education, and training efforts by lowering barriers to entry, reducing the time spent on informatics technology and software development, and supporting collaborative research within and across research groups.

  13. Computer modelling of superconductive fault current limiters

    Energy Technology Data Exchange (ETDEWEB)

    Weller, R.A.; Campbell, A.M.; Coombs, T.A.; Cardwell, D.A.; Storey, R.J. [Cambridge Univ. (United Kingdom). Interdisciplinary Research Centre in Superconductivity (IRC); Hancox, J. [Rolls Royce, Applied Science Division, Derby (United Kingdom)

    1998-05-01

    Investigations are being carried out on the use of superconductors for fault current limiting applications. A number of computer programs are being developed to predict the behavior of different `resistive` fault current limiter designs under a variety of fault conditions. The programs achieve solution by iterative methods based around real measured data rather than theoretical models in order to achieve accuracy at high current densities. (orig.) 5 refs.

  14. Computational fluid dynamics modelling in cardiovascular medicine.

    Science.gov (United States)

    Morris, Paul D; Narracott, Andrew; von Tengg-Kobligk, Hendrik; Silva Soto, Daniel Alejandro; Hsiao, Sarah; Lungu, Angela; Evans, Paul; Bressloff, Neil W; Lawford, Patricia V; Hose, D Rodney; Gunn, Julian P

    2016-01-01

    This paper reviews the methods, benefits and challenges associated with the adoption and translation of computational fluid dynamics (CFD) modelling within cardiovascular medicine. CFD, a specialist area of mathematics and a branch of fluid mechanics, is used routinely in a diverse range of safety-critical engineering systems, which increasingly is being applied to the cardiovascular system. By facilitating rapid, economical, low-risk prototyping, CFD modelling has already revolutionised research and development of devices such as stents, valve prostheses, and ventricular assist devices. Combined with cardiovascular imaging, CFD simulation enables detailed characterisation of complex physiological pressure and flow fields and the computation of metrics which cannot be directly measured, for example, wall shear stress. CFD models are now being translated into clinical tools for physicians to use across the spectrum of coronary, valvular, congenital, myocardial and peripheral vascular diseases. CFD modelling is apposite for minimally-invasive patient assessment. Patient-specific (incorporating data unique to the individual) and multi-scale (combining models of different length- and time-scales) modelling enables individualised risk prediction and virtual treatment planning. This represents a significant departure from traditional dependence upon registry-based, population-averaged data. Model integration is progressively moving towards 'digital patient' or 'virtual physiological human' representations. When combined with population-scale numerical models, these models have the potential to reduce the cost, time and risk associated with clinical trials. The adoption of CFD modelling signals a new era in cardiovascular medicine. While potentially highly beneficial, a number of academic and commercial groups are addressing the associated methodological, regulatory, education- and service-related challenges. Published by the BMJ Publishing Group Limited. For permission

  15. Fatgraph models of RNA structure

    Directory of Open Access Journals (Sweden)

    Huang Fenix

    2017-01-01

    Full Text Available In this review paper we discuss fatgraphs as a conceptual framework for RNA structures. We discuss various notions of coarse-grained RNA structures and relate them to fatgraphs.We motivate and discuss the main intuition behind the fatgraph model and showcase its applicability to canonical as well as noncanonical base pairs. Recent discoveries regarding novel recursions of pseudoknotted (pk configurations as well as their translation into context-free grammars for pk-structures are discussed. This is shown to allow for extending the concept of partition functions of sequences w.r.t. a fixed structure having non-crossing arcs to pk-structures. We discuss minimum free energy folding of pk-structures and combine these above results outlining how to obtain an inverse folding algorithm for PK structures.

  16. Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity Relationship

    Directory of Open Access Journals (Sweden)

    Jerzy Leszczynski

    2000-10-01

    Full Text Available The triazines are a group of chemically similar herbicides including atrazine, cyanazine, and propazine, primarily used to control broadleaf weeds. About 64 to 80 million lbs of atrazine alone are used each year in the United States, making it one of the two most widely used pesticides in the country. All triazines are somewhat persistent in water and mobile in soil. They are among the most frequently detected pesticides in groundwater. They are considered as possible human carcinogens (Group C based on an increase in mammary gland tumors in female laboratory animals. In this research, we performed the Microtox Assay to investigate the acute toxicity of a significant number of triazines including atrazine, atraton, ametryne, bladex, prometryne, and propazine, and some of their degradation products including atrazine desethyl, atrazine deisopropyl, and didealkyled triazine. Tests were carried out as described by Azur Environmental [1]. The procedure measured the relative acute toxicity of triazines, producing data for the calculation of triazine concentrations effecting 50% reduction in bioluminescence (EC50s. Quantitative structure-activity relationships (QSAR were examined based on the molecular properties obtained from quantum mechanical predictions performed for each compound. Toxicity tests yielded EC50 values of 39.87, 273.20, 226.80, 36.96, 81.86, 82.68, 12.74, 11.80, and 78.50 mg/L for atrazine, propazine, prometryne, atraton, atrazine desethyl, atrazine deisopropyl, didealkylated triazine, ametryne, and bladex, respectively; indicating that ametryne was the most toxic chemical while propazine was the least toxic. QSAR evaluation resulted in a coefficient of determination (r2 of 0.86, indicating a good value of toxicity prediction based on the chemical structures/properties of tested triazines.

  17. Analytical performance modeling for computer systems

    CERN Document Server

    Tay, Y C

    2013-01-01

    This book is an introduction to analytical performance modeling for computer systems, i.e., writing equations to describe their performance behavior. It is accessible to readers who have taken college-level courses in calculus and probability, networking and operating systems. This is not a training manual for becoming an expert performance analyst. Rather, the objective is to help the reader construct simple models for analyzing and understanding the systems that they are interested in.Describing a complicated system abstractly with mathematical equations requires a careful choice of assumpti

  18. The deterministic computational modelling of radioactivity

    International Nuclear Information System (INIS)

    Damasceno, Ralf M.; Barros, Ricardo C.

    2009-01-01

    This paper describes a computational applicative (software) that modelling the simply radioactive decay, the stable nuclei decay, and tbe chain decay directly coupled with superior limit of thirteen radioactive decays, and a internal data bank with the decay constants of the various existent decays, facilitating considerably the use of program by people who does not have access to the program are not connected to the nuclear area; this makes access of the program to people that do not have acknowledgment of that area. The paper presents numerical results for typical problem-models

  19. Cloud Computing, Tieto Cloud Server Model

    OpenAIRE

    Suikkanen, Saara

    2013-01-01

    The purpose of this study is to find out what is cloud computing. To be able to make wise decisions when moving to cloud or considering it, companies need to understand what cloud is consists of. Which model suits best to they company, what should be taken into account before moving to cloud, what is the cloud broker role and also SWOT analysis of cloud? To be able to answer customer requirements and business demands, IT companies should develop and produce new service models. IT house T...

  20. ADGEN: ADjoint GENerator for computer models

    Energy Technology Data Exchange (ETDEWEB)

    Worley, B.A.; Pin, F.G.; Horwedel, J.E.; Oblow, E.M.

    1989-05-01

    This paper presents the development of a FORTRAN compiler and an associated supporting software library called ADGEN. ADGEN reads FORTRAN models as input and produces and enhanced version of the input model. The enhanced version reproduces the original model calculations but also has the capability to calculate derivatives of model results of interest with respect to any and all of the model data and input parameters. The method for calculating the derivatives and sensitivities is the adjoint method. Partial derivatives are calculated analytically using computer calculus and saved as elements of an adjoint matrix on direct assess storage. The total derivatives are calculated by solving an appropriate adjoint equation. ADGEN is applied to a major computer model of interest to the Low-Level Waste Community, the PRESTO-II model. PRESTO-II sample problem results reveal that ADGEN correctly calculates derivatives of response of interest with respect to 300 parameters. The execution time to create the adjoint matrix is a factor of 45 times the execution time of the reference sample problem. Once this matrix is determined, the derivatives with respect to 3000 parameters are calculated in a factor of 6.8 that of the reference model for each response of interest. For a single 3000 for determining these derivatives by parameter perturbations. The automation of the implementation of the adjoint technique for calculating derivatives and sensitivities eliminates the costly and manpower-intensive task of direct hand-implementation by reprogramming and thus makes the powerful adjoint technique more amenable for use in sensitivity analysis of existing models. 20 refs., 1 fig., 5 tabs.

  1. ADGEN: ADjoint GENerator for computer models

    International Nuclear Information System (INIS)

    Worley, B.A.; Pin, F.G.; Horwedel, J.E.; Oblow, E.M.

    1989-05-01

    This paper presents the development of a FORTRAN compiler and an associated supporting software library called ADGEN. ADGEN reads FORTRAN models as input and produces and enhanced version of the input model. The enhanced version reproduces the original model calculations but also has the capability to calculate derivatives of model results of interest with respect to any and all of the model data and input parameters. The method for calculating the derivatives and sensitivities is the adjoint method. Partial derivatives are calculated analytically using computer calculus and saved as elements of an adjoint matrix on direct assess storage. The total derivatives are calculated by solving an appropriate adjoint equation. ADGEN is applied to a major computer model of interest to the Low-Level Waste Community, the PRESTO-II model. PRESTO-II sample problem results reveal that ADGEN correctly calculates derivatives of response of interest with respect to 300 parameters. The execution time to create the adjoint matrix is a factor of 45 times the execution time of the reference sample problem. Once this matrix is determined, the derivatives with respect to 3000 parameters are calculated in a factor of 6.8 that of the reference model for each response of interest. For a single 3000 for determining these derivatives by parameter perturbations. The automation of the implementation of the adjoint technique for calculating derivatives and sensitivities eliminates the costly and manpower-intensive task of direct hand-implementation by reprogramming and thus makes the powerful adjoint technique more amenable for use in sensitivity analysis of existing models. 20 refs., 1 fig., 5 tabs

  2. Computer simulation and cold model testing of CCL cavities

    International Nuclear Information System (INIS)

    Chang, C.R.; Yao, C.G.; Swenson, D.A.; Funk, L.W.

    1993-01-01

    The SSC coupled-cavity-linac (CCL) consists of nine modules with eight tanks in each module. Multicavity magnetically coupled bridge couplers are used to couple the eight tanks within a module into one RF resonant chain. The operating frequency is 1282.851 MHz. In this paper the authors discuss both computer calculations and cold model measurements to determine the geometry dimension of the RF structure

  3. An approximate fractional Gaussian noise model with computational cost

    KAUST Repository

    Sørbye, Sigrunn H.

    2017-09-18

    Fractional Gaussian noise (fGn) is a stationary time series model with long memory properties applied in various fields like econometrics, hydrology and climatology. The computational cost in fitting an fGn model of length $n$ using a likelihood-based approach is ${\\\\mathcal O}(n^{2})$, exploiting the Toeplitz structure of the covariance matrix. In most realistic cases, we do not observe the fGn process directly but only through indirect Gaussian observations, so the Toeplitz structure is easily lost and the computational cost increases to ${\\\\mathcal O}(n^{3})$. This paper presents an approximate fGn model of ${\\\\mathcal O}(n)$ computational cost, both with direct or indirect Gaussian observations, with or without conditioning. This is achieved by approximating fGn with a weighted sum of independent first-order autoregressive processes, fitting the parameters of the approximation to match the autocorrelation function of the fGn model. The resulting approximation is stationary despite being Markov and gives a remarkably accurate fit using only four components. The performance of the approximate fGn model is demonstrated in simulations and two real data examples.

  4. Computational Design Modelling : Proceedings of the Design Modelling Symposium

    CERN Document Server

    Kilian, Axel; Palz, Norbert; Scheurer, Fabian

    2012-01-01

    This book publishes the peer-reviewed proceeding of the third Design Modeling Symposium Berlin . The conference constitutes a platform for dialogue on experimental practice and research within the field of computationally informed architectural design. More than 60 leading experts the computational processes within the field of computationally informed architectural design to develop a broader and less exotic building practice that bears more subtle but powerful traces of the complex tool set and approaches we have developed and studied over recent years. The outcome are new strategies for a reasonable and innovative implementation of digital potential in truly innovative and radical design guided by both responsibility towards processes and the consequences they initiate.

  5. Computational Fluid Dynamics Modeling of Bacillus anthracis ...

    Science.gov (United States)

    Journal Article Three-dimensional computational fluid dynamics and Lagrangian particle deposition models were developed to compare the deposition of aerosolized Bacillus anthracis spores in the respiratory airways of a human with that of the rabbit, a species commonly used in the study of anthrax disease. The respiratory airway geometries for each species were derived from computed tomography (CT) or µCT images. Both models encompassed airways that extended from the external nose to the lung with a total of 272 outlets in the human model and 2878 outlets in the rabbit model. All simulations of spore deposition were conducted under transient, inhalation-exhalation breathing conditions using average species-specific minute volumes. Four different exposure scenarios were modeled in the rabbit based upon experimental inhalation studies. For comparison, human simulations were conducted at the highest exposure concentration used during the rabbit experimental exposures. Results demonstrated that regional spore deposition patterns were sensitive to airway geometry and ventilation profiles. Despite the complex airway geometries in the rabbit nose, higher spore deposition efficiency was predicted in the upper conducting airways of the human at the same air concentration of anthrax spores. This greater deposition of spores in the upper airways in the human resulted in lower penetration and deposition in the tracheobronchial airways and the deep lung than that predict

  6. Ferrofluids: Modeling, numerical analysis, and scientific computation

    Science.gov (United States)

    Tomas, Ignacio

    This dissertation presents some developments in the Numerical Analysis of Partial Differential Equations (PDEs) describing the behavior of ferrofluids. The most widely accepted PDE model for ferrofluids is the Micropolar model proposed by R.E. Rosensweig. The Micropolar Navier-Stokes Equations (MNSE) is a subsystem of PDEs within the Rosensweig model. Being a simplified version of the much bigger system of PDEs proposed by Rosensweig, the MNSE are a natural starting point of this thesis. The MNSE couple linear velocity u, angular velocity w, and pressure p. We propose and analyze a first-order semi-implicit fully-discrete scheme for the MNSE, which decouples the computation of the linear and angular velocities, is unconditionally stable and delivers optimal convergence rates under assumptions analogous to those used for the Navier-Stokes equations. Moving onto the much more complex Rosensweig's model, we provide a definition (approximation) for the effective magnetizing field h, and explain the assumptions behind this definition. Unlike previous definitions available in the literature, this new definition is able to accommodate the effect of external magnetic fields. Using this definition we setup the system of PDEs coupling linear velocity u, pressure p, angular velocity w, magnetization m, and magnetic potential ϕ We show that this system is energy-stable and devise a numerical scheme that mimics the same stability property. We prove that solutions of the numerical scheme always exist and, under certain simplifying assumptions, that the discrete solutions converge. A notable outcome of the analysis of the numerical scheme for the Rosensweig's model is the choice of finite element spaces that allow the construction of an energy-stable scheme. Finally, with the lessons learned from Rosensweig's model, we develop a diffuse-interface model describing the behavior of two-phase ferrofluid flows and present an energy-stable numerical scheme for this model. For a

  7. Model Reduction in Dynamic Finite Element Analysis of Lightweight Structures

    DEFF Research Database (Denmark)

    Flodén, Ola; Persson, Kent; Sjöström, Anders

    2012-01-01

    models may be created by assembling models of floor and wall structures into large models of complete buildings. When assembling the floor and wall models, the number of degrees of freedom quickly increases to exceed the limits of computer capacity, at least in a reasonable amount of computational time...... Hz. Three different methods of model reduction were investigated; Guyan reduction, component mode synthesis and a third approach where a new finite element model was created with structural elements. Eigenvalue and steady-state analyses were performed in order to compare the errors...

  8. Validation of a phytoremediation computer model

    International Nuclear Information System (INIS)

    Corapcioglu, M.Y.; Sung, K.; Rhykerd, R.L.; Munster, C.; Drew, M.

    1999-01-01

    The use of plants to stimulate remediation of contaminated soil is an effective, low-cost cleanup method which can be applied to many different sites. A phytoremediation computer model has been developed to simulate how recalcitrant hydrocarbons interact with plant roots in unsaturated soil. A study was conducted to provide data to validate and calibrate the model. During the study, lysimeters were constructed and filled with soil contaminated with 10 [mg kg -1 ] TNT, PBB and chrysene. Vegetated and unvegetated treatments were conducted in triplicate to obtain data regarding contaminant concentrations in the soil, plant roots, root distribution, microbial activity, plant water use and soil moisture. When given the parameters of time and depth, the model successfully predicted contaminant concentrations under actual field conditions. Other model parameters are currently being evaluated. 15 refs., 2 figs

  9. Computer models for optimizing radiation therapy

    International Nuclear Information System (INIS)

    Duechting, W.

    1998-01-01

    The aim of this contribution is to outline how methods of system analysis, control therapy and modelling can be applied to simulate normal and malignant cell growth and to optimize cancer treatment as for instance radiation therapy. Based on biological observations and cell kinetic data, several types of models have been developed describing the growth of tumor spheroids and the cell renewal of normal tissue. The irradiation model is represented by the so-called linear-quadratic model describing the survival fraction as a function of the dose. Based thereon, numerous simulation runs for different treatment schemes can be performed. Thus, it is possible to study the radiation effect on tumor and normal tissue separately. Finally, this method enables a computer-assisted recommendation for an optimal patient-specific treatment schedule prior to clinical therapy. (orig.) [de

  10. Computational Modeling of Large Wildfires: A Roadmap

    KAUST Repository

    Coen, Janice L.

    2010-08-01

    Wildland fire behavior, particularly that of large, uncontrolled wildfires, has not been well understood or predicted. Our methodology to simulate this phenomenon uses high-resolution dynamic models made of numerical weather prediction (NWP) models coupled to fire behavior models to simulate fire behavior. NWP models are capable of modeling very high resolution (< 100 m) atmospheric flows. The wildland fire component is based upon semi-empirical formulas for fireline rate of spread, post-frontal heat release, and a canopy fire. The fire behavior is coupled to the atmospheric model such that low level winds drive the spread of the surface fire, which in turn releases sensible heat, latent heat, and smoke fluxes into the lower atmosphere, feeding back to affect the winds directing the fire. These coupled dynamic models capture the rapid spread downwind, flank runs up canyons, bifurcations of the fire into two heads, and rough agreement in area, shape, and direction of spread at periods for which fire location data is available. Yet, intriguing computational science questions arise in applying such models in a predictive manner, including physical processes that span a vast range of scales, processes such as spotting that cannot be modeled deterministically, estimating the consequences of uncertainty, the efforts to steer simulations with field data ("data assimilation"), lingering issues with short term forecasting of weather that may show skill only on the order of a few hours, and the difficulty of gathering pertinent data for verification and initialization in a dangerous environment. © 2010 IEEE.

  11. Handbook of structural equation modeling

    CERN Document Server

    Hoyle, Rick H

    2012-01-01

    The first comprehensive structural equation modeling (SEM) handbook, this accessible volume presents both the mechanics of SEM and specific SEM strategies and applications. The editor, contributors, and editorial advisory board are leading methodologists who have organized the book to move from simpler material to more statistically complex modeling approaches. Sections cover the foundations of SEM; statistical underpinnings, from assumptions to model modifications; steps in implementation, from data preparation through writing the SEM report; and basic and advanced applications, inclu

  12. Aeroelastic modelling without the need for excessive computing power

    Energy Technology Data Exchange (ETDEWEB)

    Infield, D. [Loughborough Univ., Centre for Renewable Energy Systems Technology, Dept. of Electronic and Electrical Engineering, Loughborough (United Kingdom)

    1996-09-01

    The aeroelastic model presented here was developed specifically to represent a wind turbine manufactured by Northern Power Systems which features a passive pitch control mechanism. It was considered that this particular turbine, which also has low solidity flexible blades, and is free yawing, would provide a stringent test of modelling approaches. It was believed that blade element aerodynamic modelling would not be adequate to properly describe the combination of yawed flow, dynamic inflow and unsteady aerodynamics; consequently a wake modelling approach was adopted. In order to keep computation time limited, a highly simplified, semi-free wake approach (developed in previous work) was used. a similarly simple structural model was adopted with up to only six degrees of freedom in total. In order to take account of blade (flapwise) flexibility a simple finite element sub-model is used. Good quality data from the turbine has recently been collected and it is hoped to undertake model validation in the near future. (au)

  13. Computer Models in Biomechanics From Nano to Macro

    CERN Document Server

    Kuhl, Ellen

    2013-01-01

    This book contains a collection of papers that were presented at the IUTAM Symposium on “Computer Models in Biomechanics: From Nano to Macro” held at Stanford University, California, USA, from August 29 to September 2, 2011. It contains state-of-the-art papers on: - Protein and Cell Mechanics: coarse-grained model for unfolded proteins, collagen-proteoglycan structural interactions in the cornea, simulations of cell behavior on substrates - Muscle Mechanics: modeling approaches for Ca2+–regulated smooth muscle contraction, smooth muscle modeling using continuum thermodynamical frameworks, cross-bridge model describing the mechanoenergetics of actomyosin interaction, multiscale skeletal muscle modeling - Cardiovascular Mechanics: multiscale modeling of arterial adaptations by incorporating molecular mechanisms, cardiovascular tissue damage, dissection properties of aortic aneurysms, intracranial aneurysms, electromechanics of the heart, hemodynamic alterations associated with arterial remodeling followin...

  14. Computer simulation of the formation of tweed and modulated structures in decomposition reactions

    International Nuclear Information System (INIS)

    Chen, S.; Morris, J.W. Jr.; Khachaturyan, A.G.

    1979-03-01

    A model of coarsening in a heterogeneous cubic alloy with cubic or tetragonal precipitates is proposed. According to the model the coarsening is controlled by the relaxation of the elastic strain energy. The computer simulation of coarsening demonstrates good agreement with electron microscopic observation of the structure and diffraction pattern

  15. Computer simulation of the formation of ''tweed'' and modulated structures in decomposition reactions

    International Nuclear Information System (INIS)

    Chen, S.; Morris, J.W. Jr.; Khachaturyan, A.G.

    1979-01-01

    A model of coarsening in a heterogeneous cubic alloy with cubic or tetragonal precipitates is proposed. According to the model the coarsening is controlled by the relaxation of the elastic strain energy. The computer simulation of coarsening demonstrates good agreement with electron microscopic observation of the structure and diffraction pattern

  16. Computational Models for Calcium-Mediated Astrocyte Functions

    Directory of Open Access Journals (Sweden)

    Tiina Manninen

    2018-04-01

    Full Text Available The computational neuroscience field has heavily concentrated on the modeling of neuronal functions, largely ignoring other brain cells, including one type of glial cell, the astrocytes. Despite the short history of modeling astrocytic functions, we were delighted about the hundreds of models developed so far to study the role of astrocytes, most often in calcium dynamics, synchronization, information transfer, and plasticity in vitro, but also in vascular events, hyperexcitability, and homeostasis. Our goal here is to present the state-of-the-art in computational modeling of astrocytes in order to facilitate better understanding of the functions and dynamics of astrocytes in the brain. Due to the large number of models, we concentrated on a hundred models that include biophysical descriptions for calcium signaling and dynamics in astrocytes. We categorized the models into four groups: single astrocyte models, astrocyte network models, neuron-astrocyte synapse models, and neuron-astrocyte network models to ease their use in future modeling projects. We characterized the models based on which earlier models were used for building the models and which type of biological entities were described in the astrocyte models. Features of the models were compared and contrasted so that similarities and differences were more readily apparent. We discovered that most of the models were basically generated from a small set of previously published models with small variations. However, neither citations to all the previous models with similar core structure nor explanations of what was built on top of the previous models were provided, which made it possible, in some cases, to have the same models published several times without an explicit intention to make new predictions about the roles of astrocytes in brain functions. Furthermore, only a few of the models are available online which makes it difficult to reproduce the simulation results and further develop

  17. Computational Models for Calcium-Mediated Astrocyte Functions.

    Science.gov (United States)

    Manninen, Tiina; Havela, Riikka; Linne, Marja-Leena

    2018-01-01

    The computational neuroscience field has heavily concentrated on the modeling of neuronal functions, largely ignoring other brain cells, including one type of glial cell, the astrocytes. Despite the short history of modeling astrocytic functions, we were delighted about the hundreds of models developed so far to study the role of astrocytes, most often in calcium dynamics, synchronization, information transfer, and plasticity in vitro , but also in vascular events, hyperexcitability, and homeostasis. Our goal here is to present the state-of-the-art in computational modeling of astrocytes in order to facilitate better understanding of the functions and dynamics of astrocytes in the brain. Due to the large number of models, we concentrated on a hundred models that include biophysical descriptions for calcium signaling and dynamics in astrocytes. We categorized the models into four groups: single astrocyte models, astrocyte network models, neuron-astrocyte synapse models, and neuron-astrocyte network models to ease their use in future modeling projects. We characterized the models based on which earlier models were used for building the models and which type of biological entities were described in the astrocyte models. Features of the models were compared and contrasted so that similarities and differences were more readily apparent. We discovered that most of the models were basically generated from a small set of previously published models with small variations. However, neither citations to all the previous models with similar core structure nor explanations of what was built on top of the previous models were provided, which made it possible, in some cases, to have the same models published several times without an explicit intention to make new predictions about the roles of astrocytes in brain functions. Furthermore, only a few of the models are available online which makes it difficult to reproduce the simulation results and further develop the models. Thus

  18. Computer modeling for optimal placement of gloveboxes

    Energy Technology Data Exchange (ETDEWEB)

    Hench, K.W.; Olivas, J.D. [Los Alamos National Lab., NM (United States); Finch, P.R. [New Mexico State Univ., Las Cruces, NM (United States)

    1997-08-01

    Reduction of the nuclear weapons stockpile and the general downsizing of the nuclear weapons complex has presented challenges for Los Alamos. One is to design an optimized fabrication facility to manufacture nuclear weapon primary components (pits) in an environment of intense regulation and shrinking budgets. Historically, the location of gloveboxes in a processing area has been determined without benefit of industrial engineering studies to ascertain the optimal arrangement. The opportunity exists for substantial cost savings and increased process efficiency through careful study and optimization of the proposed layout by constructing a computer model of the fabrication process. This paper presents an integrative two- stage approach to modeling the casting operation for pit fabrication. The first stage uses a mathematical technique for the formulation of the facility layout problem; the solution procedure uses an evolutionary heuristic technique. The best solutions to the layout problem are used as input to the second stage - a computer simulation model that assesses the impact of competing layouts on operational performance. The focus of the simulation model is to determine the layout that minimizes personnel radiation exposures and nuclear material movement, and maximizes the utilization of capacity for finished units.

  19. Computer modeling for optimal placement of gloveboxes

    International Nuclear Information System (INIS)

    Hench, K.W.; Olivas, J.D.; Finch, P.R.

    1997-08-01

    Reduction of the nuclear weapons stockpile and the general downsizing of the nuclear weapons complex has presented challenges for Los Alamos. One is to design an optimized fabrication facility to manufacture nuclear weapon primary components (pits) in an environment of intense regulation and shrinking budgets. Historically, the location of gloveboxes in a processing area has been determined without benefit of industrial engineering studies to ascertain the optimal arrangement. The opportunity exists for substantial cost savings and increased process efficiency through careful study and optimization of the proposed layout by constructing a computer model of the fabrication process. This paper presents an integrative two- stage approach to modeling the casting operation for pit fabrication. The first stage uses a mathematical technique for the formulation of the facility layout problem; the solution procedure uses an evolutionary heuristic technique. The best solutions to the layout problem are used as input to the second stage - a computer simulation model that assesses the impact of competing layouts on operational performance. The focus of the simulation model is to determine the layout that minimizes personnel radiation exposures and nuclear material movement, and maximizes the utilization of capacity for finished units

  20. Large Scale Computing for the Modelling of Whole Brain Connectivity

    DEFF Research Database (Denmark)

    Albers, Kristoffer Jon

    organization of the brain in continuously increasing resolution. From these images, networks of structural and functional connectivity can be constructed. Bayesian stochastic block modelling provides a prominent data-driven approach for uncovering the latent organization, by clustering the networks into groups...... of neurons. Relying on Markov Chain Monte Carlo (MCMC) simulations as the workhorse in Bayesian inference however poses significant computational challenges, especially when modelling networks at the scale and complexity supported by high-resolution whole-brain MRI. In this thesis, we present how to overcome...... these computational limitations and apply Bayesian stochastic block models for un-supervised data-driven clustering of whole-brain connectivity in full image resolution. We implement high-performance software that allows us to efficiently apply stochastic blockmodelling with MCMC sampling on large complex networks...

  1. Mechatronic Model Based Computed Torque Control of a Parallel Manipulator

    Directory of Open Access Journals (Sweden)

    Zhiyong Yang

    2008-11-01

    Full Text Available With high speed and accuracy the parallel manipulators have wide application in the industry, but there still exist many difficulties in the actual control process because of the time-varying and coupling. Unfortunately, the present-day commercial controlles cannot provide satisfying performance for its single axis linear control only. Therefore, aimed at a novel 2-DOF (Degree of Freedom parallel manipulator called Diamond 600, a motor-mechanism coupling dynamic model based control scheme employing the computed torque control algorithm are presented in this paper. First, the integrated dynamic coupling model is deduced, according to equivalent torques between the mechanical structure and the PM (Permanent Magnetism servomotor. Second, computed torque controller is described in detail for the above proposed model. At last, a series of numerical simulations and experiments are carried out to test the effectiveness of the system, and the results verify the favourable tracking ability and robustness.

  2. Mechatronic Model Based Computed Torque Control of a Parallel Manipulator

    Directory of Open Access Journals (Sweden)

    Zhiyong Yang

    2008-03-01

    Full Text Available With high speed and accuracy the parallel manipulators have wide application in the industry, but there still exist many difficulties in the actual control process because of the time-varying and coupling. Unfortunately, the present-day commercial controlles cannot provide satisfying performance for its single axis linear control only. Therefore, aimed at a novel 2-DOF (Degree of Freedom parallel manipulator called Diamond 600, a motor-mechanism coupling dynamic model based control scheme employing the computed torque control algorithm are presented in this paper. First, the integrated dynamic coupling model is deduced, according to equivalent torques between the mechanical structure and the PM (Permanent Magnetism servomotor. Second, computed torque controller is described in detail for the above proposed model. At last, a series of numerical simulations and experiments are carried out to test the effectiveness of the system, and the results verify the favourable tracking ability and robustness.

  3. Computer modeling of Cannabinoid receptor type 1

    Directory of Open Access Journals (Sweden)

    Sapundzhi Fatima

    2018-01-01

    Full Text Available Cannabinoid receptors are important class of receptors as they are involved in various physiological processes such as appetite, pain-sensation, mood, and memory. It is important to design receptor-selective ligands in order to treat a particular disorder. The aim of the present study is to model the structure of cannabinoid receptor CB1 and to perform docking between obtained models and known ligands. Two models of CBR1 were prepared with two different methods (Modeller of Chimera and MOE. They were used for docking with GOLD 5.2. It was established a high correlation between inhibitory constant Ki of CB1 cannabinoid ligands and the ChemScore scoring function of GOLD, which concerns both models. This suggests that the models of the CB1 receptors obtained could be used for docking studies and in further investigation and design of new potential, selective and active cannabinoids with the desired effects.

  4. A computer graphics program system for protein structure representation.

    Science.gov (United States)

    Ross, A M; Golub, E E

    1988-01-01

    We have developed a computer graphics program system for the schematic representation of several protein secondary structure analysis algorithms. The programs calculate the probability of occurrence of alpha-helix, beta-sheet and beta-turns by the method of Chou and Fasman and assign unique predicted structure to each residue using a novel conflict resolution algorithm based on maximum likelihood. A detailed structure map containing secondary structure, hydrophobicity, sequence identity, sequence numbering and the location of putative N-linked glycosylation sites is then produced. In addition, helical wheel diagrams and hydrophobic moment calculations can be performed to further analyze the properties of selected regions of the sequence. As they require only structure specification as input, the graphics programs can easily be adapted for use with other secondary structure prediction schemes. The use of these programs to analyze protein structure-function relationships is described and evaluated. PMID:2832829

  5. Nonlinear structural mechanics theory, dynamical phenomena and modeling

    CERN Document Server

    Lacarbonara, Walter

    2013-01-01

    Nonlinear Structural Mechanics: Theory, Dynamical Phenomena and Modeling offers a concise, coherent presentation of the theoretical framework of nonlinear structural mechanics, computational methods, applications, parametric investigations of nonlinear phenomena and their mechanical interpretation towards design. The theoretical and computational tools that enable the formulation, solution, and interpretation of nonlinear structures are presented in a systematic fashion so as to gradually attain an increasing level of complexity of structural behaviors, under the prevailing assumptions on the geometry of deformation, the constitutive aspects and the loading scenarios. Readers will find a treatment of the foundations of nonlinear structural mechanics towards advanced reduced models, unified with modern computational tools in the framework of the prominent nonlinear structural dynamic phenomena while tackling both the mathematical and applied sciences. Nonlinear Structural Mechanics: Theory, Dynamical Phenomena...

  6. Computer models in the design of FXR

    International Nuclear Information System (INIS)

    Vogtlin, G.; Kuenning, R.

    1980-01-01

    Lawrence Livermore National Laboratory is developing a 15 to 20 MeV electron accelerator with a beam current goal of 4 kA. This accelerator will be used for flash radiography and has a requirement of high reliability. Components being developed include spark gaps, Marx generators, water Blumleins and oil insulation systems. A SCEPTRE model was developed that takes into consideration the non-linearity of the ferrite and the time dependency of the emission from a field emitter cathode. This model was used to predict an optimum charge time to obtain maximum magnetic flux change from the ferrite. This model and its application will be discussed. JASON was used extensively to determine optimum locations and shapes of supports and insulators. It was also used to determine stress within bubbles adjacent to walls in oil. Computer results will be shown and bubble breakdown will be related to bubble size

  7. Computational modeling of a forward lunge

    DEFF Research Database (Denmark)

    Alkjær, Tine; Wieland, Maja Rose; Andersen, Michael Skipper

    2012-01-01

    during forward lunging. Thus, the purpose of the present study was to establish a musculoskeletal model of the forward lunge to computationally investigate the complete mechanical force equilibrium of the tibia during the movement to examine the loading pattern of the cruciate ligaments. A healthy female...... was selected from a group of healthy subjects who all performed a forward lunge on a force platform, targeting a knee flexion angle of 90°. Skin-markers were placed on anatomical landmarks on the subject and the movement was recorded by five video cameras. The three-dimensional kinematic data describing...... the forward lunge movement were extracted and used to develop a biomechanical model of the lunge movement. The model comprised two legs including femur, crus, rigid foot segments and the pelvis. Each leg had 35 independent muscle units, which were recruited according to a minimum fatigue criterion...

  8. Computational fluid dynamic modelling of cavitation

    Science.gov (United States)

    Deshpande, Manish; Feng, Jinzhang; Merkle, Charles L.

    1993-01-01

    Models in sheet cavitation in cryogenic fluids are developed for use in Euler and Navier-Stokes codes. The models are based upon earlier potential-flow models but enable the cavity inception point, length, and shape to be determined as part of the computation. In the present paper, numerical solutions are compared with experimental measurements for both pressure distribution and cavity length. Comparisons between models are also presented. The CFD model provides a relatively simple modification to an existing code to enable cavitation performance predictions to be included. The analysis also has the added ability of incorporating thermodynamic effects of cryogenic fluids into the analysis. Extensions of the current two-dimensional steady state analysis to three-dimensions and/or time-dependent flows are, in principle, straightforward although geometrical issues become more complicated. Linearized models, however offer promise of providing effective cavitation modeling in three-dimensions. This analysis presents good potential for improved understanding of many phenomena associated with cavity flows.

  9. Structural Adjustment Policy Experiments: The Use of Philippine CGE Models

    OpenAIRE

    Cororaton, Caesar B.

    1994-01-01

    This paper reviews the general structure of the following general computable general equilibrium (CGE): the APEX model, Habito’s second version of the PhilCGE model, Cororaton’s CGE model and Bautista’s first CGE model. These models are chosen as they represent the range of recently constructed CGE models of the Philippine economy. They also represent two schools of thought in CGE modeling: the well defined neoclassical, Walrasian, general equilibrium school where the market-clearing variable...

  10. Computational Tools To Model Halogen Bonds in Medicinal Chemistry.

    Science.gov (United States)

    Ford, Melissa Coates; Ho, P Shing

    2016-03-10

    The use of halogens in therapeutics dates back to the earliest days of medicine when seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to improve the potency of drugs is now fairly standard in medicinal chemistry. In the past decade, halogens have been recognized as direct participants in defining the affinity of inhibitors through a noncovalent interaction called the halogen bond or X-bond. Incorporating X-bonding into structure-based drug design requires computational models for the anisotropic distribution of charge and the nonspherical shape of halogens, which lead to their highly directional geometries and stabilizing energies. We review here current successes and challenges in developing computational methods to introduce X-bonding into lead compound discovery and optimization during drug development. This fast-growing field will push further development of more accurate and efficient computational tools to accelerate the exploitation of halogens in medicinal chemistry.

  11. Foundations of computer vision computational geometry, visual image structures and object shape detection

    CERN Document Server

    Peters, James F

    2017-01-01

    This book introduces the fundamentals of computer vision (CV), with a focus on extracting useful information from digital images and videos. Including a wealth of methods used in detecting and classifying image objects and their shapes, it is the first book to apply a trio of tools (computational geometry, topology and algorithms) in solving CV problems, shape tracking in image object recognition and detecting the repetition of shapes in single images and video frames. Computational geometry provides a visualization of topological structures such as neighborhoods of points embedded in images, while image topology supplies us with structures useful in the analysis and classification of image regions. Algorithms provide a practical, step-by-step means of viewing image structures. The implementations of CV methods in Matlab and Mathematica, classification of chapter problems with the symbols (easily solved) and (challenging) and its extensive glossary of key words, examples and connections with the fabric of C...

  12. Computational model of a whole tree combustor

    Energy Technology Data Exchange (ETDEWEB)

    Bryden, K.M.; Ragland, K.W. [Univ. of Wisconsin, Madison, WI (United States)

    1993-12-31

    A preliminary computational model has been developed for the whole tree combustor and compared to test results. In the simulation model presented hardwood logs, 15 cm in diameter are burned in a 4 m deep fuel bed. Solid and gas temperature, solid and gas velocity, CO, CO{sub 2}, H{sub 2}O, HC and O{sub 2} profiles are calculated. This deep, fixed bed combustor obtains high energy release rates per unit area due to the high inlet air velocity and extended reaction zone. The lowest portion of the overall bed is an oxidizing region and the remainder of the bed acts as a gasification and drying region. The overfire air region completes the combustion. Approximately 40% of the energy is released in the lower oxidizing region. The wood consumption rate obtained from the computational model is 4,110 kg/m{sup 2}-hr which matches well the consumption rate of 3,770 kg/m{sup 2}-hr observed during the peak test period of the Aurora, MN test. The predicted heat release rate is 16 MW/m{sup 2} (5.0*10{sup 6} Btu/hr-ft{sup 2}).

  13. Probabilistic Modeling of Timber Structures

    DEFF Research Database (Denmark)

    Köhler, J.D.; Sørensen, John Dalsgaard; Faber, Michael Havbro

    2005-01-01

    The present paper contains a proposal for the probabilistic modeling of timber material properties. It is produced in the context of the Probabilistic Model Code (PMC) of the Joint Committee on Structural Safety (JCSS) and of the COST action E24 'Reliability of Timber Structures'. The present...... proposal is based on discussions and comments from participants of the COST E24 action and the members of the JCSS. The paper contains a description of the basic reference properties for timber strength parameters and ultimate limit state equations for components and connections. The recommended...

  14. Optimization and mathematical modeling in computer architecture

    CERN Document Server

    Sankaralingam, Karu; Nowatzki, Tony

    2013-01-01

    In this book we give an overview of modeling techniques used to describe computer systems to mathematical optimization tools. We give a brief introduction to various classes of mathematical optimization frameworks with special focus on mixed integer linear programming which provides a good balance between solver time and expressiveness. We present four detailed case studies -- instruction set customization, data center resource management, spatial architecture scheduling, and resource allocation in tiled architectures -- showing how MILP can be used and quantifying by how much it outperforms t

  15. Modelling of Radiolytical Proceses in Polystyrenic Structures

    International Nuclear Information System (INIS)

    Postolache, C.

    2006-01-01

    The behavior of polystyrene, poly α-methylstyrene and poly β-methylstyrene structures in ionizing fields was analyzed using computational methods. In this study, the primary radiolytic effect was evaluated using a free radical mechanism. Molecular structures were built and geometrical optimized using quantum-chemical methods. Binding energies for different quantum states and peripheral orbitals distribution were determined. Based on obtained results it was proposed an evaluation model of radiolytical processes in polymers in solid phase. Suggested model suppose to distinguish the dominant processes by binding energies values analysis and LUMO peripheral orbital distribution. Computed binding energies analysis of energetically optimized molecular structures in ionized state (charge +1, multiplicity 2) reveals a high similitude of obtained binding energies for ionized states. The same similitude was observed also in case of total binding energies for neutral state (charge 0, multiplicity 1). Analyzed molecular structures can be associated with ionized molecule state right after one electron capture. This fact suggests that the determined stage of radiolitical fragmentation act is intermediate state of ionized molecule. This molecule captured one electron but it had no necessary time for atoms rearrangement in the molecule for new quantum state. This supposition is in accordance with literature, the time period between excitation act and fragmentation act being lower than 10 - 15 seconds. Based on realized model could be explained the behavior differences of polymeric structures in ionizing radiation field. Preferential fracture of main chains in fragmentation poly α-methylstirene can be explained in accordance with proposed model by C-C from main C bonding energies decreasing in the neighboring of quaternary C

  16. CARES (Computer Analysis for Rapid Evaluation of Structures) Version 1.0, seismic module

    International Nuclear Information System (INIS)

    Xu, J.; Philippacopoulas, A.J.; Miller, C.A.; Costantino, C.J.

    1990-07-01

    During FY's 1988 and 1989, Brookhaven National Laboratory (BNL) developed the CARES system (Computer Analysis for Rapid Evaluation of Structures) for the US Nuclear Regulatory Commission (NRC). CARES is a PC software system which has been designed to perform structural response computations similar to those encountered in licencing reviews of nuclear power plant structures. The docomentation of the Seismic Module of CARES consists of three volumes. This report represents Volume 1 of the three volume documentation of the Seismic Module of CARES. It concentrates on the theoretical basis of the system and presents modeling assumptions and limitations as well as solution schemes and algorithms of CARES. 31 refs., 6 figs

  17. Modeling the Structural Response of Reinforced Glass Beams using an SLA Scheme

    NARCIS (Netherlands)

    Louter, P.C.; Graaf, van de Anne; Rots, J.G.; Bos, Freek; Louter, Pieter Christiaan; Veer, Fred

    2010-01-01

    This paper investigates whether a novel computational sequentially linear analysis (SLA) technique, which is especially developed for modeling brittle material response, is applicable for modeling the structural response of metal reinforced glass beams. To do so, computational SLA results are

  18. Reinforcement Toolbox, a Parametric Reinforcement Modelling Tool for Curved Surface Structures

    NARCIS (Netherlands)

    Lauppe, J.; Rolvink, A.; Coenders, J.L.

    2013-01-01

    This paper presents a computational strategy and parametric modelling toolbox which aim at enhancing the design- and production process of reinforcement in freeform curved surface structures. The computational strategy encompasses the necessary steps of raising an architectural curved surface model

  19. Dynamical Models for Computer Viruses Propagation

    Directory of Open Access Journals (Sweden)

    José R. C. Piqueira

    2008-01-01

    Full Text Available Nowadays, digital computer systems and networks are the main engineering tools, being used in planning, design, operation, and control of all sizes of building, transportation, machinery, business, and life maintaining devices. Consequently, computer viruses became one of the most important sources of uncertainty, contributing to decrease the reliability of vital activities. A lot of antivirus programs have been developed, but they are limited to detecting and removing infections, based on previous knowledge of the virus code. In spite of having good adaptation capability, these programs work just as vaccines against diseases and are not able to prevent new infections based on the network state. Here, a trial on modeling computer viruses propagation dynamics relates it to other notable events occurring in the network permitting to establish preventive policies in the network management. Data from three different viruses are collected in the Internet and two different identification techniques, autoregressive and Fourier analyses, are applied showing that it is possible to forecast the dynamics of a new virus propagation by using the data collected from other viruses that formerly infected the network.

  20. Advances in computational dynamics of particles, materials and structures a unified approach

    CERN Document Server

    Har, Jason

    2012-01-01

    Computational methods for the modeling and simulation of the dynamic response and behavior of particles, materials and structural systems have had a profound influence on science, engineering and technology. Complex science and engineering applications dealing with complicated structural geometries and materials that would be very difficult to treat using analytical methods have been successfully simulated using computational tools. With the incorporation of quantum, molecular and biological mechanics into new models, these methods are poised to play an even bigger role in the future. Ad

  1. Computational social dynamic modeling of group recruitment.

    Energy Technology Data Exchange (ETDEWEB)

    Berry, Nina M.; Lee, Marinna; Pickett, Marc; Turnley, Jessica Glicken (Sandia National Laboratories, Albuquerque, NM); Smrcka, Julianne D. (Sandia National Laboratories, Albuquerque, NM); Ko, Teresa H.; Moy, Timothy David (Sandia National Laboratories, Albuquerque, NM); Wu, Benjamin C.

    2004-01-01

    The Seldon software toolkit combines concepts from agent-based modeling and social science to create a computationally social dynamic model for group recruitment. The underlying recruitment model is based on a unique three-level hybrid agent-based architecture that contains simple agents (level one), abstract agents (level two), and cognitive agents (level three). This uniqueness of this architecture begins with abstract agents that permit the model to include social concepts (gang) or institutional concepts (school) into a typical software simulation environment. The future addition of cognitive agents to the recruitment model will provide a unique entity that does not exist in any agent-based modeling toolkits to date. We use social networks to provide an integrated mesh within and between the different levels. This Java based toolkit is used to analyze different social concepts based on initialization input from the user. The input alters a set of parameters used to influence the values associated with the simple agents, abstract agents, and the interactions (simple agent-simple agent or simple agent-abstract agent) between these entities. The results of phase-1 Seldon toolkit provide insight into how certain social concepts apply to different scenario development for inner city gang recruitment.

  2. Computational Structures Technology for Airframes and Propulsion Systems

    International Nuclear Information System (INIS)

    Noor, A.K.; Housner, J.M.; Starnes, J.H. Jr.; Hopkins, D.A.; Chamis, C.C.

    1992-05-01

    This conference publication contains the presentations and discussions from the joint University of Virginia (UVA)/NASA Workshops. The presentations included NASA Headquarters perspectives on High Speed Civil Transport (HSCT), goals and objectives of the UVA Center for Computational Structures Technology (CST), NASA and Air Force CST activities, CST activities for airframes and propulsion systems in industry, and CST activities at Sandia National Laboratory

  3. Computing a new family of shape descriptors for protein structures

    DEFF Research Database (Denmark)

    Røgen, Peter; Sinclair, Robert

    2003-01-01

    The large-scale 3D structure of a protein can be represented by the polygonal curve through the carbon a atoms of the protein backbone. We introduce an algorithm for computing the average number of times that a given configuration of crossings on such polygonal curves is seen, the average being...

  4. Computational design of patterned interfaces using reduced order models

    International Nuclear Information System (INIS)

    Vattre, A.J.; Abdolrahim, N.; Kolluri, K.; Demkowicz, M.J.

    2014-01-01

    Patterning is a familiar approach for imparting novel functionalities to free surfaces. We extend the patterning paradigm to interfaces between crystalline solids. Many interfaces have non-uniform internal structures comprised of misfit dislocations, which in turn govern interface properties. We develop and validate a computational strategy for designing interfaces with controlled misfit dislocation patterns by tailoring interface crystallography and composition. Our approach relies on a novel method for predicting the internal structure of interfaces: rather than obtaining it from resource-intensive atomistic simulations, we compute it using an efficient reduced order model based on anisotropic elasticity theory. Moreover, our strategy incorporates interface synthesis as a constraint on the design process. As an illustration, we apply our approach to the design of interfaces with rapid, 1-D point defect diffusion. Patterned interfaces may be integrated into the microstructure of composite materials, markedly improving performance. (authors)

  5. An investigation into the organisation and structural design of multi-computer process-control systems

    International Nuclear Information System (INIS)

    Gertenbach, W.P.

    1981-12-01

    A multi-computer system for the collection of data and control of distributed processes has been developed. The structure and organisation of this system, a study of the general theory of systems and of modularity was used as a basis for an investigation into the organisation and structured design of multi-computer process-control systems. A multi-dimensional model of multi-computer process-control systems was developed. In this model a strict separation was made between organisational properties of multi-computer process-control systems and implementation dependant properties. The model was based on the principles of hierarchical analysis and modularity. Several notions of hierarchy were found necessary to describe fully the organisation of multi-computer systems. A new concept, that of interconnection abstraction was identified. This concept is an extrapolation of implementation techniques in the hardware implementation area to the software implementation area. A synthesis procedure which relies heavily on the above described analysis of multi-computer process-control systems is proposed. The above mentioned model, and a set of performance factors which depend on a set of identified design criteria, were used to constrain the set of possible solutions to the multi-computer process-control system synthesis-procedure

  6. Creation of the computer model of the 'Ukrytie'

    International Nuclear Information System (INIS)

    Rud'ko, V.M.; Sidorenko, M.V.; Glukhen'kij, V.N.; Ankyanets, K.I.; Kozoriz, V.I.; Kuzin, V.M.

    1998-01-01

    This work covers analysis of initial documentation and other materials which are basic for developing of the computer spatial (3-dimensional) model of the 'Ukrytie', the grounds are given in a short from to practical application of the spatial model of the 'Ukrytie' in developing methods of stabilization of building structures of the 'Ukrytie' and safe removing of blockages, fuel containing materials (FCM) and other radio active waste, safe technological methods of transforming the 'Ukrytie' into an ecologically safe system. Also description of the required hardware and software is given

  7. Generalized Swept Mid-structure for Polygonal Models

    KAUST Repository

    Martin, Tobias; Chen, Guoning; Musuvathy, Suraj; Cohen, Elaine; Hansen, Charles

    2012-01-01

    We introduce a novel mid-structure called the generalized swept mid-structure (GSM) of a closed polygonal shape, and a framework to compute it. The GSM contains both curve and surface elements and has consistent sheet-by-sheet topology, versus triangle-by-triangle topology produced by other mid-structure methods. To obtain this structure, a harmonic function, defined on the volume that is enclosed by the surface, is used to decompose the volume into a set of slices. A technique for computing the 1D mid-structures of these slices is introduced. The mid-structures of adjacent slices are then iteratively matched through a boundary similarity computation and triangulated to form the GSM. This structure respects the topology of the input surface model is a hybrid mid-structure representation. The construction and topology of the GSM allows for local and global simplification, used in further applications such as parameterization, volumetric mesh generation and medical applications.

  8. Generalized Swept Mid-structure for Polygonal Models

    KAUST Repository

    Martin, Tobias

    2012-05-01

    We introduce a novel mid-structure called the generalized swept mid-structure (GSM) of a closed polygonal shape, and a framework to compute it. The GSM contains both curve and surface elements and has consistent sheet-by-sheet topology, versus triangle-by-triangle topology produced by other mid-structure methods. To obtain this structure, a harmonic function, defined on the volume that is enclosed by the surface, is used to decompose the volume into a set of slices. A technique for computing the 1D mid-structures of these slices is introduced. The mid-structures of adjacent slices are then iteratively matched through a boundary similarity computation and triangulated to form the GSM. This structure respects the topology of the input surface model is a hybrid mid-structure representation. The construction and topology of the GSM allows for local and global simplification, used in further applications such as parameterization, volumetric mesh generation and medical applications.

  9. Getting computer models to communicate; Faire communiquer les modeles numeriques

    Energy Technology Data Exchange (ETDEWEB)

    Caremoli, Ch. [Electricite de France (EDF), 75 - Paris (France). Dept. Mecanique et Modeles Numeriques; Erhard, P. [Electricite de France (EDF), 75 - Paris (France). Dept. Physique des Reacteurs

    1999-07-01

    Today's computers have the processing power to deliver detailed and global simulations of complex industrial processes such as the operation of a nuclear reactor core. So should we be producing new, global numerical models to take full advantage of this new-found power? If so, it would be a long-term job. There is, however, another solution; to couple the existing validated numerical models together so that they work as one. (authors)

  10. Computation material science of structural-phase transformation in casting aluminium alloys

    Science.gov (United States)

    Golod, V. M.; Dobosh, L. Yu

    2017-04-01

    Successive stages of computer simulation the formation of the casting microstructure under non-equilibrium conditions of crystallization of multicomponent aluminum alloys are presented. On the basis of computer thermodynamics and heat transfer during solidification of macroscale shaped castings are specified the boundary conditions of local heat exchange at mesoscale modeling of non-equilibrium formation the solid phase and of the component redistribution between phases during coalescence of secondary dendrite branches. Computer analysis of structural - phase transitions based on the principle of additive physico-chemical effect of the alloy components in the process of diffusional - capillary morphological evolution of the dendrite structure and the o of local dendrite heterogeneity which stochastic nature and extent are revealed under metallographic study and modeling by the Monte Carlo method. The integrated computational materials science tools at researches of alloys are focused and implemented on analysis the multiple-factor system of casting processes and prediction of casting microstructure.

  11. Development of a Fast Fluid-Structure Coupling Technique for Wind Turbine Computations

    DEFF Research Database (Denmark)

    Sessarego, Matias; Ramos García, Néstor; Shen, Wen Zhong

    2015-01-01

    Fluid-structure interaction simulations are routinely used in the wind energy industry to evaluate the aerodynamic and structural dynamic performance of wind turbines. Most aero-elastic codes in modern times implement a blade element momentum technique to model the rotor aerodynamics and a modal......, multi-body, or finite-element approach to model the turbine structural dynamics. The present paper describes a novel fluid-structure coupling technique which combines a threedimensional viscous-inviscid solver for horizontal-axis wind-turbine aerodynamics, called MIRAS, and the structural dynamics model...... used in the aero-elastic code FLEX5. The new code, MIRASFLEX, in general shows good agreement with the standard aero-elastic codes FLEX5 and FAST for various test cases. The structural model in MIRAS-FLEX acts to reduce the aerodynamic load computed by MIRAS, particularly near the tip and at high wind...

  12. Analysis of a Model for Computer Virus Transmission

    Directory of Open Access Journals (Sweden)

    Peng Qin

    2015-01-01

    Full Text Available Computer viruses remain a significant threat to computer networks. In this paper, the incorporation of new computers to the network and the removing of old computers from the network are considered. Meanwhile, the computers are equipped with antivirus software on the computer network. The computer virus model is established. Through the analysis of the model, disease-free and endemic equilibrium points are calculated. The stability conditions of the equilibria are derived. To illustrate our theoretical analysis, some numerical simulations are also included. The results provide a theoretical basis to control the spread of computer virus.

  13. Generalized added masses computation for fluid structure interaction

    International Nuclear Information System (INIS)

    Lazzeri, L.; Cecconi, S.; Scala, M.

    1983-01-01

    The aim of this paper a description of a method to simulate the dynamic effect of a fluid between two structures by means of an added mass and an added stiffness. The method is based on a potential theory which assumes the fluid is inviscid and incompressible (the case of compressibility is discussed); a solution of the corresponding field equation is given as a superposition of elementary conditions (i.e. applicable to elementary boundary conditions). Consequently the pressure and displacements of the fluid on the boundary are given as a function of the series coefficients; the ''work lost'' (i.e. the work done by the pressures on the difference between actual and estimated displacements) is minimized, in this way the expansion coefficients are related to the displacements on the boundaries. Virtual work procedures are then used to compute added masses. The particular case of a free surface (with gravity effects) is discussed, it is shown how the effect can be modelled by means of an added stiffness term. Some examples relative to vibrations in reservoirs are given and discussed. (orig.)

  14. Modeling Reality: How Computers Mirror Life

    International Nuclear Information System (INIS)

    Inoue, J-I

    2005-01-01

    Modeling Reality: How Computers Mirror Life covers a wide range of modern subjects in complex systems, suitable not only for undergraduate students who want to learn about modelling 'reality' by using computer simulations, but also for researchers who want to learn something about subjects outside of their majors and need a simple guide. Readers are not required to have specialized training before they start the book. Each chapter is organized so as to train the reader to grasp the essential idea of simulating phenomena and guide him/her towards more advanced areas. The topics presented in this textbook fall into two categories. The first is at graduate level, namely probability, statistics, information theory, graph theory, and the Turing machine, which are standard topics in the course of information science and information engineering departments. The second addresses more advanced topics, namely cellular automata, deterministic chaos, fractals, game theory, neural networks, and genetic algorithms. Several topics included here (neural networks, game theory, information processing, etc) are now some of the main subjects of statistical mechanics, and many papers related to these interdisciplinary fields are published in Journal of Physics A: Mathematical and General, so readers of this journal will be familiar with the subject areas of this book. However, each area is restricted to an elementary level and if readers wish to know more about the topics they are interested in, they will need more advanced books. For example, on neural networks, the text deals with the back-propagation algorithm for perceptron learning. Nowadays, however, this is a rather old topic, so the reader might well choose, for example, Introduction to the Theory of Neural Computation by J Hertz et al (Perseus books, 1991) or Statistical Physics of Spin Glasses and Information Processing by H Nishimori (Oxford University Press, 2001) for further reading. Nevertheless, this book is worthwhile

  15. Electromagnetic Physics Models for Parallel Computing Architectures

    International Nuclear Information System (INIS)

    Amadio, G; Bianchini, C; Iope, R; Ananya, A; Apostolakis, J; Aurora, A; Bandieramonte, M; Brun, R; Carminati, F; Gheata, A; Gheata, M; Goulas, I; Nikitina, T; Bhattacharyya, A; Mohanty, A; Canal, P; Elvira, D; Jun, S Y; Lima, G; Duhem, L

    2016-01-01

    The recent emergence of hardware architectures characterized by many-core or accelerated processors has opened new opportunities for concurrent programming models taking advantage of both SIMD and SIMT architectures. GeantV, a next generation detector simulation, has been designed to exploit both the vector capability of mainstream CPUs and multi-threading capabilities of coprocessors including NVidia GPUs and Intel Xeon Phi. The characteristics of these architectures are very different in terms of the vectorization depth and type of parallelization needed to achieve optimal performance. In this paper we describe implementation of electromagnetic physics models developed for parallel computing architectures as a part of the GeantV project. Results of preliminary performance evaluation and physics validation are presented as well. (paper)

  16. Electromagnetic Physics Models for Parallel Computing Architectures

    Science.gov (United States)

    Amadio, G.; Ananya, A.; Apostolakis, J.; Aurora, A.; Bandieramonte, M.; Bhattacharyya, A.; Bianchini, C.; Brun, R.; Canal, P.; Carminati, F.; Duhem, L.; Elvira, D.; Gheata, A.; Gheata, M.; Goulas, I.; Iope, R.; Jun, S. Y.; Lima, G.; Mohanty, A.; Nikitina, T.; Novak, M.; Pokorski, W.; Ribon, A.; Seghal, R.; Shadura, O.; Vallecorsa, S.; Wenzel, S.; Zhang, Y.

    2016-10-01

    The recent emergence of hardware architectures characterized by many-core or accelerated processors has opened new opportunities for concurrent programming models taking advantage of both SIMD and SIMT architectures. GeantV, a next generation detector simulation, has been designed to exploit both the vector capability of mainstream CPUs and multi-threading capabilities of coprocessors including NVidia GPUs and Intel Xeon Phi. The characteristics of these architectures are very different in terms of the vectorization depth and type of parallelization needed to achieve optimal performance. In this paper we describe implementation of electromagnetic physics models developed for parallel computing architectures as a part of the GeantV project. Results of preliminary performance evaluation and physics validation are presented as well.

  17. A COMPUTATIONAL MODEL OF MOTOR NEURON DEGENERATION

    Science.gov (United States)

    Le Masson, Gwendal; Przedborski, Serge; Abbott, L.F.

    2014-01-01

    SUMMARY To explore the link between bioenergetics and motor neuron degeneration, we used a computational model in which detailed morphology and ion conductance are paired with intracellular ATP production and consumption. We found that reduced ATP availability increases the metabolic cost of a single action potential and disrupts K+/Na+ homeostasis, resulting in a chronic depolarization. The magnitude of the ATP shortage at which this ionic instability occurs depends on the morphology and intrinsic conductance characteristic of the neuron. If ATP shortage is confined to the distal part of the axon, the ensuing local ionic instability eventually spreads to the whole neuron and involves fasciculation-like spiking events. A shortage of ATP also causes a rise in intracellular calcium. Our modeling work supports the notion that mitochondrial dysfunction can account for salient features of the paralytic disorder amyotrophic lateral sclerosis, including motor neuron hyperexcitability, fasciculation, and differential vulnerability of motor neuron subpopulations. PMID:25088365

  18. A computational model of motor neuron degeneration.

    Science.gov (United States)

    Le Masson, Gwendal; Przedborski, Serge; Abbott, L F

    2014-08-20

    To explore the link between bioenergetics and motor neuron degeneration, we used a computational model in which detailed morphology and ion conductance are paired with intracellular ATP production and consumption. We found that reduced ATP availability increases the metabolic cost of a single action potential and disrupts K+/Na+ homeostasis, resulting in a chronic depolarization. The magnitude of the ATP shortage at which this ionic instability occurs depends on the morphology and intrinsic conductance characteristic of the neuron. If ATP shortage is confined to the distal part of the axon, the ensuing local ionic instability eventually spreads to the whole neuron and involves fasciculation-like spiking events. A shortage of ATP also causes a rise in intracellular calcium. Our modeling work supports the notion that mitochondrial dysfunction can account for salient features of the paralytic disorder amyotrophic lateral sclerosis, including motor neuron hyperexcitability, fasciculation, and differential vulnerability of motor neuron subpopulations. Copyright © 2014 Elsevier Inc. All rights reserved.

  19. Computational models of intergroup competition and warfare.

    Energy Technology Data Exchange (ETDEWEB)

    Letendre, Kenneth (University of New Mexico); Abbott, Robert G.

    2011-11-01

    This document reports on the research of Kenneth Letendre, the recipient of a Sandia Graduate Research Fellowship at the University of New Mexico. Warfare is an extreme form of intergroup competition in which individuals make extreme sacrifices for the benefit of their nation or other group to which they belong. Among animals, limited, non-lethal competition is the norm. It is not fully understood what factors lead to warfare. We studied the global variation in the frequency of civil conflict among countries of the world, and its positive association with variation in the intensity of infectious disease. We demonstrated that the burden of human infectious disease importantly predicts the frequency of civil conflict and tested a causal model for this association based on the parasite-stress theory of sociality. We also investigated the organization of social foraging by colonies of harvester ants in the genus Pogonomyrmex, using both field studies and computer models.

  20. Algebraic computability and enumeration models recursion theory and descriptive complexity

    CERN Document Server

    Nourani, Cyrus F

    2016-01-01

    This book, Algebraic Computability and Enumeration Models: Recursion Theory and Descriptive Complexity, presents new techniques with functorial models to address important areas on pure mathematics and computability theory from the algebraic viewpoint. The reader is first introduced to categories and functorial models, with Kleene algebra examples for languages. Functorial models for Peano arithmetic are described toward important computational complexity areas on a Hilbert program, leading to computability with initial models. Infinite language categories are also introduced to explain descriptive complexity with recursive computability with admissible sets and urelements. Algebraic and categorical realizability is staged on several levels, addressing new computability questions with omitting types realizably. Further applications to computing with ultrafilters on sets and Turing degree computability are examined. Functorial models computability is presented with algebraic trees realizing intuitionistic type...

  1. Direct modeling for computational fluid dynamics

    Science.gov (United States)

    Xu, Kun

    2015-06-01

    All fluid dynamic equations are valid under their modeling scales, such as the particle mean free path and mean collision time scale of the Boltzmann equation and the hydrodynamic scale of the Navier-Stokes (NS) equations. The current computational fluid dynamics (CFD) focuses on the numerical solution of partial differential equations (PDEs), and its aim is to get the accurate solution of these governing equations. Under such a CFD practice, it is hard to develop a unified scheme that covers flow physics from kinetic to hydrodynamic scales continuously because there is no such governing equation which could make a smooth transition from the Boltzmann to the NS modeling. The study of fluid dynamics needs to go beyond the traditional numerical partial differential equations. The emerging engineering applications, such as air-vehicle design for near-space flight and flow and heat transfer in micro-devices, do require further expansion of the concept of gas dynamics to a larger domain of physical reality, rather than the traditional distinguishable governing equations. At the current stage, the non-equilibrium flow physics has not yet been well explored or clearly understood due to the lack of appropriate tools. Unfortunately, under the current numerical PDE approach, it is hard to develop such a meaningful tool due to the absence of valid PDEs. In order to construct multiscale and multiphysics simulation methods similar to the modeling process of constructing the Boltzmann or the NS governing equations, the development of a numerical algorithm should be based on the first principle of physical modeling. In this paper, instead of following the traditional numerical PDE path, we introduce direct modeling as a principle for CFD algorithm development. Since all computations are conducted in a discretized space with limited cell resolution, the flow physics to be modeled has to be done in the mesh size and time step scales. Here, the CFD is more or less a direct

  2. Stochastic linear programming models, theory, and computation

    CERN Document Server

    Kall, Peter

    2011-01-01

    This new edition of Stochastic Linear Programming: Models, Theory and Computation has been brought completely up to date, either dealing with or at least referring to new material on models and methods, including DEA with stochastic outputs modeled via constraints on special risk functions (generalizing chance constraints, ICC’s and CVaR constraints), material on Sharpe-ratio, and Asset Liability Management models involving CVaR in a multi-stage setup. To facilitate use as a text, exercises are included throughout the book, and web access is provided to a student version of the authors’ SLP-IOR software. Additionally, the authors have updated the Guide to Available Software, and they have included newer algorithms and modeling systems for SLP. The book is thus suitable as a text for advanced courses in stochastic optimization, and as a reference to the field. From Reviews of the First Edition: "The book presents a comprehensive study of stochastic linear optimization problems and their applications. … T...

  3. Computer-animated model of accommodation and presbyopia.

    Science.gov (United States)

    Goldberg, Daniel B

    2015-02-01

    To understand, demonstrate, and further research the mechanisms of accommodation and presbyopia. Private practice, Little Silver, New Jersey, USA. Experimental study. The CAMA 2.0 computer-animated model of accommodation and presbyopia was produced in collaboration with an experienced medical animator using Autodesk Maya animation software and Adobe After Effects. The computer-animated model demonstrates the configuration and synchronous movements of all accommodative elements. A new classification of the zonular apparatus based on structure and function is proposed. There are 3 divisions of zonular fibers; that is, anterior, crossing, and posterior. The crossing zonular fibers form a scaffolding to support the lens; the anterior and posterior zonular fibers work reciprocally to achieve focused vision. The model demonstrates the important support function of Weiger ligament. Dynamic movement of the ora serrata demonstrates that the forces of ciliary muscle contraction store energy for disaccommodation in the elastic choroid. The flow of aqueous and vitreous provides strong evidence for our understanding of the hydrodynamic interactions during the accommodative cycle. The interaction may result from the elastic stretch in the choroid transmitted to the vitreous rather than from vitreous pressue. The model supports the concept that presbyopia results from loss of elasticity and increasing ocular rigidity in both the lenticular and extralenticular structures. The computer-animated model demonstrates the structures of accommodation moving in synchrony and might enhance understanding of the mechanisms of accommodation and presbyopia. Dr. Goldberg is a consultant to Acevision, Inc., and Bausch & Lomb. Copyright © 2015 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

  4. Implementation of Grid-computing Framework for Simulation in Multi-scale Structural Analysis

    Directory of Open Access Journals (Sweden)

    Data Iranata

    2010-05-01

    Full Text Available A new grid-computing framework for simulation in multi-scale structural analysis is presented. Two levels of parallel processing will be involved in this framework: multiple local distributed computing environments connected by local network to form a grid-based cluster-to-cluster distributed computing environment. To successfully perform the simulation, a large-scale structural system task is decomposed into the simulations of a simplified global model and several detailed component models using various scales. These correlated multi-scale structural system tasks are distributed among clusters and connected together in a multi-level hierarchy and then coordinated over the internet. The software framework for supporting the multi-scale structural simulation approach is also presented. The program architecture design allows the integration of several multi-scale models as clients and servers under a single platform. To check its feasibility, a prototype software system has been designed and implemented to perform the proposed concept. The simulation results show that the software framework can increase the speedup performance of the structural analysis. Based on this result, the proposed grid-computing framework is suitable to perform the simulation of the multi-scale structural analysis.

  5. Computational Modeling of Photonic Crystal Microcavity Single-Photon Emitters

    Science.gov (United States)

    Saulnier, Nicole A.

    Conventional cryptography is based on algorithms that are mathematically complex and difficult to solve, such as factoring large numbers. The advent of a quantum computer would render these schemes useless. As scientists work to develop a quantum computer, cryptographers are developing new schemes for unconditionally secure cryptography. Quantum key distribution has emerged as one of the potential replacements of classical cryptography. It relics on the fact that measurement of a quantum bit changes the state of the bit and undetected eavesdropping is impossible. Single polarized photons can be used as the quantum bits, such that a quantum system would in some ways mirror the classical communication scheme. The quantum key distribution system would include components that create, transmit and detect single polarized photons. The focus of this work is on the development of an efficient single-photon source. This source is comprised of a single quantum dot inside of a photonic crystal microcavity. To better understand the physics behind the device, a computational model is developed. The model uses Finite-Difference Time-Domain methods to analyze the electromagnetic field distribution in photonic crystal microcavities. It uses an 8-band k · p perturbation theory to compute the energy band structure of the epitaxially grown quantum dots. We discuss a method that combines the results of these two calculations for determining the spontaneous emission lifetime of a quantum dot in bulk material or in a microcavity. The computational models developed in this thesis are used to identify and characterize microcavities for potential use in a single-photon source. The computational tools developed are also used to investigate novel photonic crystal microcavities that incorporate 1D distributed Bragg reflectors for vertical confinement. It is found that the spontaneous emission enhancement in the quasi-3D cavities can be significantly greater than in traditional suspended slab

  6. Learning general phonological rules from distributional information: a computational model.

    Science.gov (United States)

    Calamaro, Shira; Jarosz, Gaja

    2015-04-01

    Phonological rules create alternations in the phonetic realizations of related words. These rules must be learned by infants in order to identify the phonological inventory, the morphological structure, and the lexicon of a language. Recent work proposes a computational model for the learning of one kind of phonological alternation, allophony (Peperkamp, Le Calvez, Nadal, & Dupoux, 2006). This paper extends the model to account for learning of a broader set of phonological alternations and the formalization of these alternations as general rules. In Experiment 1, we apply the original model to new data in Dutch and demonstrate its limitations in learning nonallophonic rules. In Experiment 2, we extend the model to allow it to learn general rules for alternations that apply to a class of segments. In Experiment 3, the model is further extended to allow for generalization by context; we argue that this generalization must be constrained by linguistic principles. Copyright © 2014 Cognitive Science Society, Inc.

  7. Blind trials of computer-assisted structure elucidation software

    Directory of Open Access Journals (Sweden)

    Moser Arvin

    2012-02-01

    Full Text Available Abstract Background One of the largest challenges in chemistry today remains that of efficiently mining through vast amounts of data in order to elucidate the chemical structure for an unknown compound. The elucidated candidate compound must be fully consistent with the data and any other competing candidates efficiently eliminated without doubt by using additional data if necessary. It has become increasingly necessary to incorporate an in silico structure generation and verification tool to facilitate this elucidation process. An effective structure elucidation software technology aims to mimic the skills of a human in interpreting the complex nature of spectral data while producing a solution within a reasonable amount of time. This type of software is known as computer-assisted structure elucidation or CASE software. A systematic trial of the ACD/Structure Elucidator CASE software was conducted over an extended period of time by analysing a set of single and double-blind trials submitted by a global audience of scientists. The purpose of the blind trials was to reduce subjective bias. Double-blind trials comprised of data where the candidate compound was unknown to both the submitting scientist and the analyst. The level of expertise of the submitting scientist ranged from novice to expert structure elucidation specialists with experience in pharmaceutical, industrial, government and academic environments. Results Beginning in 2003, and for the following nine years, the algorithms and software technology contained within ACD/Structure Elucidator have been tested against 112 data sets; many of these were unique challenges. Of these challenges 9% were double-blind trials. The results of eighteen of the single-blind trials were investigated in detail and included problems of a diverse nature with many of the specific challenges associated with algorithmic structure elucidation such as deficiency in protons, structure symmetry, a large number of

  8. Mapping the Most Significant Computer Hacking Events to a Temporal Computer Attack Model

    OpenAIRE

    Heerden , Renier ,; Pieterse , Heloise; Irwin , Barry

    2012-01-01

    Part 4: Section 3: ICT for Peace and War; International audience; This paper presents eight of the most significant computer hacking events (also known as computer attacks). These events were selected because of their unique impact, methodology, or other properties. A temporal computer attack model is presented that can be used to model computer based attacks. This model consists of the following stages: Target Identification, Reconnaissance, Attack, and Post-Attack Reconnaissance stages. The...

  9. Computer models of vocal tract evolution: an overview and critique

    NARCIS (Netherlands)

    de Boer, B.; Fitch, W. T.

    2010-01-01

    Human speech has been investigated with computer models since the invention of digital computers, and models of the evolution of speech first appeared in the late 1960s and early 1970s. Speech science and computer models have a long shared history because speech is a physical signal and can be

  10. Control mechanism of double-rotator-structure ternary optical computer

    Science.gov (United States)

    Kai, SONG; Liping, YAN

    2017-03-01

    Double-rotator-structure ternary optical processor (DRSTOP) has two characteristics, namely, giant data-bits parallel computing and reconfigurable processor, which can handle thousands of data bits in parallel, and can run much faster than computers and other optical computer systems so far. In order to put DRSTOP into practical application, this paper established a series of methods, namely, task classification method, data-bits allocation method, control information generation method, control information formatting and sending method, and decoded results obtaining method and so on. These methods form the control mechanism of DRSTOP. This control mechanism makes DRSTOP become an automated computing platform. Compared with the traditional calculation tools, DRSTOP computing platform can ease the contradiction between high energy consumption and big data computing due to greatly reducing the cost of communications and I/O. Finally, the paper designed a set of experiments for DRSTOP control mechanism to verify its feasibility and correctness. Experimental results showed that the control mechanism is correct, feasible and efficient.

  11. Computational modeling of intraocular gas dynamics

    International Nuclear Information System (INIS)

    Noohi, P; Abdekhodaie, M J; Cheng, Y L

    2015-01-01

    The purpose of this study was to develop a computational model to simulate the dynamics of intraocular gas behavior in pneumatic retinopexy (PR) procedure. The presented model predicted intraocular gas volume at any time and determined the tolerance angle within which a patient can maneuver and still gas completely covers the tear(s). Computational fluid dynamics calculations were conducted to describe PR procedure. The geometrical model was constructed based on the rabbit and human eye dimensions. SF_6 in the form of pure and diluted with air was considered as the injected gas. The presented results indicated that the composition of the injected gas affected the gas absorption rate and gas volume. After injection of pure SF_6, the bubble expanded to 2.3 times of its initial volume during the first 23 h, but when diluted SF_6 was used, no significant expansion was observed. Also, head positioning for the treatment of retinal tear influenced the rate of gas absorption. Moreover, the determined tolerance angle depended on the bubble and tear size. More bubble expansion and smaller retinal tear caused greater tolerance angle. For example, after 23 h, for the tear size of 2 mm the tolerance angle of using pure SF_6 is 1.4 times more than that of using diluted SF_6 with 80% air. Composition of the injected gas and conditions of the tear in PR may dramatically affect the gas absorption rate and gas volume. Quantifying these effects helps to predict the tolerance angle and improve treatment efficiency. (paper)

  12. Using Computational and Mechanical Models to Study Animal Locomotion

    Science.gov (United States)

    Miller, Laura A.; Goldman, Daniel I.; Hedrick, Tyson L.; Tytell, Eric D.; Wang, Z. Jane; Yen, Jeannette; Alben, Silas

    2012-01-01

    Recent advances in computational methods have made realistic large-scale simulations of animal locomotion possible. This has resulted in numerous mathematical and computational studies of animal movement through fluids and over substrates with the purpose of better understanding organisms’ performance and improving the design of vehicles moving through air and water and on land. This work has also motivated the development of improved numerical methods and modeling techniques for animal locomotion that is characterized by the interactions of fluids, substrates, and structures. Despite the large body of recent work in this area, the application of mathematical and numerical methods to improve our understanding of organisms in the context of their environment and physiology has remained relatively unexplored. Nature has evolved a wide variety of fascinating mechanisms of locomotion that exploit the properties of complex materials and fluids, but only recently are the mathematical, computational, and robotic tools available to rigorously compare the relative advantages and disadvantages of different methods of locomotion in variable environments. Similarly, advances in computational physiology have only recently allowed investigators to explore how changes at the molecular, cellular, and tissue levels might lead to changes in performance at the organismal level. In this article, we highlight recent examples of how computational, mathematical, and experimental tools can be combined to ultimately answer the questions posed in one of the grand challenges in organismal biology: “Integrating living and physical systems.” PMID:22988026

  13. A New Perspective for the Calibration of Computational Predictor Models.

    Energy Technology Data Exchange (ETDEWEB)

    Crespo, Luis Guillermo

    2014-11-01

    This paper presents a framework for calibrating computational models using data from sev- eral and possibly dissimilar validation experiments. The offset between model predictions and observations, which might be caused by measurement noise, model-form uncertainty, and numerical error, drives the process by which uncertainty in the models parameters is characterized. The resulting description of uncertainty along with the computational model constitute a predictor model. Two types of predictor models are studied: Interval Predictor Models (IPMs) and Random Predictor Models (RPMs). IPMs use sets to characterize uncer- tainty, whereas RPMs use random vectors. The propagation of a set through a model makes the response an interval valued function of the state, whereas the propagation of a random vector yields a random process. Optimization-based strategies for calculating both types of predictor models are proposed. Whereas the formulations used to calculate IPMs target solutions leading to the interval value function of minimal spread containing all observations, those for RPMs seek to maximize the models' ability to reproduce the distribution of obser- vations. Regarding RPMs, we choose a structure for the random vector (i.e., the assignment of probability to points in the parameter space) solely dependent on the prediction error. As such, the probabilistic description of uncertainty is not a subjective assignment of belief, nor is it expected to asymptotically converge to a fixed value, but instead it is a description of the model's ability to reproduce the experimental data. This framework enables evaluating the spread and distribution of the predicted response of target applications depending on the same parameters beyond the validation domain (i.e., roll-up and extrapolation).

  14. Parallel Computing for Terrestrial Ecosystem Carbon Modeling

    International Nuclear Information System (INIS)

    Wang, Dali; Post, Wilfred M.; Ricciuto, Daniel M.; Berry, Michael

    2011-01-01

    Terrestrial ecosystems are a primary component of research on global environmental change. Observational and modeling research on terrestrial ecosystems at the global scale, however, has lagged behind their counterparts for oceanic and atmospheric systems, largely because the unique challenges associated with the tremendous diversity and complexity of terrestrial ecosystems. There are 8 major types of terrestrial ecosystem: tropical rain forest, savannas, deserts, temperate grassland, deciduous forest, coniferous forest, tundra, and chaparral. The carbon cycle is an important mechanism in the coupling of terrestrial ecosystems with climate through biological fluxes of CO 2 . The influence of terrestrial ecosystems on atmospheric CO 2 can be modeled via several means at different timescales. Important processes include plant dynamics, change in land use, as well as ecosystem biogeography. Over the past several decades, many terrestrial ecosystem models (see the 'Model developments' section) have been developed to understand the interactions between terrestrial carbon storage and CO 2 concentration in the atmosphere, as well as the consequences of these interactions. Early TECMs generally adapted simple box-flow exchange models, in which photosynthetic CO 2 uptake and respiratory CO 2 release are simulated in an empirical manner with a small number of vegetation and soil carbon pools. Demands on kinds and amount of information required from global TECMs have grown. Recently, along with the rapid development of parallel computing, spatially explicit TECMs with detailed process based representations of carbon dynamics become attractive, because those models can readily incorporate a variety of additional ecosystem processes (such as dispersal, establishment, growth, mortality etc.) and environmental factors (such as landscape position, pest populations, disturbances, resource manipulations, etc.), and provide information to frame policy options for climate change

  15. A Novel Method to Verify Multilevel Computational Models of Biological Systems Using Multiscale Spatio-Temporal Meta Model Checking.

    Science.gov (United States)

    Pârvu, Ovidiu; Gilbert, David

    2016-01-01

    Insights gained from multilevel computational models of biological systems can be translated into real-life applications only if the model correctness has been verified first. One of the most frequently employed in silico techniques for computational model verification is model checking. Traditional model checking approaches only consider the evolution of numeric values, such as concentrations, over time and are appropriate for computational models of small scale systems (e.g. intracellular networks). However for gaining a systems level understanding of how biological organisms function it is essential to consider more complex large scale biological systems (e.g. organs). Verifying computational models of such systems requires capturing both how numeric values and properties of (emergent) spatial structures (e.g. area of multicellular population) change over time and across multiple levels of organization, which are not considered by existing model checking approaches. To address this limitation we have developed a novel approximate probabilistic multiscale spatio-temporal meta model checking methodology for verifying multilevel computational models relative to specifications describing the desired/expected system behaviour. The methodology is generic and supports computational models encoded using various high-level modelling formalisms because it is defined relative to time series data and not the models used to generate it. In addition, the methodology can be automatically adapted to case study specific types of spatial structures and properties using the spatio-temporal meta model checking concept. To automate the computational model verification process we have implemented the model checking approach in the software tool Mule (http://mule.modelchecking.org). Its applicability is illustrated against four systems biology computational models previously published in the literature encoding the rat cardiovascular system dynamics, the uterine contractions of labour

  16. Track structure in biological models.

    Science.gov (United States)

    Curtis, S B

    1986-01-01

    High-energy heavy ions in the galactic cosmic radiation (HZE particles) may pose a special risk during long term manned space flights outside the sheltering confines of the earth's geomagnetic field. These particles are highly ionizing, and they and their nuclear secondaries can penetrate many centimeters of body tissue. The three dimensional patterns of ionizations they create as they lose energy are referred to as their track structure. Several models of biological action on mammalian cells attempt to treat track structure or related quantities in their formulation. The methods by which they do this are reviewed. The proximity function is introduced in connection with the theory of Dual Radiation Action (DRA). The ion-gamma kill (IGK) model introduces the radial energy-density distribution, which is a smooth function characterizing both the magnitude and extension of a charged particle track. The lethal, potentially lethal (LPL) model introduces lambda, the mean distance between relevant ion clusters or biochemical species along the track. Since very localized energy depositions (within approximately 10 nm) are emphasized, the proximity function as defined in the DRA model is not of utility in characterizing track structure in the LPL formulation.

  17. Prediction of the behavior of pedestrian bridges using computer models

    Directory of Open Access Journals (Sweden)

    Jonathan José Cala Monroy

    2017-07-01

    Full Text Available Introduction: The present article is aimed to present a brief introduction of the issues related to the low-frequency vibrations, by indicating human walking as its relevant source which affecting structures of the footbridges and is turned into inconveniences to the pedestrian traffic. Objective: The main objective of this research paper is to explain the most common methods used by engineers for the evaluation of the vibrations and their effects as well as their limitations, furthermore a computer modeling technique was developed in order to approach it to the reality of the phenomenon of vibrations in pedestrian bridges. Methodology: The present work was divided into main phases: The first phase was a conceptual bibliographical review of the subject of floor vibrations by focusing on the use of the Design Guide No. 11 of the American Institute of Steel Constructions, with regard to the second phase, it had to do with the developing of a computer model which included a definition of variables, the elaboration of a dynamic model of the structure, the calibration of the model, the evaluation of the parameters under study and the analysis of results and conclusions. Results: Consequently, and according to the preliminary stages, the results of the acceleration were obtained to different frequencies and to different degrees of damping by observing that the chosen sample was potentially susceptible between four and eight Hz ranges, hence when resonances took place the mentioned structure presented a peak acceleration above the threshold recommended by human beings comfort related to pedestrian bridges. Conclusions: To conclude it can be said that through the appropriate modeling techniques and finite elements convenient and reliable results should be accomplished that leading the design process of structures as pedestrian bridges.

  18. Modeling of Communication in a Computational Situation Assessment Model

    International Nuclear Information System (INIS)

    Lee, Hyun Chul; Seong, Poong Hyun

    2009-01-01

    Operators in nuclear power plants have to acquire information from human system interfaces (HSIs) and the environment in order to create, update, and confirm their understanding of a plant state, or situation awareness, because failures of situation assessment may result in wrong decisions for process control and finally errors of commission in nuclear power plants. Quantitative or prescriptive models to predict operator's situation assessment in a situation, the results of situation assessment, provide many benefits such as HSI design solutions, human performance data, and human reliability. Unfortunately, a few computational situation assessment models for NPP operators have been proposed and those insufficiently embed human cognitive characteristics. Thus we proposed a new computational situation assessment model of nuclear power plant operators. The proposed model incorporating significant cognitive factors uses a Bayesian belief network (BBN) as model architecture. It is believed that communication between nuclear power plant operators affects operators' situation assessment and its result, situation awareness. We tried to verify that the proposed model represent the effects of communication on situation assessment. As the result, the proposed model succeeded in representing the operators' behavior and this paper shows the details

  19. Methodical Approaches to Teaching of Computer Modeling in Computer Science Course

    Science.gov (United States)

    Rakhimzhanova, B. Lyazzat; Issabayeva, N. Darazha; Khakimova, Tiyshtik; Bolyskhanova, J. Madina

    2015-01-01

    The purpose of this study was to justify of the formation technique of representation of modeling methodology at computer science lessons. The necessity of studying computer modeling is that the current trends of strengthening of general education and worldview functions of computer science define the necessity of additional research of the…

  20. Model to Implement Virtual Computing Labs via Cloud Computing Services

    OpenAIRE

    Washington Luna Encalada; José Luis Castillo Sequera

    2017-01-01

    In recent years, we have seen a significant number of new technological ideas appearing in literature discussing the future of education. For example, E-learning, cloud computing, social networking, virtual laboratories, virtual realities, virtual worlds, massive open online courses (MOOCs), and bring your own device (BYOD) are all new concepts of immersive and global education that have emerged in educational literature. One of the greatest challenges presented to e-learning solutions is the...

  1. The Computational Properties of a Simplified Cortical Column Model.

    Science.gov (United States)

    Cain, Nicholas; Iyer, Ramakrishnan; Koch, Christof; Mihalas, Stefan

    2016-09-01

    The mammalian neocortex has a repetitious, laminar structure and performs functions integral to higher cognitive processes, including sensory perception, memory, and coordinated motor output. What computations does this circuitry subserve that link these unique structural elements to their function? Potjans and Diesmann (2014) parameterized a four-layer, two cell type (i.e. excitatory and inhibitory) model of a cortical column with homogeneous populations and cell type dependent connection probabilities. We implement a version of their model using a displacement integro-partial differential equation (DiPDE) population density model. This approach, exact in the limit of large homogeneous populations, provides a fast numerical method to solve equations describing the full probability density distribution of neuronal membrane potentials. It lends itself to quickly analyzing the mean response properties of population-scale firing rate dynamics. We use this strategy to examine the input-output relationship of the Potjans and Diesmann cortical column model to understand its computational properties. When inputs are constrained to jointly and equally target excitatory and inhibitory neurons, we find a large linear regime where the effect of a multi-layer input signal can be reduced to a linear combination of component signals. One of these, a simple subtractive operation, can act as an error signal passed between hierarchical processing stages.

  2. Computational design of proteins with novel structure and functions

    International Nuclear Information System (INIS)

    Yang Wei; Lai Lu-Hua

    2016-01-01

    Computational design of proteins is a relatively new field, where scientists search the enormous sequence space for sequences that can fold into desired structure and perform desired functions. With the computational approach, proteins can be designed, for example, as regulators of biological processes, novel enzymes, or as biotherapeutics. These approaches not only provide valuable information for understanding of sequence–structure–function relations in proteins, but also hold promise for applications to protein engineering and biomedical research. In this review, we briefly introduce the rationale for computational protein design, then summarize the recent progress in this field, including de novo protein design, enzyme design, and design of protein–protein interactions. Challenges and future prospects of this field are also discussed. (topical review)

  3. Achievements and challenges in structural bioinformatics and computational biophysics.

    Science.gov (United States)

    Samish, Ilan; Bourne, Philip E; Najmanovich, Rafael J

    2015-01-01

    The field of structural bioinformatics and computational biophysics has undergone a revolution in the last 10 years. Developments that are captured annually through the 3DSIG meeting, upon which this article reflects. An increase in the accessible data, computational resources and methodology has resulted in an increase in the size and resolution of studied systems and the complexity of the questions amenable to research. Concomitantly, the parameterization and efficiency of the methods have markedly improved along with their cross-validation with other computational and experimental results. The field exhibits an ever-increasing integration with biochemistry, biophysics and other disciplines. In this article, we discuss recent achievements along with current challenges within the field. © The Author 2014. Published by Oxford University Press.

  4. Computer modelling of eddy current probes

    International Nuclear Information System (INIS)

    Sullivan, S.P.

    1992-01-01

    Computer programs have been developed for modelling impedance and transmit-receive eddy current probes in two-dimensional axis-symmetric configurations. These programs, which are based on analytic equations, simulate bobbin probes in infinitely long tubes and surface probes on plates. They calculate probe signal due to uniform variations in conductor thickness, resistivity and permeability. These signals depend on probe design and frequency. A finite element numerical program has been procured to calculate magnetic permeability in non-linear ferromagnetic materials. Permeability values from these calculations can be incorporated into the above analytic programs to predict signals from eddy current probes with permanent magnets in ferromagnetic tubes. These programs were used to test various probe designs for new testing applications. Measurements of magnetic permeability in magnetically biased ferromagnetic materials have been performed by superimposing experimental signals, from special laboratory ET probes, on impedance plane diagrams calculated using these programs. (author). 3 refs., 2 figs

  5. The MESORAD dose assessment model: Computer code

    International Nuclear Information System (INIS)

    Ramsdell, J.V.; Athey, G.F.; Bander, T.J.; Scherpelz, R.I.

    1988-10-01

    MESORAD is a dose equivalent model for emergency response applications that is designed to be run on minicomputers. It has been developed by the Pacific Northwest Laboratory for use as part of the Intermediate Dose Assessment System in the US Nuclear Regulatory Commission Operations Center in Washington, DC, and the Emergency Management System in the US Department of Energy Unified Dose Assessment Center in Richland, Washington. This volume describes the MESORAD computer code and contains a listing of the code. The technical basis for MESORAD is described in the first volume of this report (Scherpelz et al. 1986). A third volume of the documentation planned. That volume will contain utility programs and input and output files that can be used to check the implementation of MESORAD. 18 figs., 4 tabs

  6. Computational Process Modeling for Additive Manufacturing (OSU)

    Science.gov (United States)

    Bagg, Stacey; Zhang, Wei

    2015-01-01

    Powder-Bed Additive Manufacturing (AM) through Direct Metal Laser Sintering (DMLS) or Selective Laser Melting (SLM) is being used by NASA and the Aerospace industry to "print" parts that traditionally are very complex, high cost, or long schedule lead items. The process spreads a thin layer of metal powder over a build platform, then melts the powder in a series of welds in a desired shape. The next layer of powder is applied, and the process is repeated until layer-by-layer, a very complex part can be built. This reduces cost and schedule by eliminating very complex tooling and processes traditionally used in aerospace component manufacturing. To use the process to print end-use items, NASA seeks to understand SLM material well enough to develop a method of qualifying parts for space flight operation. Traditionally, a new material process takes many years and high investment to generate statistical databases and experiential knowledge, but computational modeling can truncate the schedule and cost -many experiments can be run quickly in a model, which would take years and a high material cost to run empirically. This project seeks to optimize material build parameters with reduced time and cost through modeling.

  7. A model for adatom structures

    Science.gov (United States)

    Kappus, W.

    1981-06-01

    A model concerning adatom structures is proposed. Attractive nearest neighbour interactions, which may be of electronic nature lead to 2-dimensional condensation. Every pair bond causes and elastic dipole. The elastic dipoles interact via substrate strains with an anisotropic s -3 power law. Different types of adatoms or sites are permitted and many-body effects result, from the assumptions. Electric dipole interactions of adatoms are included for comparison. The model is applied to the W(110) surface and compared with superstructures experimentally found in the W(110)-0 system. It is found that there is still lack for an additional next-nearest neighbour interaction.

  8. Modeling Techniques for a Computational Efficient Dynamic Turbofan Engine Model

    Directory of Open Access Journals (Sweden)

    Rory A. Roberts

    2014-01-01

    Full Text Available A transient two-stream engine model has been developed. Individual component models developed exclusively in MATLAB/Simulink including the fan, high pressure compressor, combustor, high pressure turbine, low pressure turbine, plenum volumes, and exit nozzle have been combined to investigate the behavior of a turbofan two-stream engine. Special attention has been paid to the development of transient capabilities throughout the model, increasing physics model, eliminating algebraic constraints, and reducing simulation time through enabling the use of advanced numerical solvers. The lessening of computation time is paramount for conducting future aircraft system-level design trade studies and optimization. The new engine model is simulated for a fuel perturbation and a specified mission while tracking critical parameters. These results, as well as the simulation times, are presented. The new approach significantly reduces the simulation time.

  9. Efficient Skyline Computation in Structured Peer-to-Peer Systems

    DEFF Research Database (Denmark)

    Cui, Bin; Chen, Lijiang; Xu, Linhao

    2009-01-01

    An increasing number of large-scale applications exploit peer-to-peer network architecture to provide highly scalable and flexible services. Among these applications, data management in peer-to-peer systems is one of the interesting domains. In this paper, we investigate the multidimensional...... skyline computation problem on a structured peer-to-peer network. In order to achieve low communication cost and quick response time, we utilize the iMinMax(\\theta ) method to transform high-dimensional data to one-dimensional value and distribute the data in a structured peer-to-peer network called BATON....... Thereafter, we propose a progressive algorithm with adaptive filter technique for efficient skyline computation in this environment. We further discuss some optimization techniques for the algorithm, and summarize the key principles of our algorithm into a query routing protocol with detailed analysis...

  10. Development of tools and models for computational fracture assessment

    International Nuclear Information System (INIS)

    Talja, H.; Santaoja, K.

    1998-01-01

    The aim of the work presented in this paper has been to develop and test new computational tools and theoretically more sound methods for fracture mechanical analysis. The applicability of the engineering integrity assessment system MASI for evaluation of piping components has been extended. The most important motivation for the theoretical development have been the well-known fundamental limitations in the validity of J-integral, which limits its applicability in many important practical safety assessment cases. Examples are extensive plastic deformation, multimaterial structures and ascending loading paths (especially warm prestress, WPS). Further, the micromechanical Gurson model has been applied to several reactor pressure vessel materials. Special attention is paid to the transferability of Gurson model parameters from tensile test results to prediction of ductile failure behaviour of cracked structures. (author)

  11. State-Transition Structures in Physics and in Computation

    Science.gov (United States)

    Petri, C. A.

    1982-12-01

    In order to establish close connections between physical and computational processes, it is assumed that the concepts of “state” and of “transition” are acceptable both to physicists and to computer scientists, at least in an informal way. The aim of this paper is to propose formal definitions of state and transition elements on the basis of very low level physical concepts in such a way that (1) all physically possible computations can be described as embedded in physical processes; (2) the computational aspects of physical processes can be described on a well-defined level of abstraction; (3) the gulf between the continuous models of physics and the discrete models of computer science can be bridged by simple mathematical constructs which may be given a physical interpretation; (4) a combinatorial, nonstatistical definition of “information” can be given on low levels of abstraction which may serve as a basis to derive higher-level concepts of information, e.g., by a statistical or probabilistic approach. Conceivable practical consequences are discussed.

  12. Computational Modeling of Auxin: A Foundation for Plant Engineering.

    Science.gov (United States)

    Morales-Tapia, Alejandro; Cruz-Ramírez, Alfredo

    2016-01-01

    Since the development of agriculture, humans have relied on the cultivation of plants to satisfy our increasing demand for food, natural products, and other raw materials. As we understand more about plant development, we can better manipulate plants to fulfill our particular needs. Auxins are a class of simple metabolites that coordinate many developmental activities like growth and the appearance of functional structures in plants. Computational modeling of auxin has proven to be an excellent tool in elucidating many mechanisms that underlie these developmental events. Due to the complexity of these mechanisms, current modeling efforts are concerned only with single phenomena focused on narrow spatial and developmental contexts; but a general model of plant development could be assembled by integrating the insights from all of them. In this perspective, we summarize the current collection of auxin-driven computational models, focusing on how they could come together into a single model for plant development. A model of this nature would allow researchers to test hypotheses in silico and yield accurate predictions about the behavior of a plant under a given set of physical and biochemical constraints. It would also provide a solid foundation toward the establishment of plant engineering, a proposed discipline intended to enable the design and production of plants that exhibit an arbitrarily defined set of features.

  13. Bayesian Computational Sensor Networks for Aircraft Structural Health Monitoring

    Science.gov (United States)

    2016-02-02

    Virginia 22203 Air Force Research Laboratory Air Force Materiel Command 1 Final Performance Report: AFOSR T.C. Henderson , V.J. Mathews, and D...AFRL-AFOSR-VA-TR-2016-0094 Bayesian Computational Sensor Networks for Aircraft Structural Health Monitoring. Thomas Henderson UNIVERSITY OF UTAH SALT...The people who worked on this project include: Thomas C. Henderson , John Mathews, Jingru Zhou, Daimei Zhij, Ahmad Zoubi, Sabita Nahata, Dan Adams

  14. Description of a method for computing fluid-structure interaction

    International Nuclear Information System (INIS)

    Gantenbein, F.

    1982-02-01

    A general formulation allowing computation of structure vibrations in a dense fluid is described. It is based on fluid modelisation by fluid finite elements. For each fluid node are associated two variables: the pressure p and a variable π defined as p=d 2 π/dt 2 . Coupling between structure and fluid is introduced by surface elements. This method is easy to introduce in a general finite element code. Validation was obtained by analytical calculus and tests. It is widely used for vibrational and seismic studies of pipes and internals of nuclear reactors some applications are presented [fr

  15. Advances in Computational Fluid-Structure Interaction and Flow Simulation Conference

    CERN Document Server

    Takizawa, Kenji

    2016-01-01

    This contributed volume celebrates the work of Tayfun E. Tezduyar on the occasion of his 60th birthday. The articles it contains were born out of the Advances in Computational Fluid-Structure Interaction and Flow Simulation (AFSI 2014) conference, also dedicated to Prof. Tezduyar and held at Waseda University in Tokyo, Japan on March 19-21, 2014. The contributing authors represent a group of international experts in the field who discuss recent trends and new directions in computational fluid dynamics (CFD) and fluid-structure interaction (FSI). Organized into seven distinct parts arranged by thematic topics, the papers included cover basic methods and applications of CFD, flows with moving boundaries and interfaces, phase-field modeling, computer science and high-performance computing (HPC) aspects of flow simulation, mathematical methods, biomedical applications, and FSI. Researchers, practitioners, and advanced graduate students working on CFD, FSI, and related topics will find this collection to be a defi...

  16. Blackboard architecture and qualitative model in a computer aided assistant designed to define computers for HEP computing

    International Nuclear Information System (INIS)

    Nodarse, F.F.; Ivanov, V.G.

    1991-01-01

    Using BLACKBOARD architecture and qualitative model, an expert systm was developed to assist the use in defining the computers method for High Energy Physics computing. The COMEX system requires an IBM AT personal computer or compatible with than 640 Kb RAM and hard disk. 5 refs.; 9 figs

  17. Perspectives for computational modeling of cell replacement for neurological disorders

    Directory of Open Access Journals (Sweden)

    James B Aimone

    2013-11-01

    Full Text Available Mathematical modeling of anatomically-constrained neural networks has provided significant insights regarding the response of networks to neurological disorders or injury. A logical extension of these models is to incorporate treatment regimens to investigate network responses to intervention. The addition of nascent neurons from stem cell precursors into damaged or diseased tissue has been used as a successful therapeutic tool in recent decades. Interestingly, models have been developed to examine the incorporation of new neurons into intact adult structures, particularly the dentate granule neurons of the hippocampus. These studies suggest that the unique properties of maturing neurons can impact circuit behavior in unanticipated ways. In this perspective, we review the current status of models used to examine damaged CNS structures with particular focus on cortical damage due to stroke. Secondly, we suggest that computational modeling of cell replacement therapies can be made feasible by implementing approaches taken by current models of adult neurogenesis. The development of these models is critical for generating hypotheses regarding transplant therapies and improving outcomes by tailoring transplants to desired effects.

  18. Computational needs for modelling accelerator components

    International Nuclear Information System (INIS)

    Hanerfeld, H.

    1985-06-01

    The particle-in-cell MASK is being used to model several different electron accelerator components. These studies are being used both to design new devices and to understand particle behavior within existing structures. Studies include the injector for the Stanford Linear Collider and the 50 megawatt klystron currently being built at SLAC. MASK is a 2D electromagnetic code which is being used by SLAC both on our own IBM 3081 and on the CRAY X-MP at the NMFECC. Our experience with running MASK illustrates the need for supercomputers to continue work of the kind described. 3 refs., 2 figs

  19. Computer Simulation of Atoms Nuclei Structure Using Information Coefficients of Proportionality

    OpenAIRE

    Labushev, Mikhail M.

    2012-01-01

    The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the structure of atom nucleus. The results of computer simulation show high potential of nucleus structure research for the characterization of their chemical and physical properties.

  20. The use of conduction model in laser weld profile computation

    Science.gov (United States)

    Grabas, Bogusław

    2007-02-01

    Profiles of joints resulting from deep penetration laser beam welding of a flat workpiece of carbon steel were computed. A semi-analytical conduction model solved with Green's function method was used in computations. In the model, the moving heat source was attenuated exponentially in accordance with Beer-Lambert law. Computational results were compared with those in the experiment.

  1. Performance of Air Pollution Models on Massively Parallel Computers

    DEFF Research Database (Denmark)

    Brown, John; Hansen, Per Christian; Wasniewski, Jerzy

    1996-01-01

    To compare the performance and use of three massively parallel SIMD computers, we implemented a large air pollution model on the computers. Using a realistic large-scale model, we gain detailed insight about the performance of the three computers when used to solve large-scale scientific problems...

  2. Computational and Organotypic Modeling of Microcephaly ...

    Science.gov (United States)

    Microcephaly is associated with reduced cortical surface area and ventricular dilations. Many genetic and environmental factors precipitate this malformation, including prenatal alcohol exposure and maternal Zika infection. This complexity motivates the engineering of computational and experimental models to probe the underlying molecular targets, cellular consequences, and biological processes. We describe an Adverse Outcome Pathway (AOP) framework for microcephaly derived from literature on all gene-, chemical-, or viral- effects and brain development. Overlap with NTDs is likely, although the AOP connections identified here focused on microcephaly as the adverse outcome. A query of the Mammalian Phenotype Browser database for ‘microcephaly’ (MP:0000433) returned 85 gene associations; several function in microtubule assembly and centrosome cycle regulated by (microcephalin, MCPH1), a gene for primary microcephaly in humans. The developing ventricular zone is the likely target. In this zone, neuroprogenitor cells (NPCs) self-replicate during the 1st trimester setting brain size, followed by neural differentiation of the neocortex. Recent studies with human NPCs confirmed infectivity with Zika virions invoking critical cell loss (apoptosis) of precursor NPCs; similar findings have been shown with fetal alcohol or methylmercury exposure in rodent studies, leading to mathematical models of NPC dynamics in size determination of the ventricular zone. A key event

  3. Computer modeling of the Cabriolet Event

    International Nuclear Information System (INIS)

    Kamegai, M.

    1979-01-01

    Computer modeling techniques are described for calculating the results of underground nuclear explosions at depths shallow enough to produce cratering. The techniques are applied to the Cabriolet Event, a well-documented nuclear excavation experiment, and the calculations give good agreement with the experimental results. It is concluded that, given data obtainable by outside observers, these modeling techniques are capable of verifying the yield and depth of underground nuclear cratering explosions, and that they could thus be useful in monitoring another country's compliance with treaty agreements on nuclear testing limitations. Several important facts emerge from the study: (1) seismic energy is produced by only a fraction of the nuclear yield, a fraction depending strongly on the depth of shot and the mechanical properties of the surrounding rock; (2) temperature of the vented gas can be predicted accurately only if good equations of state are available for the rock in the detonation zone; and (3) temperature of the vented gas is strongly dependent on the cooling effect, before venting, of mixing with melted rock in the expanding cavity and, to a lesser extent, on the cooling effect of water in the rock

  4. Random matrix model of adiabatic quantum computing

    International Nuclear Information System (INIS)

    Mitchell, David R.; Adami, Christoph; Lue, Waynn; Williams, Colin P.

    2005-01-01

    We present an analysis of the quantum adiabatic algorithm for solving hard instances of 3-SAT (an NP-complete problem) in terms of random matrix theory (RMT). We determine the global regularity of the spectral fluctuations of the instantaneous Hamiltonians encountered during the interpolation between the starting Hamiltonians and the ones whose ground states encode the solutions to the computational problems of interest. At each interpolation point, we quantify the degree of regularity of the average spectral distribution via its Brody parameter, a measure that distinguishes regular (i.e., Poissonian) from chaotic (i.e., Wigner-type) distributions of normalized nearest-neighbor spacings. We find that for hard problem instances - i.e., those having a critical ratio of clauses to variables - the spectral fluctuations typically become irregular across a contiguous region of the interpolation parameter, while the spectrum is regular for easy instances. Within the hard region, RMT may be applied to obtain a mathematical model of the probability of avoided level crossings and concomitant failure rate of the adiabatic algorithm due to nonadiabatic Landau-Zener-type transitions. Our model predicts that if the interpolation is performed at a uniform rate, the average failure rate of the quantum adiabatic algorithm, when averaged over hard problem instances, scales exponentially with increasing problem size

  5. Computational Modeling of Biological Systems From Molecules to Pathways

    CERN Document Server

    2012-01-01

    Computational modeling is emerging as a powerful new approach for studying and manipulating biological systems. Many diverse methods have been developed to model, visualize, and rationally alter these systems at various length scales, from atomic resolution to the level of cellular pathways. Processes taking place at larger time and length scales, such as molecular evolution, have also greatly benefited from new breeds of computational approaches. Computational Modeling of Biological Systems: From Molecules to Pathways provides an overview of established computational methods for the modeling of biologically and medically relevant systems. It is suitable for researchers and professionals working in the fields of biophysics, computational biology, systems biology, and molecular medicine.

  6. Recent advances in computational structural reliability analysis methods

    Science.gov (United States)

    Thacker, Ben H.; Wu, Y.-T.; Millwater, Harry R.; Torng, Tony Y.; Riha, David S.

    1993-10-01

    The goal of structural reliability analysis is to determine the probability that the structure will adequately perform its intended function when operating under the given environmental conditions. Thus, the notion of reliability admits the possibility of failure. Given the fact that many different modes of failure are usually possible, achievement of this goal is a formidable task, especially for large, complex structural systems. The traditional (deterministic) design methodology attempts to assure reliability by the application of safety factors and conservative assumptions. However, the safety factor approach lacks a quantitative basis in that the level of reliability is never known and usually results in overly conservative designs because of compounding conservatisms. Furthermore, problem parameters that control the reliability are not identified, nor their importance evaluated. A summary of recent advances in computational structural reliability assessment is presented. A significant level of activity in the research and development community was seen recently, much of which was directed towards the prediction of failure probabilities for single mode failures. The focus is to present some early results and demonstrations of advanced reliability methods applied to structural system problems. This includes structures that can fail as a result of multiple component failures (e.g., a redundant truss), or structural components that may fail due to multiple interacting failure modes (e.g., excessive deflection, resonate vibration, or creep rupture). From these results, some observations and recommendations are made with regard to future research needs.

  7. Computational modeling of human oral bioavailability: what will be next?

    Science.gov (United States)

    Cabrera-Pérez, Miguel Ángel; Pham-The, Hai

    2018-06-01

    The oral route is the most convenient way of administrating drugs. Therefore, accurate determination of oral bioavailability is paramount during drug discovery and development. Quantitative structure-property relationship (QSPR), rule-of-thumb (RoT) and physiologically based-pharmacokinetic (PBPK) approaches are promising alternatives to the early oral bioavailability prediction. Areas covered: The authors give insight into the factors affecting bioavailability, the fundamental theoretical framework and the practical aspects of computational methods for predicting this property. They also give their perspectives on future computational models for estimating oral bioavailability. Expert opinion: Oral bioavailability is a multi-factorial pharmacokinetic property with its accurate prediction challenging. For RoT and QSPR modeling, the reliability of datasets, the significance of molecular descriptor families and the diversity of chemometric tools used are important factors that define model predictability and interpretability. Likewise, for PBPK modeling the integrity of the pharmacokinetic data, the number of input parameters, the complexity of statistical analysis and the software packages used are relevant factors in bioavailability prediction. Although these approaches have been utilized independently, the tendency to use hybrid QSPR-PBPK approaches together with the exploration of ensemble and deep-learning systems for QSPR modeling of oral bioavailability has opened new avenues for development promising tools for oral bioavailability prediction.

  8. A Framework for Understanding Physics Students' Computational Modeling Practices

    Science.gov (United States)

    Lunk, Brandon Robert

    their existing physics content knowledge, particularly their knowledge of analytic procedures. While this existing knowledge was often applied in inappropriate circumstances, the students were still able to display a considerable amount of understanding of the physics content and of analytic solution procedures. These observations could not be adequately accommodated by the existing literature of programming comprehension. In extending the resource framework to the task of computational modeling, I model students' practices in terms of three important elements. First, a knowledge base includes re- sources for understanding physics, math, and programming structures. Second, a mechanism for monitoring and control describes students' expectations as being directed towards numerical, analytic, qualitative or rote solution approaches and which can be influenced by the problem representation. Third, a set of solution approaches---many of which were identified in this study---describe what aspects of the knowledge base students use and how they use that knowledge to enact their expectations. This framework allows us as researchers to track student discussions and pinpoint the source of difficulties. This work opens up many avenues of potential research. First, this framework gives researchers a vocabulary for extending Resource Theory to other domains of instruction, such as modeling how physics students use graphs. Second, this framework can be used as the basis for modeling expert physicists' programming practices. Important instructional implications also follow from this research. Namely, as we broaden the use of computational modeling in the physics classroom, our instructional practices should focus on helping students understand the step-by-step nature of programming in contrast to the already salient analytic procedures.

  9. Computational simulation of acoustic fatigue for hot composite structures

    Science.gov (United States)

    Singhal, S. N.; Nagpal, V. K.; Murthy, P. L. N.; Chamis, C. C.

    1991-01-01

    This paper presents predictive methods/codes for computational simulation of acoustic fatigue resistance of hot composite structures subjected to acoustic excitation emanating from an adjacent vibrating component. Select codes developed over the past two decades at the NASA Lewis Research Center are used. The codes include computation of (1) acoustic noise generated from a vibrating component, (2) degradation in material properties of the composite laminate at use temperature, (3) dynamic response of acoustically excited hot multilayered composite structure, (4) degradation in the first-ply strength of the excited structure due to acoustic loading, and (5) acoustic fatigue resistance of the excited structure, including propulsion environment. Effects of the laminate lay-up and environment on the acoustic fatigue life are evaluated. The results show that, by keeping the angled plies on the outer surface of the laminate, a substantial increase in the acoustic fatigue life is obtained. The effect of environment (temperature and moisure) is to relieve the residual stresses leading to an increase in the acoustic fatigue life of the excited panel.

  10. A Parallel and Distributed Surrogate Model Implementation for Computational Steering

    KAUST Repository

    Butnaru, Daniel; Buse, Gerrit; Pfluger, Dirk

    2012-01-01

    of the input parameters. Such an exploration process is however not possible if the simulation is computationally too expensive. For these cases we present in this paper a scalable computational steering approach utilizing a fast surrogate model as substitute

  11. Computer models for kinetic equations of magnetically confined plasmas

    International Nuclear Information System (INIS)

    Killeen, J.; Kerbel, G.D.; McCoy, M.G.; Mirin, A.A.; Horowitz, E.J.; Shumaker, D.E.

    1987-01-01

    This paper presents four working computer models developed by the computational physics group of the National Magnetic Fusion Energy Computer Center. All of the models employ a kinetic description of plasma species. Three of the models are collisional, i.e., they include the solution of the Fokker-Planck equation in velocity space. The fourth model is collisionless and treats the plasma ions by a fully three-dimensional particle-in-cell method

  12. Computational RNA secondary structure design: empirical complexity and improved methods

    Directory of Open Access Journals (Sweden)

    Condon Anne

    2007-01-01

    Full Text Available Abstract Background We investigate the empirical complexity of the RNA secondary structure design problem, that is, the scaling of the typical difficulty of the design task for various classes of RNA structures as the size of the target structure is increased. The purpose of this work is to understand better the factors that make RNA structures hard to design for existing, high-performance algorithms. Such understanding provides the basis for improving the performance of one of the best algorithms for this problem, RNA-SSD, and for characterising its limitations. Results To gain insights into the practical complexity of the problem, we present a scaling analysis on random and biologically motivated structures using an improved version of the RNA-SSD algorithm, and also the RNAinverse algorithm from the Vienna package. Since primary structure constraints are relevant for designing RNA structures, we also investigate the correlation between the number and the location of the primary structure constraints when designing structures and the performance of the RNA-SSD algorithm. The scaling analysis on random and biologically motivated structures supports the hypothesis that the running time of both algorithms scales polynomially with the size of the structure. We also found that the algorithms are in general faster when constraints are placed only on paired bases in the structure. Furthermore, we prove that, according to the standard thermodynamic model, for some structures that the RNA-SSD algorithm was unable to design, there exists no sequence whose minimum free energy structure is the target structure. Conclusion Our analysis helps to better understand the strengths and limitations of both the RNA-SSD and RNAinverse algorithms, and suggests ways in which the performance of these algorithms can be further improved.

  13. Defining the computational structure of the motion detector in Drosophila.

    Science.gov (United States)

    Clark, Damon A; Bursztyn, Limor; Horowitz, Mark A; Schnitzer, Mark J; Clandinin, Thomas R

    2011-06-23

    Many animals rely on visual motion detection for survival. Motion information is extracted from spatiotemporal intensity patterns on the retina, a paradigmatic neural computation. A phenomenological model, the Hassenstein-Reichardt correlator (HRC), relates visual inputs to neural activity and behavioral responses to motion, but the circuits that implement this computation remain unknown. By using cell-type specific genetic silencing, minimal motion stimuli, and in vivo calcium imaging, we examine two critical HRC inputs. These two pathways respond preferentially to light and dark moving edges. We demonstrate that these pathways perform overlapping but complementary subsets of the computations underlying the HRC. A numerical model implementing differential weighting of these operations displays the observed edge preferences. Intriguingly, these pathways are distinguished by their sensitivities to a stimulus correlation that corresponds to an illusory percept, "reverse phi," that affects many species. Thus, this computational architecture may be widely used to achieve edge selectivity in motion detection. Copyright © 2011 Elsevier Inc. All rights reserved.

  14. Editorial: Modelling and computational challenges in granular materials

    OpenAIRE

    Weinhart, Thomas; Thornton, Anthony Richard; Einav, Itai

    2015-01-01

    This is the editorial for the special issue on “Modelling and computational challenges in granular materials” in the journal on Computational Particle Mechanics (CPM). The issue aims to provide an opportunity for physicists, engineers, applied mathematicians and computational scientists to discuss the current progress and latest advancements in the field of advanced numerical methods and modelling of granular materials. The focus will be on computational methods, improved algorithms and the m...

  15. Global tree network for computing structures enabling global processing operations

    Science.gov (United States)

    Blumrich; Matthias A.; Chen, Dong; Coteus, Paul W.; Gara, Alan G.; Giampapa, Mark E.; Heidelberger, Philip; Hoenicke, Dirk; Steinmacher-Burow, Burkhard D.; Takken, Todd E.; Vranas, Pavlos M.

    2010-01-19

    A system and method for enabling high-speed, low-latency global tree network communications among processing nodes interconnected according to a tree network structure. The global tree network enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices are included that interconnect the nodes of the tree via links to facilitate performance of low-latency global processing operations at nodes of the virtual tree and sub-tree structures. The global operations performed include one or more of: broadcast operations downstream from a root node to leaf nodes of a virtual tree, reduction operations upstream from leaf nodes to the root node in the virtual tree, and point-to-point message passing from any node to the root node. The global tree network is configurable to provide global barrier and interrupt functionality in asynchronous or synchronized manner, and, is physically and logically partitionable.

  16. Biocellion: accelerating computer simulation of multicellular biological system models.

    Science.gov (United States)

    Kang, Seunghwa; Kahan, Simon; McDermott, Jason; Flann, Nicholas; Shmulevich, Ilya

    2014-11-01

    Biological system behaviors are often the outcome of complex interactions among a large number of cells and their biotic and abiotic environment. Computational biologists attempt to understand, predict and manipulate biological system behavior through mathematical modeling and computer simulation. Discrete agent-based modeling (in combination with high-resolution grids to model the extracellular environment) is a popular approach for building biological system models. However, the computational complexity of this approach forces computational biologists to resort to coarser resolution approaches to simulate large biological systems. High-performance parallel computers have the potential to address the computing challenge, but writing efficient software for parallel computers is difficult and time-consuming. We have developed Biocellion, a high-performance software framework, to solve this computing challenge using parallel computers. To support a wide range of multicellular biological system models, Biocellion asks users to provide their model specifics by filling the function body of pre-defined model routines. Using Biocellion, modelers without parallel computing expertise can efficiently exploit parallel computers with less effort than writing sequential programs from scratch. We simulate cell sorting, microbial patterning and a bacterial system in soil aggregate as case studies. Biocellion runs on x86 compatible systems with the 64 bit Linux operating system and is freely available for academic use. Visit http://biocellion.com for additional information. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  17. Exploratory Topology Modelling of Form-Active Hybrid Structures

    DEFF Research Database (Denmark)

    Holden Deleuran, Anders; Pauly, Mark; Tamke, Martin

    2016-01-01

    The development of novel form-active hybrid structures (FAHS) is impeded by a lack of modelling tools that allow for exploratory topology modelling of shaped assemblies. We present a flexible and real-time computational design modelling pipeline developed for the exploratory modelling of FAHS...... that enables designers and engineers to iteratively construct and manipulate form-active hybrid assembly topology on the fly. The pipeline implements Kangaroo2's projection-based methods for modelling hybrid structures consisting of slender beams and cable networks. A selection of design modelling sketches...

  18. A computational model predicting disruption of blood vessel development.

    Directory of Open Access Journals (Sweden)

    Nicole Kleinstreuer

    2013-04-01

    Full Text Available Vascular development is a complex process regulated by dynamic biological networks that vary in topology and state across different tissues and developmental stages. Signals regulating de novo blood vessel formation (vasculogenesis and remodeling (angiogenesis come from a variety of biological pathways linked to endothelial cell (EC behavior, extracellular matrix (ECM remodeling and the local generation of chemokines and growth factors. Simulating these interactions at a systems level requires sufficient biological detail about the relevant molecular pathways and associated cellular behaviors, and tractable computational models that offset mathematical and biological complexity. Here, we describe a novel multicellular agent-based model of vasculogenesis using the CompuCell3D (http://www.compucell3d.org/ modeling environment supplemented with semi-automatic knowledgebase creation. The model incorporates vascular endothelial growth factor signals, pro- and anti-angiogenic inflammatory chemokine signals, and the plasminogen activating system of enzymes and proteases linked to ECM interactions, to simulate nascent EC organization, growth and remodeling. The model was shown to recapitulate stereotypical capillary plexus formation and structural emergence of non-coded cellular behaviors, such as a heterologous bridging phenomenon linking endothelial tip cells together during formation of polygonal endothelial cords. Molecular targets in the computational model were mapped to signatures of vascular disruption derived from in vitro chemical profiling using the EPA's ToxCast high-throughput screening (HTS dataset. Simulating the HTS data with the cell-agent based model of vascular development predicted adverse effects of a reference anti-angiogenic thalidomide analog, 5HPP-33, on in vitro angiogenesis with respect to both concentration-response and morphological consequences. These findings support the utility of cell agent-based models for simulating a

  19. Models of protein-ligand crystal structures: trust, but verify.

    Science.gov (United States)

    Deller, Marc C; Rupp, Bernhard

    2015-09-01

    X-ray crystallography provides the most accurate models of protein-ligand structures. These models serve as the foundation of many computational methods including structure prediction, molecular modelling, and structure-based drug design. The success of these computational methods ultimately depends on the quality of the underlying protein-ligand models. X-ray crystallography offers the unparalleled advantage of a clear mathematical formalism relating the experimental data to the protein-ligand model. In the case of X-ray crystallography, the primary experimental evidence is the electron density of the molecules forming the crystal. The first step in the generation of an accurate and precise crystallographic model is the interpretation of the electron density of the crystal, typically carried out by construction of an atomic model. The atomic model must then be validated for fit to the experimental electron density and also for agreement with prior expectations of stereochemistry. Stringent validation of protein-ligand models has become possible as a result of the mandatory deposition of primary diffraction data, and many computational tools are now available to aid in the validation process. Validation of protein-ligand complexes has revealed some instances of overenthusiastic interpretation of ligand density. Fundamental concepts and metrics of protein-ligand quality validation are discussed and we highlight software tools to assist in this process. It is essential that end users select high quality protein-ligand models for their computational and biological studies, and we provide an overview of how this can be achieved.

  20. Carbody structural lightweighting based on implicit parameterized model

    Science.gov (United States)

    Chen, Xin; Ma, Fangwu; Wang, Dengfeng; Xie, Chen

    2014-05-01

    Most of recent research on carbody lightweighting has focused on substitute material and new processing technologies rather than structures. However, new materials and processing techniques inevitably lead to higher costs. Also, material substitution and processing lightweighting have to be realized through body structural profiles and locations. In the huge conventional workload of lightweight optimization, model modifications involve heavy manual work, and it always leads to a large number of iteration calculations. As a new technique in carbody lightweighting, the implicit parameterization is used to optimize the carbody structure to improve the materials utilization rate in this paper. The implicit parameterized structural modeling enables the use of automatic modification and rapid multidisciplinary design optimization (MDO) in carbody structure, which is impossible in the traditional structure finite element method (FEM) without parameterization. The structural SFE parameterized model is built in accordance with the car structural FE model in concept development stage, and it is validated by some structural performance data. The validated SFE structural parameterized model can be used to generate rapidly and automatically FE model and evaluate different design variables group in the integrated MDO loop. The lightweighting result of body-in-white (BIW) after the optimization rounds reveals that the implicit parameterized model makes automatic MDO feasible and can significantly improve the computational efficiency of carbody structural lightweighting. This paper proposes the integrated method of implicit parameterized model and MDO, which has the obvious practical advantage and industrial significance in the carbody structural lightweighting design.

  1. Modeling repetitive motions using structured light.

    Science.gov (United States)

    Xu, Yi; Aliaga, Daniel G

    2010-01-01

    Obtaining models of dynamic 3D objects is an important part of content generation for computer graphics. Numerous methods have been extended from static scenarios to model dynamic scenes. If the states or poses of the dynamic object repeat often during a sequence (but not necessarily periodically), we call such a repetitive motion. There are many objects, such as toys, machines, and humans, undergoing repetitive motions. Our key observation is that when a motion-state repeats, we can sample the scene under the same motion state again but using a different set of parameters; thus, providing more information of each motion state. This enables robustly acquiring dense 3D information difficult for objects with repetitive motions using only simple hardware. After the motion sequence, we group temporally disjoint observations of the same motion state together and produce a smooth space-time reconstruction of the scene. Effectively, the dynamic scene modeling problem is converted to a series of static scene reconstructions, which are easier to tackle. The varying sampling parameters can be, for example, structured-light patterns, illumination directions, and viewpoints resulting in different modeling techniques. Based on this observation, we present an image-based motion-state framework and demonstrate our paradigm using either a synchronized or an unsynchronized structured-light acquisition method.

  2. Optimization of mathematical models for soil structure interaction

    International Nuclear Information System (INIS)

    Vallenas, J.M.; Wong, C.K.; Wong, D.L.

    1993-01-01

    Accounting for soil-structure interaction in the design and analysis of major structures for DOE facilities can involve significant costs in terms of modeling and computer time. Using computer programs like SASSI for modeling major structures, especially buried structures, requires the use of models with a large number of soil-structure interaction nodes. The computer time requirements (and costs) increase as a function of the number of interaction nodes to the third power. The added computer and labor cost for data manipulation and post-processing can further increase the total cost. This paper provides a methodology to significantly reduce the number of interaction nodes. This is achieved by selectively increasing the thickness of soil layers modeled based on the need for the mathematical model to capture as input only those frequencies that can actually be transmitted by the soil media. The authors have rarely found that a model needs to capture frequencies as high as 33 Hz. Typically coarser meshes (and a lesser number of interaction nodes) are adequate

  3. Elements of matrix modeling and computing with Matlab

    CERN Document Server

    White, Robert E

    2006-01-01

    As discrete models and computing have become more common, there is a need to study matrix computation and numerical linear algebra. Encompassing a diverse mathematical core, Elements of Matrix Modeling and Computing with MATLAB examines a variety of applications and their modeling processes, showing you how to develop matrix models and solve algebraic systems. Emphasizing practical skills, it creates a bridge from problems with two and three variables to more realistic problems that have additional variables. Elements of Matrix Modeling and Computing with MATLAB focuses on seven basic applicat

  4. Vehicle - Bridge interaction, comparison of two computing models

    Science.gov (United States)

    Melcer, Jozef; Kuchárová, Daniela

    2017-07-01

    The paper presents the calculation of the bridge response on the effect of moving vehicle moves along the bridge with various velocities. The multi-body plane computing model of vehicle is adopted. The bridge computing models are created in two variants. One computing model represents the bridge as the Bernoulli-Euler beam with continuously distributed mass and the second one represents the bridge as the lumped mass model with 1 degrees of freedom. The mid-span bridge dynamic deflections are calculated for both computing models. The results are mutually compared and quantitative evaluated.

  5. Generalized latent variable modeling multilevel, longitudinal, and structural equation models

    CERN Document Server

    Skrondal, Anders; Rabe-Hesketh, Sophia

    2004-01-01

    This book unifies and extends latent variable models, including multilevel or generalized linear mixed models, longitudinal or panel models, item response or factor models, latent class or finite mixture models, and structural equation models.

  6. Computational Approaches for Revealing the Structure of Membrane Transporters: Case Study on Bilitranslocase

    Directory of Open Access Journals (Sweden)

    Katja Venko

    Full Text Available The structural and functional details of transmembrane proteins are vastly underexplored, mostly due to experimental difficulties regarding their solubility and stability. Currently, the majority of transmembrane protein structures are still unknown and this present a huge experimental and computational challenge. Nowadays, thanks to X-ray crystallography or NMR spectroscopy over 3000 structures of membrane proteins have been solved, among them only a few hundred unique ones. Due to the vast biological and pharmaceutical interest in the elucidation of the structure and the functional mechanisms of transmembrane proteins, several computational methods have been developed to overcome the experimental gap. If combined with experimental data the computational information enables rapid, low cost and successful predictions of the molecular structure of unsolved proteins. The reliability of the predictions depends on the availability and accuracy of experimental data associated with structural information. In this review, the following methods are proposed for in silico structure elucidation: sequence-dependent predictions of transmembrane regions, predictions of transmembrane helix–helix interactions, helix arrangements in membrane models, and testing their stability with molecular dynamics simulations. We also demonstrate the usage of the computational methods listed above by proposing a model for the molecular structure of the transmembrane protein bilitranslocase. Bilitranslocase is bilirubin membrane transporter, which shares similar tissue distribution and functional properties with some of the members of the Organic Anion Transporter family and is the only member classified in the Bilirubin Transporter Family. Regarding its unique properties, bilitranslocase is a potentially interesting drug target. Keywords: Membrane proteins, Bilitranslocase, 3D protein structure, Transmembrane region predictors, Helix–helix interactions

  7. A cost modelling system for cloud computing

    OpenAIRE

    Ajeh, Daniel; Ellman, Jeremy; Keogh, Shelagh

    2014-01-01

    An advance in technology unlocks new opportunities for organizations to increase their productivity, efficiency and process automation while reducing the cost of doing business as well. The emergence of cloud computing addresses these prospects through the provision of agile systems that are scalable, flexible and reliable as well as cost effective. Cloud computing has made hosting and deployment of computing resources cheaper and easier with no up-front charges but pay per-use flexible payme...

  8. PETRI NET MODELING OF COMPUTER VIRUS LIFE CYCLE

    African Journals Online (AJOL)

    Dr Obe

    dynamic system analysis is applied to model the virus life cycle. Simulation of the derived model ... Keywords: Virus lifecycle, Petri nets, modeling. simulation. .... complex process. Figure 2 .... by creating Matlab files for five different computer ...

  9. Regenerating computer model of the thymus

    International Nuclear Information System (INIS)

    Lumb, J.R.

    1975-01-01

    This computer model simulates the cell population kinetics of the development and later degeneration of the thymus. Nutritional factors are taken into account by the growth of blood vessels in the simulated thymus. The stem cell population is kept at its maximum by allowing some stem cells to divide into two stem cells until the population reaches its maximum, thus regenerating the thymus after an insult such as irradiation. After a given number of population doublings the maximum allowed stem cell population is gradually decreased in order to simulate the degeneration of the thymus. Results show that the simulated thymus develops and degenerates in a pattern similar to that of the natural thymus. This simulation is used to evaluate cellular kinetic data for the the thymus. The results from testing the internal consistency of available data are reported. The number of generations which most represents the natural thymus includes seven dividing generations of lymphocytes and one mature, nondividing generation of small lymphocytes. The size of the resulting developed thymus can be controlled without affecting other variables by changing the maximum stem cell population allowed. In addition, recovery from irradiation is simulated

  10. Computational modeling of epidural cortical stimulation

    Science.gov (United States)

    Wongsarnpigoon, Amorn; Grill, Warren M.

    2008-12-01

    Epidural cortical stimulation (ECS) is a developing therapy to treat neurological disorders. However, it is not clear how the cortical anatomy or the polarity and position of the electrode affects current flow and neural activation in the cortex. We developed a 3D computational model simulating ECS over the precentral gyrus. With the electrode placed directly above the gyrus, about half of the stimulus current flowed through the crown of the gyrus while current density was low along the banks deep in the sulci. Beneath the electrode, neurons oriented perpendicular to the cortical surface were depolarized by anodic stimulation, and neurons oriented parallel to the boundary were depolarized by cathodic stimulation. Activation was localized to the crown of the gyrus, and neurons on the banks deep in the sulci were not polarized. During regulated voltage stimulation, the magnitude of the activating function was inversely proportional to the thickness of the CSF and dura. During regulated current stimulation, the activating function was not sensitive to the thickness of the dura but was slightly more sensitive than during regulated voltage stimulation to the thickness of the CSF. Varying the width of the gyrus and the position of the electrode altered the distribution of the activating function due to changes in the orientation of the neurons beneath the electrode. Bipolar stimulation, although often used in clinical practice, reduced spatial selectivity as well as selectivity for neuron orientation.

  11. Geometric modeling for computer aided design

    Science.gov (United States)

    Schwing, James L.; Olariu, Stephen

    1995-01-01

    The primary goal of this grant has been the design and implementation of software to be used in the conceptual design of aerospace vehicles particularly focused on the elements of geometric design, graphical user interfaces, and the interaction of the multitude of software typically used in this engineering environment. This has resulted in the development of several analysis packages and design studies. These include two major software systems currently used in the conceptual level design of aerospace vehicles. These tools are SMART, the Solid Modeling Aerospace Research Tool, and EASIE, the Environment for Software Integration and Execution. Additional software tools were designed and implemented to address the needs of the engineer working in the conceptual design environment. SMART provides conceptual designers with a rapid prototyping capability and several engineering analysis capabilities. In addition, SMART has a carefully engineered user interface that makes it easy to learn and use. Finally, a number of specialty characteristics have been built into SMART which allow it to be used efficiently as a front end geometry processor for other analysis packages. EASIE provides a set of interactive utilities that simplify the task of building and executing computer aided design systems consisting of diverse, stand-alone, analysis codes. Resulting in a streamlining of the exchange of data between programs reducing errors and improving the efficiency. EASIE provides both a methodology and a collection of software tools to ease the task of coordinating engineering design and analysis codes.

  12. Kinematic models of extensional structures

    International Nuclear Information System (INIS)

    Groshong, R.H. Jr.

    1990-01-01

    This paper discusses kinematic models that can relate faults of different types and different positions within a single dynamic system and thereby offer the potential to explain the disparate seismic activity characteristic of extensional terrains. The major styles are full grabens, half grabens, domino blocks, and glide-block systems. Half grabens, the most likely models for Basin and Range structure, are formed above a master fault of decreasing dip with depth and a hangingwall that deforms as it passes over the curved fault. Second-order normal faults, typically domino style, accommodate the required hangingwall deformation. According to the author low-angle detachment faults are consistent with the evidence of seismicity only on high-angle faults if the hangingwall of the detachment is broken by multiple half-graben systems

  13. Review of computational thermal-hydraulic modeling

    International Nuclear Information System (INIS)

    Keefer, R.H.; Keeton, L.W.

    1995-01-01

    Corrosion of heat transfer tubing in nuclear steam generators has been a persistent problem in the power generation industry, assuming many different forms over the years depending on chemistry and operating conditions. Whatever the corrosion mechanism, a fundamental understanding of the process is essential to establish effective management strategies. To gain this fundamental understanding requires an integrated investigative approach that merges technology from many diverse scientific disciplines. An important aspect of an integrated approach is characterization of the corrosive environment at high temperature. This begins with a thorough understanding of local thermal-hydraulic conditions, since they affect deposit formation, chemical concentration, and ultimately corrosion. Computational Fluid Dynamics (CFD) can and should play an important role in characterizing the thermal-hydraulic environment and in predicting the consequences of that environment,. The evolution of CFD technology now allows accurate calculation of steam generator thermal-hydraulic conditions and the resulting sludge deposit profiles. Similar calculations are also possible for model boilers, so that tests can be designed to be prototypic of the heat exchanger environment they are supposed to simulate. This paper illustrates the utility of CFD technology by way of examples in each of these two areas. This technology can be further extended to produce more detailed local calculations of the chemical environment in support plate crevices, beneath thick deposits on tubes, and deep in tubesheet sludge piles. Knowledge of this local chemical environment will provide the foundation for development of mechanistic corrosion models, which can be used to optimize inspection and cleaning schedules and focus the search for a viable fix

  14. Unravelling the structure of matter on high-performance computers

    International Nuclear Information System (INIS)

    Kieu, T.D.; McKellar, B.H.J.

    1992-11-01

    The various phenomena and the different forms of matter in nature are believed to be the manifestation of only a handful set of fundamental building blocks-the elementary particles-which interact through the four fundamental forces. In the study of the structure of matter at this level one has to consider forces which are not sufficiently weak to be treated as small perturbations to the system, an example of which is the strong force that binds the nucleons together. High-performance computers, both vector and parallel machines, have facilitated the necessary non-perturbative treatments. The principles and the techniques of computer simulations applied to Quantum Chromodynamics are explained examples include the strong interactions, the calculation of the mass of nucleons and their decay rates. Some commercial and special-purpose high-performance machines for such calculations are also mentioned. 3 refs., 2 tabs

  15. Crowdsourcing RNA structural alignments with an online computer game.

    Science.gov (United States)

    Waldispühl, Jérôme; Kam, Arthur; Gardner, Paul P

    2015-01-01

    The annotation and classification of ncRNAs is essential to decipher molecular mechanisms of gene regulation in normal and disease states. A database such as Rfam maintains alignments, consensus secondary structures, and corresponding annotations for RNA families. Its primary purpose is the automated, accurate annotation of non-coding RNAs in genomic sequences. However, the alignment of RNAs is computationally challenging, and the data stored in this database are often subject to improvements. Here, we design and evaluate Ribo, a human-computing game that aims to improve the accuracy of RNA alignments already stored in Rfam. We demonstrate the potential of our techniques and discuss the feasibility of large scale collaborative annotation and classification of RNA families.

  16. COMPUTER MODELLING OF ENERGY SAVING EFFECTS

    Directory of Open Access Journals (Sweden)

    Marian JANCZAREK

    2016-09-01

    Full Text Available The paper presents the analysis of the dynamics of the heat transfer through the outer wall of the thermal technical spaces, taking into account the impact of the sinusoidal nature of the changes in atmospheric temperature. These temporal variations of the input on the outer surface of the chamber divider result at the output of the sinusoidal change on the inner wall of the room, but suitably suppressed and shifted in phase. Properly selected phase shift is clearly important for saving energy used for the operation associated with the maintenance of a specific regime of heat inside the thermal technical chamber support. Laboratory tests of the model and the actual object allowed for optimal design of the chamber due to the structure of the partition as well as due to the orientation of the geographical location of the chamber.

  17. Computational modeling of Metal-Organic Frameworks

    Science.gov (United States)

    Sung, Jeffrey Chuen-Fai

    In this work, the metal-organic frameworks MIL-53(Cr), DMOF-2,3-NH 2Cl, DMOF-2,5-NH2Cl, and HKUST-1 were modeled using molecular mechanics and electronic structure. The effect of electronic polarization on the adsorption of water in MIL-53(Cr) was studied using molecular dynamics simulations of water-loaded MIL-53 systems with both polarizable and non-polarizable force fields. Molecular dynamics simulations of the full systems and DFT calculations on representative framework clusters were utilized to study the difference in nitrogen adsorption between DMOF-2,3-NH2Cl and DMOF-2,5-NH 2Cl. Finally, the control of proton conduction in HKUST-1 by complexation of molecules to the Cu open metal site was investigated using the MS-EVB methodology.

  18. Modelling, abstraction, and computation in systems biology: A view from computer science.

    Science.gov (United States)

    Melham, Tom

    2013-04-01

    Systems biology is centrally engaged with computational modelling across multiple scales and at many levels of abstraction. Formal modelling, precise and formalised abstraction relationships, and computation also lie at the heart of computer science--and over the past decade a growing number of computer scientists have been bringing their discipline's core intellectual and computational tools to bear on biology in fascinating new ways. This paper explores some of the apparent points of contact between the two fields, in the context of a multi-disciplinary discussion on conceptual foundations of systems biology. Copyright © 2012 Elsevier Ltd. All rights reserved.

  19. A three-dimensional computational model of collagen network mechanics.

    Directory of Open Access Journals (Sweden)

    Byoungkoo Lee

    Full Text Available Extracellular matrix (ECM strongly influences cellular behaviors, including cell proliferation, adhesion, and particularly migration. In cancer, the rigidity of the stromal collagen environment is thought to control tumor aggressiveness, and collagen alignment has been linked to tumor cell invasion. While the mechanical properties of collagen at both the single fiber scale and the bulk gel scale are quite well studied, how the fiber network responds to local stress or deformation, both structurally and mechanically, is poorly understood. This intermediate scale knowledge is important to understanding cell-ECM interactions and is the focus of this study. We have developed a three-dimensional elastic collagen fiber network model (bead-and-spring model and studied fiber network behaviors for various biophysical conditions: collagen density, crosslinker strength, crosslinker density, and fiber orientation (random vs. prealigned. We found the best-fit crosslinker parameter values using shear simulation tests in a small strain region. Using this calibrated collagen model, we simulated both shear and tensile tests in a large linear strain region for different network geometry conditions. The results suggest that network geometry is a key determinant of the mechanical properties of the fiber network. We further demonstrated how the fiber network structure and mechanics evolves with a local formation, mimicking the effect of pulling by a pseudopod during cell migration. Our computational fiber network model is a step toward a full biomechanical model of cellular behaviors in various ECM conditions.

  20. Computational Intelligence Agent-Oriented Modelling

    Czech Academy of Sciences Publication Activity Database

    Neruda, Roman

    2006-01-01

    Roč. 5, č. 2 (2006), s. 430-433 ISSN 1109-2777 R&D Projects: GA MŠk 1M0567 Institutional research plan: CEZ:AV0Z10300504 Keywords : multi-agent systems * adaptive agents * computational intelligence Subject RIV: IN - Informatics, Computer Science