WorldWideScience

Sample records for continuum mechanics simulations

  1. Continuum Mechanics

    CERN Document Server

    Romano, Antonio

    2010-01-01

    This book offers a broad overview of the potential of continuum mechanics to describe a wide range of macroscopic phenomena in real-world problems. Building on the fundamentals presented in the authors' previous book, Continuum Mechanics using Mathematica(R), this new work explores interesting models of continuum mechanics, with an emphasis on exploring the flexibility of their applications in a wide variety of fields.Specific topics, which have been chosen to show the power of continuum mechanics to characterize the experimental behavior of real phenomena, include: * various aspects of nonlin

  2. Continuum mechanics

    CERN Document Server

    Spencer, A J M

    2004-01-01

    The mechanics of fluids and the mechanics of solids represent the two major areas of physics and applied mathematics that meet in continuum mechanics, a field that forms the foundation of civil and mechanical engineering. This unified approach to the teaching of fluid and solid mechanics focuses on the general mechanical principles that apply to all materials. Students who have familiarized themselves with the basic principles can go on to specialize in any of the different branches of continuum mechanics. This text opens with introductory chapters on matrix algebra, vectors and Cartesian ten

  3. Continuum mechanics of anisotropic materials

    CERN Document Server

    Cowin, Stephen C

    2013-01-01

    Continuum Mechanics of Anisotropic Materials(CMAM) presents an entirely new and unique development of material anisotropy in the context of an appropriate selection and organization of continuum mechanics topics. These features will distinguish this continuum mechanics book from other books on this subject. Textbooks on continuum mechanics are widely employed in engineering education, however, none of them deal specifically with anisotropy in materials. For the audience of Biomedical, Chemical and Civil Engineering students, these materials will be dealt with more frequently and greater accuracy in their analysis will be desired. Continuum Mechanics of Anisotropic Materials' author has been a leader in the field of developing new approaches for the understanding of anisotropic materials.

  4. Gating mechanisms of mechanosensitive channels of large conductance, I: a continuum mechanics-based hierarchical framework.

    Science.gov (United States)

    Chen, Xi; Cui, Qiang; Tang, Yuye; Yoo, Jejoong; Yethiraj, Arun

    2008-07-01

    A hierarchical simulation framework that integrates information from molecular dynamics (MD) simulations into a continuum model is established to study the mechanical response of mechanosensitive channel of large-conductance (MscL) using the finite element method (FEM). The proposed MD-decorated FEM (MDeFEM) approach is used to explore the detailed gating mechanisms of the MscL in Escherichia coli embedded in a palmitoyloleoylphosphatidylethanolamine lipid bilayer. In Part I of this study, the framework of MDeFEM is established. The transmembrane and cytoplasmic helices are taken to be elastic rods, the loops are modeled as springs, and the lipid bilayer is approximated by a three-layer sheet. The mechanical properties of the continuum components, as well as their interactions, are derived from molecular simulations based on atomic force fields. In addition, analytical closed-form continuum model and elastic network model are established to complement the MDeFEM approach and to capture the most essential features of gating. In Part II of this study, the detailed gating mechanisms of E. coli-MscL under various types of loading are presented and compared with experiments, structural model, and all-atom simulations, as well as the analytical models established in Part I. It is envisioned that such a hierarchical multiscale framework will find great value in the study of a variety of biological processes involving complex mechanical deformations such as muscle contraction and mechanotransduction.

  5. Assessing continuum postulates in simulations of granular flow

    Energy Technology Data Exchange (ETDEWEB)

    Rycroft, Chris; Kamrin, Ken; Bazant, Martin

    2008-08-26

    Continuum mechanics relies on the fundamental notion of a mesoscopic volume"element" in which properties averaged over discrete particles obey deterministic relationships. Recent work on granular materials suggests a continuum law may be inapplicable, revealing inhomogeneities at the particle level, such as force chains and slow cage breaking. Here, we analyze large-scale three-dimensional Discrete-Element Method (DEM) simulations of different granular flows and show that an approximate"granular element" defined at the scale of observed dynamical correlations (roughly three to five particle diameters) has a reasonable continuum interpretation. By viewing all the simulations as an ensemble of granular elements which deform and move with the flow, we can track material evolution at a local level. Our results confirm some of the hypotheses of classical plasticity theory while contradicting others and suggest a subtle physical picture of granular failure, combining liquid-like dependence on deformation rate and solid-like dependence on strain. Our computational methods and results can be used to guide the development of more realistic continuum models, based on observed local relationships betweenaverage variables.

  6. Notes on continuum mechanics

    CERN Document Server

    Chaves, Eduardo W V

    2013-01-01

    This publication is aimed at students, teachers, and researchers of Continuum Mechanics and focused extensively on stating and developing Initial Boundary Value equations used to solve physical problems. With respect to notation, the tensorial, indicial and Voigt notations have been used indiscriminately.   The book is divided into twelve chapters with the following topics: Tensors, Continuum Kinematics, Stress, The Objectivity of Tensors, The Fundamental Equations of Continuum Mechanics, An Introduction to Constitutive Equations, Linear Elasticity, Hyperelasticity, Plasticity (small and large deformations), Thermoelasticity (small and large deformations), Damage Mechanics (small and large deformations), and An Introduction to Fluids. Moreover, the text is supplemented with over 280 figures, over 100 solved problems, and 130 references.

  7. A method of integration of atomistic simulations and continuum mechanics by collecting of dynamical systems with dimensional reduction

    International Nuclear Information System (INIS)

    Kaczmarek, J.

    2002-01-01

    Elementary processes responsible for phenomena in material are frequently related to scale close to atomic one. Therefore atomistic simulations are important for material sciences. On the other hand continuum mechanics is widely applied in mechanics of materials. It seems inevitable that both methods will gradually integrate. A multiscale method of integration of these approaches called collection of dynamical systems with dimensional reduction is introduced in this work. The dimensional reduction procedure realizes transition between various scale models from an elementary dynamical system (EDS) to a reduced dynamical system (RDS). Mappings which transform variables and forces, skeletal dynamical system (SDS) and a set of approximation and identification methods are main components of this procedure. The skeletal dynamical system is a set of dynamical systems parameterized by some constants and has variables related to the dimensionally reduced model. These constants are identified with the aid of solutions of the elementary dynamical system. As a result we obtain a dimensionally reduced dynamical system which describes phenomena in an averaged way in comparison with the EDS. Concept of integration of atomistic simulations with continuum mechanics consists in using a dynamical system describing evolution of atoms as an elementary dynamical system. Then, we introduce a continuum skeletal dynamical system within the dimensional reduction procedure. In order to construct such a system we have to modify a continuum mechanics formulation to some degree. Namely, we formalize scale of averaging for continuum theory and as a result we consider continuum with finite-dimensional fields only. Then, realization of dimensional reduction is possible. A numerical example of realization of the dimensional reduction procedure is shown. We consider a one dimensional chain of atoms interacting by Lennard-Jones potential. Evolution of this system is described by an elementary

  8. Teaching Continuum Mechanics in a Mechanical Engineering Program

    Science.gov (United States)

    Liu, Yucheng

    2011-01-01

    This paper introduces a graduate course, continuum mechanics, which is designed for and taught to graduate students in a Mechanical Engineering (ME) program. The significance of continuum mechanics in engineering education is demonstrated and the course structure is described. Methods used in teaching this course such as topics, class…

  9. On nonlocal modeling in continuum mechanics

    Directory of Open Access Journals (Sweden)

    Adam Martowicz

    2018-01-01

    Full Text Available The objective of the paper is to provide an overview of nonlocal formulations for models of elastic solids. The author presents the physical foundations for nonlocal theories of continuum mechanics, followed by various analytical and numerical techniques. The characteristics and range of practical applications for the presented approaches are discussed. The results of numerical simulations for the selected case studies are provided to demonstrate the properties of the described methods. The paper is illustrated with outcomes from peridynamic analyses. Fatigue and axial stretching were simulated to show the capabilities of the developed numerical tools.

  10. Fundamentals of continuum mechanics

    CERN Document Server

    Rudnicki, John W

    2014-01-01

    A concise introductory course text on continuum mechanics Fundamentals of Continuum Mechanics focuses on the fundamentals of the subject and provides the background for formulation of numerical methods for large deformations and a wide range of material behaviours. It aims to provide the foundations for further study, not just of these subjects, but also the formulations for much more complex material behaviour and their implementation computationally.  This book is divided into 5 parts, covering mathematical preliminaries, stress, motion and deformation, balance of mass, momentum and energ

  11. Introduction to continuum mechanics

    CERN Document Server

    Lai, W Michael; Rubin, David

    1996-01-01

    Introduction to Continuum Mechanics is a recently updated and revised text which is perfect for either introductory courses in an undergraduate engineering curriculum or for a beginning graduate course.Continuum Mechanics studies the response of materials to different loading conditions. The concept of tensors is introduced through the idea of linear transformation in a self-contained chapter, and the interrelation of direct notation, indicial notation, and matrix operations is clearly presented. A wide range of idealized materials are considered through simple static and dynamic problems, a

  12. Computational Continuum Mechanics

    CERN Document Server

    Shabana, Ahmed A

    2011-01-01

    This text presents the theory of continuum mechanics using computational methods. Ideal for students and researchers, the second edition features a new chapter on computational geometry and finite element analysis.

  13. Continuum simulations of water flow past fullerene molecules

    DEFF Research Database (Denmark)

    Popadic, A.; Praprotnik, M.; Koumoutsakos, P.

    2015-01-01

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow...

  14. Variational principles of continuum mechanics I fundamentals

    CERN Document Server

    Berdichevskii, V L

    2009-01-01

    This is a concise and understandable book about variational principles of continuum mechanics. The book is accessible to applied mathematicians, physicists and engineers who have an interest in continuum mechanics.

  15. Kinetic Monte Carlo simulations compared with continuum models and experimental properties of pattern formation during ion beam sputtering

    International Nuclear Information System (INIS)

    Chason, E; Chan, W L

    2009-01-01

    Kinetic Monte Carlo simulations model the evolution of surfaces during low energy ion bombardment using atomic level mechanisms of defect formation, recombination and surface diffusion. Because the individual kinetic processes are completely determined, the resulting morphological evolution can be directly compared with continuum models based on the same mechanisms. We present results of simulations based on a curvature-dependent sputtering mechanism and diffusion of mobile surface defects. The results are compared with a continuum linear instability model based on the same physical processes. The model predictions are found to be in good agreement with the simulations for predicting the early-stage morphological evolution and the dependence on processing parameters such as the flux and temperature. This confirms that the continuum model provides a reasonable approximation of the surface evolution from multiple interacting surface defects using this model of sputtering. However, comparison with experiments indicates that there are many features of the surface evolution that do not agree with the continuum model or simulations, suggesting that additional mechanisms are required to explain the observed behavior.

  16. Continuum mechanics of single-substance bodies

    CERN Document Server

    Eringen, A Cemal

    1975-01-01

    Continuum Physics, Volume II: Continuum Mechanics of Single-Substance Bodies discusses the continuum mechanics of bodies constituted by a single substance, providing a thorough and precise presentation of exact theories that have evolved during the past years. This book consists of three parts-basic principles, constitutive equations for simple materials, and methods of solution. Part I of this publication is devoted to a discussion of basic principles irrespective of material geometry and constitution that are valid for all kinds of substances, including composites. The geometrical notions, k

  17. Variational principles of continuum mechanics II applications

    CERN Document Server

    Berdichevsky, Victor L

    2009-01-01

    This concise and understandable book about variational principles of continuum mechanics presents the classical models. The book is accessible to applied mathematicians, physicists and engineers who have an interest in continuum mechanics.

  18. Continuum mechanical and computational aspects of material behavior

    Energy Technology Data Exchange (ETDEWEB)

    Fried, Eliot; Gurtin, Morton E.

    2000-02-10

    The focus of the work is the application of continuum mechanics to materials science, specifically to the macroscopic characterization of material behavior at small length scales. The long-term goals are a continuum-mechanical framework for the study of materials that provides a basis for general theories and leads to boundary-value problems of physical relevance, and computational methods appropriate to these problems supplemented by physically meaningful regularizations to aid in their solution. Specific studies include the following: the development of a theory of polycrystalline plasticity that incorporates free energy associated with lattice mismatch between grains; the development of a theory of geometrically necessary dislocations within the context of finite-strain plasticity; the development of a gradient theory for single-crystal plasticity with geometrically necessary dislocations; simulations of dynamical fracture using a theory that allows for the kinking and branching of cracks; computation of segregation and compaction in flowing granular materials.

  19. Elementary Continuum Mechanics for Everyone - and Some More

    DEFF Research Database (Denmark)

    Byskov, Esben

    Quite trivially, Continuum mechanics per se deals with the description of deformations of three-dimensional continua i.e. models whose properties are independent of scale in that the continuum does not possess a structure. Thus, continuum mechanics does not try to model the atomic structure...

  20. Elementary Continuum Mechanics for Everyone - And Some More

    DEFF Research Database (Denmark)

    Byskov, Esben

    Quite trivially, Continuum mechanics per se deals with the description of deformations of three-dimensional continua i.e. models whose properties are independent of scale in that the continuum does not possess a structure. Thus, continuum mechanics does not try to model the atomic structure...

  1. Effect of continuum damage mechanics on spring back prediction in metal forming processes

    International Nuclear Information System (INIS)

    Nayebi, Ali; Shahabi, Mehdi

    2017-01-01

    The influence of considering the variations in material properties was investigated through continuum damage mechanics according to the Lemaitre isotropic unified damage law to predict the bending force and spring back in V-bending sheet metal forming processes, with emphasis on Finite element (FE) simulation considerations. The material constants of the damage model were calibrated through a uniaxial tensile test with an appropriate and convenient repeating strategy. Holloman’s isotropic and Ziegler’s linear kinematic hardening laws were employed to describe the behavior of a hardening material. To specify the ideal FE conditions for simulating spring back, the effect of the various numerical considerations during FE simulation was investigated and compared with the experimental outcome. Results indicate that considering continuum damage mechanics decreased the predicted bending force and improved the accuracy of spring back prediction.

  2. Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review

    Directory of Open Access Journals (Sweden)

    Zhi Yan

    2017-01-01

    Full Text Available Piezoelectric nanomaterials (PNs are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.

  3. Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review.

    Science.gov (United States)

    Yan, Zhi; Jiang, Liying

    2017-01-26

    Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.

  4. Continuum Damage Mechanics A Continuum Mechanics Approach to the Analysis of Damage and Fracture

    CERN Document Server

    Murakami, Sumio

    2012-01-01

    Recent developments in engineering and technology have brought about serious and enlarged demands for reliability, safety and economy in wide range of fields such as aeronautics, nuclear engineering, civil and structural engineering, automotive and production industry.  This, in turn, has caused more interest in continuum damage mechanics and its engineering applications.   This book aims to give a concise overview of the current state of damage mechanics, and then to show the fascinating possibility of this promising branch of mechanics, and to provide researchers, engineers and graduate students with an intelligible and self-contained textbook.   The book consists of two parts and an appendix.  Part I  is concerned with the foundation of continuum damage mechanics.  Basic concepts of material damage and the mechanical representation of damage state of various kinds are described in Chapters 1 and 2.  In Chapters 3-5, irreversible thermodynamics, thermodynamic constitutive theory and its application ...

  5. SEACAS Theory Manuals: Part II. Nonlinear Continuum Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Attaway, S.W.; Laursen, T.A.; Zadoks, R.I.

    1998-09-01

    This report summarizes the key continuum mechanics concepts required for the systematic prescription and numerical solution of finite deformation solid mechanics problems. Topics surveyed include measures of deformation appropriate for media undergoing large deformations, stress measures appropriate for such problems, balance laws and their role in nonlinear continuum mechanics, the role of frame indifference in description of large deformation response, and the extension of these theories to encompass two dimensional idealizations, structural idealizations, and rigid body behavior. There are three companion reports that describe the problem formulation, constitutive modeling, and finite element technology for nonlinear continuum mechanics systems.

  6. Fluctuating Finite Element Analysis (FFEA: A continuum mechanics software tool for mesoscale simulation of biomolecules.

    Directory of Open Access Journals (Sweden)

    Albert Solernou

    2018-03-01

    Full Text Available Fluctuating Finite Element Analysis (FFEA is a software package designed to perform continuum mechanics simulations of proteins and other globular macromolecules. It combines conventional finite element methods with stochastic thermal noise, and is appropriate for simulations of large proteins and protein complexes at the mesoscale (length-scales in the range of 5 nm to 1 μm, where there is currently a paucity of modelling tools. It requires 3D volumetric information as input, which can be low resolution structural information such as cryo-electron tomography (cryo-ET maps or much higher resolution atomistic co-ordinates from which volumetric information can be extracted. In this article we introduce our open source software package for performing FFEA simulations which we have released under a GPLv3 license. The software package includes a C ++ implementation of FFEA, together with tools to assist the user to set up the system from Electron Microscopy Data Bank (EMDB or Protein Data Bank (PDB data files. We also provide a PyMOL plugin to perform basic visualisation and additional Python tools for the analysis of FFEA simulation trajectories. This manuscript provides a basic background to the FFEA method, describing the implementation of the core mechanical model and how intermolecular interactions and the solvent environment are included within this framework. We provide prospective FFEA users with a practical overview of how to set up an FFEA simulation with reference to our publicly available online tutorials and manuals that accompany this first release of the package.

  7. Fluctuating Finite Element Analysis (FFEA): A continuum mechanics software tool for mesoscale simulation of biomolecules.

    Science.gov (United States)

    Solernou, Albert; Hanson, Benjamin S; Richardson, Robin A; Welch, Robert; Read, Daniel J; Harlen, Oliver G; Harris, Sarah A

    2018-03-01

    Fluctuating Finite Element Analysis (FFEA) is a software package designed to perform continuum mechanics simulations of proteins and other globular macromolecules. It combines conventional finite element methods with stochastic thermal noise, and is appropriate for simulations of large proteins and protein complexes at the mesoscale (length-scales in the range of 5 nm to 1 μm), where there is currently a paucity of modelling tools. It requires 3D volumetric information as input, which can be low resolution structural information such as cryo-electron tomography (cryo-ET) maps or much higher resolution atomistic co-ordinates from which volumetric information can be extracted. In this article we introduce our open source software package for performing FFEA simulations which we have released under a GPLv3 license. The software package includes a C ++ implementation of FFEA, together with tools to assist the user to set up the system from Electron Microscopy Data Bank (EMDB) or Protein Data Bank (PDB) data files. We also provide a PyMOL plugin to perform basic visualisation and additional Python tools for the analysis of FFEA simulation trajectories. This manuscript provides a basic background to the FFEA method, describing the implementation of the core mechanical model and how intermolecular interactions and the solvent environment are included within this framework. We provide prospective FFEA users with a practical overview of how to set up an FFEA simulation with reference to our publicly available online tutorials and manuals that accompany this first release of the package.

  8. Continuum mechanics using Mathematica fundamentals, methods, and applications

    CERN Document Server

    Romano, Antonio

    2014-01-01

    This textbook's methodological approach familiarizes readers with the mathematical tools required to correctly define and solve problems in continuum mechanics. Covering essential principles and fundamental applications, this second edition of Continuum Mechanics using Mathematica® provides a solid basis for a deeper study of more challenging and specialized problems related to nonlinear elasticity, polar continua, mixtures, piezoelectricity, ferroelectricity, magneto-fluid mechanics, and state changes (see A. Romano, A. Marasco, Continuum Mechanics: Advanced Topics and Research Trends, Springer (Birkhäuser), 2010, ISBN 978-0-8176-4869-5). Key topics and features: * Concise presentation strikes a balance between fundamentals and applications * Requisite mathematical background carefully collected in two introductory chapters and one appendix * Recent developments highlighted through coverage of more significant applications to areas such as wave propagation, fluid mechanics, porous media, linear elasticity....

  9. A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

    KAUST Repository

    Neumann, Philipp; Tchipev, Nikola

    2012-01-01

    We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm

  10. Coupling Langevin Dynamics With Continuum Mechanics: Exposing the Role of Sarcomere Stretch Activation Mechanisms to Cardiac Function

    Directory of Open Access Journals (Sweden)

    Takumi Washio

    2018-04-01

    Full Text Available High-performance computing approaches that combine molecular-scale and macroscale continuum mechanics have long been anticipated in various fields. Such approaches may enrich our understanding of the links between microscale molecular mechanisms and macroscopic properties in the continuum. However, there have been few successful examples to date owing to various difficulties associated with overcoming the large spatial (from 1 nm to 10 cm and temporal (from 1 ns to 1 ms gaps between the two scales. In this paper, we propose an efficient parallel scheme to couple a microscopic model using Langevin dynamics for a protein motor with a finite element continuum model of a beating heart. The proposed scheme allows us to use a macroscale time step that is an order of magnitude longer than the microscale time step of the Langevin model, without loss of stability or accuracy. This reduces the overhead required by the imbalanced loads of the microscale computations and the communication required when switching between scales. An example of the Langevin dynamics model that demonstrates the usefulness of the coupling approach is the molecular mechanism of the actomyosin system, in which the stretch-activation phenomenon can be successfully reproduced. This microscopic Langevin model is coupled with a macroscopic finite element ventricle model. In the numerical simulations, the Langevin dynamics model reveals that a single sarcomere can undergo spontaneous oscillation (15 Hz accompanied by quick lengthening due to cooperative movements of the myosin molecules pulling on the common Z-line. Also, the coupled simulations using the ventricle model show that the stretch-activation mechanism contributes to the synchronization of the quick lengthening of the sarcomeres at the end of the systolic phase. By comparing the simulation results given by the molecular model with and without the stretch-activation mechanism, we see that this synchronization contributes to

  11. On the continuum mechanics approach for the analysis of single walled carbon nanotubes

    Science.gov (United States)

    Chaudhry, M. S.; Czekanski, A.

    2016-04-01

    Today carbon nanotubes have found various applications in structural, thermal and almost every field of engineering. Carbon nanotubes provide great strength, stiffness resilience properties. Evaluating the structural behavior of nanoscale materials is an important task. In order to understand the materialistic behavior of nanotubes, atomistic models provide a basis for continuum mechanics modelling. Although the properties of bulk materials are consistent with the size and depends mainly on the material but the properties when we are in Nano-range, continuously change with the size. Such models start from the modelling of interatomic interaction. Modelling and simulation has advantage of cost saving when compared with the experiments. So in this project our aim is to use a continuum mechanics model of carbon nanotubes from atomistic perspective and analyses some structural behaviors of nanotubes. It is generally recognized that mechanical properties of nanotubes are dependent upon their structural details. The properties of nanotubes vary with the varying with the interatomic distance, angular orientation, radius of the tube and many such parameters. Based on such models one can analyses the variation of young's modulus, strength, deformation behavior, vibration behavior and thermal behavior. In this study some of the structural behaviors of the nanotubes are analyzed with the help of continuum mechanics models. Using the properties derived from the molecular mechanics model a Finite Element Analysis of carbon nanotubes is performed and results are verified. This study provides the insight on continuum mechanics modelling of nanotubes and hence the scope to study the effect of various parameters on some structural behavior of nanotubes.

  12. Continuum mechanics for engineers

    CERN Document Server

    Mase, G Thomas; Mase, George E

    2009-01-01

    Continuum TheoryContinuum MechanicsStarting OverNotationEssential MathematicsScalars, Vectors and Cartesian TensorsTensor Algebra in Symbolic Notation - Summation ConventionIndicial NotationMatrices and DeterminantsTransformations of Cartesian TensorsPrincipal Values and Principal DirectionsTensor Fields, Tensor CalculusIntegral Theorems of Gauss and StokesStress PrinciplesBody and Surface Forces, Mass DensityCauchy Stress PrincipleThe Stress TensorForce and Moment Equilibrium; Stress Tensor SymmetryStress Transformation LawsPrincipal Stresses; Principal Stress DirectionsMaximum and Minimum Stress ValuesMohr's Circles For Stress Plane StressDeviator and Spherical Stress StatesOctahedral Shear StressKinematics of Deformation and MotionParticles, Configurations, Deformations and MotionMaterial and Spatial CoordinatesLangrangian and Eulerian DescriptionsThe Displacement FieldThe Material DerivativeDeformation Gradients, Finite Strain TensorsInfinitesimal Deformation TheoryCompatibility EquationsStretch RatiosRot...

  13. ICMS Workshop on Differential Geometry and Continuum Mechanics

    CERN Document Server

    Grinfeld, Michael; Knops, R

    2015-01-01

    This book examines the exciting interface between differential geometry and continuum mechanics, now recognised as being of increasing technological significance. Topics discussed include isometric embeddings in differential geometry and the relation with microstructure in nonlinear elasticity, the use of manifolds in the description of microstructure in continuum mechanics, experimental measurement of microstructure, defects, dislocations, surface energies, and nematic liquid crystals. Compensated compactness in partial differential equations is also treated. The volume is intended for specialists and non-specialists in pure and applied geometry, continuum mechanics, theoretical physics, materials and engineering sciences, and partial differential equations. It will also be of interest to postdoctoral scientists and advanced postgraduate research students. These proceedings include revised written versions of the majority of papers presented by leading experts at the ICMS Edinburgh Workshop on Differential G...

  14. Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

    Science.gov (United States)

    Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kibaek

    2017-01-01

    We describe the ignition of an explosive crystal of gamma-phase RDX due to a thermal hot spot with reactive molecular dynamics (RMD), with first-principles trained, reactive force field based molecular potentials that represents an extremely complex reaction network. The RMD simulation is analyzed by sorting molecular product fragments into high and low molecular weight groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation has a single temperature and stress state for the mixture. The continuum simulation that mirrors the atomistic simulation allows us to study the atomistic simulation in the familiar physical chemistry framework and provides an essential, continuum/atomistic link.

  15. Elementary Continuum Mechanics for Everyone

    DEFF Research Database (Denmark)

    Byskov, Esben

    numerical method, the finite element method, including means of mending inherent problems •An informal, yet precise exposition that emphasizes not just how a topic is treated, but discusses why a particular choice is made The book opens with a derivation of kinematically nonlinear 3-D continuum mechanics...

  16. Numerical Modelling and Damage Assessment of Rotary Wing Aircraft Cabin Door Using Continuum Damage Mechanics Model

    Science.gov (United States)

    Boyina, Gangadhara Rao T.; Rayavarapu, Vijaya Kumar; V. V., Subba Rao

    2017-02-01

    The prediction of ultimate strength remains the main challenge in the simulation of the mechanical response of composite structures. This paper examines continuum damage model to predict the strength and size effects for deformation and failure response of polymer composite laminates when subjected to complex state of stress. The paper also considers how the overall results of the exercise can be applied in design applications. The continuum damage model is described and the resulting prediction of size effects are compared against the standard benchmark solutions. The stress analysis for strength prediction of rotary wing aircraft cabin door is carried out. The goal of this study is to extend the proposed continuum damage model such that it can be accurately predict the failure around stress concentration regions. The finite element-based continuum damage mechanics model can be applied to the structures and components of arbitrary configurations where analytical solutions could not be developed.

  17. PowderSim: Lagrangian Discrete and Mesh-Free Continuum Simulation Code for Cohesive Soils

    Science.gov (United States)

    Johnson, Scott; Walton, Otis; Settgast, Randolph

    2013-01-01

    PowderSim is a calculation tool that combines a discrete-element method (DEM) module, including calibrated interparticle-interaction relationships, with a mesh-free, continuum, SPH (smoothed-particle hydrodynamics) based module that utilizes enhanced, calibrated, constitutive models capable of mimicking both large deformations and the flow behavior of regolith simulants and lunar regolith under conditions anticipated during in situ resource utilization (ISRU) operations. The major innovation introduced in PowderSim is to use a mesh-free method (SPH-based) with a calibrated and slightly modified critical-state soil mechanics constitutive model to extend the ability of the simulation tool to also address full-scale engineering systems in the continuum sense. The PowderSim software maintains the ability to address particle-scale problems, like size segregation, in selected regions with a traditional DEM module, which has improved contact physics and electrostatic interaction models.

  18. Gradient-based optimization with B-splines on sparse grids for solving forward-dynamics simulations of three-dimensional, continuum-mechanical musculoskeletal system models.

    Science.gov (United States)

    Valentin, J; Sprenger, M; Pflüger, D; Röhrle, O

    2018-05-01

    Investigating the interplay between muscular activity and motion is the basis to improve our understanding of healthy or diseased musculoskeletal systems. To be able to analyze the musculoskeletal systems, computational models are used. Albeit some severe modeling assumptions, almost all existing musculoskeletal system simulations appeal to multibody simulation frameworks. Although continuum-mechanical musculoskeletal system models can compensate for some of these limitations, they are essentially not considered because of their computational complexity and cost. The proposed framework is the first activation-driven musculoskeletal system model, in which the exerted skeletal muscle forces are computed using 3-dimensional, continuum-mechanical skeletal muscle models and in which muscle activations are determined based on a constraint optimization problem. Numerical feasibility is achieved by computing sparse grid surrogates with hierarchical B-splines, and adaptive sparse grid refinement further reduces the computational effort. The choice of B-splines allows the use of all existing gradient-based optimization techniques without further numerical approximation. This paper demonstrates that the resulting surrogates have low relative errors (less than 0.76%) and can be used within forward simulations that are subject to constraint optimization. To demonstrate this, we set up several different test scenarios in which an upper limb model consisting of the elbow joint, the biceps and triceps brachii, and an external load is subjected to different optimization criteria. Even though this novel method has only been demonstrated for a 2-muscle system, it can easily be extended to musculoskeletal systems with 3 or more muscles. Copyright © 2018 John Wiley & Sons, Ltd.

  19. Temperature Dependences of Mechanisms Responsible for the Water-Vapor Continuum Absorption

    Science.gov (United States)

    Ma, Qiancheng

    2014-01-01

    The water-vapor continuum absorption plays an important role in the radiative balance in the Earth's atmosphere. It has been experimentally shown that for ambient atmospheric conditions, the continuum absorption scales quadratically with the H2O number density and has a strong, negative temperature dependence (T dependence). Over the years, there have been three different theoretical mechanisms postulated: far-wings of allowed transition lines, water dimers, and collision-induced absorption. The first mechanism proposed was the accumulation of absorptions from the far-wings of the strong allowed transition lines. Later, absorption by water dimers was proposed, and this mechanism provides a qualitative explanation for the continuum characters mentioned above. Despite the improvements in experimental data, at present there is no consensus on which mechanism is primarily responsible for the continuum absorption.

  20. A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

    KAUST Repository

    Neumann, Philipp

    2012-06-01

    We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm as well as parallel execution of the hybrid simulation. We describe the implementational concept of the tool and its parallel extensions. We particularly focus on the parallel execution of particle insertions into dense molecular systems and propose a respective parallel algorithm. Our implementations are validated for serial and parallel setups in two and three dimensions. © 2012 IEEE.

  1. Fundamentals of continuum mechanics – classical approaches and new trends

    Science.gov (United States)

    Altenbach, H.

    2018-04-01

    Continuum mechanics is a branch of mechanics that deals with the analysis of the mechanical behavior of materials modeled as a continuous manifold. Continuum mechanics models begin mostly by introducing of three-dimensional Euclidean space. The points within this region are defined as material points with prescribed properties. Each material point is characterized by a position vector which is continuous in time. Thus, the body changes in a way which is realistic, globally invertible at all times and orientation-preserving, so that the body cannot intersect itself and as transformations which produce mirror reflections are not possible in nature. For the mathematical formulation of the model it is also assumed to be twice continuously differentiable, so that differential equations describing the motion may be formulated. Finally, the kinematical relations, the balance equations, the constitutive and evolution equations and the boundary and/or initial conditions should be defined. If the physical fields are non-smooth jump conditions must be taken into account. The basic equations of continuum mechanics are presented following a short introduction. Additionally, some examples of solid deformable continua will be discussed within the presentation. Finally, advanced models of continuum mechanics will be introduced. The paper is dedicated to Alexander Manzhirov’s 60th birthday.

  2. Introduction to continuum mechanics

    CERN Document Server

    Rubin, David; Lai, W Michael

    1994-01-01

    Continuum mechanics studies the response of materials to different loading conditions. The concept of tensors is introduced through the idea of linear transformation in a self-contained chapter, and the interrelation of direct notation, indicial notation and matrix operations is clearly presented. A wide range of idealized materials are considered through simple static and dynamic problems, and the book contains an abundance of illustrative examples and problems, many with solutions. Through the addition of more advanced material (solution of classical elasticity problems, constitutive e

  3. Variational principles of continuum mechanics. Vol. 1. Fundamentals

    Energy Technology Data Exchange (ETDEWEB)

    Berdichevsky, Victor L. [Wayne State Univ., Detroit, MI (United States). Dept. of Mechanical Engineering

    2009-07-01

    The book reviews the two features of the variational approach: its use as a universal tool to describe physical phenomena and as a source for qualitative and quantitative methods of studying particular problems. Berdichevsky's work differs from other books on the subject in focusing mostly on the physical origin of variational principles as well as establishing their interrelations. For example, the Gibbs principles appear as a consequence of the Einstein formula for thermodynamic fluctuations rather than as the first principles of the theory of thermodynamic equilibrium. Mathematical issues are considered as long as they shed light on the physical outcomes and/or provide a useful technique for the direct study of variational problems. In addition, a thorough account of variational principles discovered in various branches of continuum mechanics is given. In this book, the first volume, the author covers the variational principles for systems with a finite number of degrees of freedom; the variational principles of thermodynamics; the basics of continuum mechanics; the variational principles for classical models of continuum mechanics, such as elastic and plastic bodies, and ideal and viscous fluids; and direct methods of calculus of variations. (orig.)

  4. Concurrent atomistic and continuum simulation of bi-crystal strontium titanate with tilt grain boundary.

    Science.gov (United States)

    Yang, Shengfeng; Chen, Youping

    2015-03-08

    In this paper, we present the development of a concurrent atomistic-continuum (CAC) methodology for simulation of the grain boundary (GB) structures and their interaction with other defects in ionic materials. Simulation results show that the CAC simulation allows a smooth passage of cracks through the atomistic-continuum interface without the need for additional constitutive rules or special numerical treatment; both the atomic-scale structures and the energies of the four different [001] tilt GBs in bi-crystal strontium titanate obtained by CAC compare well with those obtained by existing experiments and density function theory calculations. Although 98.4% of the degrees of freedom of the simulated atomistic system have been eliminated in a coarsely meshed finite-element region, the CAC results, including the stress-strain responses, the GB-crack interaction mechanisms and the effect of the interaction on the fracture strength, are comparable with that of all-atom molecular dynamics simulation results. In addition, CAC simulation results show that the GB-crack interaction has a significant effect on the fracture behaviour of bi-crystal strontium titanate; not only the misorientation angle but also the atomic-level details of the GB structure influence the effect of the GB on impeding crack propagation.

  5. Nonlinear continuum mechanics and large inelastic deformations

    CERN Document Server

    Dimitrienko, Yuriy I

    2010-01-01

    This book provides a rigorous axiomatic approach to continuum mechanics under large deformation. In addition to the classical nonlinear continuum mechanics - kinematics, fundamental laws, the theory of functions having jump discontinuities across singular surfaces, etc. - the book presents the theory of co-rotational derivatives, dynamic deformation compatibility equations, and the principles of material indifference and symmetry, all in systematized form. The focus of the book is a new approach to the formulation of the constitutive equations for elastic and inelastic continua under large deformation. This new approach is based on using energetic and quasi-energetic couples of stress and deformation tensors. This approach leads to a unified treatment of large, anisotropic elastic, viscoelastic, and plastic deformations. The author analyses classical problems, including some involving nonlinear wave propagation, using different models for continua under large deformation, and shows how different models lead t...

  6. Gyrokinetic continuum simulations of turbulence in the Texas Helimak

    Science.gov (United States)

    Bernard, T. N.; Shi, E. L.; Hammett, G. W.; Hakim, A.; Taylor, E. I.

    2017-10-01

    We have used the Gkeyll code to perform 3x-2v full-f gyrokinetic continuum simulations of electrostatic plasma turbulence in the Texas Helimak. The Helimak is an open field-line experiment with magnetic curvature and shear. It is useful for validating numerical codes due to its extensive diagnostics and simple, helical geometry, which is similar to the scrape-off layer region of tokamaks. Interchange and drift-wave modes are the main turbulence mechanisms in the device, and potential biasing is applied to study the effect of velocity shear on turbulence reduction. With Gkeyll, we varied field-line pitch angle and simulated biased and unbiased cases to study different turbulent regimes and turbulence reduction. These are the first kinetic simulations of the Helimak and resulting plasma profiles agree fairly well with experimental data. This research demonstrates Gkeyll's progress towards 5D simulations of the SOL region of fusion devices. Supported by the U.S. DOE SCGSR program under contract DE-SC0014664, the Max-Planck/Princeton Center for Plasma Physics, the SciDAC Center for the Study of Plasma Microturbulence, and DOE contract DE-AC02-09CH11466.

  7. Continuum methods of physical modeling continuum mechanics, dimensional analysis, turbulence

    CERN Document Server

    Hutter, Kolumban

    2004-01-01

    The book unifies classical continuum mechanics and turbulence modeling, i.e. the same fundamental concepts are used to derive model equations for material behaviour and turbulence closure and complements these with methods of dimensional analysis. The intention is to equip the reader with the ability to understand the complex nonlinear modeling in material behaviour and turbulence closure as well as to derive or invent his own models. Examples are mostly taken from environmental physics and geophysics.

  8. Control of density fluctuations in atomistic-continuum simulations of dense liquids

    DEFF Research Database (Denmark)

    Kotsalis, E.M.; Walther, Jens Honore; Koumoutsakos, P.

    2007-01-01

    with a continuum solver for the simulation of the Navier-Stokes equations. The lack of periodic boundary conditions in the molecular dynamics simulations hinders the proper accounting for the virial pressure leading to spurious density fluctuations at the continuum-atomistic interface. An ad hoc boundary force...... is usually employed to remedy this situation.We propose the calculation of this boundary force using a control algorithm that explicitly cancels the density fluctuations. The results demonstrate that the present approach outperforms state-of-the-art algorithms. The conceptual and algorithmic simplicity...

  9. Continuum mechanics the birthplace of mathematical models

    CERN Document Server

    Allen, Myron B

    2015-01-01

    Continuum mechanics is a standard course in many graduate programs in engineering and applied mathematics as it provides the foundations for the various differential equations and mathematical models that are encountered in fluid mechanics, solid mechanics, and heat transfer.  This book successfully makes the topic more accessible to advanced undergraduate mathematics majors by aligning the mathematical notation and language with related courses in multivariable calculus, linear algebra, and differential equations; making connections with other areas of applied mathematics where parial differe

  10. Continuum mechanics of electromagnetic solids

    CERN Document Server

    Maugin, GA

    1988-01-01

    This volume is a rigorous cross-disciplinary theoretical treatment of electromechanical and magnetomechanical interactions in elastic solids. Using the modern style of continuum thermomechanics (but without excessive formalism) it starts from basic principles of mechanics and electromagnetism, and goes on to unify these two fields in a common framework. It treats linear and nonlinear static and dynamic problems in a variety of elastic solids such as piezoelectrics, electricity conductors, ferromagnets, ferroelectrics, ionic crystals and ceramics. Chapters 1-3 are introductory, describing the e

  11. Non-classical continuum mechanics a dictionary

    CERN Document Server

    Maugin, Gérard A

    2017-01-01

    This dictionary offers clear and reliable explanations of over 100 keywords covering the entire field of non-classical continuum mechanics and generalized mechanics, including the theory of elasticity, heat conduction, thermodynamic and electromagnetic continua, as well as applied mathematics. Every entry includes the historical background and the underlying theory, basic equations and typical applications. The reference list for each entry provides a link to the original articles and the most important in-depth theoretical works. Last but not least, every entry is followed by a cross-reference to other related subject entries in the dictionary.

  12. A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation.

    Science.gov (United States)

    Xiao, Li; Cai, Qin; Li, Zhilin; Zhao, Hongkai; Luo, Ray

    2014-11-25

    A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary for coupling the two mechanics and develop a 3D numerical algorithm to simulate the solvent fluid via the Navier-Stokes equation. The numerical algorithm was validated with multiple test cases. The validation shows that the algorithm is effective and stable, with observed accuracy consistent with our design.

  13. Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

    Science.gov (United States)

    Xiao, Li; Luo, Ray

    2017-12-07

    We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

  14. Continuum Mechanics using Mathematica® Fundamentals, Applications and Scientific Computing

    CERN Document Server

    Romano, Antonio; Marasco, Addolorata

    2006-01-01

    This book's methodological approach familiarizes readers with the mathematical tools required to correctly define and solve problems in continuum mechanics. The book covers essential principles and fundamental applications, and provides a solid basis for a deeper study of more challenging and specialized problems related to elasticity, fluid mechanics, plasticity, materials with memory, piezoelectricity, ferroelectricity, magneto-fluid mechanics, and state changes. Key topics and features: * Concise presentation strikes a balance between fundamentals and applications * Requisite mathematical background carefully collected in two introductory chapters and two appendices * Recent developments highlighted through coverage of more significant applications to areas such as porous media, electromagnetic fields, and phase transitions Continuum Mechanics using Mathematica® is aimed at advanced undergraduates, graduate students, and researchers in applied mathematics, mathematical physics, and engineering. It may ser...

  15. Continuum damage mechanics method for fatigue growth of surface cracks

    International Nuclear Information System (INIS)

    Feng Xiqiao; He Shuyan

    1997-01-01

    With the background of leak-before-break (LBB) analysis of pressurized vessels and pipes in nuclear plants, the fatigue growth problem of either circumferential or longitudinal semi-elliptical surface cracks subjected to cyclic loading is studied by using a continuum damage mechanics method. The fatigue damage is described by a scalar damage variable. From the damage evolution equation at the crack tip, a crack growth equation similar to famous Paris' formula is derived, which shows the physical meaning of Paris' formula. Thereby, a continuum damage mechanics approach is developed to analyze the configuration evolution of surface cracks during fatigue growth

  16. Adaptive coupling between damage mechanics and peridynamics: a route for objective simulation of material degradation up to complete failure

    KAUST Repository

    Han, Fei

    2016-05-17

    The objective (mesh-independent) simulation of evolving discontinuities, such as cracks, remains a challenge. Current techniques are highly complex or involve intractable computational costs, making simulations up to complete failure difficult. We propose a framework as a new route toward solving this problem that adaptively couples local-continuum damage mechanics with peridynamics to objectively simulate all the steps that lead to material failure: damage nucleation, crack formation and propagation. Local-continuum damage mechanics successfully describes the degradation related to dispersed microdefects before the formation of a macrocrack. However, when damage localizes, it suffers spurious mesh dependency, making the simulation of macrocracks challenging. On the other hand, the peridynamic theory is promising for the simulation of fractures, as it naturally allows discontinuities in the displacement field. Here, we present a hybrid local-continuum damage/peridynamic model. Local-continuum damage mechanics is used to describe “volume” damage before localization. Once localization is detected at a point, the remaining part of the energy is dissipated through an adaptive peridynamic model capable of the transition to a “surface” degradation, typically a crack. We believe that this framework, which actually mimics the real physical process of crack formation, is the first bridge between continuum damage theories and peridynamics. Two-dimensional numerical examples are used to illustrate that an objective simulation of material failure can be achieved by this method.

  17. Adaptive coupling between damage mechanics and peridynamics: a route for objective simulation of material degradation up to complete failure

    KAUST Repository

    Han, Fei; Lubineau, Gilles; Azdoud, Yan

    2016-01-01

    The objective (mesh-independent) simulation of evolving discontinuities, such as cracks, remains a challenge. Current techniques are highly complex or involve intractable computational costs, making simulations up to complete failure difficult. We propose a framework as a new route toward solving this problem that adaptively couples local-continuum damage mechanics with peridynamics to objectively simulate all the steps that lead to material failure: damage nucleation, crack formation and propagation. Local-continuum damage mechanics successfully describes the degradation related to dispersed microdefects before the formation of a macrocrack. However, when damage localizes, it suffers spurious mesh dependency, making the simulation of macrocracks challenging. On the other hand, the peridynamic theory is promising for the simulation of fractures, as it naturally allows discontinuities in the displacement field. Here, we present a hybrid local-continuum damage/peridynamic model. Local-continuum damage mechanics is used to describe “volume” damage before localization. Once localization is detected at a point, the remaining part of the energy is dissipated through an adaptive peridynamic model capable of the transition to a “surface” degradation, typically a crack. We believe that this framework, which actually mimics the real physical process of crack formation, is the first bridge between continuum damage theories and peridynamics. Two-dimensional numerical examples are used to illustrate that an objective simulation of material failure can be achieved by this method.

  18. Antieigenvalue analysis for continuum mechanics, economics, and number theory

    Directory of Open Access Journals (Sweden)

    Gustafson Karl

    2016-01-01

    Full Text Available My recent book Antieigenvalue Analysis, World-Scientific, 2012, presented the theory of antieigenvalues from its inception in 1966 up to 2010, and its applications within those forty-five years to Numerical Analysis, Wavelets, Statistics, Quantum Mechanics, Finance, and Optimization. Here I am able to offer three further areas of application: Continuum Mechanics, Economics, and Number Theory. In particular, the critical angle of repose in a continuum model of granular materials is shown to be exactly my matrix maximum turning angle of the stress tensor of the material. The important Sharpe ratio of the Capital Asset Pricing Model is now seen in terms of my antieigenvalue theory. Euclid’s Formula for Pythagorean triples becomes a special case of my operator trigonometry.

  19. Continuum mechanics elasticity, plasticity, viscoelasticity

    CERN Document Server

    Dill, Ellis H

    2006-01-01

    FUNDAMENTALS OF CONTINUUM MECHANICSMaterial ModelsClassical Space-TimeMaterial BodiesStrainRate of StrainCurvilinear Coordinate SystemsConservation of MassBalance of MomentumBalance of EnergyConstitutive EquationsThermodynamic DissipationObjectivity: Invariance for Rigid MotionsColeman-Mizel ModelFluid MechanicsProblems for Chapter 1BibliographyNONLINEAR ELASTICITYThermoelasticityMaterial SymmetriesIsotropic MaterialsIncompressible MaterialsConjugate Measures of Stress and StrainSome Symmetry GroupsRate Formulations for Elastic MaterialsEnergy PrinciplesGeometry of Small DeformationsLinear ElasticitySpecial Constitutive Models for Isotropic MaterialsMechanical Restrictions on the Constitutive RelationsProblems for Chapter 2BibliographyLINEAR ELASTICITYBasic EquationsPlane StrainPlane StressProperties of SolutionsPotential EnergySpecial Matrix NotationThe Finite Element Method of SolutionGeneral Equations for an Assembly of ElementsFinite Element Analysis for Large DeformationsProblems for Chapter 3Bibliograph...

  20. Numerical Simulation of Transitional, Hypersonic Flows using a Hybrid Particle-Continuum Method

    Science.gov (United States)

    Verhoff, Ashley Marie

    Analysis of hypersonic flows requires consideration of multiscale phenomena due to the range of flight regimes encountered, from rarefied conditions in the upper atmosphere to fully continuum flow at low altitudes. At transitional Knudsen numbers there are likely to be localized regions of strong thermodynamic nonequilibrium effects that invalidate the continuum assumptions of the Navier-Stokes equations. Accurate simulation of these regions, which include shock waves, boundary and shear layers, and low-density wakes, requires a kinetic theory-based approach where no prior assumptions are made regarding the molecular distribution function. Because of the nature of these types of flows, there is much to be gained in terms of both numerical efficiency and physical accuracy by developing hybrid particle-continuum simulation approaches. The focus of the present research effort is the continued development of the Modular Particle-Continuum (MPC) method, where the Navier-Stokes equations are solved numerically using computational fluid dynamics (CFD) techniques in regions of the flow field where continuum assumptions are valid, and the direct simulation Monte Carlo (DSMC) method is used where strong thermodynamic nonequilibrium effects are present. Numerical solutions of transitional, hypersonic flows are thus obtained with increased physical accuracy relative to CFD alone, and improved numerical efficiency is achieved in comparison to DSMC alone because this more computationally expensive method is restricted to those regions of the flow field where it is necessary to maintain physical accuracy. In this dissertation, a comprehensive assessment of the physical accuracy of the MPC method is performed, leading to the implementation of a non-vacuum supersonic outflow boundary condition in particle domains, and more consistent initialization of DSMC simulator particles along hybrid interfaces. The relative errors between MPC and full DSMC results are greatly reduced as a

  1. MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers

    Science.gov (United States)

    Neumann, Philipp; Bian, Xin

    2017-11-01

    We present extensions of the macro-micro-coupling tool MaMiCo, which was designed to couple continuum fluid dynamics solvers with discrete particle dynamics. To enable local extraction of smooth flow field quantities especially on rather short time scales, sampling over an ensemble of molecular dynamics simulations is introduced. We provide details on these extensions including the transient coupling algorithm, open boundary forcing, and multi-instance sampling. Furthermore, we validate the coupling in Couette flow using different particle simulation software packages and particle models, i.e. molecular dynamics and dissipative particle dynamics. Finally, we demonstrate the parallel scalability of the molecular-continuum simulations by using up to 65 536 compute cores of the supercomputer Shaheen II located at KAUST. Program Files doi:http://dx.doi.org/10.17632/w7rgdrhb85.1 Licensing provisions: BSD 3-clause Programming language: C, C++ External routines/libraries: For compiling: SCons, MPI (optional) Subprograms used: ESPResSo, LAMMPS, ls1 mardyn, waLBerla For installation procedures of the MaMiCo interfaces, see the README files in the respective code directories located in coupling/interface/impl. Journal reference of previous version: P. Neumann, H. Flohr, R. Arora, P. Jarmatz, N. Tchipev, H.-J. Bungartz. MaMiCo: Software design for parallel molecular-continuum flow simulations, Computer Physics Communications 200: 324-335, 2016 Does the new version supersede the previous version?: Yes. The functionality of the previous version is completely retained in the new version. Nature of problem: Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics or another particle-based solver whereas large parts are covered by a mesh-based CFD solver, e.g. a lattice Boltzmann automaton. Solution method: We couple existing MD and CFD solvers via MaMiCo (macro-micro coupling tool). Data exchange and

  2. Development of probabilistic fatigue curve for asphalt concrete based on viscoelastic continuum damage mechanics

    Directory of Open Access Journals (Sweden)

    Himanshu Sharma

    2016-07-01

    Full Text Available Due to its roots in fundamental thermodynamic framework, continuum damage approach is popular for modeling asphalt concrete behavior. Currently used continuum damage models use mixture averaged values for model parameters and assume deterministic damage process. On the other hand, significant scatter is found in fatigue data generated even under extremely controlled laboratory testing conditions. Thus, currently used continuum damage models fail to account the scatter observed in fatigue data. This paper illustrates a novel approach for probabilistic fatigue life prediction based on viscoelastic continuum damage approach. Several specimens were tested for their viscoelastic properties and damage properties under uniaxial mode of loading. The data thus generated were analyzed using viscoelastic continuum damage mechanics principles to predict fatigue life. Weibull (2 parameter, 3 parameter and lognormal distributions were fit to fatigue life predicted using viscoelastic continuum damage approach. It was observed that fatigue damage could be best-described using Weibull distribution when compared to lognormal distribution. Due to its flexibility, 3-parameter Weibull distribution was found to fit better than 2-parameter Weibull distribution. Further, significant differences were found between probabilistic fatigue curves developed in this research and traditional deterministic fatigue curve. The proposed methodology combines advantages of continuum damage mechanics as well as probabilistic approaches. These probabilistic fatigue curves can be conveniently used for reliability based pavement design. Keywords: Probabilistic fatigue curve, Continuum damage mechanics, Weibull distribution, Lognormal distribution

  3. Continuum modeling of twinning, amorphization, and fracture: theory and numerical simulations

    Science.gov (United States)

    Clayton, J. D.; Knap, J.

    2018-03-01

    A continuum mechanical theory is used to model physical mechanisms of twinning, solid-solid phase transformations, and failure by cavitation and shear fracture. Such a sequence of mechanisms has been observed in atomic simulations and/or experiments on the ceramic boron carbide. In the present modeling approach, geometric quantities such as the metric tensor and connection coefficients can depend on one or more director vectors, also called internal state vectors. After development of the general nonlinear theory, a first problem class considers simple shear deformation of a single crystal of this material. For homogeneous fields or stress-free states, algebraic systems or ordinary differential equations are obtained that can be solved by numerical iteration. Results are in general agreement with atomic simulation, without introduction of fitted parameters. The second class of problems addresses the more complex mechanics of heterogeneous deformation and stress states involved in deformation and failure of polycrystals. Finite element calculations, in which individual grains in a three-dimensional polycrystal are fully resolved, invoke a partially linearized version of the theory. Results provide new insight into effects of crystal morphology, activity or inactivity of different inelasticity mechanisms, and imposed deformation histories on strength and failure of the aggregate under compression and shear. The importance of incorporation of inelastic shear deformation in realistic models of amorphization of boron carbide is noted, as is a greater reduction in overall strength of polycrystals containing one or a few dominant flaws rather than many diffusely distributed microcracks.

  4. Sensitivity filtering from a continuum mechanics perspective

    DEFF Research Database (Denmark)

    Sigmund, Ole; Maute, Kurt

    2012-01-01

    In topology optimization filtering is a popular approach for preventing numerical instabilities. This short note shows that the well-known sensitivity filtering technique, that prevents checkerboards and ensures mesh-independent designs in density-based topology optimization, is equivalent to min...... to minimizing compliance for nonlocal elasticity problems known from continuum mechanics. Hence, the note resolves the long-standing quest for finding an explanation and physical motivation for the sensitivity filter....

  5. Inelastic damage using continuum damage mechanics in composite plate reinforced by unidirectional fibers

    Directory of Open Access Journals (Sweden)

    Žmindák Milan

    2018-01-01

    Full Text Available It is well that a finite element method is very popular simulation method to predict the physical behavior of systems and structures. In the last years an increase of interest in a new type of numerical methods known as meshless methods was observed. The paper deals with application of radial basis functions on modelling of inelastic damage using continuum damage mechanics of layered plate composite structures reinforced with long unidirectional fibers. For numerical simulations of elastic-plastic damage of layered composite plates own computational programs were implemented in MATLAB programming language. We will use the Newton-Raphson method to solve nonlinear systems of equations. Evaluation damage during plasticity has been solved using return mapping algorithm. The results of elastic-plastic damage analysis of composite plate with unsymmetrical laminate stacking sequence are presented.

  6. Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments

    Energy Technology Data Exchange (ETDEWEB)

    Oostrom, Martinus; Mehmani, Yashar; Romero Gomez, Pedro DJ; Tang, Y.; Liu, H.; Yoon, Hongkyu; Kang, Qinjun; Joekar Niasar, Vahid; Balhoff, Matthew; Dewers, T.; Tartakovsky, Guzel D.; Leist, Emily AE; Hess, Nancy J.; Perkins, William A.; Rakowski, Cynthia L.; Richmond, Marshall C.; Serkowski, John A.; Werth, Charles J.; Valocchi, Albert J.; Wietsma, Thomas W.; Zhang, Changyong

    2016-08-01

    Four sets of micromodel nonreactive solute transport experiments were conducted with flow velocity, grain diameter, pore-aspect ratio, and flow focusing heterogeneity as the variables. The data sets were offered to pore-scale modeling groups to test their simulators. Each set consisted of two learning experiments, for which all results was made available, and a challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing, and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice-Boltzmann (LB) approach, and one employed a computational fluid dynamics (CFD) technique. The learning experiments were used by the PN models to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used these experiments to appropriately discretize the grid representations. The continuum model use published non-linear relations between transverse dispersion coefficients and Peclet numbers to compute the required dispersivity input values. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values and, resulting in less dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models needed up to several days on supercomputers to resolve the more complex problems.

  7. MaMiCo: Software design for parallel molecular-continuum flow simulations

    KAUST Repository

    Neumann, Philipp; Flohr, Hanno; Arora, Rahul; Jarmatz, Piet; Tchipev, Nikola; Bungartz, Hans-Joachim

    2015-01-01

    The macro-micro-coupling tool (MaMiCo) was developed to ease the development of and modularize molecular-continuum simulations, retaining sequential and parallel performance. We demonstrate the functionality and performance of MaMiCo by coupling

  8. On the physical origin for the geometric theory of continuum mechanics

    International Nuclear Information System (INIS)

    Guenther, H.

    1984-01-01

    It is explained, that the basic notion for a geometric picture of the continuum mechanics is a four dimensional material manifold. The four dimensional mechanical affinity is then the unified field for any defect distribution in the general time dependent case. The minimal number of geometric relations being valid for any continuum is formulated as a set of pure affine relations. The state variables of the theory are additional tensor fields as e.g. deformation defining a metric. A material with a well defined deformation has a Newton-Cartan structure. Only if defects are included into the dynamical determination by additional equilibrium conditions, the theory has a pseudo relativistic structure. (author)

  9. Growth limit of carbon onions – A continuum mechanical study

    DEFF Research Database (Denmark)

    Todt, Melanie; Bitsche, Robert; Hartmann, Markus A.

    2014-01-01

    of carbon onions and, thus, can be a reason for the limited size of such particles. The loss of stability is mainly evoked by van der Waals interactions between misfitting neighboring layers leading to self-equilibrating stress states in the layers due to mutual accommodation. The influence of the curvature......The growth of carbon onions is simulated using continuum mechanical shell models. With this models it is shown that, if a carbon onion has grown to a critical size, the formation of an additional layer leads to the occurrence of a structural instability. This instability inhibits further growth...... induced surface energy and its consequential stress state is investigated and found to be rather negligible. Furthermore, it is shown that the nonlinear character of the van der Waals interactions has to be considered to obtain maximum layer numbers comparable to experimental observations. The proposed...

  10. Examining the mechanical equilibrium of microscopic stresses in molecular simulations

    OpenAIRE

    Torres Sánchez, Alejandro; Vanegas, Juan Manuel; Arroyo Balaguer, Marino

    2015-01-01

    The microscopic stress field provides a unique connection between atomistic simulations and mechanics at the nanoscale. However, its definition remains ambiguous. Rather than a mere theoretical preoccupation, we show that this fact acutely manifests itself in local stress calculations of defective graphene, lipid bilayers, and fibrous proteins. We find that popular definitions of the microscopic stress violate the continuum statements of mechanical equilibrium, and we propose an unambiguous a...

  11. Stress, deformation, conservation, and rheology: a survey of key concepts in continuum mechanics

    Science.gov (United States)

    Major, J.J.

    2013-01-01

    This chapter provides a brief survey of key concepts in continuum mechanics. It focuses on the fundamental physical concepts that underlie derivations of the mathematical formulations of stress, strain, hydraulic head, pore-fluid pressure, and conservation equations. It then shows how stresses are linked to strain and rates of distortion through some special cases of idealized material behaviors. The goal is to equip the reader with a physical understanding of key mathematical formulations that anchor continuum mechanics in order to better understand theoretical studies published in geomorphology.

  12. Consequences of inelastic discrete-level neutron-collision mechanics for inelastic continuum scattering

    Energy Technology Data Exchange (ETDEWEB)

    Hoogenboom, J.E. (Technische Hogeschool Delft (Netherlands))

    1983-01-01

    From the collision mechanics of inelastic discrete-level scattering several properties are derived for the secondary-neutron energy distribution (SNED) for inelastic continuum scattering, when conceived as scattering with continuously-distributed inelastic levels. Using assumptions about the level density and neutron cross section the SNED can be calculated and some examples are shown. A formula is derived to calculate from a given inelastic continuum SNED a function, which is proportional to the level density and the neutron cross section. From this relation further conditions follow for the SNED. Representations for the inelastic continuum SNED currently in use do not, in general, satisfy most of the derived conditions.

  13. Consequences of inelastic discrete-level neutron-collision mechanics for inelastic continuum scattering

    International Nuclear Information System (INIS)

    Hoogenboom, J.E.

    1983-01-01

    From the collision mechanics of inelastic discrete-level scattering several properties are derived for the secondary-neutron energy distribution (SNED) for inelastic continuum scattering, when conceived as scattering with continuously-distributed inelastic levels. Using assumptions about the level density and neutron cross section the SNED can be calculated and some examples are shown. A formula is derived to calculate from a given inelastic continuum SNED a function, which is proportional to the level density and the neutron cross section. From this relation further conditions follow for the SNED. Representations for the inelastic continuum SNED currently in use do not, in general, satisfy most of the derived conditions. (author)

  14. A morphing approach to couple state-based peridynamics with classical continuum mechanics

    KAUST Repository

    Han, Fei

    2016-01-04

    A local/nonlocal coupling technique called the morphing method is developed to couple classical continuum mechanics with state-based peridynamics. State-based peridynamics, which enables the description of cracks that appear and propagate spontaneously, is applied to the key domain of a structure, where damage and fracture are considered to have non-negligible effects. In the rest of the structure, classical continuum mechanics is used to reduce computational costs and to simultaneously satisfy solution accuracy and boundary conditions. Both models are glued by the proposed morphing method in the transition region. The morphing method creates a balance between the stiffness tensors of classical continuum mechanics and the weighted coefficients of state-based peridynamics through the equivalent energy density of both models. Linearization of state-based peridynamics is derived by Taylor approximations based on vector operations. The discrete formulation of coupled models is also described. Two-dimensional numerical examples illustrate the validity and accuracy of the proposed technique. It is shown that the morphing method, originally developed for bond-based peridynamics, can be successfully extended to state-based peridynamics through the original developments presented here.

  15. A morphing approach to couple state-based peridynamics with classical continuum mechanics

    KAUST Repository

    Han, Fei; Lubineau, Gilles; Azdoud, Yan; Askari, Abe

    2016-01-01

    A local/nonlocal coupling technique called the morphing method is developed to couple classical continuum mechanics with state-based peridynamics. State-based peridynamics, which enables the description of cracks that appear and propagate spontaneously, is applied to the key domain of a structure, where damage and fracture are considered to have non-negligible effects. In the rest of the structure, classical continuum mechanics is used to reduce computational costs and to simultaneously satisfy solution accuracy and boundary conditions. Both models are glued by the proposed morphing method in the transition region. The morphing method creates a balance between the stiffness tensors of classical continuum mechanics and the weighted coefficients of state-based peridynamics through the equivalent energy density of both models. Linearization of state-based peridynamics is derived by Taylor approximations based on vector operations. The discrete formulation of coupled models is also described. Two-dimensional numerical examples illustrate the validity and accuracy of the proposed technique. It is shown that the morphing method, originally developed for bond-based peridynamics, can be successfully extended to state-based peridynamics through the original developments presented here.

  16. Collapsed adhesion of carbon nanotubes on silicon substrates: continuum mechanics and atomistic simulations

    Science.gov (United States)

    Yuan, Xuebo; Wang, Youshan

    2018-02-01

    Carbon nanotubes (CNTs) can undergo collapse from the ordinary cylindrical configurations to bilayer ribbons when adhered on substrates. In this study, the collapsed adhesion of CNTs on the silicon substrates is investigated using both classical molecular dynamics (MD) simulations and continuum analysis. The governing equations and transversality conditions are derived based on the minimum potential energy principle and the energy-variational method, considering both the van der Waals interactions between CNTs and substrates and those inside CNTs. Closed-form solutions for the collapsed configuration are obtained which show good agreement with the results of MD simulations. The stability of adhesive configurations is investigated by analyzing the energy states. It is found that the adhesive states of single-walled CNTs (SWCNTs) (n, n) on the silicon substrates can be categorized by two critical radii, 0.716 and 0.892 nm. For SWCNTs with radius larger than 0.892 nm, they would fully collapse on the silicon substrates. For SWCNTs with radius less than 0.716 nm, the initial cylindrical configuration is energetically favorable. For SWCNTs with radius between two critical radii, the radially deformed state is metastable. The non-contact ends of all collapsed SWCNTs are identical with the same arc length of 2.38 nm. Finally, the role of number of walls on the adhesive configuration is investigated quantitatively. For multi-walled CNTs with the number of walls exceeding a certain value, the cylindrical configuration is stable due to the increasing bending stiffness. The present study can be useful for the design of CNT-based nanodevices.

  17. Self-Assessment Exercises in Continuum Mechanics with Autonomous Learning

    Science.gov (United States)

    Marcé-Nogué, Jordi; Gil, LLuís; Pérez, Marco A.; Sánchez, Montserrat

    2013-01-01

    The main objective of this work is to generate a set of exercises to improve the autonomous learning in "Continuum Mechanics" through a virtual platform. Students will have to resolve four exercises autonomously related to the subject developed in class and they will post the solutions on the virtual platform within a deadline. Students…

  18. Crack Propagation Calculations for Optical Fibers under Static Bending and Tensile Loads Using Continuum Damage Mechanics

    Science.gov (United States)

    Chen, Yunxia; Cui, Yuxuan; Gong, Wenjun

    2017-01-01

    Static fatigue behavior is the main failure mode of optical fibers applied in sensors. In this paper, a computational framework based on continuum damage mechanics (CDM) is presented to calculate the crack propagation process and failure time of optical fibers subjected to static bending and tensile loads. For this purpose, the static fatigue crack propagation in the glass core of the optical fiber is studied. Combining a finite element method (FEM), we use the continuum damage mechanics for the glass core to calculate the crack propagation path and corresponding failure time. In addition, three factors including bending radius, tensile force and optical fiber diameter are investigated to find their impacts on the crack propagation process and failure time of the optical fiber under concerned situations. Finally, experiments are conducted and the results verify the correctness of the simulation calculation. It is believed that the proposed method could give a straightforward description of the crack propagation path in the inner glass core. Additionally, the predicted crack propagation time of the optical fiber with different factors can provide effective suggestions for improving the long-term usage of optical fibers. PMID:29140284

  19. Defining and testing a granular continuum element

    Energy Technology Data Exchange (ETDEWEB)

    Rycroft, Chris H.; Kamrin, Ken; Bazant, Martin Z.

    2007-12-03

    Continuum mechanics relies on the fundamental notion of amesoscopic volume "element" in which properties averaged over discreteparticles obey deterministic relationships. Recent work on granularmaterials suggests a continuum law may be inapplicable, revealinginhomogeneities at the particle level, such as force chains and slow cagebreaking. Here, we analyze large-scale Discrete-Element Method (DEM)simulations of different granular flows and show that a "granularelement" can indeed be defined at the scale of dynamical correlations,roughly three to five particle diameters. Its rheology is rather subtle,combining liquid-like dependence on deformation rate and solid-likedependence on strain. Our results confirm some aspects of classicalplasticity theory (e.g., coaxiality of stress and deformation rate),while contradicting others (i.e., incipient yield), and can guide thedevelopment of more realistic continuum models.

  20. Atomistic to Continuum Multiscale and Multiphysics Simulation of NiTi Shape Memory Alloy

    Science.gov (United States)

    Gur, Sourav

    (transformation temperature, phase fraction evolution kinetics due to temperature) are also demonstrated herein. Next, to couple and transfer the statistical information of length scale dependent phase transformation process, multiscale/ multiphysics methods are used. Here, the computational difficulty from the fact that the representative governing equations (i.e. different sub-methods such as molecular dynamics simulations, phase field simulations and continuum level constitutive/ material models) are only valid or can be implemented over a range of spatiotemporal scales. Therefore, in the present study, a wavelet based multiscale coupling method is used, where simulation results (phase fraction evolution kinetics) from different sub-methods are linked via concurrent multiscale coupling fashion. Finally, these multiscale/ multiphysics simulation results are used to develop/ modify the macro/ continuum scale thermo-mechanical constitutive relations for NiTi SMA. Finally, the improved material model is used to model new devices, such as thermal diodes and smart dampers.

  1. Polymer quantum mechanics and its continuum limit

    International Nuclear Information System (INIS)

    Corichi, Alejandro; Vukasinac, Tatjana; Zapata, Jose A.

    2007-01-01

    A rather nonstandard quantum representation of the canonical commutation relations of quantum mechanics systems, known as the polymer representation, has gained some attention in recent years, due to its possible relation with Planck scale physics. In particular, this approach has been followed in a symmetric sector of loop quantum gravity known as loop quantum cosmology. Here we explore different aspects of the relation between the ordinary Schroedinger theory and the polymer description. The paper has two parts. In the first one, we derive the polymer quantum mechanics starting from the ordinary Schroedinger theory and show that the polymer description arises as an appropriate limit. In the second part we consider the continuum limit of this theory, namely, the reverse process in which one starts from the discrete theory and tries to recover back the ordinary Schroedinger quantum mechanics. We consider several examples of interest, including the harmonic oscillator, the free particle, and a simple cosmological model

  2. Nonlocal continuum-based modeling of mechanical characteristics of nanoscopic structures

    Energy Technology Data Exchange (ETDEWEB)

    Rafii-Tabar, Hashem, E-mail: rafii-tabar@nano.ipm.ac.ir [Department of Medical Physics and Biomedical Engineering, Faculty of Medicine, Shahid Beheshti University of Medical Sciences, Tehran (Iran, Islamic Republic of); Ghavanloo, Esmaeal, E-mail: ghavanloo@shirazu.ac.ir [School of Mechanical Engineering, Shiraz University, Shiraz 71963-16548 (Iran, Islamic Republic of); Fazelzadeh, S. Ahmad [School of Mechanical Engineering, Shiraz University, Shiraz 71963-16548 (Iran, Islamic Republic of)

    2016-06-06

    Insight into the mechanical characteristics of nanoscopic structures is of fundamental interest and indeed poses a great challenge to the research communities around the world. These structures are ultra fine in size and consequently performing standard experiments to measure their various properties is an extremely difficult and expensive endeavor. Hence, to predict the mechanical characteristics of the nanoscopic structures, different theoretical models, numerical modeling techniques, and computer-based simulation methods have been developed. Among several proposed approaches, the nonlocal continuum-based modeling is of particular significance because the results obtained from this modeling for different nanoscopic structures are in very good agreement with the data obtained from both experimental and atomistic-based studies. A review of the essentials of this model together with its applications is presented here. Our paper is a self contained presentation of the nonlocal elasticity theory and contains the analysis of the recent works employing this model within the field of nanoscopic structures. In this review, the concepts from both the classical (local) and the nonlocal elasticity theories are presented and their applications to static and dynamic behavior of nanoscopic structures with various morphologies are discussed. We first introduce the various nanoscopic structures, both carbon-based and non carbon-based types, and then after a brief review of the definitions and concepts from classical elasticity theory, and the basic assumptions underlying size-dependent continuum theories, the mathematical details of the nonlocal elasticity theory are presented. A comprehensive discussion on the nonlocal version of the beam, the plate and the shell theories that are employed in modeling of the mechanical properties and behavior of nanoscopic structures is then provided. Next, an overview of the current literature discussing the application of the nonlocal models

  3. Nonlocal continuum-based modeling of mechanical characteristics of nanoscopic structures

    International Nuclear Information System (INIS)

    Rafii-Tabar, Hashem; Ghavanloo, Esmaeal; Fazelzadeh, S. Ahmad

    2016-01-01

    Insight into the mechanical characteristics of nanoscopic structures is of fundamental interest and indeed poses a great challenge to the research communities around the world. These structures are ultra fine in size and consequently performing standard experiments to measure their various properties is an extremely difficult and expensive endeavor. Hence, to predict the mechanical characteristics of the nanoscopic structures, different theoretical models, numerical modeling techniques, and computer-based simulation methods have been developed. Among several proposed approaches, the nonlocal continuum-based modeling is of particular significance because the results obtained from this modeling for different nanoscopic structures are in very good agreement with the data obtained from both experimental and atomistic-based studies. A review of the essentials of this model together with its applications is presented here. Our paper is a self contained presentation of the nonlocal elasticity theory and contains the analysis of the recent works employing this model within the field of nanoscopic structures. In this review, the concepts from both the classical (local) and the nonlocal elasticity theories are presented and their applications to static and dynamic behavior of nanoscopic structures with various morphologies are discussed. We first introduce the various nanoscopic structures, both carbon-based and non carbon-based types, and then after a brief review of the definitions and concepts from classical elasticity theory, and the basic assumptions underlying size-dependent continuum theories, the mathematical details of the nonlocal elasticity theory are presented. A comprehensive discussion on the nonlocal version of the beam, the plate and the shell theories that are employed in modeling of the mechanical properties and behavior of nanoscopic structures is then provided. Next, an overview of the current literature discussing the application of the nonlocal models

  4. Continuum Mechanics of Beam and Plate Flexure

    DEFF Research Database (Denmark)

    Jönsson, Jeppe

    This text has been written and used during the spring of 1995 for a course on flexural mechanics of beams and plates at Aalborg University. The idea has been to concentrate on basic principles of the theories, which are of importance to the modern structural engineer. Today's structural engineer...... must be acquainted with the classic beam and plate theories, when reading manuals and using modern software tools such as the finite element method. Each chapter includes supplementary theory and derivations enabling consultation of the notes also at a later stage of study. A preliminary chapter...... introduces the modern notation used in textbooks and in research today. It further gives an introduction to three-dimensional continuum mechanics of elastic bodies and the related principles of virtual work. The ideas to give the students a basic understanding of the stresses and strains, the equilibrium...

  5. Passing waves from atomistic to continuum

    Science.gov (United States)

    Chen, Xiang; Diaz, Adrian; Xiong, Liming; McDowell, David L.; Chen, Youping

    2018-02-01

    Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly caused by the difference in material descriptions between the atomistic and continuum models, which results in a mismatch in phonon dispersion relations. In this work, we introduce a new method based on atomistic dynamics of lattice coupled with a concurrent atomistic-continuum method to enable a full phonon representation in the continuum description. This permits the passage of short-wavelength, high-frequency phonon waves from the atomistic to continuum regions. The benchmark examples presented in this work demonstrate that the new scheme enables the passage of all allowable phonons through the atomistic-continuum interface; it also preserves the wave coherency and energy conservation after phonons transport across multiple atomistic-continuum interfaces. This work is the first step towards developing a concurrent atomistic-continuum simulation tool for non-equilibrium phonon-mediated thermal transport in materials with microstructural complexity.

  6. Geometrical foundations of continuum mechanics an application to first- and second-order elasticity and elasto-plasticity

    CERN Document Server

    Steinmann, Paul

    2015-01-01

    This book illustrates the deep roots of the geometrically nonlinear kinematics of generalized continuum mechanics in differential geometry. Besides applications to first- order elasticity and elasto-plasticity an appreciation thereof is particularly illuminating for generalized models of continuum mechanics such as second-order (gradient-type) elasticity and elasto-plasticity.   After a motivation that arises from considering geometrically linear first- and second- order crystal plasticity in Part I several concepts from differential geometry, relevant for what follows, such as connection, parallel transport, torsion, curvature, and metric for holonomic and anholonomic coordinate transformations are reiterated in Part II. Then, in Part III, the kinematics of geometrically nonlinear continuum mechanics are considered. There various concepts of differential geometry, in particular aspects related to compatibility, are generically applied to the kinematics of first- and second- order geometrically nonlinear con...

  7. Continuum damage mechanics: Present state and future trends

    International Nuclear Information System (INIS)

    Chaboche, J.L.

    1987-01-01

    Continuum Damage Mechanics (CDM) has developed since the initial works of Kachanov and Rabotnov. The paper gives a review of its main features, of the present possibilities and of further developments. Several aspects are considered successively: damage definitions and measures, damage growth equations and anisotropy effects, and use of CDM for local approaches of fracture. Various materials, loading conditions and damaging processes are incorporated in the same general framework. Particular attention is given to the possible connections between different definitions of damage, especially between the CDM definition and the information obtained from material science. (orig.)

  8. Statistical mechanical foundation of the peridynamic nonlocal continuum theory: energy and momentum conservation laws.

    Science.gov (United States)

    Lehoucq, R B; Sears, Mark P

    2011-09-01

    The purpose of this paper is to derive the energy and momentum conservation laws of the peridynamic nonlocal continuum theory using the principles of classical statistical mechanics. The peridynamic laws allow the consideration of discontinuous motion, or deformation, by relying on integral operators. These operators sum forces and power expenditures separated by a finite distance and so represent nonlocal interaction. The integral operators replace the differential divergence operators conventionally used, thereby obviating special treatment at points of discontinuity. The derivation presented employs a general multibody interatomic potential, avoiding the standard assumption of a pairwise decomposition. The integral operators are also expressed in terms of a stress tensor and heat flux vector under the assumption that these fields are differentiable, demonstrating that the classical continuum energy and momentum conservation laws are consequences of the more general peridynamic laws. An important conclusion is that nonlocal interaction is intrinsic to continuum conservation laws when derived using the principles of statistical mechanics.

  9. Shape Modeling of a Concentric-tube Continuum Robot

    DEFF Research Database (Denmark)

    Bai, Shaoping; Xing, Charles Chuhao

    2012-01-01

    Concentric-tube continuum robots feature with simple and compact structures and have a great potential in medical applications. The paper is concerned with the shape modeling of a type of concentric-tube continuum robot built with a collection of super-elastic NiTiNol tubes. The mechanics...... is modeled on the basis of energy approach for both the in-plane and out-plane cases. The torsional influences on the shape of the concentric-tube robots are considered. An experimental device was build for the model validation. The results of simulation and experiments are included and analyzed....

  10. From cells to tissue: A continuum model of epithelial mechanics

    Science.gov (United States)

    Ishihara, Shuji; Marcq, Philippe; Sugimura, Kaoru

    2017-08-01

    A two-dimensional continuum model of epithelial tissue mechanics was formulated using cellular-level mechanical ingredients and cell morphogenetic processes, including cellular shape changes and cellular rearrangements. This model incorporates stress and deformation tensors, which can be compared with experimental data. Focusing on the interplay between cell shape changes and cell rearrangements, we elucidated dynamical behavior underlying passive relaxation, active contraction-elongation, and tissue shear flow, including a mechanism for contraction-elongation, whereby tissue flows perpendicularly to the axis of cell elongation. This study provides an integrated scheme for the understanding of the orchestration of morphogenetic processes in individual cells to achieve epithelial tissue morphogenesis.

  11. A continuum-atomistic simulation of heat transfer in micro- and nano-flows

    International Nuclear Information System (INIS)

    Liu Jin; Chen Shiyi; Nie Xiaobo; Robbins, Mark O.

    2007-01-01

    We develop a hybrid atomistic-continuum scheme for simulating micro- and nano-flows with heat transfer. The approach is based on spatial 'domain decomposition' in which molecular dynamics (MD) is used in regions where atomistic details are important, while classical continuum fluid dynamics is used in the remaining regions. The two descriptions are matched in a coupling region where we ensure continuity of mass, momentum, energy and their fluxes. The scheme for including the energy equation is implemented in 1-D and 2-D, and used to study steady and unsteady heat transfer in channel flows with and without nano roughness. Good agreement between hybrid results and analytical or pure MD results is found, demonstrating the accuracy of this multiscale method and its potential applications in thermal engineering

  12. MaMiCo: Software design for parallel molecular-continuum flow simulations

    KAUST Repository

    Neumann, Philipp

    2015-11-19

    The macro-micro-coupling tool (MaMiCo) was developed to ease the development of and modularize molecular-continuum simulations, retaining sequential and parallel performance. We demonstrate the functionality and performance of MaMiCo by coupling the spatially adaptive Lattice Boltzmann framework waLBerla with four molecular dynamics (MD) codes: the light-weight Lennard-Jones-based implementation SimpleMD, the node-level optimized software ls1 mardyn, and the community codes ESPResSo and LAMMPS. We detail interface implementations to connect each solver with MaMiCo. The coupling for each waLBerla-MD setup is validated in three-dimensional channel flow simulations which are solved by means of a state-based coupling method. We provide sequential and strong scaling measurements for the four molecular-continuum simulations. The overhead of MaMiCo is found to come at 10%-20% of the total (MD) runtime. The measurements further show that scalability of the hybrid simulations is reached on up to 500 Intel SandyBridge, and more than 1000 AMD Bulldozer compute cores. Program summary: Program title: MaMiCo. Catalogue identifier: AEYW_v1_0. Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEYW_v1_0.html Program obtainable from: CPC Program Library, Queen\\'s University, Belfast, N. Ireland. Licensing provisions: BSD License. No. of lines in distributed program, including test data, etc.: 67905. No. of bytes in distributed program, including test data, etc.: 1757334. Distribution format: tar.gz. Programming language: C, C++II. Computer: Standard PCs, compute clusters. Operating system: Unix/Linux. RAM: Test cases consume ca. 30-50 MB. Classification: 7.7. External routines: Scons (http:www.scons.org), ESPResSo, LAMMPS, ls1 mardyn, waLBerla. Nature of problem: Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics whereas large parts are covered by a CFD solver, e.g. a lattice Boltzmann automaton

  13. Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

    Science.gov (United States)

    Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

    2018-03-01

    Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

  14. Global mass conservation method for dual-continuum gas reservoir simulation

    KAUST Repository

    Wang, Yi; Sun, Shuyu; Gong, Liang; Yu, Bo

    2018-01-01

    In this paper, we find that the numerical simulation of gas flow in dual-continuum porous media may generate unphysical or non-robust results using regular finite difference method. The reason is the unphysical mass loss caused by the gas compressibility and the non-diagonal dominance of the discretized equations caused by the non-linear well term. The well term contains the product of density and pressure. For oil flow, density is independent of pressure so that the well term is linear. For gas flow, density is related to pressure by the gas law so that the well term is non-linear. To avoid these two problems, numerical methods are proposed using the mass balance relation and the local linearization of the non-linear source term to ensure the global mass conservation and the diagonal dominance of discretized equations in the computation. The proposed numerical methods are successfully applied to dual-continuum gas reservoir simulation. Mass conservation is satisfied while the computation becomes robust. Numerical results show that the location of the production well relative to the large-permeability region is very sensitive to the production efficiency. It decreases apparently when the production well is moved from the large-permeability region to the small-permeability region, even though the well is very close to the interface of the two regions. The production well is suggested to be placed inside the large-permeability region regardless of the specific position.

  15. Global mass conservation method for dual-continuum gas reservoir simulation

    KAUST Repository

    Wang, Yi

    2018-03-17

    In this paper, we find that the numerical simulation of gas flow in dual-continuum porous media may generate unphysical or non-robust results using regular finite difference method. The reason is the unphysical mass loss caused by the gas compressibility and the non-diagonal dominance of the discretized equations caused by the non-linear well term. The well term contains the product of density and pressure. For oil flow, density is independent of pressure so that the well term is linear. For gas flow, density is related to pressure by the gas law so that the well term is non-linear. To avoid these two problems, numerical methods are proposed using the mass balance relation and the local linearization of the non-linear source term to ensure the global mass conservation and the diagonal dominance of discretized equations in the computation. The proposed numerical methods are successfully applied to dual-continuum gas reservoir simulation. Mass conservation is satisfied while the computation becomes robust. Numerical results show that the location of the production well relative to the large-permeability region is very sensitive to the production efficiency. It decreases apparently when the production well is moved from the large-permeability region to the small-permeability region, even though the well is very close to the interface of the two regions. The production well is suggested to be placed inside the large-permeability region regardless of the specific position.

  16. Dynamical response of multi-walled carbon nanotube resonators based on continuum mechanics modeling for mass sensing applications

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Myungseok; Olshevskiy, Alexander; Kim, Chang-Wan [Konkuk University, Seoul (Korea, Republic of); Eom, Kilho [Sungkyunkwan University, Suwon (Korea, Republic of); Gwak, Kwanwoong [Sejong University, Seoul (Korea, Republic of); Dai, Mai Duc [Ho Chi Minh City University of Technology and Education, Ho Chi Minh (Viet Nam)

    2017-05-15

    Carbon nanotube (CNT) has recently received much attention due to its excellent electromechanical properties, indicating that CNT can be employed for development of Nanoelectromechanical system (NEMS) such as nanomechanical resonators. For effective design of CNT-based resonators, it is required to accurately predict the vibration behavior of CNT resonators as well as their frequency response to mass adsorption. In this work, we have studied the vibrational behavior of Multi-walled CNT (MWCNT) resonators by using a continuum mechanics modeling that was implemented in Finite element method (FEM). In particular, we consider a transversely isotropic hollow cylinder solid model with Finite element (FE) implementation for modeling the vibration behavior of Multi-walled CNT (MWCNT) resonators. It is shown that our continuum mechanics model provides the resonant frequencies of various MWCNTs being comparable to those obtained from experiments. Moreover, we have investigated the frequency response of MWCNT resonators to mass adsorption by using our continuum model with FE implementation. Our study sheds light on our continuum mechanics model that is useful in predicting not only the vibration behavior of MWCNT resonators but also their sensing performance for further effective design of MWCNT- based NEMS devices.

  17. Atom-to-continuum methods for gaining a fundamental understanding of fracture.

    Energy Technology Data Exchange (ETDEWEB)

    McDowell, David Lynn (Georgia Institute of Technology, Atlanta, GA); Reedy, Earl David, Jr.; Templeton, Jeremy Alan; Jones, Reese E.; Moody, Neville Reid; Zimmerman, Jonathan A.; Belytschko, Ted. (Northwestern University, Evanston, IL); Zhou, Xiao Wang; Lloyd, Jeffrey T. (Georgia Institute of Technology, Atlanta, GA); Oswald, Jay (Northwestern University, Evanston, IL); Delph, Terry J. (Lehigh University, Bethlehem, PA); Kimmer, Christopher J. (Indiana University Southeast, New Albany, IN)

    2011-08-01

    This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon each other and culminated in a cohesive zone model derived from atomic information and verified at the continuum scale. This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. The effort is predicated on the idea that processes and information at the atomic level are missing in engineering scale simulations of fracture, and, moreover, are necessary for these simulations to be predictive. In this project we developed considerable new theory and a number of novel techniques in order to describe the fracture process at the atomic scale. Chapter 2 gives a detailed account of the material-frame connection between molecular dynamics and continuum mechanics we constructed in order to best use atomic information from solid systems. With this framework, in Chapter 3, we were able to make a direct and elegant extension of the classical J down to simulations on the scale of nanometers with a discrete atomic lattice. The technique was applied to cracks and dislocations with equal success and displayed high fidelity with expectations from continuum theory. Then, as a prelude to extension of the atomic J to finite temperatures, we explored the quasi-harmonic models as efficient and accurate surrogates of atomic lattices undergoing thermo-elastic processes (Chapter 4). With this in hand, in Chapter 5 we provide evidence that, by using the appropriate

  18. Continuum Vlasov Simulation in Four Phase-space Dimensions

    Science.gov (United States)

    Cohen, B. I.; Banks, J. W.; Berger, R. L.; Hittinger, J. A.; Brunner, S.

    2010-11-01

    In the VALHALLA project, we are developing scalable algorithms for the continuum solution of the Vlasov-Maxwell equations in two spatial and two velocity dimensions. We use fourth-order temporal and spatial discretizations of the conservative form of the equations and a finite-volume representation to enable adaptive mesh refinement and nonlinear oscillation control [1]. The code has been implemented with and without adaptive mesh refinement, and with electromagnetic and electrostatic field solvers. A goal is to study the efficacy of continuum Vlasov simulations in four phase-space dimensions for laser-plasma interactions. We have verified the code in examples such as the two-stream instability, the weak beam-plasma instability, Landau damping, electron plasma waves with electron trapping and nonlinear frequency shifts [2]^ extended from 1D to 2D propagation, and light wave propagation.^ We will report progress on code development, computational methods, and physics applications. This work was performed under the auspices of the U.S. DOE by LLNL under contract no. DE-AC52-07NA27344. This work was funded by the Lab. Dir. Res. and Dev. Prog. at LLNL under project tracking code 08-ERD-031. [1] J.W. Banks and J.A.F. Hittinger, to appear in IEEE Trans. Plas. Sci. (Sept., 2010). [2] G.J. Morales and T.M. O'Neil, Phys. Rev. Lett. 28,417 (1972); R. L. Dewar, Phys. Fluids 15,712 (1972).

  19. An industrial educational laboratory at Ducati Foundation: narrative approaches to mechanics based upon continuum physics

    Science.gov (United States)

    Corni, Federico; Fuchs, Hans U.; Savino, Giovanni

    2018-02-01

    This is a description of the conceptual foundations used for designing a novel learning environment for mechanics implemented as an Industrial Educational Laboratory - called Fisica in Moto (FiM) - at the Ducati Foundation in Bologna. In this paper, we will describe the motivation for and design of the conceptual approach to mechanics used in the lab - as such, the paper is theoretical in nature. The goal of FiM is to provide an approach to the teaching of mechanics based upon imaginative structures found in continuum physics suitable to engineering and science. We show how continuum physics creates models of mechanical phenomena by using momentum and angular momentum as primitive quantities. We analyse this approach in terms of cognitive linguistic concepts such as conceptual metaphor and narrative framing of macroscopic physical phenomena. The model discussed here has been used in the didactical design of the actual lab and raises questions for an investigation of student learning of mechanics in a narrative setting.

  20. A constitutive model of soft tissue: From nanoscale collagen to tissue continuum

    KAUST Repository

    Tang, Huang

    2009-04-08

    Soft collagenous tissue features many hierarchies of structure, starting from tropocollagen molecules that form fibrils, and proceeding to a bundle of fibrils that form fibers. Here we report the development of an atomistically informed continuum model of collagenous tissue. Results from full atomistic and molecular modeling are linked with a continuum theory of a fiber-reinforced composite, handshaking the fibril scale to the fiber and continuum scale in a hierarchical multi-scale simulation approach. Our model enables us to study the continuum-level response of the tissue as a function of cross-link density, making a link between nanoscale collagen features and material properties at larger tissue scales. The results illustrate a strong dependence of the continuum response as a function of nanoscopic structural features, providing evidence for the notion that the molecular basis for protein materials is important in defining their larger-scale mechanical properties. © 2009 Biomedical Engineering Society.

  1. Prediction of Osmotic Pressure of Ionic Liquids Inside a Nanoslit by MD Simulation and Continuum Approach

    Science.gov (United States)

    Moon, Gi Jong; Yang, Yu Dong; Oh, Jung Min; Kang, In Seok

    2017-11-01

    Osmotic pressure plays an important role in the processes of charging and discharging of lithium batteries. In this work, osmotic pressure of the ionic liquids confined inside a nanoslit is calculated by using both MD simulation and continuum approach. In the case of MD simulation, an ionic liquid is modeled as singly charged spheres with a short-ranged repulsive Lennard-Jones potential. The radii of the spheres are 0.5nm, reflecting the symmetry of ion sizes for simplicity. The simulation box size is 11nm×11nm×7.5nm with 1050 ion pairs. The concentration of ionic liquid is about 1.922mol/L, and the total charge on an individual wall varies from +/-60e(7.944 μm/cm2) to +/-600e(79.44 μm/cm2) . In the case of continuum approach, we classify the problems according to the correlation length and steric factor, and considered the four separate cases: 1) zero correlation length and zero steric factor, 2) zero correlation length and non-zero steric factor, 3) non-zero correlation length and zero steric factor, and 4) non-zero correlation and non-zero steric factor. Better understanding of the osmotic pressure of ionic liquids confined inside a nanoslit can be achieved by comparing the results of MD simulation and continuum approach. This research was supported by the National Research Foundation of Korea (NRF) Grant funded by the Korea government (MSIP: Ministry of Science, ICT & Future Planning) (No. 2017R1D1A1B05035211).

  2. Anisotropic creep damage in the framework of continuum damage mechanics

    International Nuclear Information System (INIS)

    Caboche, J.L.

    1983-01-01

    For some years, various works have shown the possibility of applying continuum mechanics to model the evolution of the damage variable, initially introduced by Kachanov. Of interest here are the complex problems posed by the anisotropy which affects both the elastic behaviour and the viscoplastic one, and also the rupture phenomenon. The main concepts of the Continuum Damage Mechanics are briefly reviewed together with some classical ways to introduce anisotropy of damage in the particular case of proportional loadings. Based on previous works, two generalizations are presented and discussed, which use different kinds of tensors to describe the anisotropy of creep damage: - The first one, by Murakami and Ohno introduces a second rank damage tensor and a net stress tensor through a net area definition. The effective stress-strain behaviour is then obtained by a fourth rank tensor. - The second theory, by the author, uses one effective stress tensor only, defined in terms of the macroscopic strain behaviour, through a fourth-order non-symmetrical damage tensor. The two theories are compared at several levels: difference and similarities are pointed out for the damage evolution during tensile creep as well as for anisotropy effects. The possibilities are discussed and compared on the basis of some existing experimental results, which leads to a partial validation of the two approaches. (orig.)

  3. Continuum damage mechanics analysis of crack tip zone

    International Nuclear Information System (INIS)

    Yinchu, L.; Jianping, Z.

    1989-01-01

    The crack tip field and its intensity factor play an important role in fracture mechanics. Generally, the damage such as microcracks, microvoids etc. will initiate and grow in materials as the cracked body is subjected to external loadings, especially in the crack tip zone. The damage evolution will load to the crack tip damage field and the change of the stress, strain and displacement fields of cracks tip zone. In this paper, on the basis of continuum damage mechanics, the authors have derived the equations which the crack tip field and its intensity factor must satisfy in a loading process, calculated the angle distribution curves of stress, strain and displacement fields in a crack tip zone and have compared them with the corresponding curves of HRR field and linear elastic field in undamaged materials. The equations of crack tip field intensity factors have been solved and its solutions give the variation of the field intensity factors with the loading parameter

  4. Hybrid continuum-coarse-grained modeling of erythrocytes

    Science.gov (United States)

    Lyu, Jinming; Chen, Paul G.; Boedec, Gwenn; Leonetti, Marc; Jaeger, Marc

    2018-06-01

    The red blood cell (RBC) membrane is a composite structure, consisting of a phospholipid bilayer and an underlying membrane-associated cytoskeleton. Both continuum and particle-based coarse-grained RBC models make use of a set of vertices connected by edges to represent the RBC membrane, which can be seen as a triangular surface mesh for the former and a spring network for the latter. Here, we present a modeling approach combining an existing continuum vesicle model with a coarse-grained model for the cytoskeleton. Compared to other two-component approaches, our method relies on only one mesh, representing the cytoskeleton, whose velocity in the tangential direction of the membrane may be different from that of the lipid bilayer. The finitely extensible nonlinear elastic (FENE) spring force law in combination with a repulsive force defined as a power function (POW), called FENE-POW, is used to describe the elastic properties of the RBC membrane. The mechanical interaction between the lipid bilayer and the cytoskeleton is explicitly computed and incorporated into the vesicle model. Our model includes the fundamental mechanical properties of the RBC membrane, namely fluidity and bending rigidity of the lipid bilayer, and shear elasticity of the cytoskeleton while maintaining surface-area and volume conservation constraint. We present three simulation examples to demonstrate the effectiveness of this hybrid continuum-coarse-grained model for the study of RBCs in fluid flows.

  5. Towards mechanism-based simulation of impact damage using exascale computing

    Science.gov (United States)

    Shterenlikht, Anton; Margetts, Lee; McDonald, Samuel; Bourne, Neil K.

    2017-01-01

    Over the past 60 years, the finite element method has been very successful in modelling deformation in engineering structures. However the method requires the definition of constitutive models that represent the response of the material to applied loads. There are two issues. Firstly, the models are often difficult to define. Secondly, there is often no physical connection between the models and the mechanisms that accommodate deformation. In this paper, we present a potentially disruptive two-level strategy which couples the finite element method at the macroscale with cellular automata at the mesoscale. The cellular automata are used to simulate mechanisms, such as crack propagation. The stress-strain relationship emerges as a continuum mechanics scale interpretation of changes at the micro- and meso-scales. Iterative two-way updating between the cellular automata and finite elements drives the simulation forward as the material undergoes progressive damage at high strain rates. The strategy is particularly attractive on large-scale computing platforms as both methods scale well on tens of thousands of CPUs.

  6. On the Nature of Off-limb Flare Continuum Sources Detected by SDO /HMI

    Energy Technology Data Exchange (ETDEWEB)

    Heinzel, P.; Kašparová, J. [Astronomical Institute, Czech Academy of Sciences, 25165 Ondřejov (Czech Republic); Kleint, L.; Krucker, S., E-mail: pheinzel@asu.cas.cz [University of Applied Sciences and Arts Northwestern Switzerland, Bahnhofstrasse 6, 5210 Windisch (Switzerland)

    2017-09-20

    The Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory has provided unique observations of off-limb flare emission. White-light continuum enhancements were detected in the “continuum” channel of the Fe 6173 Å line during the impulsive phase of the observed flares. In this paper we aim to determine which radiation mechanism is responsible for such enhancement being seen above the limb, at chromospheric heights around or below 1000 km. Using a simple analytical approach, we compare two candidate mechanisms, the hydrogen recombination continuum (Paschen) and the Thomson continuum due to scattering of disk radiation on flare electrons. Both mechanisms depend on the electron density, which is typically enhanced during the impulsive phase of a flare as the result of collisional ionization (both thermal and also non-thermal due to electron beams). We conclude that for electron densities higher than 10{sup 12} cm{sup −3}, the Paschen recombination continuum significantly dominates the Thomson scattering continuum and there is some contribution from the hydrogen free–free emission. This is further supported by detailed radiation-hydrodynamical (RHD) simulations of the flare chromosphere heated by the electron beams. We use the RHD code FLARIX to compute the temporal evolution of the flare-heating in a semi-circular loop. The synthesized continuum structure above the limb resembles the off-limb flare structures detected by HMI, namely their height above the limb, as well as the radiation intensity. These results are consistent with recent findings related to hydrogen Balmer continuum enhancements, which were clearly detected in disk flares by the IRIS near-ultraviolet spectrometer.

  7. A continuum mechanics-based musculo-mechanical model for esophageal transport

    Science.gov (United States)

    Kou, Wenjun; Griffith, Boyce E.; Pandolfino, John E.; Kahrilas, Peter J.; Patankar, Neelesh A.

    2017-11-01

    In this work, we extend our previous esophageal transport model using an immersed boundary (IB) method with discrete fiber-based structural model, to one using a continuum mechanics-based model that is approximated based on finite elements (IB-FE). To deal with the leakage of flow when the Lagrangian mesh becomes coarser than the fluid mesh, we employ adaptive interaction quadrature points to deal with Lagrangian-Eulerian interaction equations based on a previous work (Griffith and Luo [1]). In particular, we introduce a new anisotropic adaptive interaction quadrature rule. The new rule permits us to vary the interaction quadrature points not only at each time-step and element but also at different orientations per element. This helps to avoid the leakage issue without sacrificing the computational efficiency and accuracy in dealing with the interaction equations. For the material model, we extend our previous fiber-based model to a continuum-based model. We present formulations for general fiber-reinforced material models in the IB-FE framework. The new material model can handle non-linear elasticity and fiber-matrix interactions, and thus permits us to consider more realistic material behavior of biological tissues. To validate our method, we first study a case in which a three-dimensional short tube is dilated. Results on the pressure-displacement relationship and the stress distribution matches very well with those obtained from the implicit FE method. We remark that in our IB-FE case, the three-dimensional tube undergoes a very large deformation and the Lagrangian mesh-size becomes about 6 times of Eulerian mesh-size in the circumferential orientation. To validate the performance of the method in handling fiber-matrix material models, we perform a second study on dilating a long fiber-reinforced tube. Errors are small when we compare numerical solutions with analytical solutions. The technique is then applied to the problem of esophageal transport. We use two

  8. Numerical simulations and analysis for the Aespoe pillar stability experiment. Part 1. Continuum based approaches using finite element method and comparison with other analysis model

    International Nuclear Information System (INIS)

    Chijimatsu, Masakazu; Koyama, Tomofumi; Shimizu, Hiroyuki; Nakama, Shigeo; Fujita, Tomoo

    2013-01-01

    DECOVALEX-2011 is an international cooperation project for enhancing the numerical models of radioactive waste repositories. In DECOVALEX-2011 project, the failure mechanism during excavation and heating processes observed in the Aespoe pillar stability experiment, which was carried out at the Aespoe Hard Rock Laboratory by the Swedish Nuclear Fuel and Waste Management Company, were simulated using Finite Element Method. When the calibrated parameters were used, simulation results agree qualitatively well with the experimental results. Therefore, it can be said that the spalling phenomenon is expressible even by the application with the continuum model by the use of the suitable parameters. (author)

  9. RENEWAL OF BASIC LAWS AND PRINCIPLES FOR POLAR CONTINUUM THEORIES (Ⅱ)-MICROMORPHIC CONTINUUM THEORY AND COUPLE STRESS THEORY

    Institute of Scientific and Technical Information of China (English)

    戴天民

    2003-01-01

    The purpose is to reestablish the balance laws of momentum, angular momentumand energy and to derive the corresponding local and nonlocal balance equations formicromorphic continuum mechanics and couple stress theory. The desired results formicromorphic continuum mechanics and couple stress theory are naturally obtained via directtransitions and reductions from the coupled conservation law of energy for micropolarcontinuum theory, respectively. The basic balance laws and equation s for micromorphiccontinuum mechanics and couple stress theory are constituted by combining these resultsderived here and the traditional conservation laws and equations of mass and microinertiaand the entropy inequality. The incomplete degrees of the former related continuum theoriesare clarified. Finally, some special cases are conveniently derived.

  10. Multiscale methods coupling atomistic and continuum mechanics: analysis of a simple case

    OpenAIRE

    Blanc , Xavier; Le Bris , Claude; Legoll , Frédéric

    2007-01-01

    International audience; The description and computation of fine scale localized phenomena arising in a material (during nanoindentation, for instance) is a challenging problem that has given birth to many multiscale methods. In this work, we propose an analysis of a simple one-dimensional method that couples two scales, the atomistic one and the continuum mechanics one. The method includes an adaptive criterion in order to split the computational domain into two subdomains, that are described...

  11. Development of Advanced Continuum Models that Incorporate Nanomechanical Deformation into Engineering Analysis.

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, Jonathan A.; Jones, Reese E.; Templeton, Jeremy Alan; McDowell, David L.; Mayeur, Jason R.; Tucker, Garritt J.; Bammann, Douglas J.; Gao, Huajian

    2008-09-01

    Materials with characteristic structures at nanoscale sizes exhibit significantly different mechani-cal responses from those predicted by conventional, macroscopic continuum theory. For example,nanocrystalline metals display an inverse Hall-Petch effect whereby the strength of the materialdecreases with decreasing grain size. The origin of this effect is believed to be a change in defor-mation mechanisms from dislocation motion across grains and pileup at grain boundaries at mi-croscopic grain sizes to rotation of grains and deformation within grain boundary interface regionsfor nanostructured materials. These rotational defects are represented by the mathematical conceptof disclinations. The ability to capture these effects within continuum theory, thereby connectingnanoscale materials phenomena and macroscale behavior, has eluded the research community.The goal of our project was to develop a consistent theory to model both the evolution ofdisclinations and their kinetics. Additionally, we sought to develop approaches to extract contin-uum mechanical information from nanoscale structure to verify any developed continuum theorythat includes dislocation and disclination behavior. These approaches yield engineering-scale ex-pressions to quantify elastic and inelastic deformation in all varieties of materials, even those thatpossess highly directional bonding within their molecular structures such as liquid crystals, cova-lent ceramics, polymers and biological materials. This level of accuracy is critical for engineeringdesign and thermo-mechanical analysis is performed in micro- and nanosystems. The researchproposed here innovates on how these nanoscale deformation mechanisms should be incorporatedinto a continuum mechanical formulation, and provides the foundation upon which to develop ameans for predicting the performance of advanced engineering materials.4 AcknowledgmentThe authors acknowledge helpful discussions with Farid F. Abraham, Youping Chen, Terry J

  12. Numerical simulation of freshwater/seawater interaction in a dual-permeability karst system with conduits: the development of discrete-continuum VDFST-CFP model

    Science.gov (United States)

    Xu, Zexuan; Hu, Bill

    2016-04-01

    Dual-permeability karst aquifers of porous media and conduit networks with significant different hydrological characteristics are widely distributed in the world. Discrete-continuum numerical models, such as MODFLOW-CFP and CFPv2, have been verified as appropriate approaches to simulate groundwater flow and solute transport in numerical modeling of karst hydrogeology. On the other hand, seawater intrusion associated with fresh groundwater resources contamination has been observed and investigated in numbers of coastal aquifers, especially under conditions of sea level rise. Density-dependent numerical models including SEAWAT are able to quantitatively evaluate the seawater/freshwater interaction processes. A numerical model of variable-density flow and solute transport - conduit flow process (VDFST-CFP) is developed to provide a better description of seawater intrusion and submarine groundwater discharge in a coastal karst aquifer with conduits. The coupling discrete-continuum VDFST-CFP model applies Darcy-Weisbach equation to simulate non-laminar groundwater flow in the conduit system in which is conceptualized and discretized as pipes, while Darcy equation is still used in continuum porous media. Density-dependent groundwater flow and solute transport equations with appropriate density terms in both conduit and porous media systems are derived and numerically solved using standard finite difference method with an implicit iteration procedure. Synthetic horizontal and vertical benchmarks are created to validate the newly developed VDFST-CFP model by comparing with other numerical models such as variable density SEAWAT, couplings of constant density groundwater flow and solute transport MODFLOW/MT3DMS and discrete-continuum CFPv2/UMT3D models. VDFST-CFP model improves the simulation of density dependent seawater/freshwater mixing processes and exchanges between conduit and matrix. Continuum numerical models greatly overestimated the flow rate under turbulent flow

  13. FE Analysis of Rock with Hydraulic-Mechanical Coupling Based on Continuum Damage Evolution

    Directory of Open Access Journals (Sweden)

    Yongliang Wang

    2016-01-01

    Full Text Available A numerical finite element (FE analysis technology is presented for efficient and reliable solutions of rock with hydraulic-mechanical (HM coupling, researching the seepage characteristics and simulating the damage evolution of rock. To be in accord with the actual situation, the rock is naturally viewed as heterogeneous material, in which Young’s modulus, permeability, and strength property obey the typical Weibull distribution function. The classic Biot constitutive relation for rock as porous medium is introduced to establish a set of equations coupling with elastic solid deformation and seepage flow. The rock is subsequently developed into a novel conceptual and practical model considering the damage evolution of Young’s modulus and permeability, in which comprehensive utilization of several other auxiliary technologies, for example, the Drucker-Prager strength criterion, the statistical strength theory, and the continuum damage evolution, yields the damage variable calculating technology. To this end, an effective and reliable numerical FE analysis strategy is established. Numerical examples are given to show that the proposed method can establish heterogeneous rock model and be suitable for different load conditions and furthermore to demonstrate the effectiveness and reliability in the seepage and damage characteristics analysis for rock.

  14. Using Continuum Damage Mechanics to Simulate Iceberg Calving from Tidewater Outlet Glaciers

    Science.gov (United States)

    Mercenier, R.; Lüthi, M.; Vieli, A.

    2017-12-01

    Many ocean terminating glaciers in the Arctic are currently undergoingrapid retreat, thinning and strong accelerations in flow. The processof iceberg calving plays a crucial role for the related dynamical masslosses and occurs when the stresses at the calving front exceed thefracture strength of ice, driving the propagation of cracks andeventually leading to the detachment of ice blocks from the glacierfront. However, the understanding of the processes involved in icebergcalving as well as the capability of flow models to represent thecalving mechanism remain limited.Here, we use a time-dependent two-dimensional finite-element flowmodel coupled to a damage model to simulate the break-off of ice atthe front of idealized tidewater outlet glaciers. The flow modelcomputes flow velocities and the resulting stresses, which are in turnused to calculate the evolution of the glacier geometry anddamage. Damage is defined as a change of rheological properties, e.g.viscosity, due to increasing material degradation. Elements of ice areremoved when the damage variable reaches a critical threshold. Theeffects of material properties and of geometrical parameters such aswater depth, ice thickness and submarine frontal melting on thesimulated calving rates are explored through systematic sensitivityanalyses.The coupled ice flow/damage model allows for successful reproductionof calving front geometries typically observed for different waterdepths. We further use detailed observations from real glaciergeometries to better constrain the model parameters. Theproposed model approach should be applicable to simulate icebergcalving on arbitrary glaciers, and thus be used to analyse theevolution of tidewater glacier variations from the past to the future.

  15. Continuum Damage Mechanics Models for the Analysis of Progressive Failure in Open-Hole Tension Laminates

    Science.gov (United States)

    Song, Kyonchan; Li, Yingyong; Rose, Cheryl A.

    2011-01-01

    The performance of a state-of-the-art continuum damage mechanics model for interlaminar damage, coupled with a cohesive zone model for delamination is examined for failure prediction of quasi-isotropic open-hole tension laminates. Limitations of continuum representations of intra-ply damage and the effect of mesh orientation on the analysis predictions are discussed. It is shown that accurate prediction of matrix crack paths and stress redistribution after cracking requires a mesh aligned with the fiber orientation. Based on these results, an aligned mesh is proposed for analysis of the open-hole tension specimens consisting of different meshes within the individual plies, such that the element edges are aligned with the ply fiber direction. The modeling approach is assessed by comparison of analysis predictions to experimental data for specimen configurations in which failure is dominated by complex interactions between matrix cracks and delaminations. It is shown that the different failure mechanisms observed in the tests are well predicted. In addition, the modeling approach is demonstrated to predict proper trends in the effect of scaling on strength and failure mechanisms of quasi-isotropic open-hole tension laminates.

  16. Comparison of single and dual continuum representations of faults and fractures for simulating groundwater flow and solute transport in the Meuse/Haute-Marne aquifer system

    International Nuclear Information System (INIS)

    McLaren, R.; Sudicky, E.; Therrien, R.; Benabderrahmane, H.

    2010-01-01

    Document available in extended abstract form only. The Paris Basin system covers approximately 200 000 km 2 and consists of 27 aquiferous and semipermeable (aquitard) hydrogeological units of Trias to Quaternary age that are intersected by 80 regional faults. The Meuse/Haute-Marne site is located in the eastern part of the Paris Basin and covers approximately 250 km 2 . Within the sector, the Callovo-Oxfordian clay formation is a potential host for the French high and intermediate level and long lived radioactive waste. It is located at a mean depth of 500 m and has a minimum thickness of 130 m and very low hydraulic conductivity, on the order of 10-14 m/s. The Callovo-Oxfordian is confined between the overlying Oxfordian aquifer and the underlying Dogger aquifer. Both the Oxfordian and Dogger are limestone aquifers characterized locally by macro-pores, regional faults that oriented along the N40 deg. E direction (the Gondrecourt and Joinville faults) and the N150 deg. E direction (the Marne and Poissons faults), as well as diffuse fracture zones located south west of the Meuse/Haute-Marne Repository site. To support site investigation of the Meuse/Haute-Marne underground repository, a single continuum multi-scale hydrogeological model of the Paris Basin and the Meuse/Haute-Marne sector has been developed. The model represents 27 hydrogeological units at the scale of the Paris Basin, and it is refined at the scale of the sector to represent 27 different layers that range in age from the Trias to the Portlandian. The model has been calibrated to observed hydraulic heads by varying the hydraulic conductivity of the individual layers, using a single continuum approach. To investigate the impact of treating the two confining layers for the clay formation, the Oxfordian and Dogger aquifers, as single continua with equivalent hydraulic properties for the combined fracture and matrix system, additional simulations have been conducted with either a dual continuum or

  17. Development of a Continuum Damage Mechanics Material Model of a Graphite-Kevlar(Registered Trademark) Hybrid Fabric for Simulating the Impact Response of Energy Absorbing Kevlar(Registered Trademark) Hybrid Fabric for Simulating the Impact Response of Energy Absorbing

    Science.gov (United States)

    Jackson, Karen E.; Fasanella, Edwin L.; Littell, Justin D.

    2017-01-01

    This paper describes the development of input properties for a continuum damage mechanics based material model, Mat 58, within LS-DYNA(Registered Trademark) to simulate the response of a graphite-Kevlar(Registered Trademark) hybrid plain weave fabric. A limited set of material characterization tests were performed on the hybrid graphite-Kevlar(Registered Trademark) fabric. Simple finite element models were executed in LS-DYNA(Registered Trademark) to simulate the material characterization tests and to verify the Mat 58 material model. Once verified, the Mat 58 model was used in finite element models of two composite energy absorbers: a conical-shaped design, designated the "conusoid," fabricated of four layers of hybrid graphite-Kevlar(Registered Trademark) fabric; and, a sinusoidal-shaped foam sandwich design, designated the "sinusoid," fabricated of the same hybrid fabric face sheets with a foam core. Dynamic crush tests were performed on components of the two energy absorbers, which were designed to limit average vertical accelerations to 25- to 40-g, to minimize peak crush loads, and to generate relatively long crush stroke values under dynamic loading conditions. Finite element models of the two energy absorbers utilized the Mat 58 model that had been verified through material characterization testing. Excellent predictions of the dynamic crushing response were obtained.

  18. The application of the mesh-free method in the numerical simulations of the higher-order continuum structures

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yuzhou, E-mail: yuzhousun@126.com; Chen, Gensheng; Li, Dongxia [School of Civil Engineering and Architecture, Zhongyuan University of Technology, Zhengzhou (China)

    2016-06-08

    This paper attempts to study the application of mesh-free method in the numerical simulations of the higher-order continuum structures. A high-order bending beam considers the effect of the third-order derivative of deflections, and can be viewed as a one-dimensional higher-order continuum structure. The moving least-squares method is used to construct the shape function with the high-order continuum property, the curvature and the third-order derivative of deflections are directly interpolated with nodal variables and the second- and third-order derivative of the shape function, and the mesh-free computational scheme is establish for beams. The coupled stress theory is introduced to describe the special constitutive response of the layered rock mass in which the bending effect of thin layer is considered. The strain and the curvature are directly interpolated with the nodal variables, and the mesh-free method is established for the layered rock mass. The good computational efficiency is achieved based on the developed mesh-free method, and some key issues are discussed.

  19. Continuum mechanics through the ages from the renaissance to the twentieth century : from hydraulics to plasticity

    CERN Document Server

    Maugin, Gérard A

    2016-01-01

    Mixing scientific, historic and socio-economic vision, this unique book complements two previously published volumes on the history of continuum mechanics from this distinguished author. In this volume, Gérard A. Maugin looks at the period from the renaissance to the twentieth century and he includes an appraisal of the ever enduring competition between molecular and continuum modelling views. Chapters trace early works in hydraulics and fluid mechanics not covered in the other volumes and the author investigates experimental approaches, essentially before the introduction of a true concept of stress tensor. The treatment of such topics as the viscoelasticity of solids and plasticity, fracture theory, and the role of geometry as a cornerstone of the field, are all explored. Readers will find a kind of socio-historical appraisal of the seminal contributions by our direct masters in the second half of the twentieth century. The analysis of the teaching and research texts by Duhem, Poincaré and Hilbert on cont...

  20. Continuum Navier-Stokes modelling of water ow past fullerene molecules

    DEFF Research Database (Denmark)

    Walther, J. H.; Popadic, A.; Koumoutsakos, P.

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...

  1. Continuum Navier-Stokes modelling of water flow past fullerene molecules

    DEFF Research Database (Denmark)

    Walther, J. H.; Popadic, A.; Koumoutsakos, P.

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...

  2. Performance test of multicomponent quantum mechanical calculation with polarizable continuum model for proton chemical shift.

    Science.gov (United States)

    Kanematsu, Yusuke; Tachikawa, Masanori

    2015-05-21

    Multicomponent quantum mechanical (MC_QM) calculations with polarizable continuum model (PCM) have been tested against liquid (1)H NMR chemical shifts for a test set of 80 molecules. Improvement from conventional quantum mechanical calculations was achieved for MC_QM calculations. The advantage of the multicomponent scheme could be attributed to the geometrical change from the equilibrium geometry by the incorporation of the hydrogen nuclear quantum effect, while that of PCM can be attributed to the change of the electronic structure according to the polarization by solvent effects.

  3. Connecting grain-scale physics to macroscopic granular flow behavior using discrete contact-dynamics simulations, centrifuge experiments, and continuum modeling

    Science.gov (United States)

    Reitz, Meredith; Stark, Colin; Hung, Chi-Yao; Smith, Breannan; Grinspin, Eitan; Capart, Herve; Li, Liming; Crone, Timothy; Hsu, Leslie; Ling, Hoe

    2014-05-01

    A complete theoretical understanding of geophysical granular flow is essential to the reliable assessment of landslide and debris flow hazard and for the design of mitigation strategies, but several key challenges remain. Perhaps the most basic is a general treatment of the processes of internal energy dissipation, which dictate the runout velocity and the shape and scale of the affected area. Currently, dissipation is best described by macroscopic, empirical friction coefficients only indirectly related to the grain-scale physics. Another challenge is describing the forces exerted at the boundaries of the flow, which dictate the entrainment of further debris and the erosion of cohesive surfaces. While the granular effects on these boundary forces have been shown to be large compared to predictions from continuum approximations, the link between granular effects and erosion or entrainment rates has not been settled. Here we present preliminary results of a multi-disciplinary study aimed at improving our understanding of granular flow energy dissipation and boundary forces, through an effort to connect grain-scale physics to macroscopic behaviors. Insights into grain-scale force distributions and energy dissipation mechanisms are derived from discrete contact-dynamics simulations. Macroscopic erosion and flow behaviors are documented from a series of granular flow experiments, in which a rotating drum half-filled with grains is placed within a centrifuge payload, in order to drive effective gravity levels up to ~100g and approach the forces present in natural systems. A continuum equation is used to characterize the flowing layer depth and velocity resulting from the force balance between the down-slope pull of gravity and the friction at the walls. In this presentation we will focus on the effect of granular-specific physics such as force chain networks and grain-grain collisions, derived from the contact dynamics simulations. We will describe our efforts to

  4. Moving contact lines: linking molecular dynamics and continuum-scale modelling.

    Science.gov (United States)

    Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

    2018-05-04

    Despite decades of research, the modelling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily-life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide the link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which govern the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modelling, and highlight the opportunities for future developments in this area.

  5. Determination of strain concentration by microfluorescent densitometry of X-ray topography: a bridge between microfracture and continuum mechanics

    International Nuclear Information System (INIS)

    Kalman, Z.H.; Chaudhuri, J.; Weng, G.J.; Weissmann, S.

    1980-01-01

    The strain distribution in the vicinity of the notches of a double-notched, elastically bent silicon crystal was determined by measuring the diffracted X-ray intensities. The measurements were carried out on traverse-oscillation topographs of a crystal section extending through both notches. Strain distributions were determined by measuring the local densities of silver deposits (measurements of 'opacities') with a scanning electron microscope. It was shown that both the density range and spatial resolution of X-ray densitometry were larger by an order of magnitude than those of optical densitometry. The strain concentration factors associated with the notches were measured experimentally and calculated by continuum mechanics. The results were in satisfactory agreement. Also, the experimentally found rise of strains, to a maximum in the critical area adjacent to the notch root, followed the trend predicted by continuum mechanics. (Auth.)

  6. 3D Fluid-Structure Interaction Simulation of Aortic Valves Using a Unified Continuum ALE FEM Model

    Directory of Open Access Journals (Sweden)

    Jeannette H. Spühler

    2018-04-01

    Full Text Available Due to advances in medical imaging, computational fluid dynamics algorithms and high performance computing, computer simulation is developing into an important tool for understanding the relationship between cardiovascular diseases and intraventricular blood flow. The field of cardiac flow simulation is challenging and highly interdisciplinary. We apply a computational framework for automated solutions of partial differential equations using Finite Element Methods where any mathematical description directly can be translated to code. This allows us to develop a cardiac model where specific properties of the heart such as fluid-structure interaction of the aortic valve can be added in a modular way without extensive efforts. In previous work, we simulated the blood flow in the left ventricle of the heart. In this paper, we extend this model by placing prototypes of both a native and a mechanical aortic valve in the outflow region of the left ventricle. Numerical simulation of the blood flow in the vicinity of the valve offers the possibility to improve the treatment of aortic valve diseases as aortic stenosis (narrowing of the valve opening or regurgitation (leaking and to optimize the design of prosthetic heart valves in a controlled and specific way. The fluid-structure interaction and contact problem are formulated in a unified continuum model using the conservation laws for mass and momentum and a phase function. The discretization is based on an Arbitrary Lagrangian-Eulerian space-time finite element method with streamline diffusion stabilization, and it is implemented in the open source software Unicorn which shows near optimal scaling up to thousands of cores. Computational results are presented to demonstrate the capability of our framework.

  7. 3D Fluid-Structure Interaction Simulation of Aortic Valves Using a Unified Continuum ALE FEM Model.

    Science.gov (United States)

    Spühler, Jeannette H; Jansson, Johan; Jansson, Niclas; Hoffman, Johan

    2018-01-01

    Due to advances in medical imaging, computational fluid dynamics algorithms and high performance computing, computer simulation is developing into an important tool for understanding the relationship between cardiovascular diseases and intraventricular blood flow. The field of cardiac flow simulation is challenging and highly interdisciplinary. We apply a computational framework for automated solutions of partial differential equations using Finite Element Methods where any mathematical description directly can be translated to code. This allows us to develop a cardiac model where specific properties of the heart such as fluid-structure interaction of the aortic valve can be added in a modular way without extensive efforts. In previous work, we simulated the blood flow in the left ventricle of the heart. In this paper, we extend this model by placing prototypes of both a native and a mechanical aortic valve in the outflow region of the left ventricle. Numerical simulation of the blood flow in the vicinity of the valve offers the possibility to improve the treatment of aortic valve diseases as aortic stenosis (narrowing of the valve opening) or regurgitation (leaking) and to optimize the design of prosthetic heart valves in a controlled and specific way. The fluid-structure interaction and contact problem are formulated in a unified continuum model using the conservation laws for mass and momentum and a phase function. The discretization is based on an Arbitrary Lagrangian-Eulerian space-time finite element method with streamline diffusion stabilization, and it is implemented in the open source software Unicorn which shows near optimal scaling up to thousands of cores. Computational results are presented to demonstrate the capability of our framework.

  8. A New Approach to the Modeling and Analysis of Fracture through Extension of Continuum Mechanics to the Nanoscale

    KAUST Repository

    Sendova, T.; Walton, J. R.

    2010-01-01

    In this paper we focus on the analysis of the partial differential equations arising from a new approach to modeling brittle fracture based on an extension of continuum mechanics to the nanoscale. It is shown that ascribing constant surface tension

  9. Surface effects in solid mechanics models, simulations and applications

    CERN Document Server

    Altenbach, Holm

    2013-01-01

    This book reviews current understanding, and future trends, of surface effects in solid mechanics. Covers elasticity, plasticity and viscoelasticity, modeling based on continuum theories and molecular modeling and applications of different modeling approaches.

  10. Transient behavior of interface state continuum at InP insulator-semiconductor interface

    International Nuclear Information System (INIS)

    Hasegawa, H.; Masuda, H.; He, L.; Luo, J.K.; Sawada, T.; Ohno, H.

    1987-01-01

    To clarify the drain current drift mechanism in InP MISFETs, an isothermal capacitance transient spectroscopy (ICTS) study of the interface state continuum is made on the anodic Al 2 O 3 /native oxide/ InP MIS system. Capture behavior is temperature-independent, non-exponential and extremely slow, whereas emission behavior is temperature- and bias- dependent, and is much faster. The observed behavior is explained quantitatively by the disorder induced gap state (DIGS) model, where states are distributed both in energy and in space. By comparing the transient behavior of interface states with the observed drift behavior of MISFETs, it is concluded that the electron capture by the DIGS continuum is responsible for the drain current drift of MISFETs. This led to a complete computer simulation of the observed current drift behavior

  11. Generalized Continuum: from Voigt to the Modeling of Quasi-Brittle Materials

    Directory of Open Access Journals (Sweden)

    Jamile Salim Fuina

    2010-12-01

    Full Text Available This article discusses the use of the generalized continuum theories to incorporate the effects of the microstructure in the nonlinear finite element analysis of quasi-brittle materials and, thus, to solve mesh dependency problems. A description of the problem called numerically induced strain localization, often found in Finite Element Method material non-linear analysis, is presented. A brief historic about the Generalized Continuum Mechanics based models is presented, since the initial work of Voigt (1887 until the more recent studies. By analyzing these models, it is observed that the Cosserat and microstretch approaches are particular cases of a general formulation that describes the micromorphic continuum. After reporting attempts to incorporate the material microstructure in Classical Continuum Mechanics based models, the article shows the recent tendency of doing it according to assumptions of the Generalized Continuum Mechanics. Finally, it presents numerical results which enable to characterize this tendency as a promising way to solve the problem.

  12. Atomistic simulation and continuum modeling of graphene nanoribbons under uniaxial tension

    International Nuclear Information System (INIS)

    Lu, Qiang; Gao, Wei; Huang, Rui

    2011-01-01

    Atomistic simulations are performed to study the nonlinear mechanical behavior of graphene nanoribbons under quasistatic uniaxial tension, emphasizing the effects of edge structures (armchair and zigzag, without and with hydrogen passivation) on elastic modulus and fracture strength. The numerical results are analyzed within a theoretical model of thermodynamics, which enables determination of the bulk strain energy density, the edge energy density and the hydrogen adsorption energy density as nonlinear functions of the applied strain based on static molecular mechanics simulations. These functions can be used to describe mechanical behavior of graphene nanoribbons from the initial linear elasticity to fracture. It is found that the initial Young's modulus of a graphene nanoribbon depends on the ribbon width and the edge chirality. Furthermore, it is found that the nominal strain to fracture is considerably lower for graphene nanoribbons with armchair edges than for ribbons with zigzag edges. Molecular dynamics simulations reveal two distinct fracture nucleation mechanisms: homogeneous nucleation for the zigzag-edged graphene nanoribbons and edge-controlled heterogeneous nucleation for the armchair-edged ribbons. The modeling and simulations in this study highlight the atomistic mechanisms for the nonlinear mechanical behavior of graphene nanoribbons with the edge effects, which is potentially important for developing integrated graphene-based devices

  13. A morphing strategy to couple non-local to local continuum mechanics

    KAUST Repository

    Lubineau, Gilles

    2012-06-01

    A method for coupling non-local continuum models with long-range central forces to local continuum models is proposed. First, a single unified model that encompasses both local and non-local continuum representations is introduced. This model can be purely non-local, purely local or a hybrid depending on the constitutive parameters. Then, the coupling between the non-local and local descriptions is performed through a transition (morphing) affecting only the constitutive parameters. An important feature is the definition of the morphing functions, which relies on energy equivalence. This approach is useful in large-scale modeling of materials that exhibit strong non-local effects. The computational cost can be reduced while maintaining a reasonable level of accuracy. Efficiency, robustness and basic properties of the approach are discussed using one- and two-dimensional examples. © 2012 Elsevier Ltd.

  14. A morphing strategy to couple non-local to local continuum mechanics

    KAUST Repository

    Lubineau, Gilles; Azdoud, Yan; Han, Fei; Rey, Christian C.; Askari, Abe H.

    2012-01-01

    A method for coupling non-local continuum models with long-range central forces to local continuum models is proposed. First, a single unified model that encompasses both local and non-local continuum representations is introduced. This model can be purely non-local, purely local or a hybrid depending on the constitutive parameters. Then, the coupling between the non-local and local descriptions is performed through a transition (morphing) affecting only the constitutive parameters. An important feature is the definition of the morphing functions, which relies on energy equivalence. This approach is useful in large-scale modeling of materials that exhibit strong non-local effects. The computational cost can be reduced while maintaining a reasonable level of accuracy. Efficiency, robustness and basic properties of the approach are discussed using one- and two-dimensional examples. © 2012 Elsevier Ltd.

  15. Continuum mechanical and computational aspects of phase field elasticity as applied to phase transitions and fracture. Final report: DE-FG02-97ER25318, June 1, 1997 - May 31, 2000

    Energy Technology Data Exchange (ETDEWEB)

    Fried, Eliot; Gurtin, Morton E.

    2001-04-20

    The central focus of the research carried out under this grant is the application of continuum mechanics to materials science, specifically to the macroscopic characterization of material behavior at small length scales. Specifically, research was carried out in the following general areas: dislocations in solids; point defects in liquid crystals; dynamic fracture; diffusional phase transitions in deformable solids; incoherent phase interfaces; phase field simulations of twinning and coarsening in solids; crystal plasticity; microforce theories for diffusion and recrystallization; granular flow.

  16. Continuum of active nuclei of galaxies

    International Nuclear Information System (INIS)

    Boisson, C.; Durret, F.

    1987-01-01

    Most of the luminosity of active galactic nuclei (NAG) is radiated in the form of a continuum extending from radio to X-ray energies. It is important to understand the origin of this continuum in order to explain the relative importance of thermal and non-thermal processes in the different classes of NAG. We present here the observational aspect. A detailed study of the mechanisms will be presented by J.L. Masnou [fr

  17. Biomedical implications from a morphoelastic continuum model for the simulation of contracture formation in skin grafts that cover excised burns

    NARCIS (Netherlands)

    Koppenol, D.C.; Vermolen, F.J.

    2017-01-01

    A continuum hypothesis-based model is developed for the simulation of the (long term) contraction of skin grafts that cover excised burns in order to obtain suggestions regarding the ideal length of splinting therapy and when to start with this therapy such that the therapy is effective

  18. Thermal conductivity prediction of nanoscale phononic crystal slabs using a hybrid lattice dynamics-continuum mechanics technique

    Directory of Open Access Journals (Sweden)

    Charles M. Reinke

    2011-12-01

    Full Text Available Recent work has demonstrated that nanostructuring of a semiconductor material to form a phononic crystal (PnC can significantly reduce its thermal conductivity. In this paper, we present a classical method that combines atomic-level information with the application of Bloch theory at the continuum level for the prediction of the thermal conductivity of finite-thickness PnCs with unit cells sized in the micron scale. Lattice dynamics calculations are done at the bulk material level, and the plane-wave expansion method is implemented at the macrosale PnC unit cell level. The combination of the lattice dynamics-based and continuum mechanics-based dispersion information is then used in the Callaway-Holland model to calculate the thermal transport properties of the PnC. We demonstrate that this hybrid approach provides both accurate and efficient predictions of the thermal conductivity.

  19. Neoclassical Simulation of Tokamak Plasmas using Continuum Gyrokinetc Code TEMPEST

    International Nuclear Information System (INIS)

    Xu, X Q

    2007-01-01

    We present gyrokinetic neoclassical simulations of tokamak plasmas with self-consistent electric field for the first time using a fully nonlinear (full-f) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five dimensional computational grid in phase space. The present implementation is a Method of Lines approach where the phase-space derivatives are discretized with finite differences and implicit backwards differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving gyrokinetic Poisson equation with self-consistent poloidal variation. With our 4D (ψ, θ, ε, μ) version of the TEMPEST code we compute radial particle and heat flux, the Geodesic-Acoustic Mode (GAM), and the development of neoclassical electric field, which we compare with neoclassical theory with a Lorentz collision model. The present work provides a numerical scheme and a new capability for self-consistently studying important aspects of neoclassical transport and rotations in toroidal magnetic fusion devices

  20. Morphing continuum theory for turbulence: Theory, computation, and visualization

    Science.gov (United States)

    Chen, James

    2017-10-01

    A high order morphing continuum theory (MCT) is introduced to model highly compressible turbulence. The theory is formulated under the rigorous framework of rational continuum mechanics. A set of linear constitutive equations and balance laws are deduced and presented from the Coleman-Noll procedure and Onsager's reciprocal relations. The governing equations are then arranged in conservation form and solved through the finite volume method with a second-order Lax-Friedrichs scheme for shock preservation. A numerical example of transonic flow over a three-dimensional bump is presented using MCT and the finite volume method. The comparison shows that MCT-based direct numerical simulation (DNS) provides a better prediction than Navier-Stokes (NS)-based DNS with less than 10% of the mesh number when compared with experiments. A MCT-based and frame-indifferent Q criterion is also derived to show the coherent eddy structure of the downstream turbulence in the numerical example. It should be emphasized that unlike the NS-based Q criterion, the MCT-based Q criterion is objective without the limitation of Galilean invariance.

  1. The morphing method as a flexible tool for adaptive local/non-local simulation of static fracture

    KAUST Repository

    Azdoud, Yan

    2014-04-19

    We introduce a framework that adapts local and non-local continuum models to simulate static fracture problems. Non-local models based on the peridynamic theory are promising for the simulation of fracture, as they allow discontinuities in the displacement field. However, they remain computationally expensive. As an alternative, we develop an adaptive coupling technique based on the morphing method to restrict the non-local model adaptively during the evolution of the fracture. The rest of the structure is described by local continuum mechanics. We conduct all simulations in three dimensions, using the relevant discretization scheme in each domain, i.e., the discontinuous Galerkin finite element method in the peridynamic domain and the continuous finite element method in the local continuum mechanics domain. © 2014 Springer-Verlag Berlin Heidelberg.

  2. Points-Based Safe Path Planning of Continuum Robots

    Directory of Open Access Journals (Sweden)

    Khuram Shahzad

    2015-07-01

    Full Text Available Continuum robots exhibit great potential in a number of challenging applications where traditional rigid link robots pose certain limitations, e.g., working in unstructured environments. In order to enable the usage of continuum robots in safety-critical applications, such as surgery and nuclear decontamination, it is extremely important to ensure a safe path for the robot's movement. Existing algorithms for continuum robot path planning have certain limitations that need to be addressed. These include the fact that none of the algorithms provide safety assurance parameters and control for path planning. They are computationally expensive, applicable to a specific type of continuum robots, and mostly they do not incorporate design and kinematics constraints. In this paper, we propose a points-based path planning (PoPP algorithm for continuum robots that computes the path by imposing safety constraints and improves upon the limitations of existing approaches. In the algorithm, we exploit the constant curvature-bending property of continuum robots in their path planning process. The algorithm is computationally efficient and provides a good tradeoff between accuracy and efficiency that can be implemented to enable the safety-critical application of continuum robots. This algorithm also provides information regarding path volume and flexibility in movement. Simulation results confirm that the algorithm possesses promising potential for all types of continuum robots (following the constant curvature-bending property. We believe that this effectively balances the desired safety and efficiency requirements.

  3. Experimental verification of a progressive damage model for composite laminates based on continuum damage mechanics. M.S. Thesis Final Report

    Science.gov (United States)

    Coats, Timothy William

    1994-01-01

    Progressive failure is a crucial concern when using laminated composites in structural design. Therefore the ability to model damage and predict the life of laminated composites is vital. The purpose of this research was to experimentally verify the application of the continuum damage model, a progressive failure theory utilizing continuum damage mechanics, to a toughened material system. Damage due to tension-tension fatigue was documented for the IM7/5260 composite laminates. Crack density and delamination surface area were used to calculate matrix cracking and delamination internal state variables, respectively, to predict stiffness loss. A damage dependent finite element code qualitatively predicted trends in transverse matrix cracking, axial splits and local stress-strain distributions for notched quasi-isotropic laminates. The predictions were similar to the experimental data and it was concluded that the continuum damage model provided a good prediction of stiffness loss while qualitatively predicting damage growth in notched laminates.

  4. CISM-IUTAM International Summer School on Continuum Mechanics in Environmental Sciences and Geophysics

    CERN Document Server

    1993-01-01

    Modern continuum mechanics is the topic of this book. After its introduction it will be applied to a few typical systems arising in the environmental sciences and in geophysics. In large lake/ocean dynamics peculiar effects of the rotation of the Earth will be analyzed in linear/nonlinear processes of a homogenous and inhomogenous water body. Strong thermomechanical coupling paired with nonlinear rheology affects the flow of large ice sheets (such as Antarctica and Greenland) and ice shelves. Its response to the climatic forcing in an environmental of greenhouse warming may significantly affect the life of future generations. The mechanical behavior of granular materials under quasistatic loadings requires non-classical mixture concepts and encounters generally complicated elastic-plastic-type constitutive behavior. Creeping flow of soils, consolidation processes and ground water flow are described by such theories. Rapid shearing flow of granular materials lead to constitutive relations for the stresses whic...

  5. Computational Method for Atomistic-Continuum Homogenization

    National Research Council Canada - National Science Library

    Chung, Peter

    2002-01-01

    The homogenization method is used as a framework for developing a multiscale system of equations involving atoms at zero temperature at the small scale and continuum mechanics at the very large scale...

  6. The effect of interface state continuum on the impedance spectroscopy of semiconductor heterojunctions

    International Nuclear Information System (INIS)

    Brus, V V

    2013-01-01

    A quantitative analysis of the impedance spectroscopy of semiconductor heterojunctions was carried out in the presence of interface state continuum at the heterojunction interface. A comparison of the impedance spectroscopy of semiconductor heterojunctions simulated in the context of the interface state continuum model with that simulated in the scope of the single-level state model was carried and possible misinterpretations were considered. The previously proposed approaches for the determination of the interface-state-related parameters and for the calculation of the actual barrier capacitance (the single-level state model) were modified in order to take into account the effect of interface state continuum. (paper)

  7. IUTAM-Symposium on The Generalized Cosserat Continuum and the Continuum Theory of Dislocations with Applications

    CERN Document Server

    1968-01-01

    5 The symposium was held in Freudenstadt from 28\\h to 31 \\ ofAugust st nd 1967 and in Stuttgart from 1 to 2 of September 1967. The proposal to hold this symposium originated with the German Society of Applied Mathematics and Mechanics (GAMM) late in 1964 and was examined by a committee of IUTAM especially appointed for this purpose. The basis of this examination was a report in which the present situation in the field and the possible aims of the symposium were surveyed. Briefly, the aims of the symposium were stated to be 1. the unification of the various approaches developed in recent years with the aim of penetrating into the microscopic world of matter by means of continuum theories; 2. the bridging of the gap between microscopic (or atomic) research on mechanics on one hand, and the phenomenological (or continuum mechanical) approach on the other hand; 3. the physical interpretation and the relation to actual material behaviour of the quantities and laws introduced into the new theories, together with ap...

  8. Numerical Study on Couette Flow in Nanostructured Channel using Molecular-continuum Hybrid Method

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Youngjin; Jeong, Myunggeun; Ha, Man Yeong [Pusan Nat’l Univ., Busan (Korea, Republic of)

    2017-06-15

    A molecular-continuum hybrid method was developed to simulate microscale and nanoscale fluids where continuum fluidic cannot be used to predict Couette flow. Molecular dynamics simulation is used near the solid surface where the flow cannot be predicted by continuum fluidic, and Navier-Stokes equations are used in the other regions. Numerical simulation of Couette flow was performed using the hybrid method to investigate the effect of solid-liquid interaction and surface roughness in a nanochannel. It was found that the solid-liquid interaction and surface roughness influence the boundary condition. When the surface energy is low, slippage occurs near the solid surface, and the magnitude of slippage decreases with increase in surface energy. When the surface energy is high, a locking boundary condition is formed. The roughness disturbs slippage near the solid surface and promotes the locking boundary condition.

  9. Continuum mechanics and thermodynamics in the Hamilton and the Godunov-type formulations

    Science.gov (United States)

    Peshkov, Ilya; Pavelka, Michal; Romenski, Evgeniy; Grmela, Miroslav

    2018-01-01

    Continuum mechanics with dislocations, with the Cattaneo-type heat conduction, with mass transfer, and with electromagnetic fields is put into the Hamiltonian form and into the form of the Godunov-type system of the first-order, symmetric hyperbolic partial differential equations (SHTC equations). The compatibility with thermodynamics of the time reversible part of the governing equations is mathematically expressed in the former formulation as degeneracy of the Hamiltonian structure and in the latter formulation as the existence of a companion conservation law. In both formulations the time irreversible part represents gradient dynamics. The Godunov-type formulation brings the mathematical rigor (the local well posedness of the Cauchy initial value problem) and the possibility to discretize while keeping the physical content of the governing equations (the Godunov finite volume discretization).

  10. Inferring giant planets from ALMA millimeter continuum and line observations in (transition) disks

    Science.gov (United States)

    Facchini, S.; Pinilla, P.; van Dishoeck, E. F.; de Juan Ovelar, M.

    2018-05-01

    Context. Radial gaps or cavities in the continuum emission in the IR-mm wavelength range are potential signatures of protoplanets embedded in their natal protoplanetary disk are. Hitherto, models have relied on the combination of mm continuum observations and near-infrared scattered light images to put constraints on the properties of embedded planets. Atacama Large Millimeter/submillimeter Array (ALMA) observations are now probing spatially resolved rotational line emission of CO and other chemical species. These observations can provide complementary information on the mechanism carving the gaps in dust and additional constraints on the purported planet mass. Aims: We investigate whether the combination of ALMA continuum and CO line observations can constrain the presence and mass of planets embedded in protoplanetary disks. Methods: We post-processed azimuthally averaged 2D hydrodynamical simulations of planet-disk models, in which the dust densities and grain size distributions are computed with a dust evolution code that considers radial drift, fragmentation, and growth. The simulations explored various planet masses (1 MJ ≤ Mp ≤ 15 MJ) and turbulent parameters (10-4 ≤ α ≤ 10-3). The outputs were then post-processed with the thermochemical code DALI, accounting for the radially and vertically varying dust properties. We obtained the gas and dust temperature structures, chemical abundances, and synthetic emission maps of both thermal continuum and CO rotational lines. This is the first study combining hydrodynamical simulations, dust evolution, full radiative transfer, and chemistry to predict gas emission of disks hosting massive planets. Results: All radial intensity profiles of 12CO, 13CO, and C18O show a gap at the planet location. The ratio between the location of the gap as seen in CO and the peak in the mm continuum at the pressure maximum outside the orbit of the planet shows a clear dependence on planet mass and is independent of disk

  11. A trans-phase granular continuum relation and its use in simulation

    Science.gov (United States)

    Kamrin, Ken; Dunatunga, Sachith; Askari, Hesam

    The ability to model a large granular system as a continuum would offer tremendous benefits in computation time compared to discrete particle methods. However, two infamous problems arise in the pursuit of this vision: (i) the constitutive relation for granular materials is still unclear and hotly debated, and (ii) a model and corresponding numerical method must wear ``many hats'' as, in general circumstances, it must be able to capture and accurately represent the material as it crosses through its collisional, dense-flowing, and solid-like states. Here we present a minimal trans-phase model, merging an elastic response beneath a fictional yield criterion, a mu(I) rheology for liquid-like flow above the static yield criterion, and a disconnection rule to model separation of the grains into a low-temperature gas. We simulate our model with a meshless method (in high strain/mixing cases) and the finite-element method. It is able to match experimental data in many geometries, including collapsing columns, impact on granular beds, draining silos, and granular drag problems.

  12. Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST.

    Science.gov (United States)

    Xu, X Q

    2008-07-01

    We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (psi,theta,micro) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

  13. A continuum mechanics constitutive framework for transverse isotropic soft tissues

    Science.gov (United States)

    Garcia-Gonzalez, D.; Jérusalem, A.; Garzon-Hernandez, S.; Zaera, R.; Arias, A.

    2018-03-01

    In this work, a continuum constitutive framework for the mechanical modelling of soft tissues that incorporates strain rate and temperature dependencies as well as the transverse isotropy arising from fibres embedded into a soft matrix is developed. The constitutive formulation is based on a Helmholtz free energy function decoupled into the contribution of a viscous-hyperelastic matrix and the contribution of fibres introducing dispersion dependent transverse isotropy. The proposed framework considers finite deformation kinematics, is thermodynamically consistent and allows for the particularisation of the energy potentials and flow equations of each constitutive branch. In this regard, the approach developed herein provides the basis on which specific constitutive models can be potentially formulated for a wide variety of soft tissues. To illustrate this versatility, the constitutive framework is particularised here for animal and human white matter and skin, for which constitutive models are provided. In both cases, different energy functions are considered: Neo-Hookean, Gent and Ogden. Finally, the ability of the approach at capturing the experimental behaviour of the two soft tissues is confirmed.

  14. Frequency chirpings in Alfven continuum

    Science.gov (United States)

    Wang, Ge; Berk, Herb; Breizman, Boris; Zheng, Linjin

    2017-10-01

    We have used a self-consistent mapping technique to describe both the nonlinear wave-energetic particle resonant interaction and its spatial mode structure that depends upon the resonant energetic particle pressure. At the threshold for the onset of the energetic particle mode (EPM), strong chirping emerges in the lower continuum close to the TAE gap and then, driven by strong continuum damping, chirps rapidly to lower frequencies in the Alfven continuum. An adiabatic theory was developed that accurately replicated the results from the simulation where the nonlinearity was only due to the EPM resonant particles. The results show that the EPM-trapped particles have their action conserved during the time of rapid chirping. This adiabaticity enabled wave trapped particles to be confined within their separatrix, and produce even larger resonant structures, that can produce a large amplitude mode far from linearly predicted frequencies. In the present work we describe the effect of additional MHD nonlinearity to this calculation. We studied how the zonal flow component and its nonlinear feedback to the fundamental frequency and found that the MHD nonlinearity doesn't significantly alter the frequency chirping response that is predicted by the calculation that neglects the MHD nonlinearity.

  15. Embodiment design of soft continuum robots

    Directory of Open Access Journals (Sweden)

    Rongjie Kang

    2016-04-01

    Full Text Available This article presents the results of a multidisciplinary project where mechatronic engineers worked alongside biologists to develop a soft robotic arm that captures key features of octopus anatomy and neurophysiology. The concept of embodiment (the dynamic coupling between sensory-motor control, anatomy, materials and environment that allows for the animal to achieve adaptive behaviours is used as a starting point for the design process but tempered by current engineering technologies and approaches. In this article, the embodied design requirements are first discussed from a robotic viewpoint by taking into account real-life engineering limitations; then, the motor control schemes inspired by octopus nervous system are investigated. Finally, the mechanical and control design of a prototype is presented that appropriately blends bio-inspiration and engineering limitations. Simulated and experimental results show that the developed continuum robotic arm is able to reproduce octopus-like motions for bending, reaching and grasping.

  16. Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

    International Nuclear Information System (INIS)

    Mayer, Alexander E.; Mayer, Polina N.

    2015-01-01

    A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, and Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets

  17. Thermo-hydro-mechanical simulation of a 3D fractured porous rock: preliminary study of coupled matrix-fracture hydraulics

    International Nuclear Information System (INIS)

    Canamon, I.; Javier Elorza, F.; Ababou, R.

    2007-01-01

    We present a problem involving the modeling of coupled flow and elastic strain in a 3D fractured porous rock, which requires prior homogenization (up-scaling) of the fractured medium into an equivalent Darcian anisotropic continuum. The governing equations form a system of PDE's (Partial Differential Equations) and, depending on the case being considered, this system may involve two different types of 'couplings' (in a real system, both couplings (1) and (2) generally take place): 1) Hydraulic coupling in a single (no exchange) or in a dual matrix-fracture continuum (exchange); 2) Thermo-Hydro-Mechanical interactions between fluid flow, pressure, elastic stress, strain, and temperature. We present here a preliminary model and simulation results with FEMLAB R , for the hydraulic problem with anisotropic heterogeneous coefficients. The model is based on data collected at an instrumented granitic site (FEBEX project) for studying a hypothetical nuclear waste repository at the Grimsel Test Site in the Swiss Alps. (authors)

  18. Thermo-hydro-mechanical simulation of a 3D fractured porous rock: preliminary study of coupled matrix-fracture hydraulics

    Energy Technology Data Exchange (ETDEWEB)

    Canamon, I.; Javier Elorza, F. [Universidad Politecnica de Madrid, Dept. de Matematica Aplicada y Metodos Informaticas, ETSI Minas (UPM) (Spain); Ababou, R. [Institut de Mecanique des Fluides de Toulouse (IMFT), 31 (France)

    2007-07-01

    We present a problem involving the modeling of coupled flow and elastic strain in a 3D fractured porous rock, which requires prior homogenization (up-scaling) of the fractured medium into an equivalent Darcian anisotropic continuum. The governing equations form a system of PDE's (Partial Differential Equations) and, depending on the case being considered, this system may involve two different types of 'couplings' (in a real system, both couplings (1) and (2) generally take place): 1) Hydraulic coupling in a single (no exchange) or in a dual matrix-fracture continuum (exchange); 2) Thermo-Hydro-Mechanical interactions between fluid flow, pressure, elastic stress, strain, and temperature. We present here a preliminary model and simulation results with FEMLAB{sup R}, for the hydraulic problem with anisotropic heterogeneous coefficients. The model is based on data collected at an instrumented granitic site (FEBEX project) for studying a hypothetical nuclear waste repository at the Grimsel Test Site in the Swiss Alps. (authors)

  19. Single asperity nanocontacts: Comparison between molecular dynamics simulations and continuum mechanics models

    NARCIS (Netherlands)

    Solhjoo, Soheil; Vakis, Antonis I.

    Abstract Using classical molecular dynamics, atomic scale simulations of normal contact between a nominally flat substrate and different atomistic and non-atomistic spherical particles were performed to investigate the applicability of classical contact theories at the nanoscale, and further

  20. The Continuum of Aging and Age-Related Diseases: Common Mechanisms but Different Rates

    Directory of Open Access Journals (Sweden)

    Claudio Franceschi

    2018-03-01

    Full Text Available Geroscience, the new interdisciplinary field that aims to understand the relationship between aging and chronic age-related diseases (ARDs and geriatric syndromes (GSs, is based on epidemiological evidence and experimental data that aging is the major risk factor for such pathologies and assumes that aging and ARDs/GSs share a common set of basic biological mechanisms. A consequence is that the primary target of medicine is to combat aging instead of any single ARD/GSs one by one, as favored by the fragmentation into hundreds of specialties and sub-specialties. If the same molecular and cellular mechanisms underpin both aging and ARDs/GSs, a major question emerges: which is the difference, if any, between aging and ARDs/GSs? The hypothesis that ARDs and GSs such as frailty can be conceptualized as accelerated aging will be discussed by analyzing in particular frailty, sarcopenia, chronic obstructive pulmonary disease, cancer, neurodegenerative diseases such as Alzheimer and Parkinson as well as Down syndrome as an example of progeroid syndrome. According to this integrated view, aging and ARDs/GSs become part of a continuum where precise boundaries do not exist and the two extremes are represented by centenarians, who largely avoided or postponed most ARDs/GSs and are characterized by decelerated aging, and patients who suffered one or more severe ARDs in their 60s, 70s, and 80s and show signs of accelerated aging, respectively. In between these two extremes, there is a continuum of intermediate trajectories representing a sort of gray area. Thus, clinically different, classical ARDs/GSs are, indeed, the result of peculiar combinations of alterations regarding the same, limited set of basic mechanisms shared with the aging process. Whether an individual will follow a trajectory of accelerated or decelerated aging will depend on his/her genetic background interacting lifelong with environmental and lifestyle factors. If ARDs and GSs are

  1. Relating Deformation and Thermodynamics: An Opportunity for Rethinking Basic Concepts of Continuum Mechanics

    Directory of Open Access Journals (Sweden)

    Giuseppe Guzzetta

    2013-06-01

    Full Text Available In order to treat deformation as one of the processes taking place in an irreversible thermodynamic transformation, two main conditions must be satisfied: (1 strain and stress should be defined in such a way that the modification of the symmetry of these tensorial quantities reflects that of the structure of the actual material of which the deforming ideal continuum is the counterpart; and (2 the unique decomposition of the above tensors into the algebraic sum of an isotropic and an anisotropic part with different physical meanings should be recognized. The first condition allows the distinction of the energy balance in irrotational and rotational deformations; the second allows the description of a thermodynamic transformation involving deformation as a function of both process quantities, whose values depend on the specific transition, or path, between two equilibrium states, and of state quantities, which describe equilibrium states of a system quantitatively. One of the main conclusions that can be drawn is that, dealing with deformable materials, the quantities that must appear in thermodynamic equations cannot be tensorial quantities, such as the stress tensor and the infinitesimal or finite strain tensor usually considered in continuum mechanics (or, even worse, their components. The appropriate quantities should be invariants involved by the strain and stress tensors here defined. Another important conclusion is that, from a thermodynamic point of view, the consideration of the measurable volume change occurring in an isothermal deformation does not itself give any meaningful information.

  2. Effects of continuum breakdown on hypersonic aerothermodynamics for reacting flow

    Science.gov (United States)

    Holman, Timothy D.; Boyd, Iain D.

    2011-02-01

    This study investigates the effects of continuum breakdown on the surface aerothermodynamic properties (pressure, stress, and heat transfer rate) of a sphere in a Mach 25 flow of reacting air in regimes varying from continuum to a rarefied gas. Results are generated using both continuum [computational fluid dynamics (CFD)] and particle [direct simulation Monte Carlo (DSMC)] approaches. The DSMC method utilizes a chemistry model that calculates the backward rates from an equilibrium constant. A preferential dissociation model is modified in the CFD method to better compare with the vibrationally favored dissociation model that is utilized in the DSMC method. Tests of these models are performed to confirm their validity and to compare the chemistry models in both numerical methods. This study examines the effect of reacting air flow on continuum breakdown and the surface properties of the sphere. As the global Knudsen number increases, the amount of continuum breakdown in the flow and on the surface increases. This increase in continuum breakdown significantly affects the surface properties, causing an increase in the differences between CFD and DSMC. Explanations are provided for the trends observed.

  3. Hyperbolic conservation laws in continuum physics

    CERN Document Server

    Dafermos, Constantine M

    2016-01-01

    This is a masterly exposition and an encyclopedic presentation of the theory of hyperbolic conservation laws. It illustrates the essential role of continuum thermodynamics in providing motivation and direction for the development of the mathematical theory while also serving as the principal source of applications. The reader is expected to have a certain mathematical sophistication and to be familiar with (at least) the rudiments of analysis and the qualitative theory of partial differential equations, whereas prior exposure to continuum physics is not required. The target group of readers would consist of (a) experts in the mathematical theory of hyperbolic systems of conservation laws who wish to learn about the connection with classical physics; (b) specialists in continuum mechanics who may need analytical tools; (c) experts in numerical analysis who wish to learn the underlying mathematical theory; and (d) analysts and graduate students who seek introduction to the theory of hyperbolic systems of conser...

  4. Hybrid molecular–continuum methods: From prototypes to coupling software

    KAUST Repository

    Neumann, Philipp; Eckhardt, Wolfgang; Bungartz, Hans-Joachim

    2014-01-01

    In this contribution, we review software requirements in hybrid molecular-continuum simulations. For this purpose, we analyze a prototype implementation which combines two frameworks-the Molecular Dynamics framework MarDyn and the framework Peano

  5. Flare continuum

    International Nuclear Information System (INIS)

    Robinson, R.D.

    1985-01-01

    This paper reviews the metre-wave continuum radiation which is related to similar solar emissions observed in the decimetre and centimetre spectral regions. This type of emission, known as Flare Contiuum, is related to the radio bursts of types II and IV. After summarising the history of the phenomenon and reviewing the observational work, the author discusses the various possible radiation mechanisms and their relation to the solar corona, the interplanetary medium and related regions. The theoretical topics covered include the role of high-energy particles, the trapping of such particles, gyro-synchrotron radiation, polarization and plasma interactions. (U.K.)

  6. Tensor algebra and tensor analysis for engineers with applications to continuum mechanics

    CERN Document Server

    Itskov, Mikhail

    2015-01-01

    This is the fourth and revised edition of a well-received book that aims at bridging the gap between the engineering course of tensor algebra on the one side and the mathematical course of classical linear algebra on the other side. In accordance with the contemporary way of scientific publications, a modern absolute tensor notation is preferred throughout. The book provides a comprehensible exposition of the fundamental mathematical concepts of tensor calculus and enriches the presented material with many illustrative examples. In addition, the book also includes advanced chapters dealing with recent developments in the theory of isotropic and anisotropic tensor functions and their applications to continuum mechanics. Hence, this monograph addresses graduate students as well as scientists working in this field. In each chapter numerous exercises are included, allowing for self-study and intense practice. Solutions to the exercises are also provided.

  7. Advanced scientific computational methods and their applications to nuclear technologies. (3) Introduction of continuum simulation methods and their applications (3)

    International Nuclear Information System (INIS)

    Satake, Shin-ichi; Kunugi, Tomoaki

    2006-01-01

    Scientific computational methods have advanced remarkably with the progress of nuclear development. They have played the role of weft connecting each realm of nuclear engineering and then an introductory course of advanced scientific computational methods and their applications to nuclear technologies were prepared in serial form. This is the third issue showing the introduction of continuum simulation methods and their applications. Spectral methods and multi-interface calculation methods in fluid dynamics are reviewed. (T. Tanaka)

  8. Investigation of the removing process of cathode material in micro-EDM using an atomistic-continuum model

    International Nuclear Information System (INIS)

    Guo, Jianwen; Zhang, Guojun; Huang, Yu; Ming, Wuyi; Liu, Min; Huang, Hao

    2014-01-01

    Highlights: • An atomistic-continuum computational simulation model for single-discharge micro-EDM process of Cu cathode is constructed. • Cathode material is removed mainly in the form of single atoms or small clusters in micro-EDM. • Electric action leads to the formation of peaks on the surface of crater. • Removing process of cathode material under the hybrid action combining the thermal action and the electric action is studied, and the strength of either action needed for material to remove is much reduced. - Abstract: In micro-electrical discharge machining (micro-EDM), the discharge duration is ultra-short, and both the electric action and the thermal action by the discharge channel play important roles in the removing process of cathode material. However, in most researches on the machining mechanism of micro-EDM, only the thermal action is concerned. In this article, a combined atomistic-continuum modeling method in which the two-temperature model and the molecular dynamics simulation model are integrated is used to construct the simulation model for cathode in single-discharge micro-EDM process. With this simulation model, removing processes of Cu cathode material in micro-EDM under pure thermal action, pure electric action and the combination of them are investigated in a simulative way. By analyzing evolutions of temperature, stress and micro-structure of material as well as the dynamical behaviors of material in the removing process, mechanisms of the cathode material removal and crater formation are revealed. In addition, the removing process of cathode material under the combination of pure thermal action and pure electric action is compared with those under the two pure actions respectively to analyze the interactive effect between the thermal action and the electric action

  9. Effects of fracture distribution and length scale on the equivalent continuum elastic compliance of fractured rock masses

    Directory of Open Access Journals (Sweden)

    Marte Gutierrez

    2015-12-01

    Full Text Available Fracture systems have strong influence on the overall mechanical behavior of fractured rock masses due to their relatively lower stiffness and shear strength than those of the rock matrix. Understanding the effects of fracture geometrical distribution, such as length, spacing, persistence and orientation, is important for quantifying the mechanical behavior of fractured rock masses. The relation between fracture geometry and the mechanical characteristics of the fractured rock mass is complicated due to the fact that the fracture geometry and mechanical behaviors of fractured rock mass are strongly dependent on the length scale. In this paper, a comprehensive study was conducted to determine the effects of fracture distribution on the equivalent continuum elastic compliance of fractured rock masses over a wide range of fracture lengths. To account for the stochastic nature of fracture distributions, three different simulation techniques involving Oda's elastic compliance tensor, Monte Carlo simulation (MCS, and suitable probability density functions (PDFs were employed to represent the elastic compliance of fractured rock masses. To yield geologically realistic results, parameters for defining fracture distributions were obtained from different geological fields. The influence of the key fracture parameters and their relations to the overall elastic behavior of the fractured rock mass were studied and discussed. A detailed study was also carried out to investigate the validity of the use of a representative element volume (REV in the equivalent continuum representation of fractured rock masses. A criterion was also proposed to determine the appropriate REV given the fracture distribution of the rock mass.

  10. Coupling Strategies Investigation of Hybrid Atomistic-Continuum Method Based on State Variable Coupling

    Directory of Open Access Journals (Sweden)

    Qian Wang

    2017-01-01

    Full Text Available Different configurations of coupling strategies influence greatly the accuracy and convergence of the simulation results in the hybrid atomistic-continuum method. This study aims to quantitatively investigate this effect and offer the guidance on how to choose the proper configuration of coupling strategies in the hybrid atomistic-continuum method. We first propose a hybrid molecular dynamics- (MD- continuum solver in LAMMPS and OpenFOAM that exchanges state variables between the atomistic region and the continuum region and evaluate different configurations of coupling strategies using the sudden start Couette flow, aiming to find the preferable configuration that delivers better accuracy and efficiency. The major findings are as follows: (1 the C→A region plays the most important role in the overlap region and the “4-layer-1” combination achieves the best precision with a fixed width of the overlap region; (2 the data exchanging operation only needs a few sampling points closer to the occasions of interactions and decreasing the coupling exchange operations can reduce the computational load with acceptable errors; (3 the nonperiodic boundary force model with a smoothing parameter of 0.1 and a finer parameter of 20 can not only achieve the minimum disturbance near the MD-continuum interface but also keep the simulation precision.

  11. Continuum and Line Emission Simulation of Star-Forming Galaxies and Development of a New Sub-mm Inte

    Science.gov (United States)

    Lagache, Guilaine

    2018-01-01

    Nowadays, most of the constraints on the dusty star formation at high z comes from deep continuum surveys. We developed a new simulation of the dusty extragalactic sky with a realistic clustering. The comparison between single-dish and interferometric data showed that the clustering inside the beam of a single-dish instrument can seriously bias their measurements. Fortunately, these simulations also show that the beam of a >30-meter dish in the mm should not be affected by serious multiplicity effects. We will give predictions for important characteristics of future AtLAST surveys (as confusion limit, number of detections, properties of detected galaxies). These simulations can also include line emission to prepare a future sub-mm low-resolution spectroscopic survey at high z with AtLAST. Such a survey could be built on the legacy of the CONCERTO survey, that will map the fluctuations of the CII line intensity in the reionisation and post-reionisation epoch. A "super-CONCERTO" instrument on AtLAST would be a perfect first-light instrument to unveil the gigantic potential of this telescope.

  12. Multigrid treatment of implicit continuum diffusion

    Science.gov (United States)

    Francisquez, Manaure; Zhu, Ben; Rogers, Barrett

    2017-10-01

    Implicit treatment of diffusive terms of various differential orders common in continuum mechanics modeling, such as computational fluid dynamics, is investigated with spectral and multigrid algorithms in non-periodic 2D domains. In doubly periodic time dependent problems these terms can be efficiently and implicitly handled by spectral methods, but in non-periodic systems solved with distributed memory parallel computing and 2D domain decomposition, this efficiency is lost for large numbers of processors. We built and present here a multigrid algorithm for these types of problems which outperforms a spectral solution that employs the highly optimized FFTW library. This multigrid algorithm is not only suitable for high performance computing but may also be able to efficiently treat implicit diffusion of arbitrary order by introducing auxiliary equations of lower order. We test these solvers for fourth and sixth order diffusion with idealized harmonic test functions as well as a turbulent 2D magnetohydrodynamic simulation. It is also shown that an anisotropic operator without cross-terms can improve model accuracy and speed, and we examine the impact that the various diffusion operators have on the energy, the enstrophy, and the qualitative aspect of a simulation. This work was supported by DOE-SC-0010508. This research used resources of the National Energy Research Scientific Computing Center (NERSC).

  13. Computational modelling of thermo-mechanical and transport properties of carbon nanotubes

    International Nuclear Information System (INIS)

    Rafii-Tabar, H.

    2004-01-01

    Over the recent years, numerical modelling and computer-based simulation of the properties of carbon nanotubes have become the focal points of research in computational nano-science and its associated fields of computational condensed matter physics and materials modelling. Modelling of the mechanical, thermal and transport properties of nanotubes via numerical simulations forms the central part of this research, concerned with the nano-scale mechanics and nano-scale thermodynamics of nanotubes, and nano-scale adsorption, storage and flow properties in nanotubes. A review of these properties, obtained via computational modelling studies, is presented here. We first introduce the physics of carbon nanotubes, and then present the computational simulation tools that are appropriate for conducting a modelling study at the nano-scales. These include the molecular dynamics (MD), the Monte Carlo (MC), and the ab initio MD simulation methods. A complete range of inter-atomic potentials, of two-body and many-body varieties, that underlie all the modelling studies considered in this review is also given. Mechanical models from continuum-based elasticity theory that have been extensively employed in computing the energetics of nanotubes, or interpret the results from atomistic modelling, are presented and discussed. These include models based on the continuum theory of curved plates, shells, vibrating rods and bending beams. The validity of these continuum-based models has also been examined and the conditions under which they are applicable to nanotube modelling have been listed. Pertinent concepts from continuum theories of stress analysis are included, and the relevant methods for conducting the computation of the stress tensor, elastic constants and elastic modulii at the atomic level are also given. We then survey a comprehensive range of modelling studies concerned with the adsorption and storage of gases, and flow of fluids, in carbon nanotubes of various types. This

  14. Computational modelling of thermo-mechanical and transport properties of carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Rafii-Tabar, H

    2004-02-01

    Over the recent years, numerical modelling and computer-based simulation of the properties of carbon nanotubes have become the focal points of research in computational nano-science and its associated fields of computational condensed matter physics and materials modelling. Modelling of the mechanical, thermal and transport properties of nanotubes via numerical simulations forms the central part of this research, concerned with the nano-scale mechanics and nano-scale thermodynamics of nanotubes, and nano-scale adsorption, storage and flow properties in nanotubes. A review of these properties, obtained via computational modelling studies, is presented here. We first introduce the physics of carbon nanotubes, and then present the computational simulation tools that are appropriate for conducting a modelling study at the nano-scales. These include the molecular dynamics (MD), the Monte Carlo (MC), and the ab initio MD simulation methods. A complete range of inter-atomic potentials, of two-body and many-body varieties, that underlie all the modelling studies considered in this review is also given. Mechanical models from continuum-based elasticity theory that have been extensively employed in computing the energetics of nanotubes, or interpret the results from atomistic modelling, are presented and discussed. These include models based on the continuum theory of curved plates, shells, vibrating rods and bending beams. The validity of these continuum-based models has also been examined and the conditions under which they are applicable to nanotube modelling have been listed. Pertinent concepts from continuum theories of stress analysis are included, and the relevant methods for conducting the computation of the stress tensor, elastic constants and elastic modulii at the atomic level are also given. We then survey a comprehensive range of modelling studies concerned with the adsorption and storage of gases, and flow of fluids, in carbon nanotubes of various types. This

  15. A Dual-Continuum Model for Brine Migration in Salt Associated with Heat-Generating Nuclear Waste: Fully Coupled Thermal-Hydro-Mechanical Analysis

    Science.gov (United States)

    Hu, M.; Rutqvist, J.

    2017-12-01

    The disposal of heat-generating nuclear waste in salt host rock establishes a thermal gradient around the waste package that may cause brine inclusions in the salt grains to migrate toward the waste package. In this study, a dual-continuum model is developed to analyze such a phenomenon. This model is based on the Finite Volume Method (FVM), and it is fully thermal-hydro-mechanical (THM) coupled. For fluid flow, the dual-continuum model considers flow in the interconnected pore space and also in the salt grains. The mass balance of salt and water in these two continua is separately established, and their coupling is represented by flux associated with brine migration. Together with energy balance, such a system produces a coupled TH model with strongly nonlinear features. For mechanical analysis, a new formulation is developed based on the Voronoi tessellated mesh. By relating each cell to several connected triangles, first-order approximation is constructed. The coupling between thermal and mechanical fields is only considered in terms of thermal expansion. And the coupling between the hydraulic and mechanical fields in terms of pore-volume effects is consistent with Biot's theory. Therefore, a fully coupled THM model is developed. Several demonstration examples are provided to verify the model. Last the new model is applied to analyze coupled THM behavior and the results are compared with experimental data.

  16. The quantum and the continuum : Einstein's dichotomous legacies

    International Nuclear Information System (INIS)

    Majumdar, Parthasarathi

    2015-01-01

    This talk begins with a summary of some of Einstein's seminal contributions in the quantum domain, like Brownian motion and the Light Quantum Hypothesis, as well as on the spacetime continuum enshrined in the theories of special and general relativity. Following up on Einstein's rationale for postulating the Light Quantum Hypothesis, we attempt to point to a possible dichotomy in his thinking about these two legacies of his, which may have been noticed by him, but was not much discussed by him in the public domain. One may speculate that this may have had something to do with his well-known distaste for the probability interpretation of quantum mechanics as a fundamental interpretation. We argue that Einstein's general relativity theory itself contains the seeds of a dramatic modification of our ideas of the Einsteinian spacetime continuum, thus underlining the dichotomy even more strongly. We then survey one modern attempt to resolve the dichotomy, at least partly, by bringing into the spacetime continuum, aspects of quantum mechanics with its underlying statistical interpretation, an approach which Einstein may not have whole-heartedly endorsed, but which seems to work so far, with good prospects for the future. (author)

  17. Ionic Solution: What Goes Right and Wrong with Continuum Solvation Modeling.

    Science.gov (United States)

    Wang, Changhao; Ren, Pengyu; Luo, Ray

    2017-12-14

    Solvent-mediated electrostatic interactions were well recognized to be important in the structure and function of molecular systems. Ionic interaction is an important component in electrostatic interactions, especially in highly charged molecules, such as nucleic acids. Here, we focus on the quality of the widely used Poisson-Boltzmann surface area (PBSA) continuum models in modeling ionic interactions by comparing with both explicit solvent simulations and the experiment. In this work, the molality-dependent chemical potentials for sodium chloride (NaCl) electrolyte were first simulated in the SPC/E explicit solvent. Our high-quality simulation agrees well with both the previous study and the experiment. Given the free-energy simulations in SPC/E as the benchmark, we used the same sets of snapshots collected in the SPC/E solvent model for PBSA free-energy calculations in the hope to achieve the maximum consistency between the two solvent models. Our comparative analysis shows that the molality-dependent chemical potentials of NaCl were reproduced well with both linear PB and nonlinear PB methods, although nonlinear PB agrees better with SPC/E and the experiment. Our free-energy simulations also show that the presence of salt increases the hydrophobic effect in a nonlinear fashion, in qualitative agreement with previous theoretical studies of Onsager and Samaras. However, the lack of molality-dependency in the nonelectrostatics continuum models dramatically reduces the overall quality of PBSA methods in modeling salt-dependent energetics. These analyses point to further improvements needed for more robust modeling of solvent-mediated interactions by the continuum solvation frameworks.

  18. Irreversible Aspects of Continuum Mechanics and Transfer of Physical Characteristics in Moving Fluids : Symposia

    CERN Document Server

    Sedov, L

    1968-01-01

    At its meeting on April 23, 1965 in Paris the Bureau of IUTAM decided to have a Symposium on the Irreversible Aspects of Continaum Mechanics held in June 1966 in Vienna. In addition, a Symposium on the Transfer of Physical Characteristics in Moving Fluids which, orig­ inally, had been scheduled to take place in Stockholm was rescheduled to be held in Vienna immediately following the Symposium on the Irre­ versible Aspects of Continuum Mechanics. It was felt that the subjects of the two symposia were so closely related that participants should be given an opportunity to attend both. Both decisions were unanimously approved by the members of the General Assembly of IUTAM. Prof. H. PARKUS, Vienna, was appointed Chairman of the Symposium on the Irreversible Aspects, and Prof. L. I. SEDOV, Moscow, was appointed Chairman of the Symposium on the Transfer of Physical Characteristics, with Prof. P ARKUS being re­ sponsible for the local organization of both symposia. In accordance with the policy set forth by IUTAM...

  19. Continuum effects in the scattering of exotic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Druet, T. [Universite Libre de Bruxelles (ULB), Physique Quantique, C.P. 165/82, Brussels (Belgium); Universite Libre de Bruxelles (ULB), Physique Nucleaire Theorique et Physique Mathematique, Brussels (Belgium); Descouvemont, P. [Universite Libre de Bruxelles (ULB), Physique Nucleaire Theorique et Physique Mathematique, Brussels (Belgium)

    2012-10-15

    We discuss continuum effects in the scattering of exotic nuclei, and more specifically on the {sup 11}Be + {sup 64}Zn scattering. {sup 11}Be is a typical example of an exotic nucleus, with a low binding energy. Elastic, inelastic and breakup cross-sections of the {sup 11}Be + {sup 64}Zn system are computed in the Continuum Discretized Coupled Channel formalism, at energies near the Coulomb barrier. We show that converged cross-sections need high angular momenta as well as as large excitation energies in the wave functions of the projectile. Extensions to other systems are simulated by different collision energies, and by varying the binding energy of {sup 11}Be. (orig.)

  20. Lattice fluid dynamics from perfect discretizations of continuum flows

    International Nuclear Information System (INIS)

    Katz, E.; Wiese, U.

    1998-01-01

    We use renormalization group methods to derive equations of motion for large scale variables in fluid dynamics. The large scale variables are averages of the underlying continuum variables over cubic volumes and naturally exist on a lattice. The resulting lattice dynamics represents a perfect discretization of continuum physics, i.e., grid artifacts are completely eliminated. Perfect equations of motion are derived for static, slow flows of incompressible, viscous fluids. For Hagen-Poiseuille flow in a channel with a square cross section the equations reduce to a perfect discretization of the Poisson equation for the velocity field with Dirichlet boundary conditions. The perfect large scale Poisson equation is used in a numerical simulation and is shown to represent the continuum flow exactly. For nonsquare cross sections one can use a numerical iterative procedure to derive flow equations that are approximately perfect. copyright 1998 The American Physical Society

  1. Plastic dislocation motion via nonequilibrium molecular and continuum dynamics

    International Nuclear Information System (INIS)

    Hoover, W.G.; Ladd, A.J.C.; Hoover, N.E.

    1980-01-01

    The classical two-dimensional close-packed triangular lattice, with nearest-neighbor spring forces, is a convenient standard material for the investigation of dislocation motion and plastic flow. Two kinds of calculations, based on this standard material, are described here: (1) Molecular Dynamics simulations, incorporating adiabatic strains described with the help of Doll's Tensor, and (2) Continuum Dynamics simulations, incorporating periodic boundaries and dislocation interaction through stress-field superposition

  2. Biology and Mechanics of Blood Flows Part II: Mechanics and Medical Aspects

    CERN Document Server

    Thiriet, Marc

    2008-01-01

    Biology and Mechanics of Blood Flows presents the basic knowledge and state-of-the-art techniques necessary to carry out investigations of the cardiovascular system using modeling and simulation. Part II of this two-volume sequence, Mechanics and Medical Aspects, refers to the extraction of input data at the macroscopic scale for modeling the cardiovascular system, and complements Part I, which focuses on nanoscopic and microscopic components and processes. This volume contains chapters on anatomy, physiology, continuum mechanics, as well as pathological changes in the vasculature walls including the heart and their treatments. Methods of numerical simulations are given and illustrated in particular by application to wall diseases. This authoritative book will appeal to any biologist, chemist, physicist, or applied mathematician interested in the functioning of the cardiovascular system.

  3. Multiresolution molecular mechanics: Implementation and efficiency

    Energy Technology Data Exchange (ETDEWEB)

    Biyikli, Emre; To, Albert C., E-mail: albertto@pitt.edu

    2017-01-01

    Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with the associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3–8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.

  4. Foundations of mechanics

    International Nuclear Information System (INIS)

    Zorski, Henryk; Bazanski, Stanislaw; Gutowski, Roman; Slawianowski, Jan; Wilmanski, Krysztof; Wozniak, Czeslaw

    1992-01-01

    In the last 3 decades the field of mechanics has seen spectacular progress due to the demand for applications in problems of cosmology, thermonuclear fusion, metallurgy, etc. This book provides a broad and thorough overview on the foundations of mechanics. It discusses theoretical mechanics and continuum mechanics, as well as phenomenological thermodynamics, quantum mechanics and relativistic mechanics. Each chapter presents the basic physical facts of interest without going into details and derivations and without using advanced mathematical formalism. The first part constitutes a classical exposition of Lagrange's and Hamiltonian's analytical mechanics on which most of the continuum theory is based. The section on continuum mechanics focuses mainly on the axiomatic foundations, with many pointers for further research in this area. Special attention is given to modern continuum thermodynamics, both for the foundations and applications. A section on quantum mechanics is also included, since the phenomenological description of various quantum phenomena is becoming of increasing importance. refs.; figs.; tabs

  5. General relativistic continuum mechanics and the post-Newtonian equations of motion

    International Nuclear Information System (INIS)

    Morrill, T.H.

    1991-01-01

    Aspects are examined of general relativistic continuum mechanics. Perfectly elastic materials are dealt with but not exclusively. The derivation of their equations of motion is emphasized, in the post-Newtonian approximation. A reformulation is presented based on the tetrad formalism, of Carter and Quintana's theory of general relativistic elastic continua. A field Lagrangian is derived describing perfect material media; show that the usual covariant conservations law for perfectly elastic media is fully equivalent to the Euler-Lagrange equations describing these same media; and further show that the equations of motion for such materials follow directly from Einstein's field equations. In addition, a version of this principle shows that the local mass density in curved space-time partially depends on the amount and distribution of mass energy in the entire universe and is related to the mass density that would occur if space-time were flat. The total Lagrangian was also expanded in an EIH (Einstein, Infeld, Hoffmann) series to obtain a total post-Newtonian Lagrangian. The results agree with those found by solving Einstein's equations for the metric coefficients and by deriving the post-Newtonian equations of motion from the covariant conservation law

  6. A Geometry Deformation Model for Braided Continuum Manipulators

    Directory of Open Access Journals (Sweden)

    S. M. Hadi Sadati

    2017-06-01

    Full Text Available Continuum manipulators have gained significant attention in the robotic community due to their high dexterity, deformability, and reachability. Modeling of such manipulators has been shown to be very complex and challenging. Despite many research attempts, a general and comprehensive modeling method is yet to be established. In this paper, for the first time, we introduce the bending effect in the model of a braided extensile pneumatic actuator with both stiff and bendable threads. Then, the effect of the manipulator cross-section deformation on the constant curvature and variable curvature models is investigated using simple analytical results from a novel geometry deformation method and is compared to experimental results. We achieve 38% mean reference error simulation accuracy using our constant curvature model for a braided continuum manipulator in presence of body load and 10% using our variable curvature model in presence of extensive external loads. With proper model assumptions and taking to account the cross-section deformation, a 7–13% increase in the simulation mean error accuracy is achieved compared to a fixed cross-section model. The presented models can be used for the exact modeling and design optimization of compound continuum manipulators by providing an analytical tool for the sensitivity analysis of the manipulator performance. Our main aim is the application in minimal invasive manipulation with limited workspaces and manipulators with regional tunable stiffness in their cross section.

  7. Reducing Actuator Requirements in Continuum Robots Through Optimized Cable Routing.

    Science.gov (United States)

    Case, Jennifer C; White, Edward L; SunSpiral, Vytas; Kramer-Bottiglio, Rebecca

    2018-02-01

    Continuum manipulators offer many advantages compared to their rigid-linked counterparts, such as increased degrees of freedom and workspace volume. Inspired by biological systems, such as elephant trunks and octopus tentacles, many continuum manipulators are made of multiple segments that allow large-scale deformations to be distributed throughout the body. Most continuum manipulators currently control each segment individually. For example, a planar cable-driven system is typically controlled by a pair of cables for each segment, which implies two actuators per segment. In this article, we demonstrate how highly coupled crossing cable configurations can reduce both actuator count and actuator torque requirements in a planar continuum manipulator, while maintaining workspace reachability and manipulability. We achieve highly coupled actuation by allowing cables to cross through the manipulator to create new cable configurations. We further derive an analytical model to predict the underactuated manipulator workspace and experimentally verify the model accuracy with a physical system. We use this model to compare crossing cable configurations to the traditional cable configuration using workspace performance metrics. Our work here focuses on a simplified planar robot, both in simulation and in hardware, with the goal of extending this to spiraling-cable configurations on full 3D continuum robots in future work.

  8. Do reflex seizures and spontaneous seizures form a continuum? - triggering factors and possible common mechanisms.

    Science.gov (United States)

    Irmen, Friederike; Wehner, Tim; Lemieux, Louis

    2015-02-01

    Recent changes in the understanding and classification of reflex seizures have fuelled a debate on triggering mechanisms of seizures and their conceptual organization. Previous studies and patient reports have listed extrinsic and intrinsic triggers, albeit their multifactorial and dynamic nature is poorly understood. This paper aims to review literature on extrinsic and intrinsic seizure triggers and to discuss common mechanisms among them. Among self-reported seizure triggers, emotional stress is most frequently named. Reflex seizures are typically associated with extrinsic sensory triggers; however, intrinsic cognitive or proprioceptive triggers have also been assessed. The identification of a trigger underlying a seizure may be more difficult if it is intrinsic and complex, and if triggering mechanisms are multifactorial. Therefore, since observability of triggers varies and triggers are also found in non-reflex seizures, the present concept of reflex seizures may be questioned. We suggest the possibility of a conceptual continuum between reflex and spontaneous seizures rather than a dichotomy and discuss evidence to the notion that to some extent most seizures might be triggered. Copyright © 2014 British Epilepsy Association. Published by Elsevier Ltd. All rights reserved.

  9. Optimal kernel shape and bandwidth for atomistic support of continuum stress

    International Nuclear Information System (INIS)

    Ulz, Manfred H; Moran, Sean J

    2013-01-01

    The treatment of atomistic scale interactions via molecular dynamics simulations has recently found favour for multiscale modelling within engineering. The estimation of stress at a continuum point on the atomistic scale requires a pre-defined kernel function. This kernel function derives the stress at a continuum point by averaging the contribution from atoms within a region surrounding the continuum point. This averaging volume, and therefore the associated stress at a continuum point, is highly dependent on the bandwidth and shape of the kernel. In this paper we propose an effective and entirely data-driven strategy for simultaneously computing the optimal shape and bandwidth for the kernel. We thoroughly evaluate our proposed approach on copper using three classical elasticity problems. Our evaluation yields three key findings: firstly, our technique can provide a physically meaningful estimation of kernel bandwidth; secondly, we show that a uniform kernel is preferred, thereby justifying the default selection of this kernel shape in future work; and thirdly, we can reliably estimate both of these attributes in a data-driven manner, obtaining values that lead to an accurate estimation of the stress at a continuum point. (paper)

  10. Hydro-mechanically coupled finite-element analysis of the stability of a fractured-rock slope using the equivalent continuum approach: a case study of planned reservoir banks in Blaubeuren, Germany

    Science.gov (United States)

    Song, Jie; Dong, Mei; Koltuk, Serdar; Hu, Hui; Zhang, Luqing; Azzam, Rafig

    2018-05-01

    Construction works associated with the building of reservoirs in mountain areas can damage the stability of adjacent valley slopes. Seepage processes caused by the filling and drawdown operations of reservoirs also affect the stability of the reservoir banks over time. The presented study investigates the stability of a fractured-rock slope subjected to seepage forces in the lower basin of a planned pumped-storage hydropower (PSH) plant in Blaubeuren, Germany. The investigation uses a hydro-mechanically coupled finite-element analyses. For this purpose, an equivalent continuum model is developed by using a representative elementary volume (REV) approach. To determine the minimum required REV size, a large number of discrete fracture networks are generated using Monte Carlo simulations. These analyses give a REV size of 28 × 28 m, which is sufficient to represent the equivalent hydraulic and mechanical properties of the investigated fractured-rock mass. The hydro-mechanically coupled analyses performed using this REV size show that the reservoir operations in the examined PSH plant have negligible effect on the adjacent valley slope.

  11. Hydro-mechanically coupled finite-element analysis of the stability of a fractured-rock slope using the equivalent continuum approach: a case study of planned reservoir banks in Blaubeuren, Germany

    Science.gov (United States)

    Song, Jie; Dong, Mei; Koltuk, Serdar; Hu, Hui; Zhang, Luqing; Azzam, Rafig

    2017-12-01

    Construction works associated with the building of reservoirs in mountain areas can damage the stability of adjacent valley slopes. Seepage processes caused by the filling and drawdown operations of reservoirs also affect the stability of the reservoir banks over time. The presented study investigates the stability of a fractured-rock slope subjected to seepage forces in the lower basin of a planned pumped-storage hydropower (PSH) plant in Blaubeuren, Germany. The investigation uses a hydro-mechanically coupled finite-element analyses. For this purpose, an equivalent continuum model is developed by using a representative elementary volume (REV) approach. To determine the minimum required REV size, a large number of discrete fracture networks are generated using Monte Carlo simulations. These analyses give a REV size of 28 × 28 m, which is sufficient to represent the equivalent hydraulic and mechanical properties of the investigated fractured-rock mass. The hydro-mechanically coupled analyses performed using this REV size show that the reservoir operations in the examined PSH plant have negligible effect on the adjacent valley slope.

  12. OCENER, a one-dimensional computer code for the numerical simulation of the mechanical effects of peaceful underground nuclear explosions in rocks

    International Nuclear Information System (INIS)

    Gupta, S.C.; Sikka, S.K.; Chidambaram, R.

    1979-01-01

    An account is given of a one-dimensional spherical symmetric computer code for the numerical simulation of the effects of peaceful underground nuclear explosions in rocks (OCENER). In the code, the nature of the stress field and response of the medium to this field are modelled numerically by finite difference form of the laws of continuum mechanics and the constitutive relations of the rock medium in which the detonation occurs. It enables to approximate well the cavity growth and fracturing of the surrounding rock for contained explosions and the events upto the time the spherical symmetry is valid for cratering-type explosions. (auth.)

  13. Continuum regularized Yang-Mills theory

    International Nuclear Information System (INIS)

    Sadun, L.A.

    1987-01-01

    Using the machinery of stochastic quantization, Z. Bern, M. B. Halpern, C. Taubes and I recently proposed a continuum regularization technique for quantum field theory. This regularization may be implemented by applying a regulator to either the (d + 1)-dimensional Parisi-Wu Langevin equation or, equivalently, to the d-dimensional second order Schwinger-Dyson (SD) equations. This technique is non-perturbative, respects all gauge and Lorentz symmetries, and is consistent with a ghost-free gauge fixing (Zwanziger's). This thesis is a detailed study of this regulator, and of regularized Yang-Mills theory, using both perturbative and non-perturbative techniques. The perturbative analysis comes first. The mechanism of stochastic quantization is reviewed, and a perturbative expansion based on second-order SD equations is developed. A diagrammatic method (SD diagrams) for evaluating terms of this expansion is developed. We apply the continuum regulator to a scalar field theory. Using SD diagrams, we show that all Green functions can be rendered finite to all orders in perturbation theory. Even non-renormalizable theories can be regularized. The continuum regulator is then applied to Yang-Mills theory, in conjunction with Zwanziger's gauge fixing. A perturbative expansion of the regulator is incorporated into the diagrammatic method. It is hoped that the techniques discussed in this thesis will contribute to the construction of a renormalized Yang-Mills theory is 3 and 4 dimensions

  14. Simulated breeding with QU-GENE graphical user interface.

    Science.gov (United States)

    Hathorn, Adrian; Chapman, Scott; Dieters, Mark

    2014-01-01

    Comparing the efficiencies of breeding methods with field experiments is a costly, long-term process. QU-GENE is a highly flexible genetic and breeding simulation platform capable of simulating the performance of a range of different breeding strategies and for a continuum of genetic models ranging from simple to complex. In this chapter we describe some of the basic mechanics behind the QU-GENE user interface and give a simplified example of how it works.

  15. Creep Tests and Modeling Based on Continuum Damage Mechanics for T91 and T92 Steels

    Science.gov (United States)

    Pan, J. P.; Tu, S. H.; Zhu, X. W.; Tan, L. J.; Hu, B.; Wang, Q.

    2017-12-01

    9-11%Cr ferritic steels play an important role in high-temperature and high-pressure boilers of advanced power plants. In this paper, a continuum damage mechanics (CDM)-based creep model was proposed to study the creep behavior of T91 and T92 steels at high temperatures. Long-time creep tests were performed for both steels under different conditions. The creep rupture data and creep curves obtained from creep tests were captured well by theoretical calculation based on the CDM model over a long creep time. It is shown that the developed model is able to predict creep data for the two ferritic steels accurately up to tens of thousands of hours.

  16. Electro-Thermal-Mechanical Simulation Capability Final Report

    International Nuclear Information System (INIS)

    White, D

    2008-01-01

    This is the Final Report for LDRD 04-ERD-086, 'Electro-Thermal-Mechanical Simulation Capability'. The accomplishments are well documented in five peer-reviewed publications and six conference presentations and hence will not be detailed here. The purpose of this LDRD was to research and develop numerical algorithms for three-dimensional (3D) Electro-Thermal-Mechanical simulations. LLNL has long been a world leader in the area of computational mechanics, and recently several mechanics codes have become 'multiphysics' codes with the addition of fluid dynamics, heat transfer, and chemistry. However, these multiphysics codes do not incorporate the electromagnetics that is required for a coupled Electro-Thermal-Mechanical (ETM) simulation. There are numerous applications for an ETM simulation capability, such as explosively-driven magnetic flux compressors, electromagnetic launchers, inductive heating and mixing of metals, and MEMS. A robust ETM simulation capability will enable LLNL physicists and engineers to better support current DOE programs, and will prepare LLNL for some very exciting long-term DoD opportunities. We define a coupled Electro-Thermal-Mechanical (ETM) simulation as a simulation that solves, in a self-consistent manner, the equations of electromagnetics (primarily statics and diffusion), heat transfer (primarily conduction), and non-linear mechanics (elastic-plastic deformation, and contact with friction). There is no existing parallel 3D code for simulating ETM systems at LLNL or elsewhere. While there are numerous magnetohydrodynamic codes, these codes are designed for astrophysics, magnetic fusion energy, laser-plasma interaction, etc. and do not attempt to accurately model electromagnetically driven solid mechanics. This project responds to the Engineering R and D Focus Areas of Simulation and Energy Manipulation, and addresses the specific problem of Electro-Thermal-Mechanical simulation for design and analysis of energy manipulation systems

  17. IMPETUS - Interactive MultiPhysics Environment for Unified Simulations.

    Science.gov (United States)

    Ha, Vi Q; Lykotrafitis, George

    2016-12-08

    We introduce IMPETUS - Interactive MultiPhysics Environment for Unified Simulations, an object oriented, easy-to-use, high performance, C++ program for three-dimensional simulations of complex physical systems that can benefit a large variety of research areas, especially in cell mechanics. The program implements cross-communication between locally interacting particles and continuum models residing in the same physical space while a network facilitates long-range particle interactions. Message Passing Interface is used for inter-processor communication for all simulations. Copyright © 2016 Elsevier Ltd. All rights reserved.

  18. Morphing Continuum Theory: A First Order Approximation to the Balance Laws

    Science.gov (United States)

    Wonnell, Louis; Cheikh, Mohamad Ibrahim; Chen, James

    2017-11-01

    Morphing Continuum Theory is constructed under the framework of Rational Continuum Mechanics (RCM) for fluid flows with inner structure. This multiscale theory has been successfully emplyed to model turbulent flows. The framework of RCM ensures the mathematical rigor of MCT, but contains new material constants related to the inner structure. The physical meanings of these material constants have yet to be determined. Here, a linear deviation from the zeroth-order Boltzmann-Curtiss distribution function is derived. When applied to the Boltzmann-Curtiss equation, a first-order approximation of the MCT governing equations is obtained. The integral equations are then related to the appropriate material constants found in the heat flux, Cauchy stress, and moment stress terms in the governing equations. These new material properties associated with the inner structure of the fluid are compared with the corresponding integrals, and a clearer physical interpretation of these coefficients emerges. The physical meanings of these material properties is determined by analyzing previous results obtained from numerical simulations of MCT for compressible and incompressible flows. The implications for the physics underlying the MCT governing equations will also be discussed. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-17-1-0154.

  19. Extension of a hybrid particle-continuum method for a mixture of chemical species

    Science.gov (United States)

    Verhoff, Ashley M.; Boyd, Iain D.

    2012-11-01

    Due to the physical accuracy and numerical efficiency achieved by analyzing transitional, hypersonic flow fields with hybrid particle-continuum methods, this paper describes a Modular Particle-Continuum (MPC) method and its extension to include multiple chemical species. Considerations that are specific to a hybrid approach for simulating gas mixtures are addressed, including a discussion of the Chapman-Enskog velocity distribution function (VDF) for near-equilibrium flows, and consistent viscosity models for the individual CFD and DSMC modules of the MPC method. Representative results for a hypersonic blunt-body flow are then presented, where the flow field properties, surface properties, and computational performance are compared for simulations employing full CFD, full DSMC, and the MPC method.

  20. On the Validity of Continuum Computational Fluid Dynamics Approach Under Very Low-Pressure Plasma Spray Conditions

    Science.gov (United States)

    Ivchenko, Dmitrii; Zhang, Tao; Mariaux, Gilles; Vardelle, Armelle; Goutier, Simon; Itina, Tatiana E.

    2018-01-01

    Plasma spray physical vapor deposition aims to substantially evaporate powders in order to produce coatings with various microstructures. This is achieved by powder vapor condensation onto the substrate and/or by deposition of fine melted powder particles and nanoclusters. The deposition process typically operates at pressures ranging between 10 and 200 Pa. In addition to the experimental works, numerical simulations are performed to better understand the process and optimize the experimental conditions. However, the combination of high temperatures and low pressure with shock waves initiated by supersonic expansion of the hot gas in the low-pressure medium makes doubtful the applicability of the continuum approach for the simulation of such a process. This work investigates (1) effects of the pressure dependence of thermodynamic and transport properties on computational fluid dynamics (CFD) predictions and (2) the validity of the continuum approach for thermal plasma flow simulation under very low-pressure conditions. The study compares the flow fields predicted with a continuum approach using CFD software with those obtained by a kinetic-based approach using a direct simulation Monte Carlo method (DSMC). It also shows how the presence of high gradients can contribute to prediction errors for typical PS-PVD conditions.

  1. Accidental bound states in the continuum in an open Sinai billiard

    Energy Technology Data Exchange (ETDEWEB)

    Pilipchuk, A.S. [Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk (Russian Federation); Siberian Federal University, 660080 Krasnoyarsk (Russian Federation); Sadreev, A.F., E-mail: almas@tnp.krasn.ru [Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk (Russian Federation)

    2017-02-19

    The fundamental mechanism of the bound states in the continuum is the full destructive interference of two resonances when two eigenlevels of the closed system are crossing. There is, however, a wide class of quantum chaotic systems which display only avoided crossings of eigenlevels. As an example of such a system we consider the Sinai billiard coupled with two semi-infinite waveguides. We show that notwithstanding the absence of degeneracy bound states in the continuum occur due to accidental decoupling of the eigenstates of the billiard from the waveguides. - Highlights: • Bound states in the continuum in open chaotic billiards occur to accidental vanishing of coupling of eigenstate of billiard with waveguides.

  2. Simulation of the Test Method "L-Box" for Self-Compacting Concrete

    DEFF Research Database (Denmark)

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

    2004-01-01

    Both filling and passing ability are important properties to be considered for self-compacting concrete. This paper presents simulations of the L-box test and corresponding experiments. The assumption of a continuum mechanical approach, where the fluid rheology is described by the Bingham model...

  3. A hierarchical lattice spring model to simulate the mechanics of 2-D materials-based composites

    Directory of Open Access Journals (Sweden)

    Lucas eBrely

    2015-07-01

    Full Text Available In the field of engineering materials, strength and toughness are typically two mutually exclusive properties. Structural biological materials such as bone, tendon or dentin have resolved this conflict and show unprecedented damage tolerance, toughness and strength levels. The common feature of these materials is their hierarchical heterogeneous structure, which contributes to increased energy dissipation before failure occurring at different scale levels. These structural properties are the key to exceptional bioinspired material mechanical properties, in particular for nanocomposites. Here, we develop a numerical model in order to simulate the mechanisms involved in damage progression and energy dissipation at different size scales in nano- and macro-composites, which depend both on the heterogeneity of the material and on the type of hierarchical structure. Both these aspects have been incorporated into a 2-dimensional model based on a Lattice Spring Model, accounting for geometrical nonlinearities and including statistically-based fracture phenomena. The model has been validated by comparing numerical results to continuum and fracture mechanics results as well as finite elements simulations, and then employed to study how structural aspects impact on hierarchical composite material properties. Results obtained with the numerical code highlight the dependence of stress distributions on matrix properties and reinforcement dispersion, geometry and properties, and how failure of sacrificial elements is directly involved in the damage tolerance of the material. Thanks to the rapidly developing field of nanocomposite manufacture, it is already possible to artificially create materials with multi-scale hierarchical reinforcements. The developed code could be a valuable support in the design and optimization of these advanced materials, drawing inspiration and going beyond biological materials with exceptional mechanical properties.

  4. Continuum robots and underactuated grasping

    Directory of Open Access Journals (Sweden)

    N. Giri

    2011-02-01

    Full Text Available We discuss the capabilities of continuum (continuous backbone robot structures in the performance of under-actuated grasping. Continuum robots offer the potential of robust grasps over a wide variety of object classes, due to their ability to adapt their shape to interact with the environment via non-local continuum contact conditions. Furthermore, this capability can be achieved with simple, low degree of freedom hardware. However, there are practical issues which currently limit the application of continuum robots to grasping. We discuss these issues and illustrate via an experimental continuum grasping case study.

    This paper was presented at the IFToMM/ASME International Workshop on Underactuated Grasping (UG2010, 19 August 2010, Montréal, Canada.

  5. A continuum model for pressure-flow relationship in human pulmonary circulation.

    Science.gov (United States)

    Huang, Wei; Zhou, Qinlian; Gao, Jian; Yen, R T

    2011-06-01

    A continuum model was introduced to analyze the pressure-flow relationship for steady flow in human pulmonary circulation. The continuum approach was based on the principles of continuum mechanics in conjunction with detailed measurement of vascular geometry, vascular elasticity and blood rheology. The pulmonary arteries and veins were considered as elastic tubes and the "fifth-power law" was used to describe the pressure-flow relationship. For pulmonary capillaries, the "sheet-flow" theory was employed and the pressure-flow relationship was represented by the "fourth-power law". In this paper, the pressure-flow relationship for the whole pulmonary circulation and the longitudinal pressure distribution along the streamlines were studied. Our computed data showed general agreement with the experimental data for the normal subjects and the patients with mitral stenosis and chronic bronchitis in the literature. In conclusion, our continuum model can be used to predict the changes of steady flow in human pulmonary circulation.

  6. A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

    Science.gov (United States)

    Mehdi Shishehbor; Fernando L. Dri; Robert J. Moon; Pablo D. Zavattieri

    2018-01-01

    We present a continuum-based structural model to study the mechanical behavior of cel- lulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and non-bonded interactions and their be- havior is obtained...

  7. Coupling of nonlocal and local continuum models by the Arlequinapproach

    KAUST Repository

    Han, Fei

    2011-08-09

    The objective of this work is to develop and apply the Arlequin framework to couple nonlocal and local continuum mechanical models. A mechanically-based model of nonlocal elasticity, which involves both contact and long-range forces, is used for the \\'fine scale\\' description in which nonlocal interactions are considered to have non-negligible effects. Classical continuum mechanics only involving local contact forces is introduced for the rest of the structure where these nonlocal effects can be neglected. Both models overlap in a coupling subdomain called the \\'gluing area\\' in which the total energy is separated into nonlocal and local contributions by complementary weight functions. A weak compatibility is ensured between kinematics of both models using Lagrange multipliers over the gluing area. The discrete formulation of this specific Arlequin coupling framework is derived and fully described. The validity and limits of the technique are demonstrated through two-dimensional numerical applications and results are compared against those of the fully nonlocal elasticity method. © 2011 John Wiley & Sons, Ltd.

  8. Advanced scientific computational methods and their applications to nuclear technologies. (4) Overview of scientific computational methods, introduction of continuum simulation methods and their applications (4)

    International Nuclear Information System (INIS)

    Sekimura, Naoto; Okita, Taira

    2006-01-01

    Scientific computational methods have advanced remarkably with the progress of nuclear development. They have played the role of weft connecting each realm of nuclear engineering and then an introductory course of advanced scientific computational methods and their applications to nuclear technologies were prepared in serial form. This is the fourth issue showing the overview of scientific computational methods with the introduction of continuum simulation methods and their applications. Simulation methods on physical radiation effects on materials are reviewed based on the process such as binary collision approximation, molecular dynamics, kinematic Monte Carlo method, reaction rate method and dislocation dynamics. (T. Tanaka)

  9. Simulation of crack propagation in steel plate with strain softening model

    Energy Technology Data Exchange (ETDEWEB)

    Chan, O.B.; Elwi, A.E.; Grondin, G.Y.

    2006-05-15

    A new material model for simulating the fracture behaviour of structural steel was presented. Recent research on crack initiation and continuum damage mechanics was presented. A modified continuum damage model was also evaluated. Strain softening elements were then used to simulate material cracks in a steel structure. The analysis then compared load versus displacement and load versus clip-gauge displacement curves from various different experimental and numerical studies. A finite element analysis technique was used to simulate the fracture behaviour of 3-points bending specimens. Results of the analysis showed that the model predicted 90 per cent of the load and stress intensity factor at fracture initiation. A BE 365 electric shovel boom was used in the study to simulate fracture behaviour. Coupon test specimens were used to validate analysis predictions. It was concluded that the model was able to reduce the stiffness of the boom when the softening element reached yield strength limits during fracture initiation. 29 refs., 12 tabs., 58 figs.

  10. A Continuum Damage Mechanics Model to Predict Kink-Band Propagation Using Deformation Gradient Tensor Decomposition

    Science.gov (United States)

    Bergan, Andrew C.; Leone, Frank A., Jr.

    2016-01-01

    A new model is proposed that represents the kinematics of kink-band formation and propagation within the framework of a mesoscale continuum damage mechanics (CDM) model. The model uses the recently proposed deformation gradient decomposition approach to represent a kink band as a displacement jump via a cohesive interface that is embedded in an elastic bulk material. The model is capable of representing the combination of matrix failure in the frame of a misaligned fiber and instability due to shear nonlinearity. In contrast to conventional linear or bilinear strain softening laws used in most mesoscale CDM models for longitudinal compression, the constitutive response of the proposed model includes features predicted by detailed micromechanical models. These features include: 1) the rotational kinematics of the kink band, 2) an instability when the peak load is reached, and 3) a nonzero plateau stress under large strains.

  11. Wave propagation in nanostructures nonlocal continuum mechanics formulations

    CERN Document Server

    Gopalakrishnan, Srinivasan

    2013-01-01

    Wave Propagation in Nanostructures describes the fundamental and advanced concepts of waves propagating in structures that have dimensions of the order of nanometers. The book is fundamentally based on non-local elasticity theory, which includes scale effects in the continuum model. The book predominantly addresses wave behavior in carbon nanotubes and graphene structures, although the methods of analysis provided in this text are equally applicable to other nanostructures. The book takes the reader from the fundamentals of wave propagation in nanotubes to more advanced topics such as rotating nanotubes, coupled nanotubes, and nanotubes with magnetic field and surface effects. The first few chapters cover the basics of wave propagation, different modeling schemes for nanostructures and introduce non-local elasticity theories, which form the building blocks for understanding the material provided in later chapters. A number of interesting examples are provided to illustrate the important features of wave behav...

  12. Advanced dielectric continuum model of preferential solvation

    Science.gov (United States)

    Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail

    2009-01-01

    A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.

  13. Nano-Continuum Modeling of a Nuclear Glass Specimen Altered for 25 Years

    Energy Technology Data Exchange (ETDEWEB)

    Steefel, Carl

    2014-01-06

    The purpose of this contribution is to report on preliminary nano-continuum scale modeling of nuclear waste glass corrosion. The focus of the modeling is an experiment involving a French glass SON68 specimen leached for 25 years in a granitic environment. In this report, we focus on capturing the nano-scale concentration profiles. We use a high resolution continuum model with a constant grid spacing of 1 nanometer to investigate the glass corrosion mechanisms.

  14. Hybrid molecular–continuum methods: From prototypes to coupling software

    KAUST Repository

    Neumann, Philipp

    2014-02-01

    In this contribution, we review software requirements in hybrid molecular-continuum simulations. For this purpose, we analyze a prototype implementation which combines two frameworks-the Molecular Dynamics framework MarDyn and the framework Peano for spatially adaptive mesh-based simulations-and point out particular challenges of a general coupling software. Based on this analysis, we discuss the software design of our recently published coupling tool. We explain details on its overall structure and show how the challenges that arise in respective couplings are resolved by the software. © 2013 Elsevier Ltd. All rights reserved.

  15. Discrete mechanics

    International Nuclear Information System (INIS)

    Lee, T.D.

    1985-01-01

    This paper reviews the role of time throughout all phases of mechanics: classical mechanics, non-relativistic quantum mechanics, and relativistic quantum theory. As an example of the relativistic quantum field theory, the case of a massless scalar field interacting with an arbitrary external current is discussed. The comparison between the new discrete theory and the usual continuum formalism is presented. An example is given of a two-dimensional random lattice and its duel. The author notes that there is no evidence that the discrete mechanics is more appropriate than the usual continuum mechanics

  16. Continuum limbed robots for locomotion

    Science.gov (United States)

    Mutlu, Alper

    This thesis focuses on continuum robots based on pneumatic muscle technology. We introduce a novel approach to use these muscles as limbs of lightweight legged robots. The flexibility of the continuum legs of these robots offers the potential to perform some duties that are not possible with classical rigid-link robots. Potential applications are as space robots in low gravity, and as cave explorer robots. The thesis covers the fabrication process of continuum pneumatic muscles and limbs. It also provides some new experimental data on this technology. Afterwards, the designs of two different novel continuum robots - one tripod, one quadruped - are introduced. Experimental data from tests using the robots is provided. The experimental results are the first published example of locomotion with tripod and quadruped continuum legged robots. Finally, discussion of the results and how far this technology can go forward is presented.

  17. Coupling of nonlocal and local continuum models by the Arlequinapproach

    KAUST Repository

    Han, Fei; Lubineau, Gilles

    2011-01-01

    for the 'fine scale' description in which nonlocal interactions are considered to have non-negligible effects. Classical continuum mechanics only involving local contact forces is introduced for the rest of the structure where these nonlocal effects can

  18. Continuum deformation of multi-agent systems

    CERN Document Server

    Rastgoftar, Hossein

    2016-01-01

    This monograph presents new algorithms for formation control of multi-agent systems (MAS) based on principles of continuum mechanics. Beginning with an overview of traditional methods, the author then introduces an innovative new approach whereby agents of an MAS are considered as particles in a continuum evolving in ℝn whose desired configuration is required to satisfy an admissible deformation function. The necessary theory and its validation on a mobile-agent-based swarm test bed are considered for two primary tasks: homogeneous transformation of the MAS and deployment of a random distribution of agents on a desired configuration. The framework for this model is based on homogeneous transformations for the evolution of an MAS under no inter-agent communication, local inter-agent communication, and intelligent perception by agents. Different communication protocols for MAS evolution, the robustness of tracking of a desired motion by an MAS evolving in ℝn, and the effect of communication delays in an MAS...

  19. Advanced scientific computational methods and their applications of nuclear technologies. (1) Overview of scientific computational methods, introduction of continuum simulation methods and their applications (1)

    International Nuclear Information System (INIS)

    Oka, Yoshiaki; Okuda, Hiroshi

    2006-01-01

    Scientific computational methods have advanced remarkably with the progress of nuclear development. They have played the role of weft connecting each realm of nuclear engineering and then an introductory course of advanced scientific computational methods and their applications to nuclear technologies were prepared in serial form. This is the first issue showing their overview and introduction of continuum simulation methods. Finite element method as their applications is also reviewed. (T. Tanaka)

  20. Universality and the approach to the continuum limit in lattice gauge theory

    CERN Document Server

    De Divitiis, G M; Guagnelli, M; Lüscher, Martin; Petronzio, Roberto; Sommer, Rainer; Weisz, P; Wolff, U; de Divitiis, G; Frezzotti, R; Guagnelli, M; Luescher, M; Petronzio, R; Sommer, R; Weisz, P; Wolff, U

    1995-01-01

    The universality of the continuum limit and the applicability of renormalized perturbation theory are tested in the SU(2) lattice gauge theory by computing two different non-perturbatively defined running couplings over a large range of energies. The lattice data (which were generated on the powerful APE computers at Rome II and DESY) are extrapolated to the continuum limit by simulating sequences of lattices with decreasing spacings. Our results confirm the expected universality at all energies to a precision of a few percent. We find, however, that perturbation theory must be used with care when matching different renormalized couplings at high energies.

  1. Kinematics optimization and static analysis of a modular continuum robot used for minimally invasive surgery.

    Science.gov (United States)

    Qi, Fei; Ju, Feng; Bai, Dong Ming; Chen, Bai

    2018-02-01

    For the outstanding compliance and dexterity of continuum robot, it is increasingly used in minimally invasive surgery. The wide workspace, high dexterity and strong payload capacity are essential to the continuum robot. In this article, we investigate the workspace of a cable-driven continuum robot that we proposed. The influence of section number on the workspace is discussed when robot is operated in narrow environment. Meanwhile, the structural parameters of this continuum robot are optimized to achieve better kinematic performance. Moreover, an indicator based on the dexterous solid angle for evaluating the dexterity of robot is introduced and the distal end dexterity is compared for the three-section continuum robot with different range of variables. Results imply that the wider range of variables achieve the better dexterity. Finally, the static model of robot based on the principle of virtual work is derived to analyze the relationship between the bending shape deformation and the driven force. The simulations and experiments for plane and spatial motions are conducted to validate the feasibility of model, respectively. Results of this article can contribute to the real-time control and movement and can be a design reference for cable-driven continuum robot.

  2. Modeling and finite element simulation of the magneto-mechanical behavior of ferrogels

    International Nuclear Information System (INIS)

    Attaran, Abdolhamid; Brummund, Jörg; Wallmersperger, Thomas

    2017-01-01

    In our previous study (see Ref. Attaran et al. (in press) ) we formulated a continuum model for ferrogels considering them as multicomponent materials. In the present work a reduced model for ferrogels is presented consisting only of a polymer network (P) and fixed magnetic particles (f). The reduced model is solved using the finite element method where the only degrees of freedom are mechanical displacement and magnetic potential. Elongation and contraction of a ferrogel are observed parallel and perpendicular to the applied magnetic field direction, respectively. These results are in a good qualitative agreement with experimental results. With our modeling approach, we were able to investigate (i) the influence of the magnetic field on the polymer gel containing magnetic particles and (ii) the resulting mechanical deformation of a ferrogel. - Highlights: • A reduced continuum model for ferrogels, consisting of a polymer network and fixed magnetic particles, is presented. • A coupled magneto-mechanical problem is formulated and solved numerically using the Finite Element Method in 2D. • Deformation of a ferrogel in a magnetic field for a circular gel and a strip of a ferrogel is investigated. • Elongation of the ferrogel is observed in the direction of the applied magnetic field. • Contraction of the ferrogel is observed perpendicular to the applied magnetic field.

  3. Modeling and finite element simulation of the magneto-mechanical behavior of ferrogels

    Energy Technology Data Exchange (ETDEWEB)

    Attaran, Abdolhamid, E-mail: abdolhamid.attaran@tu-dresden.de; Brummund, Jörg; Wallmersperger, Thomas

    2017-06-01

    In our previous study (see Ref. Attaran et al. (in press) ) we formulated a continuum model for ferrogels considering them as multicomponent materials. In the present work a reduced model for ferrogels is presented consisting only of a polymer network (P) and fixed magnetic particles (f). The reduced model is solved using the finite element method where the only degrees of freedom are mechanical displacement and magnetic potential. Elongation and contraction of a ferrogel are observed parallel and perpendicular to the applied magnetic field direction, respectively. These results are in a good qualitative agreement with experimental results. With our modeling approach, we were able to investigate (i) the influence of the magnetic field on the polymer gel containing magnetic particles and (ii) the resulting mechanical deformation of a ferrogel. - Highlights: • A reduced continuum model for ferrogels, consisting of a polymer network and fixed magnetic particles, is presented. • A coupled magneto-mechanical problem is formulated and solved numerically using the Finite Element Method in 2D. • Deformation of a ferrogel in a magnetic field for a circular gel and a strip of a ferrogel is investigated. • Elongation of the ferrogel is observed in the direction of the applied magnetic field. • Contraction of the ferrogel is observed perpendicular to the applied magnetic field.

  4. Multiscale volatility duration characteristics on financial multi-continuum percolation dynamics

    Science.gov (United States)

    Wang, Min; Wang, Jun

    A random stock price model based on the multi-continuum percolation system is developed to investigate the nonlinear dynamics of stock price volatility duration, in an attempt to explain various statistical facts found in financial data, and have a deeper understanding of mechanisms in the financial market. The continuum percolation system is usually referred to be a random coverage process or a Boolean model, it is a member of a class of statistical physics systems. In this paper, the multi-continuum percolation (with different values of radius) is employed to model and reproduce the dispersal of information among the investors. To testify the rationality of the proposed model, the nonlinear analyses of return volatility duration series are preformed by multifractal detrending moving average analysis and Zipf analysis. The comparison empirical results indicate the similar nonlinear behaviors for the proposed model and the actual Chinese stock market.

  5. Simulations and Experiments of Dynamic Granular Compaction in Non-ideal Geometries

    Science.gov (United States)

    Homel, Michael; Herbold, Eric; Lind, John; Crum, Ryan; Hurley, Ryan; Akin, Minta; Pagan, Darren; LLNL Team

    2017-06-01

    Accurately describing the dynamic compaction of granular materials is a persistent challenge in computational mechanics. Using a synchrotron x-ray source we have obtained detailed imaging of the evolving compaction front in synthetic olivine powder impacted at 300 - 600 m / s . To facilitate imaging, a non-traditional sample geometry is used, producing multiple load paths within the sample. We demonstrate that (i) commonly used models for porous compaction may produce inaccurate results for complex loading, even if the 1 - D , uniaxial-strain compaction response is reasonable, and (ii) the experimental results can be used along with simulations to determine parameters for sophisticated constitutive models that more accurately describe the strength, softening, bulking, and poroelastic response. Effects of experimental geometry and alternative configurations are discussed. Our understanding of the material response is further enhanced using mesoscale simulations that allow us to relate the mechanisms of grain fracture, contact, and comminution to the macroscale continuum response. Numerical considerations in both continuum and mesoscale simulations are described. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LDRD#16-ERD-010. LLNL-ABS-725113.

  6. Anomalous vibrational properties in the continuum limit of glasses

    Science.gov (United States)

    Shimada, Masanari; Mizuno, Hideyuki; Ikeda, Atsushi

    2018-02-01

    The low-temperature thermal properties of glasses are anomalous with respect to those of crystals. These thermal anomalies indicate that the low-frequency vibrational properties of glasses differ from those of crystals. Recent studies revealed that, in the simplest model of glasses, i.e., the harmonic potential system, phonon modes coexist with soft localized modes in the low-frequency (continuum) limit. However, the nature of low-frequency vibrational modes of more realistic models is still controversial. In the present work, we study the Lennard-Jones (LJ) system using large-scale molecular-dynamics (MD) simulation and establish that the vibrational property of the LJ glass converges to coexistence of the phonon modes and the soft localized modes in the continuum limit as in the case of the harmonic potential system. Importantly, we find that the low-frequency vibrations are rather sensitive to the numerical scheme of potential truncation, which is usually implemented in the MD simulation, and this is the reason why contradictory arguments have been reported by previous works. We also discuss the physical origin of this sensitiveness by means of a linear stability analysis.

  7. High order ADER schemes for a unified first order hyperbolic formulation of continuum mechanics: Viscous heat-conducting fluids and elastic solids

    Energy Technology Data Exchange (ETDEWEB)

    Dumbser, Michael, E-mail: michael.dumbser@unitn.it [Department of Civil, Environmental and Mechanical Engineering, University of Trento, Via Mesiano 77, 38123 Trento (Italy); Peshkov, Ilya, E-mail: peshkov@math.nsc.ru [Open and Experimental Center for Heavy Oil, Université de Pau et des Pays de l' Adour, Avenue de l' Université, 64012 Pau (France); Romenski, Evgeniy, E-mail: evrom@math.nsc.ru [Sobolev Institute of Mathematics, 4 Acad. Koptyug Avenue, 630090 Novosibirsk (Russian Federation); Novosibirsk State University, 2 Pirogova Str., 630090 Novosibirsk (Russian Federation); Zanotti, Olindo, E-mail: olindo.zanotti@unitn.it [Department of Civil, Environmental and Mechanical Engineering, University of Trento, Via Mesiano 77, 38123 Trento (Italy)

    2016-06-01

    Highlights: • High order schemes for a unified first order hyperbolic formulation of continuum mechanics. • The mathematical model applies simultaneously to fluid mechanics and solid mechanics. • Viscous fluids are treated in the frame of hyper-elasticity as generalized visco-plastic solids. • Formal asymptotic analysis reveals the connection with the Navier–Stokes equations. • The distortion tensor A in the model appears to be well-suited for flow visualization. - Abstract: This paper is concerned with the numerical solution of the unified first order hyperbolic formulation of continuum mechanics recently proposed by Peshkov and Romenski [110], further denoted as HPR model. In that framework, the viscous stresses are computed from the so-called distortion tensor A, which is one of the primary state variables in the proposed first order system. A very important key feature of the HPR model is its ability to describe at the same time the behavior of inviscid and viscous compressible Newtonian and non-Newtonian fluids with heat conduction, as well as the behavior of elastic and visco-plastic solids. Actually, the model treats viscous and inviscid fluids as generalized visco-plastic solids. This is achieved via a stiff source term that accounts for strain relaxation in the evolution equations of A. Also heat conduction is included via a first order hyperbolic system for the thermal impulse, from which the heat flux is computed. The governing PDE system is hyperbolic and fully consistent with the first and the second principle of thermodynamics. It is also fundamentally different from first order Maxwell–Cattaneo-type relaxation models based on extended irreversible thermodynamics. The HPR model represents therefore a novel and unified description of continuum mechanics, which applies at the same time to fluid mechanics and solid mechanics. In this paper, the direct connection between the HPR model and the classical hyperbolic–parabolic Navier

  8. High order ADER schemes for a unified first order hyperbolic formulation of continuum mechanics: Viscous heat-conducting fluids and elastic solids

    International Nuclear Information System (INIS)

    Dumbser, Michael; Peshkov, Ilya; Romenski, Evgeniy; Zanotti, Olindo

    2016-01-01

    Highlights: • High order schemes for a unified first order hyperbolic formulation of continuum mechanics. • The mathematical model applies simultaneously to fluid mechanics and solid mechanics. • Viscous fluids are treated in the frame of hyper-elasticity as generalized visco-plastic solids. • Formal asymptotic analysis reveals the connection with the Navier–Stokes equations. • The distortion tensor A in the model appears to be well-suited for flow visualization. - Abstract: This paper is concerned with the numerical solution of the unified first order hyperbolic formulation of continuum mechanics recently proposed by Peshkov and Romenski [110], further denoted as HPR model. In that framework, the viscous stresses are computed from the so-called distortion tensor A, which is one of the primary state variables in the proposed first order system. A very important key feature of the HPR model is its ability to describe at the same time the behavior of inviscid and viscous compressible Newtonian and non-Newtonian fluids with heat conduction, as well as the behavior of elastic and visco-plastic solids. Actually, the model treats viscous and inviscid fluids as generalized visco-plastic solids. This is achieved via a stiff source term that accounts for strain relaxation in the evolution equations of A. Also heat conduction is included via a first order hyperbolic system for the thermal impulse, from which the heat flux is computed. The governing PDE system is hyperbolic and fully consistent with the first and the second principle of thermodynamics. It is also fundamentally different from first order Maxwell–Cattaneo-type relaxation models based on extended irreversible thermodynamics. The HPR model represents therefore a novel and unified description of continuum mechanics, which applies at the same time to fluid mechanics and solid mechanics. In this paper, the direct connection between the HPR model and the classical hyperbolic–parabolic Navier

  9. Dissipation consistent fabric tensor definition from DEM to continuum for granular media

    Science.gov (United States)

    Li, X. S.; Dafalias, Y. F.

    2015-05-01

    In elastoplastic soil models aimed at capturing the impact of fabric anisotropy, a necessary ingredient is a measure of anisotropic fabric in the form of an evolving tensor. While it is possible to formulate such a fabric tensor based on indirect phenomenological observations at the continuum level, it is more effective and insightful to have the tensor defined first based on direct particle level microstructural observations and subsequently deduce a corresponding continuum definition. A practical means able to provide such observations, at least in the context of fabric evolution mechanisms, is the discrete element method (DEM). Some DEM defined fabric tensors such as the one based on the statistics of interparticle contact normals have already gained widespread acceptance as a quantitative measure of fabric anisotropy among researchers of granular material behavior. On the other hand, a fabric tensor in continuum elastoplastic modeling has been treated as a tensor-valued internal variable whose evolution must be properly linked to physical dissipation. Accordingly, the adaptation of a DEM fabric tensor definition to a continuum constitutive modeling theory must be thermodynamically consistent in regards to dissipation mechanisms. The present paper addresses this issue in detail, brings up possible pitfalls if such consistency is violated and proposes remedies and guidelines for such adaptation within a recently developed Anisotropic Critical State Theory (ACST) for granular materials.

  10. Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

    Science.gov (United States)

    Shen, Lin; Wu, Jingheng; Yang, Weitao

    2016-10-11

    Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.

  11. Simulation and theory of spontaneous TAE frequency sweeping

    International Nuclear Information System (INIS)

    Wang Ge; Berk, H.L.

    2012-01-01

    A simulation model, based on the linear tip model of Rosenbluth, Berk and Van Dam (RBV), is developed to study frequency sweeping of toroidal Alfvén eigenmodes (TAEs). The time response of the background wave in the RBV model is given by a Volterra integral equation. This model captures the properties of TAE waves both in the gap and in the continuum. The simulation shows that phase space structures form spontaneously at frequencies close to the linearly predicted frequency, due to resonant particle–wave interactions and background dissipation. The frequency sweeping signals are found to chirp towards the upper and lower continua. However, the chirping signals penetrate only the lower continuum, whereupon the frequency chirps and mode amplitude increases in synchronism to produce an explosive solution. An adiabatic theory describing the evolution of a chirping signal is developed which replicates the chirping dynamics of the simulation in the lower continuum. This theory predicts that a decaying chirping signal will terminate at the upper continuum though in the numerical simulation the hole disintegrates before the upper continuum is reached. (paper)

  12. Simulation and theory of spontaneous TAE frequency sweeping

    Science.gov (United States)

    Wang, Ge; Berk, H. L.

    2012-09-01

    A simulation model, based on the linear tip model of Rosenbluth, Berk and Van Dam (RBV), is developed to study frequency sweeping of toroidal Alfvén eigenmodes (TAEs). The time response of the background wave in the RBV model is given by a Volterra integral equation. This model captures the properties of TAE waves both in the gap and in the continuum. The simulation shows that phase space structures form spontaneously at frequencies close to the linearly predicted frequency, due to resonant particle-wave interactions and background dissipation. The frequency sweeping signals are found to chirp towards the upper and lower continua. However, the chirping signals penetrate only the lower continuum, whereupon the frequency chirps and mode amplitude increases in synchronism to produce an explosive solution. An adiabatic theory describing the evolution of a chirping signal is developed which replicates the chirping dynamics of the simulation in the lower continuum. This theory predicts that a decaying chirping signal will terminate at the upper continuum though in the numerical simulation the hole disintegrates before the upper continuum is reached.

  13. The Virtuality Continuum Revisited

    NARCIS (Netherlands)

    Nijholt, Antinus; Traum, D.; Zhai, Sh.; Kellogg, W.

    2005-01-01

    We survey the themes and the aims of a workshop devoted to the state-of-the-art virtuality continuum. In this continuum, ranging from fully virtual to real physical environments, allowing for mixed, augmented and desktop virtual reality, several perspectives can be taken. Originally, the emphasis

  14. Reproducing the nonlinear dynamic behavior of a structured beam with a generalized continuum model

    Science.gov (United States)

    Vila, J.; Fernández-Sáez, J.; Zaera, R.

    2018-04-01

    In this paper we study the coupled axial-transverse nonlinear vibrations of a kind of one dimensional structured solids by application of the so called Inertia Gradient Nonlinear continuum model. To show the accuracy of this axiomatic model, previously proposed by the authors, its predictions are compared with numeric results from a previously defined finite discrete chain of lumped masses and springs, for several number of particles. A continualization of the discrete model equations based on Taylor series allowed us to set equivalent values of the mechanical properties in both discrete and axiomatic continuum models. Contrary to the classical continuum model, the inertia gradient nonlinear continuum model used herein is able to capture scale effects, which arise for modes in which the wavelength is comparable to the characteristic distance of the structured solid. The main conclusion of the work is that the proposed generalized continuum model captures the scale effects in both linear and nonlinear regimes, reproducing the behavior of the 1D nonlinear discrete model adequately.

  15. Bound states in the continuum generated by supersymmetric quantum mechanics and phase rigidity of the corresponding wavefunctions

    International Nuclear Information System (INIS)

    Demić, Aleksandar; Milanović, Vitomir; Radovanović, Jelena

    2015-01-01

    Supersymmetric quantum mechanics (SUSYQM) is a method that can be used for generating complex potentials with entirely real spectrum with bound states in the continuum (BIC). These complex potentials are isospectral with the initial one, but SUSYQM method adds discrete BIC's at selected energies. Corresponding wavefunctions created by SUSYQM are biorthogonal and complex, hence we can discuss their phase rigidity and illustrate the application of SUSYQM on the examples of three specific potential profiles (free electron, negative Dirac potential and quantum well with infinite walls). - Highlights: • We present SUSYQM method for generating complex potentials with entirely real spectrum. • Phase rigidity and normalizability of wavefunctions in complex potential is discussed. • Numerical application is performed on three specific potential profiles.

  16. Continuum Physics

    CERN Document Server

    Hertel, Peter

    2012-01-01

    This small book on the properties of continuously distributed matter covers a huge field. It sets out the governing principles of continuum physics and illustrates them by carefully chosen examples. These examples comprise structural mechanics and elasticity, fluid media, electricity and optics, thermoelectricity, fluctuation phenomena and more, from Archimedes' principle via Brownian motion to white dwarfs. Metamaterials, pattern formation by reaction-diffusion and surface plasmon polaritons are dealt with as well as classical topics such as Stokes' formula, beam bending and buckling, crystal optics and electro- and magnetooptic effects, dielectric waveguides, Ohm's law, surface acoustic waves, to mention just some.   The set of balance equations for content, flow and production of particles, mass, charge, momentum, energy and entropy is augmented by material, or constitutive equations. They describe entire classes of materials, such as viscid fluids and gases, elastic media, dielectrics or electrical con...

  17. Broadening of white-light continuum by filamentation in BK7 glass at its zero-dispersion point

    International Nuclear Information System (INIS)

    Jiang, Jiaming; Zhong, Yue; Zheng, Yinghui; Zeng, Zhinan; Ge, Xiaochun; Li, Ruxin

    2015-01-01

    Broadening of white-light continuum is observed by filamentation of near-infrared femtosecond laser pulses with peak power exceeding the megawatt level in BK7 glass with the presence of the zero-dispersion point. The simulated results show that, due to the low dispersion at the zero-dispersion point, the broadening of white-light continuum can be wider and the filament can persist in propagating stably longer distance. - Highlights: • We observed the white-light continuum by filamentation at the zero-dispersion point. • Peak power significantly exceeding the critical value of self-focusing was used. • Wider spectral broadening was obtained around the zero-dispersion point

  18. Molecular Dynamic Simulations of Nanostructured Ceramic Materials on Parallel Computers

    International Nuclear Information System (INIS)

    Vashishta, Priya; Kalia, Rajiv

    2005-01-01

    Large-scale molecular-dynamics (MD) simulations have been performed to gain insight into: (1) sintering, structure, and mechanical behavior of nanophase SiC and SiO2; (2) effects of dynamic charge transfers on the sintering of nanophase TiO2; (3) high-pressure structural transformation in bulk SiC and GaAs nanocrystals; (4) nanoindentation in Si3N4; and (5) lattice mismatched InAs/GaAs nanomesas. In addition, we have designed a multiscale simulation approach that seamlessly embeds MD and quantum-mechanical (QM) simulations in a continuum simulation. The above research activities have involved strong interactions with researchers at various universities, government laboratories, and industries. 33 papers have been published and 22 talks have been given based on the work described in this report

  19. Well-posed two-temperature constitutive equations for stable dense fluid shock waves using molecular dynamics and generalizations of Navier-Stokes-Fourier continuum mechanics.

    Science.gov (United States)

    Hoover, Wm G; Hoover, Carol G

    2010-04-01

    Guided by molecular dynamics simulations, we generalize the Navier-Stokes-Fourier constitutive equations and the continuum motion equations to include both transverse and longitudinal temperatures. To do so we partition the contributions of the heat transfer, the work done, and the heat flux vector between the longitudinal and transverse temperatures. With shockwave boundary conditions time-dependent solutions of these equations converge to give stationary shockwave profiles. The profiles include anisotropic temperature and can be fitted to molecular dynamics results, demonstrating the utility and simplicity of a two-temperature description of far-from-equilibrium states.

  20. DDOS ATTACK DETECTION SIMULATION AND HANDLING MECHANISM

    Directory of Open Access Journals (Sweden)

    Ahmad Sanmorino

    2013-11-01

    Full Text Available In this study we discuss how to handle DDoS attack that coming from the attacker by using detection method and handling mechanism. Detection perform by comparing number of packets and number of flow. Whereas handling mechanism perform by limiting or drop the packets that detected as a DDoS attack. The study begins with simulation on real network, which aims to get the real traffic data. Then, dump traffic data obtained from the simulation used for detection method on our prototype system called DASHM (DDoS Attack Simulation and Handling Mechanism. From the result of experiment that has been conducted, the proposed method successfully detect DDoS attack and handle the incoming packet sent by attacker.

  1. Continuum symmetry restoration in lattice models with staggered fermions

    International Nuclear Information System (INIS)

    Morel, A.

    1986-09-01

    This talk is a report on results obtained by T. Jolicoeur, R. Lacaze, B. Petersson and the author: staggered fermions can be consistently interpreted as flavoured quarks in the continuum limit of asymptotically free theories on the lattice. This statement is supported by analytical results for the Gross-Neveu model at large N and for a QCD two point function, and by a numerical simulation of SU(2) quenched QCD

  2. Continuum and discrete approach in modeling biofilm development and structure: a review.

    Science.gov (United States)

    Mattei, M R; Frunzo, L; D'Acunto, B; Pechaud, Y; Pirozzi, F; Esposito, G

    2018-03-01

    The scientific community has recognized that almost 99% of the microbial life on earth is represented by biofilms. Considering the impacts of their sessile lifestyle on both natural and human activities, extensive experimental activity has been carried out to understand how biofilms grow and interact with the environment. Many mathematical models have also been developed to simulate and elucidate the main processes characterizing the biofilm growth. Two main mathematical approaches for biomass representation can be distinguished: continuum and discrete. This review is aimed at exploring the main characteristics of each approach. Continuum models can simulate the biofilm processes in a quantitative and deterministic way. However, they require a multidimensional formulation to take into account the biofilm spatial heterogeneity, which makes the models quite complicated, requiring significant computational effort. Discrete models are more recent and can represent the typical multidimensional structural heterogeneity of biofilm reflecting the experimental expectations, but they generate computational results including elements of randomness and introduce stochastic effects into the solutions.

  3. A Concentric Tube Continuum Robot with Piezoelectric Actuation for MRI-Guided Closed-Loop Targeting

    OpenAIRE

    Su, Hao; Li, Gang; Rucker, D. Caleb; Webster, Robert J.; Fischer, Gregory S.

    2016-01-01

    This paper presents the design, modeling and experimental evaluation of a magnetic resonance imaging (MRI)-compatible concentric tube continuum robotic system. This system enables MRI-guided deployment of a precurved and steerable concentric tube continuum mechanism, and is suitable for clinical applications where a curved trajectory is needed. This compact 6 degree-of-freedom (DOF) robotic system is piezoelectrically-actuated, and allows simultaneous robot motion and imaging with no visually...

  4. Changing public stigma with continuum beliefs.

    Science.gov (United States)

    Corrigan, Patrick W; Schmidt, Annie; Bink, Andrea B; Nieweglowski, Katherine; Al-Khouja, Maya A; Qin, Sang; Discont, Steve

    2017-10-01

    Given the egregious effect of public stigma on the lives of people with mental illness, researchers have sought to unpack and identify effective components of anti-stigma programs. We expect to show that continuum messages have more positive effect on stigma and affirming attitudes (beliefs that people with mental illness recover and should be personally empowered) than categorical perspectives. The effect of continuum beliefs will interact with contact strategies. A total of 598 research participants were randomly assigned to online presentations representing one of the six conditions: three messages (continuum, categorical, or neutral control) by two processes (education or contact). Participants completed measures of continuum beliefs (as a manipulation check), stigma and affirming attitudes after viewing the condition. Continuum messages had significantly better effect on views that people with mental illness are "different," a finding that interacted with contact. Continuum messages also had better effects on recovery beliefs, once again an effect that interacted significantly with contact. Implications of these findings for improving anti-stigma programs are discussed.

  5. Action simulation: time course and representational mechanisms

    Science.gov (United States)

    Springer, Anne; Parkinson, Jim; Prinz, Wolfgang

    2013-01-01

    The notion of action simulation refers to the ability to re-enact foreign actions (i.e., actions observed in other individuals). Simulating others' actions implies a mirroring of their activities, based on one's own sensorimotor competencies. Here, we discuss theoretical and experimental approaches to action simulation and the study of its representational underpinnings. One focus of our discussion is on the timing of internal simulation and its relation to the timing of external action, and a paradigm that requires participants to predict the future course of actions that are temporarily occluded from view. We address transitions between perceptual mechanisms (referring to action representation before and after occlusion) and simulation mechanisms (referring to action representation during occlusion). Findings suggest that action simulation runs in real-time; acting on newly created action representations rather than relying on continuous visual extrapolations. A further focus of our discussion pertains to the functional characteristics of the mechanisms involved in predicting other people's actions. We propose that two processes are engaged, dynamic updating and static matching, which may draw on both semantic and motor information. In a concluding section, we discuss these findings in the context of broader theoretical issues related to action and event representation, arguing that a detailed functional analysis of action simulation in cognitive, neural, and computational terms may help to further advance our understanding of action cognition and motor control. PMID:23847563

  6. A hybrid local/non-local framework for the simulation of damage and fracture

    KAUST Repository

    Azdoud, Yan

    2014-01-01

    Recent advances in non-local continuum models, notably peridynamics, have spurred a paradigm shift in solid mechanics simulation by allowing accurate mathematical representation of singularities and discontinuities. This doctoral work attempts to extend the use of this theory to a community more familiar with local continuum models. In this communication, a coupling strategy - the morphing method -, which bridges local and non-local models, is presented. This thesis employs the morphing method to ease use of the non-local model to represent problems with failure-induced discontinuities. First, we give a quick review of strategies for the simulation of discrete degradation, and suggest a hybrid local/non-local alternative. Second, we present the technical concepts involved in the morphing method and evaluate the quality of the coupling. Third, we develop a numerical tool for the simulation of the hybrid model for fracture and damage and demonstrate its capabilities on numerical model examples

  7. BCS equations in the continuum

    International Nuclear Information System (INIS)

    Sandulescu, N.; Liotta, R. J.; Wyss, R.

    1998-01-01

    The properties of nuclei close to the drip line are significantly influenced by the continuum part of the single-particle spectrum. The main role is played by the resonant states which are largely confined in the region of nuclear potential and therefore stronger coupled with the bound states in an excitation process. Resonant states are also important in the nuclei beyond the drip line. In this case the decay properties of the nucleus can be directly related to the widths of the narrow resonances occupied by the unbound nucleons. The aim of this work is to propose an alternative for evaluating the effect of the resonant part of single-particle spectrum on the pairing correlations calculated within the BCS approximation. We estimated the role of resonances in the case of the isotope 170 Sn. The Resonant-BCS (RBCS) equations are solved for the case of a seniority force. The BCS approximation based on a seniority force cannot be applied in the case of a nucleus immersed in a box if all discrete states simulating the continuum are considered. In such a case the pairing correlations will increase with the number of states in the box. In our case one can still apply a seniority force with RBCS because the effect of the continuum appears here through a finite number of physical resonances, well defined by the given mean field. Because these resonances have a spatial distribution concentrated within the region of the nuclear potential, one expects that the localization probability of nucleons, far out from the nuclear surface, to be small. The gap obtained taking correctly the contribution of resonances, according to RBCS equations, is about 1.3 MeV, while pairing gap calculated only with the bound single-particle spectrum has the value Δ = 1.10 MeV. If we introduce also the resonant states, neglecting completely their widths, the gap will increase to the value Δ = 1.880 MeV. Therefore, one cannot estimate properly the pairing correlations by supplementing the spectrum

  8. Theoretical Calculation and Validation of the Water Vapor Continuum Absorption

    Science.gov (United States)

    Ma, Qiancheng; Tipping, Richard H.

    1998-01-01

    The primary objective of this investigation is the development of an improved parameterization of the water vapor continuum absorption through the refinement and validation of our existing theoretical formalism. The chief advantage of our approach is the self-consistent, first principles, basis of the formalism which allows us to predict the frequency, temperature and pressure dependence of the continuum absorption as well as provide insights into the physical mechanisms responsible for the continuum absorption. Moreover, our approach is such that the calculated continuum absorption can be easily incorporated into satellite retrieval algorithms and climate models. Accurate determination of the water vapor continuum is essential for the next generation of retrieval algorithms which propose to use the combined constraints of multi-spectral measurements such as those under development for EOS data analysis (e.g., retrieval algorithms based on MODIS and AIRS measurements); current Pathfinder activities which seek to use the combined constraints of infrared and microwave (e.g., HIRS and MSU) measurements to improve temperature and water profile retrievals, and field campaigns which seek to reconcile spectrally-resolved and broad-band measurements such as those obtained as part of FIRE. Current widely used continuum treatments have been shown to produce spectrally dependent errors, with the magnitude of the error dependent on temperature and abundance which produces errors with a seasonal and latitude dependence. Translated into flux, current water vapor continuum parameterizations produce flux errors of order 10 W/ml, which compared to the 4 W/m' magnitude of the greenhouse gas forcing and the 1-2 W/m' estimated aerosol forcing is certainly climatologically significant and unacceptably large. While it is possible to tune the empirical formalisms, the paucity of laboratory measurements, especially at temperatures of interest for atmospheric applications, preclude tuning

  9. A survey of infrared continuum versus line radiation from metal halide lamps

    International Nuclear Information System (INIS)

    Kato, M; Herd, M T; Lawler, J E

    2008-01-01

    Near-infrared radiation (near-IR) losses from the arcs of six commercial metal halide high intensity discharge (MH-HID) lamps with various power levels and with both Na/Sc and rare earth doses were surveyed in this paper. A radiometrically calibrated Fourier transform infrared spectrometer was used. Lamps with rare earth doses have appreciably better color rendering indices (CRIs) than lamps with Na/Sc doses. The ratios of near-IR continuum emission over near-IR line emission from these six lamps were compared. The near-IR continuum dominates near-IR losses from lamps with rare earth doses and the continuum is significant, but not dominant, from lamps with Na/Sc doses. There was no strong dependence of this ratio on input power or color temperature (T c ). Total near-IR losses were estimated using absolutely calibrated, horizontal irradiance measurements. Estimated total near-IR losses were correlated with CRI. The lamps with rare earth doses yield the best CRIs, but have appreciably higher near-IR losses due primarily to continuum processes. One of these rare earth MH-HID lamps was used in a more detailed study of the microscopic physics of the continuum mechanism (Herd M T and Lawler E 2007 J. Phys. D: Appl. Phys. 40 3386)

  10. Extension versus Bending for Continuum Robots

    Directory of Open Access Journals (Sweden)

    George Grimes

    2008-11-01

    Full Text Available In this paper, we analyze the capabilities of a novel class of continuous-backbone ("continuum" robots. These robots are inspired by biological "trunks, and tentacles". However, the capabilities of established continuum robot designs, which feature controlled bending but not extension, fall short of those of their biological counterparts. In this paper, we argue that the addition of controlled extension provides dual and complementary functionality, and correspondingly enhanced performance, in continuum robots. We present an interval-based analysis to show how the inclusion of controllable extension significantly enhances the workspace and capabilities of continuum robots.

  11. Numerical simulation of self-piercing riveting process (SRP using continuum damage mechanics modelling

    Directory of Open Access Journals (Sweden)

    Nicola Bonora

    2018-04-01

    Full Text Available The extended Bonora damage model was used to investigate joinability of materials in self-piercing riveting process. This updated model formulation accounts for void nucleation and growth process and shear-controlled damage which is critical for shear fracture sensitive materials. Potential joint configurations with dissimilar materials have been investigated computationally. In particular the possible combination of DP600 steel, which is widely used in the automotive industry, with AL2024-T351, which is known to show shear fracture sensitivity, and oxygen-free pure copper, which is known to fail by void nucleation and growth, have been investigated. Preliminary numerical simulation results indicate that the damage modelling is capable to discriminate potential criticalities occurring in the SPR joining process opening the possibility for process parameters optimization and screening of candidate materials for optimum joint

  12. Comet Halley: An optical continuum study

    International Nuclear Information System (INIS)

    Hoban, S.M.

    1989-01-01

    From an analysis of narrowband CCD images of Comet Halley from 1986 January, March, and April, certain dust structures which are redder than the remainder of the dust coma have become apparent. Mie calculations suggest that this reddening is due to an enhancement of particles with sizes comparable to the observing wavelengths. Although the mass range derived from the calculations presented here is somewhat uncertain as a result of the limitations of Mie theory, these values are in the expected range derived from the calculations presented here is somewhat uncertain as a result of particle sizes which would be both sensitive to radiation pressure and significantly reddened with respect to the solar spectrum at the observing wavelengths. Thus, the red envelopes are plausibly the result of size sorting by solar radiation pressure. The red jets observed on 1986 January 10, March 1 and March 9 can then be explained by the enhanced dust flux at the jet sources, and the subsequent trapping of a relative excess of intermediate mass (i.e. red) particles into the jets which are visible in the continuum images. Analysis of narrowband photometry of the optical continuum of Comet Halley reveals no correlation between the color of the dust and heliocentric distance, phase angle, strength of the continuum or gas-to-dust ratio. The photometric data are thus consistent with a post-ejection sorting mechanism. Chemical inhomogeneities of the nucleus are therefore not necessary to explain the observed structure in the color of the dust in Comet Halley

  13. Multiscale modeling, simulations, and experiments of coating growth on nanofibers. Part II. Deposition

    International Nuclear Information System (INIS)

    Buldum, A.; Clemons, C.B.; Dill, L.H.; Kreider, K.L.; Young, G.W.; Zheng, X.; Evans, E.A.; Zhang, G.; Hariharan, S.I.

    2005-01-01

    This work is Part II of an integrated experimental/modeling investigation of a procedure to coat nanofibers and core-clad nanostructures with thin-film materials using plasma-enhanced physical vapor deposition. In the experimental effort, electrospun polymer nanofibers are coated with aluminum materials under different operating conditions to observe changes in the coating morphology. This procedure begins with the sputtering of the coating material from a target. Part I [J. Appl. Phys. 98, 044303 (2005)] focused on the sputtering aspect and transport of the sputtered material through the reactor. That reactor level model determines the concentration field of the coating material. This field serves as input into the present species transport and deposition model for the region surrounding an individual nanofiber. The interrelationships among processing factors for the transport and deposition are investigated here from a detailed modeling approach that includes the salient physical and chemical phenomena. Solution strategies that couple continuum and atomistic models are used. At the continuum scale, transport dynamics near the nanofiber are described. At the atomic level, molecular dynamics (MD) simulations are used to study the deposition and sputtering mechanisms at the coating surface. Ion kinetic energies and fluxes are passed from the continuum sheath model to the MD simulations. These simulations calculate sputtering and sticking probabilities that in turn are used to calculate parameters for the continuum transport model. The continuum transport model leads to the definition of an evolution equation for the coating-free surface. This equation is solved using boundary perturbation and level set methods to determine the coating morphology as a function of operating conditions

  14. A software platform for continuum modeling of ion channels based on unstructured mesh

    International Nuclear Information System (INIS)

    Tu, B; Bai, S Y; Xie, Y; Zhang, L B; Lu, B Z; Chen, M X

    2014-01-01

    Most traditional continuum molecular modeling adopted finite difference or finite volume methods which were based on a structured mesh (grid). Unstructured meshes were only occasionally used, but an increased number of applications emerge in molecular simulations. To facilitate the continuum modeling of biomolecular systems based on unstructured meshes, we are developing a software platform with tools which are particularly beneficial to those approaches. This work describes the software system specifically for the simulation of a typical, complex molecular procedure: ion transport through a three-dimensional channel system that consists of a protein and a membrane. The platform contains three parts: a meshing tool chain for ion channel systems, a parallel finite element solver for the Poisson–Nernst–Planck equations describing the electrodiffusion process of ion transport, and a visualization program for continuum molecular modeling. The meshing tool chain in the platform, which consists of a set of mesh generation tools, is able to generate high-quality surface and volume meshes for ion channel systems. The parallel finite element solver in our platform is based on the parallel adaptive finite element package PHG which wass developed by one of the authors [1]. As a featured component of the platform, a new visualization program, VCMM, has specifically been developed for continuum molecular modeling with an emphasis on providing useful facilities for unstructured mesh-based methods and for their output analysis and visualization. VCMM provides a graphic user interface and consists of three modules: a molecular module, a meshing module and a numerical module. A demonstration of the platform is provided with a study of two real proteins, the connexin 26 and hemolysin ion channels. (paper)

  15. Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

    Energy Technology Data Exchange (ETDEWEB)

    Zapol, Peter (Argonne National Laboratory, Argonne, IL); Bourg, Ian (Lawrence Berkeley National Laboratories, Berkeley, CA); Criscenti, Louise Jacqueline; Steefel, Carl I. (Lawrence Berkeley National Laboratories, Berkeley, CA); Schultz, Peter Andrew

    2011-10-01

    This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface.

  16. Design, modeling and control of a pneumatically actuated manipulator inspired by biological continuum structures

    International Nuclear Information System (INIS)

    Kang, Rongjie; Zheng Tianjiang; Guglielmino, Emanuele; Caldwell, Darwin G; Branson, David T

    2013-01-01

    Biological tentacles, such as octopus arms, have entirely flexible structures and virtually infinite degrees of freedom (DOF) that allow for elongation, shortening and bending at any point along the arm length. The amazing dexterity of biological tentacles has driven the growing implementation of continuum manipulators in robotic systems. This paper presents a pneumatic manipulator inspired by biological continuum structures in some of their key features and functions, such as continuum morphology, intrinsic compliance and stereotyped motions with hyper redundant DOF. The kinematics and dynamics of the manipulator are formulated and identified, and a hierarchical controller taking inspiration from the structure of an octopus nervous system is used to relate desired stereotyped motions to individual actuator inputs. Simulations and experiments are carried out to validate the model and prototype where good agreement was found between the two. (paper)

  17. Perturbative approach to continuum generation in a fiber Bragg grating.

    Science.gov (United States)

    Westbrook, P S; Nicholson, J W

    2006-08-21

    We derive a perturbative solution to the nonlinear Schrödinger equation to include the effect of a fiber Bragg grating whose bandgap is much smaller than the pulse bandwidth. The grating generates a slow dispersive wave which may be computed from an integral over the unperturbed solution if nonlinear interaction between the grating and unperturbed waves is negligible. Our approach allows rapid estimation of large grating continuum enhancement peaks from a single nonlinear simulation of the waveguide without grating. We apply our method to uniform and sampled gratings, finding good agreement with full nonlinear simulations, and qualitatively reproducing experimental results.

  18. Free vibration analysis of single-walled boron nitride nanotubes based on a computational mechanics framework

    Science.gov (United States)

    Yan, J. W.; Tong, L. H.; Xiang, Ping

    2017-12-01

    Free vibration behaviors of single-walled boron nitride nanotubes are investigated using a computational mechanics approach. Tersoff-Brenner potential is used to reflect atomic interaction between boron and nitrogen atoms. The higher-order Cauchy-Born rule is employed to establish the constitutive relationship for single-walled boron nitride nanotubes on the basis of higher-order gradient continuum theory. It bridges the gaps between the nanoscale lattice structures with a continuum body. A mesh-free modeling framework is constructed, using the moving Kriging interpolation which automatically satisfies the higher-order continuity, to implement numerical simulation in order to match the higher-order constitutive model. In comparison with conventional atomistic simulation methods, the established atomistic-continuum multi-scale approach possesses advantages in tackling atomic structures with high-accuracy and high-efficiency. Free vibration characteristics of single-walled boron nitride nanotubes with different boundary conditions, tube chiralities, lengths and radii are examined in case studies. In this research, it is pointed out that a critical radius exists for the evaluation of fundamental vibration frequencies of boron nitride nanotubes; opposite trends can be observed prior to and beyond the critical radius. Simulation results are presented and discussed.

  19. A constitutive model of soft tissue: From nanoscale collagen to tissue continuum

    KAUST Repository

    Tang, Huang; Buehler, Markus J.; Moran, Brian

    2009-01-01

    dependence of the continuum response as a function of nanoscopic structural features, providing evidence for the notion that the molecular basis for protein materials is important in defining their larger-scale mechanical properties. © 2009 Biomedical

  20. Order statistics and energy-ordered histograms: an analytical approach to continuum gamma-ray spectra

    International Nuclear Information System (INIS)

    Urrego, J.P.; Cristancho, F.

    2001-01-01

    Full text: Fusion-evaporation heavy ion collisions have enable us to explore new regions of phase space E - I, particularly high spin and excitation energy regions, where level densities are so high that modern detectors are unable to resolve individual gamma-ray transitions and consequently the resulting spectrum is continuous and undoubtedly contains a lot of new physics. In spite of that, very few experiments have been designed to extract conclusions about behavior of nuclei in continuum, thus in order to obtain a continuum spectroscopy it is necessary to apply to numerical simulations. In this sense GAMBLE a Monte Carlo based code- is a powerful tool that with some modifications allows us to test a new method to analyze the outcome of experiments focused on the properties of phase space regions in nuclear continuum: The use of Energy-Ordered Spectra (EOS) . Let's suppose that in a experiment is collected all gamma radiation emitted by a specific nucleus in a fixed intrinsic excitation energy range and that the different EOS are constructed. Although it has been shown that comparisons between such EOS and Monte Carlo simulations give information about the level density and the strength function their interpretation is not too clear because the large number of input values needed in a code like GAMBLE. On the other hand, if we could have an analytical description of EOS, the understanding of the underlying physics would be more simple because one could control exactly the involved variables and eventually simulation would be unnecessary. Promissory advances in that direction come from mathematical theory of Order Statistics (OS) In this work it is described the modified code GAMBLE and some simulated EOS for 170 Hf are shown. The simulations are made with different formulations for both level density (Fermi Gas at constant and variable temperature) and gamma strength function (GDR, single particle). Further it is described in detail how OS are employed in the

  1. Vibrational quasi-continuum in unimolecular multiphoton dissociation

    Energy Technology Data Exchange (ETDEWEB)

    Garcia Fernandez, P.; Gonzalez-Diaz, P.F.

    1987-04-01

    The vibrational quasi-continuum of the boron trifluoride molecule has been qualitatively studied and the formalism extended to treat N-normal-mode molecules. The anharmonic potential curves for the BF/sub 3/ normal modes have been calculated, and the computed anharmonicity constants have been tested against the fundamental frequencies. The potential curve of the wagging mode has been simulated by an internal rotation of one of the fluoride atoms. The vibrational-energy levels and wave functions have been calculated applying second-order perturbation theory. The quasi-continuum energy levels of BF/sub 3/ have been obtained by means of a method based in forming adequate linear combinations of wave functions belonging to the N-1 modes resulting from removing the i.r.-active mode;the associated energies have been minimized using a constrained minimization procedure. It has been found that the energy pattern of the N-1 vibrational modes possesses an energy density high enough for constituting a vibrational heat bath and, finally, it has been verified that the ''fictitious'' pattern of the active mode is included in the pattern of the N-1 modes.

  2. Haro 11: Where is the Lyman Continuum Source?

    Energy Technology Data Exchange (ETDEWEB)

    Keenan, Ryan P.; Oey, M. S. [Department of Astronomy, University of Michigan, 1085 South University Avenue, Ann Arbor, MI 48109 (United States); Jaskot, Anne E. [Department of Astronomy, Smith College, Northampton, MA 01063 (United States); James, Bethan L. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

    2017-10-10

    Identifying the mechanism by which high-energy Lyman continuum (LyC) photons escaped from early galaxies is one of the most pressing questions in cosmic evolution. Haro 11 is the best known local LyC-leaking galaxy, providing an important opportunity to test our understanding of LyC escape. The observed LyC emission in this galaxy presumably originates from one of the three bright, photoionizing knots known as A, B, and C. It is known that Knot C has strong Ly α emission, and Knot B hosts an unusually bright ultraluminous X-ray source, which may be a low-luminosity active galactic nucleus. To clarify the LyC source, we carry out ionization-parameter mapping (IPM) by obtaining narrow-band imaging from the Hubble Space Telescope WFC3 and ACS cameras to construct spatially resolved ratio maps of [O iii]/[O ii] emission from the galaxy. IPM traces the ionization structure of the interstellar medium and allows us to identify optically thin regions. To optimize the continuum subtraction, we introduce a new method for determining the best continuum scale factor derived from the mode of the continuum-subtracted, image flux distribution. We find no conclusive evidence of LyC escape from Knots B or C, but instead we identify a high-ionization region extending over at least 1 kpc from Knot A. This knot shows evidence of an extremely young age (≲1 Myr), perhaps containing very massive stars (>100 M {sub ⊙}). It is weak in Ly α , so if it is confirmed as the LyC source, our results imply that LyC emission may be independent of Ly α emission.

  3. Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

    International Nuclear Information System (INIS)

    Pourali, Meisam; Maghari, Ali; Meloni, Simone; Magaletti, Francesco; Casciola, Carlo Massimo; Ciccotti, Giovanni

    2014-01-01

    We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities are greater than the molecular scale (∼10 times the molecular size). In presence of molecular scale features some of the continuum fields (e.g., density and momentum) are in good agreement with atomistic counterparts, but are smoother. On the contrary, other fields, such as the temperature field, present very large difference with respect to reference (atomistic) ones. This is due to the limited accuracy of some of the empirical relations used in continuum models, the equation of state of the fluid in the present example

  4. Large mass limit of the continuum theories in Kaplan's formulation

    International Nuclear Information System (INIS)

    Kawano, T.; Kikukawa, Y.

    1994-01-01

    Being inspired by Kaplan's proposal for simulating chiral fermions on a lattice, we examine the continuum analogue of his domain-wall construction for two-dimensional chiral Schwinger models. Adopting a slightly unusual dimensional regularization, we explicitly evaluate the one-loop effective action in the limit that the domain-wall mass goes to infinity. For anomaly-free cases, the effective action turns out to be gauge invariant in the two-dimensional sense

  5. Continuum emission in the 1980 July 1 solar flare

    International Nuclear Information System (INIS)

    Zirin, H.; Neidig, D.F.

    1981-01-01

    Comparison of continuum measurements of the 1980 July 1 flare at Big Bear Solar Observatory and Sacramento Peak Observatory show strong blue emission kernels with the ratio of Balmer continuum (Bac):lambda3862 continuum:continuum above 4275 A to be about 10:5:1. The blue continuum at 3862 A is too strong to be explained by unresolved lines. The Bac intensity was 2.5 times the photosphere and the strongest lambda3862 continuum was 2 times the photosphere. The brightest continuum kernel occurred late in the flare, after the hard X-ray peak and related in time to an isolated peak in the 2.2 MeV line, suggesting that the continuum was excited by protons above 20 MeV

  6. Application of a Modular Particle-Continuum Method to Partially Rarefied, Hypersonic Flow

    Science.gov (United States)

    Deschenes, Timothy R.; Boyd, Iain D.

    2011-05-01

    The Modular Particle-Continuum (MPC) method is used to simulate partially-rarefied, hypersonic flow over a sting-mounted planetary probe configuration. This hybrid method uses computational fluid dynamics (CFD) to solve the Navier-Stokes equations in regions that are continuum, while using direct simulation Monte Carlo (DSMC) in portions of the flow that are rarefied. The MPC method uses state-based coupling to pass information between the two flow solvers and decouples both time-step and mesh densities required by each solver. It is parallelized for distributed memory systems using dynamic domain decomposition and internal energy modes can be consistently modeled to be out of equilibrium with the translational mode in both solvers. The MPC results are compared to both full DSMC and CFD predictions and available experimental measurements. By using DSMC in only regions where the flow is nonequilibrium, the MPC method is able to reproduce full DSMC results down to the level of velocity and rotational energy probability density functions while requiring a fraction of the computational time.

  7. The continuum of behavior guidance.

    Science.gov (United States)

    Nelson, Travis

    2013-01-01

    Behavior guidance is a continuum of techniques, basic and advanced, fundamental to the provision of quality dental care for pediatric patients. This practice must be individualized, pairing the correct method of behavior guidance with each child. To select the appropriate technique, the clinician must have a thorough understanding of each aspect of the continuum and anticipate parental expectations, child temperament, and the technical procedures necessary to complete care. By effectively using techniques within the continuum of behavior guidance, a healing relationship with the family is maintained while addressing dental disease and empowering the child to receive dental treatment throughout their lifetime. Copyright © 2013 Elsevier Inc. All rights reserved.

  8. Performance-based shape optimization of continuum structures

    International Nuclear Information System (INIS)

    Liang Qingquan

    2010-01-01

    This paper presents a performance-based optimization (PBO) method for optimal shape design of continuum structures with stiffness constraints. Performance-based design concepts are incorporated in the shape optimization theory to achieve optimal designs. In the PBO method, the traditional shape optimization problem of minimizing the weight of a continuum structure with displacement or mean compliance constraints is transformed to the problem of maximizing the performance of the structure. The optimal shape of a continuum structure is obtained by gradually eliminating inefficient finite elements from the structure until its performance is maximized. Performance indices are employed to monitor the performance of optimized shapes in an optimization process. Performance-based optimality criteria are incorporated in the PBO method to identify the optimum from the optimization process. The PBO method is used to produce optimal shapes of plane stress continuum structures and plates in bending. Benchmark numerical results are provided to demonstrate the effectiveness of the PBO method for generating the maximum stiffness shape design of continuum structures. It is shown that the PBO method developed overcomes the limitations of traditional shape optimization methods in optimal design of continuum structures. Performance-based optimality criteria presented can be incorporated in any shape and topology optimization methods to obtain optimal designs of continuum structures.

  9. Molecular dynamics simulations of classical sound absorption in a monatomic gas

    Science.gov (United States)

    Ayub, M.; Zander, A. C.; Huang, D. M.; Cazzolato, B. S.; Howard, C. Q.

    2018-05-01

    Sound wave propagation in argon gas is simulated using molecular dynamics (MD) in order to determine the attenuation of acoustic energy due to classical (viscous and thermal) losses at high frequencies. In addition, a method is described to estimate attenuation of acoustic energy using the thermodynamic concept of exergy. The results are compared against standing wave theory and the predictions of the theory of continuum mechanics. Acoustic energy losses are studied by evaluating various attenuation parameters and by comparing the changes in behavior at three different frequencies. This study demonstrates acoustic absorption effects in a gas simulated in a thermostatted molecular simulation and quantifies the classical losses in terms of the sound attenuation constant. The approach can be extended to further understanding of acoustic loss mechanisms in the presence of nanoscale porous materials in the simulation domain.

  10. Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study

    International Nuclear Information System (INIS)

    Liu, Wenyuan; Sk, Mahasin Alam; Manzhos, Sergei; Martin-Bragado, Ignacio; Benistant, Francis; Cheong, Siew Ann

    2017-01-01

    A roadblock in utilizing InGaAs for scaled-down electronic devices is its anomalous dopant diffusion behavior; specifically, existing models are not able to explain available experimental data on beryllium diffusion consistently. In this paper, we propose a more comprehensive model, taking self-interstitial migration and Be interaction with Ga and In into account. Density functional theory (DFT) calculations are first used to calculate the energy parameters and charge states of possible diffusion mechanisms. Based on the DFT results, continuum modeling and kinetic Monte Carlo simulations are then performed. The model is able to reproduce experimental Be concentration profiles. Our results suggest that the Frank-Turnbull mechanism is not likely, instead, kick-out reactions are the dominant mechanism. Due to a large reaction energy difference, the Ga interstitial and the In interstitial play different roles in the kick-out reactions, contrary to what is usually assumed. The DFT calculations also suggest that the influence of As on Be diffusion may not be negligible.

  11. Properties of warm nuclei in the quasi-continuum

    Directory of Open Access Journals (Sweden)

    Voinov A.

    2010-03-01

    Full Text Available Nuclear thermodynamic quantities are extracted from nuclear level densities measured with the CACTUS detector array at the Oslo Cyclotron Laboratory. The experiments are performed with light-particle inelastic or transfer reactions. A simple combinatorial model is used to describe the underlying mechanisms responsible for the exponential increasing level density as function of excitation energy. The calculated number of broken Cooper pairs and the parity distribution in continuum are discussed.

  12. Computer simulations of the mechanical properties of metals

    DEFF Research Database (Denmark)

    Schiøtz, Jakob; Vegge, Tejs

    1999-01-01

    Atomic-scale computer simulations can be used to gain a better understanding of the mechanical properties of materials. In this paper we demonstrate how this can be done in the case of nanocrystalline copper, and give a brief overview of how simulations may be extended to larger length scales....... Nanocrystline metals are metals with grain sizes in the nanometre range, they have a number of technologically interesting properties such as much increased hardness and yield strength. Our simulations show that the deformation mechanisms are different in these materials than in coarse-grained materials...

  13. Area Regge calculus and continuum limit

    International Nuclear Information System (INIS)

    Khatsymovsky, V.M.

    2002-01-01

    Encountered in the literature generalisations of general relativity to independent area variables are considered, the discrete (generalised Regge calculus) and continuum ones. The generalised Regge calculus can be either with purely area variables or, as we suggest, with area tensor-connection variables. Just for the latter, in particular, we prove that in analogy with corresponding statement in ordinary Regge calculus (by Feinberg, Friedberg, Lee and Ren), passing to the (appropriately defined) continuum limit yields the generalised continuum area tensor-connection general relativity

  14. Nonlinear Analysis on Cross-Correlation of Financial Time Series by Continuum Percolation System

    Science.gov (United States)

    Niu, Hongli; Wang, Jun

    We establish a financial price process by continuum percolation system, in which we attribute price fluctuations to the investors’ attitudes towards the financial market, and consider the clusters in continuum percolation as the investors share the same investment opinion. We investigate the cross-correlations in two return time series, and analyze the multifractal behaviors in this relationship. Further, we study the corresponding behaviors for the real stock indexes of SSE and HSI as well as the liquid stocks pair of SPD and PAB by comparison. To quantify the multifractality in cross-correlation relationship, we employ multifractal detrended cross-correlation analysis method to perform an empirical research for the simulation data and the real markets data.

  15. Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

    Science.gov (United States)

    Langhoff, P. W.; Winstead, C. L.

    Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

  16. Pitfall in quantum mechanical/molecular mechanical molecular dynamics simulation of small solutes in solution.

    Science.gov (United States)

    Hu, Hao; Liu, Haiyan

    2013-05-30

    Developments in computing hardware and algorithms have made direct molecular dynamics simulation with the combined quantum mechanical/molecular mechanical methods affordable for small solute molecules in solution, in which much improved accuracy can be obtained via the quantum mechanical treatment of the solute molecule and even sometimes water molecules in the first solvation shell. However, unlike the conventional molecular mechanical simulations of large molecules, e.g., proteins, in solutions, special care must be taken in the technical details of the simulation, including the thermostat of the solute/solvent system, so that the conformational space of the solute molecules can be properly sampled. We show here that the common setup for classical molecular mechanical molecular dynamics simulations, such as the Berendsen or single Nose-Hoover thermostat, and/or rigid water models could lead to pathological sampling of the solutes' conformation. In the extreme example of a methanol molecule in aqueous solution, improper and sluggish setups could generate two peaks in the distribution of the O-H bond length. We discuss the factors responsible for this somewhat unexpected result and evoke a simple and ancient technical fix-up to resolve this problem.

  17. Some aspects of continuum physics used in fuel pin modeling

    International Nuclear Information System (INIS)

    Bard, F.E.

    1975-06-01

    The mathematical formulation used in fuel pin modeling is described. Fuel pin modeling is not a simple extension of the experimental and interpretative methods used in classical mechanics. New concepts are needed to describe materials in a reactor environment. Some aspects of continuum physics used to develop these new constitutive equations for fuel pins are presented. (U.S.)

  18. A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

    Science.gov (United States)

    Shishehbor, Mehdi; Dri, Fernando L.; Moon, Robert J.; Zavattieri, Pablo D.

    2018-02-01

    We present a continuum-based structural model to study the mechanical behavior of cellulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and non-bonded interactions and their behavior is obtained from atomistic simulations. Our results indicates that the major contribution to the tensile and bending stiffness is mainly due to the cellulose chain stiffness, and the shear behavior is mainly governed by Van der Waals (VdW) forces. In addition, we report a negligible torsional stiffness, which may explain the CNC tendency to easily twist under very small or nonexistent torques. In addition, the sensitivity of geometrical imperfection on the mechanical properties using an analytical model of the CNC structure was investigated. Our results indicate that the presence of imperfections have a small influence on the majority of the elastic properties. Finally, it is shown that a simple homogeneous and orthotropic representation of a CNC under bending underestimates the contribution of non-bonded interaction leading up to 60% error in the calculation of the bending stiffness of CNCs. On the other hand, the proposed model can lead to more accurate predictions of the elastic behavior of CNCs. This is the first step toward the development of a more efficient model that can be used to model the inelastic behavior of single and multiple CNCs.

  19. Continuum of eLearning: 2012 Project Summary Report

    Science.gov (United States)

    2012-10-01

    multimedia, and Continuum of eLearning | Purpose and Vision 19 << UNCLASSIFIED>> (limited) situated learning. Future versions of the CoL self-paced...Continuum of eLearning : 2012 Project Summary Report Continuum of eLearning The Next Evolution of Joint Training on JKO October 2012 Joint...Technical Report November 2011 – August 2012 Continuum of eLearning : 2012 Project Summary Report N00140-06-D-0060 David T. Fautua, Sae Schatz, Andrea

  20. Continuum spectra in light-ion reactions

    Energy Technology Data Exchange (ETDEWEB)

    Tamura, T.; Udagawa, T. [Texas Univ., Austin (USA). Dept. of Physics; Ikegami, H.; Muraoka, M [eds.

    1980-01-01

    Recent developments in the use of multi-step direct reaction method, to fit continuum cross sections of light-ion reactions, are reviewed. There has been a long-standing difficulty in reproducing sufficiently large (p, p') continuum cross section, but it has now been all but removed. It will be discussed in some detail, how this was achieved. Analyses of very recent data on analyzing powers in the continuum of (p, p') and (p, ..cap alpha..) reactions will also be discussed. Finally, analysis of the breakup of h into d and p will be presented.

  1. Giant resonances in the deformed continuum

    International Nuclear Information System (INIS)

    Nakatsukasa, T.; Yabana, K.

    2004-01-01

    Giant resonances in the continuum for deformed nuclei are studied with the time-dependent Hartree-Fock (TDHF) theory in real time and real space. The continuum effect is effectively taken into account by introducing a complex Absorbing Boundary Condition (ABC). (orig.)

  2. A 3D Orthotropic Elastic Continuum Damage Material Model

    Energy Technology Data Exchange (ETDEWEB)

    English, Shawn Allen [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Brown, Arthur A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2013-08-01

    A three dimensional orthotropic elastic constitutive model with continuum damage is implemented for polymer matrix composite lamina. Damage evolves based on a quadratic homogeneous function of thermodynamic forces in the orthotropic planes. A small strain formulation is used to assess damage. In order to account for large deformations, a Kirchhoff material formulation is implemented and coded for numerical simulation in Sandia’s Sierra Finite Element code suite. The theoretical formulation is described in detail. An example of material parameter determination is given and an example is presented.

  3. The shadow continuum : testing the records continuum model through the Djogdja Documenten and the migrated archives

    NARCIS (Netherlands)

    Karabinos, Michael Joseph

    2015-01-01

    This dissertation tests the universal suitability of the records continuum model by using two cases from the decolonization of Southeast Asia. The continuum model is a new model of records visualization invented in the 1990s that sees records as free to move throughout four ‘dimensions’ rather than

  4. A New Approach to the Modeling and Analysis of Fracture through Extension of Continuum Mechanics to the Nanoscale

    KAUST Repository

    Sendova, T.

    2010-02-15

    In this paper we focus on the analysis of the partial differential equations arising from a new approach to modeling brittle fracture based on an extension of continuum mechanics to the nanoscale. It is shown that ascribing constant surface tension to the fracture surfaces and using the appropriate crack surface boundary condition given by the jump momentum balance leads to a sharp crack opening profile at the crack tip but predicts logarithmically singular crack tip stress. However, a modified model, where the surface excess property is responsive to the curvature of the fracture surfaces, yields bounded stresses and a cusp-like opening profile at the crack tip. Further, two possible fracture criteria in the context of the new theory are discussed. The first is an energy-based crack growth condition, while the second employs the finite crack tip stress the model predicts. The classical notion of energy release rate is based upon the singular solution, whereas for the modeling approach adopted here, a notion analogous to the energy release rate arises through a different mechanism associated with the rate of working of the surface excess properties at the crack tip. © The Author(s), 2010.

  5. 2-d Simulations of Test Methods

    DEFF Research Database (Denmark)

    Thrane, Lars Nyholm

    2004-01-01

    One of the main obstacles for the further development of self-compacting concrete is to relate the fresh concrete properties to the form filling ability. Therefore, simulation of the form filling ability will provide a powerful tool in obtaining this goal. In this paper, a continuum mechanical...... approach is presented by showing initial results from 2-d simulations of the empirical test methods slump flow and L-box. This method assumes a homogeneous material, which is expected to correspond to particle suspensions e.g. concrete, when it remains stable. The simulations have been carried out when...... using both a Newton and Bingham model for characterisation of the rheological properties of the concrete. From the results, it is expected that both the slump flow and L-box can be simulated quite accurately when the model is extended to 3-d and the concrete is characterised according to the Bingham...

  6. QuVis interactive simulations: tools to support quantum mechanics instruction

    Science.gov (United States)

    Kohnle, Antje

    2015-04-01

    Quantum mechanics holds a fascination for many students, but its mathematical complexity and counterintuitive results can present major barriers. The QuVis Quantum Mechanics Visualization Project (www.st-andrews.ac.uk/physics/quvis) aims to overcome these issues through the development and evaluation of interactive simulations with accompanying activities for the learning and teaching of quantum mechanics. Over 90 simulations are now available on the QuVis website. One collection of simulations is embedded in the Institute of Physics Quantum Physics website (quantumphysics.iop.org), which consists of freely available resources for an introductory course in quantum mechanics starting from two-level systems. Simulations support model-building by reducing complexity, focusing on fundamental ideas and making the invisible visible. They promote engaged exploration, sense-making and linking of multiple representations, and include high levels of interactivity and direct feedback. Simulations are research-based and evaluation with students informs all stages of the development process. Simulations are iteratively refined using student feedback in individual observation sessions and in-class trials. Evaluation has shown that the simulations can help students learn quantum mechanics concepts at both the introductory and advanced undergraduate level and that students perceive simulations to be beneficial to their learning. Recent activity includes the launch of a new collection of HTML5 simulations that run on both desktop and tablet-based devices and the introduction of a goal and reward structure in simulations through the inclusion of challenges. This presentation will give an overview of the QuVis resources, highlight recent work and outline future plans. QuVis is supported by the UK Institute of Physics, the UK Higher Education Academy and the University of St Andrews.

  7. Continuum capture in the three-body problem

    International Nuclear Information System (INIS)

    Sellin, I.A.

    1980-01-01

    The three-body problem, especially the problem of electron capture to the continuum in heavy particle collisions is reviewed. Major topics covered include: second born-induced asymmetry in electron capture to the continuum; historical context, links to other tests of atomic scattering theory; experiments characterizing the velocity distribution of ECC electrons; other atomic physics tests of high velocity Born expansions; atom capture; capture by positrons; and pion capture to the continuum

  8. Representative volume size: A comparison of statistical continuum mechanics and statistical physics

    Energy Technology Data Exchange (ETDEWEB)

    AIDUN,JOHN B.; TRUCANO,TIMOTHY G.; LO,CHI S.; FYE,RICHARD M.

    1999-05-01

    In this combination background and position paper, the authors argue that careful work is needed to develop accurate methods for relating the results of fine-scale numerical simulations of material processes to meaningful values of macroscopic properties for use in constitutive models suitable for finite element solid mechanics simulations. To provide a definite context for this discussion, the problem is couched in terms of the lack of general objective criteria for identifying the size of the representative volume (RV) of a material. The objective of this report is to lay out at least the beginnings of an approach for applying results and methods from statistical physics to develop concepts and tools necessary for determining the RV size, as well as alternatives to RV volume-averaging for situations in which the RV is unmanageably large. The background necessary to understand the pertinent issues and statistical physics concepts is presented.

  9. Continuum viscoplastic simulation of a granular column collapse on large slopes : μ(I) rheology and lateral wall effects

    Science.gov (United States)

    Martin, Nathan; Mangeney, Anne; Ionescu, Ioan; Bouchut, Francois

    2016-04-01

    The description of the mechanical behaviour of granular flows and in particular of the static/flowing transition is still an open and challenging issue with strong implication for hazard assessment [{Delannay et al.}, 2016]. In particular, {detailed quantitative} comparison between numerical models and observations is necessary to go further in this direction. We simulate here dry granular flows resulting from the collapse of granular columns on an inclined channel (from horizontal to 22^o) and compare precisely the results with laboratory experiments performed by {Mangeney et al.} [2010] and {Farin et al.} [2014]. Incompressibility is assumed despite the dilatancy observed in the experiments (up to 10%). The 2-D model is based on the so-called μ(I) rheology that induces a Drucker-Prager yield stress and a variable viscosity. A nonlinear Coulomb friction term, representing the friction on the lateral walls of the channel is added to the model. We demonstrate that this term is crucial to accurately reproduce granular collapses on slopes higher than 10o whereas it remains of little effect on horizontal slope [{Martin et al.}, 2016]. We show that the use of a variable or a constant viscosity does not change significantly the results provided that these viscosities are of the same order [{Ionescu et al.}, 2015]. However, only a fine tuning of the constant viscosity (η = 1 Pa.s) makes it possible to predict the slow propagation phase observed experimentally on large slopes. This was not possible when using, without tuning, the variable viscosity calculated from the μ(I) rheology with the parameters estimated from experiments. Finally, we discuss the well-posedness of the model with variable and constant viscosity based in particular on the development of shear bands observed in the numerical simulations. References Delannay, R., Valance, A., Mangeney, A., Roche, O., and Richard, P., 2016. Granular and particle-laden flows: from laboratory experiments to field

  10. Simulating spontaneous aseismic and seismic slip events on evolving faults

    Science.gov (United States)

    Herrendörfer, Robert; van Dinther, Ylona; Pranger, Casper; Gerya, Taras

    2017-04-01

    Plate motion along tectonic boundaries is accommodated by different slip modes: steady creep, seismic slip and slow slip transients. Due to mainly indirect observations and difficulties to scale results from laboratory experiments to nature, it remains enigmatic which fault conditions favour certain slip modes. Therefore, we are developing a numerical modelling approach that is capable of simulating different slip modes together with the long-term fault evolution in a large-scale tectonic setting. We extend the 2D, continuum mechanics-based, visco-elasto-plastic thermo-mechanical model that was designed to simulate slip transients in large-scale geodynamic simulations (van Dinther et al., JGR, 2013). We improve the numerical approach to accurately treat the non-linear problem of plasticity (see also EGU 2017 abstract by Pranger et al.). To resolve a wide slip rate spectrum on evolving faults, we develop an invariant reformulation of the conventional rate-and-state dependent friction (RSF) and adapt the time step (Lapusta et al., JGR, 2000). A crucial part of this development is a conceptual ductile fault zone model that relates slip rates along discrete planes to the effective macroscopic plastic strain rates in the continuum. We test our implementation first in a simple 2D setup with a single fault zone that has a predefined initial thickness. Results show that deformation localizes in case of steady creep and for very slow slip transients to a bell-shaped strain rate profile across the fault zone, which suggests that a length scale across the fault zone may exist. This continuum length scale would overcome the common mesh-dependency in plasticity simulations and question the conventional treatment of aseismic slip on infinitely thin fault zones. We test the introduction of a diffusion term (similar to the damage description in Lyakhovsky et al., JMPS, 2011) into the state evolution equation and its effect on (de-)localization during faster slip events. We compare

  11. Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations.

    Science.gov (United States)

    McCann, Billy W; McFarland, Stuart; Acevedo, Orlando

    2015-08-13

    Experimental free energies of tautomerization, ΔGT, were used to benchmark the gas-phase predictions of 17 different quantum mechanical methods and eight basis sets for seven keto-enol tautomer pairs dominated by their enolic form. The G4 method and M06/6-31+G(d,p) yielded the most accurate results, with mean absolute errors (MAE's) of 0.95 and 0.71 kcal/mol, respectively. Using these two theory levels, the solution-phase ΔGT values for 23 unique tautomer pairs composed of aliphatic ketones, β-dicarbonyls, and heterocycles were computed in multiple protic and aprotic solvents. The continuum solvation models, namely, polarizable continuum model (PCM), polarizable conductor calculation model (CPCM), and universal solvation model (SMD), gave relatively similar MAE's of ∼1.6-1.7 kcal/mol for G4 and ∼1.9-2.0 kcal/mol with M06/6-31+G(d,p). Partitioning the tautomer pairs into their respective molecular types, that is, aliphatic ketones, β-dicarbonyls, and heterocycles, and separating out the aqueous versus nonaqueous results finds G4/PCM utilizing the UA0 cavity to be the overall most accurate combination. Free energies of activation, ΔG(‡), for the base-catalyzed keto-enol interconversion of 2-nitrocyclohexanone were also computed using six bases and five solvents. The M06/6-31+G(d,p) reproduced the ΔG(‡) with MAE's of 1.5 and 1.8 kcal/mol using CPCM and SMD, respectively, for all combinations of base and solvent. That specific enolization was previously proposed to proceed via a concerted mechanism in less polar solvents but shift to a stepwise mechanism in more polar solvents. However, the current calculations suggest that the stepwise mechanism operates in all solvents.

  12. Biomechanics trends in modeling and simulation

    CERN Document Server

    Ogden, Ray

    2017-01-01

    The book presents a state-of-the-art overview of biomechanical and mechanobiological modeling and simulation of soft biological tissues. Seven well-known scientists working in that particular field discuss topics such as biomolecules, networks and cells as well as failure, multi-scale, agent-based, bio-chemo-mechanical and finite element models appropriate for computational analysis. Applications include arteries, the heart, vascular stents and valve implants as well as adipose, brain, collagenous and engineered tissues. The mechanics of the whole cell and sub-cellular components as well as the extracellular matrix structure and mechanotransduction are described. In particular, the formation and remodeling of stress fibers, cytoskeletal contractility, cell adhesion and the mechanical regulation of fibroblast migration in healing myocardial infarcts are discussed. The essential ingredients of continuum mechanics are provided. Constitutive models of fiber-reinforced materials with an emphasis on arterial walls ...

  13. A 3D steady-state model of a tendon-driven continuum soft manipulator inspired by the octopus arm

    International Nuclear Information System (INIS)

    Renda, F; Cianchetti, M; Giorelli, M; Arienti, A; Laschi, C

    2012-01-01

    Control and modelling of continuum robots are challenging tasks for robotic researchers. Most works on modelling are limited to piecewise constant curvature. In many cases they neglect to model the actuators or avoid a continuum approach. In particular, in the latter case this leads to a complex model hardly implemented. In this work, a geometrically exact steady-state model of a tendon-driven manipulator inspired by the octopus arm is presented. It takes a continuum approach, fast enough to be implemented in the control law, and includes a model of the actuation system. The model was experimentally validated and the results are reported. In conclusion, the model presented can be used as a tool for mechanical design of continuum tendon-driven manipulators, for planning control strategies or as internal model in an embedded system. (paper)

  14. Continuum-Kinetic Models and Numerical Methods for Multiphase Applications

    Science.gov (United States)

    Nault, Isaac Michael

    This thesis presents a continuum-kinetic approach for modeling general problems in multiphase solid mechanics. In this context, a continuum model refers to any model, typically on the macro-scale, in which continuous state variables are used to capture the most important physics: conservation of mass, momentum, and energy. A kinetic model refers to any model, typically on the meso-scale, which captures the statistical motion and evolution of microscopic entitites. Multiphase phenomena usually involve non-negligible micro or meso-scopic effects at the interfaces between phases. The approach developed in the thesis attempts to combine the computational performance benefits of a continuum model with the physical accuracy of a kinetic model when applied to a multiphase problem. The approach is applied to modeling a single particle impact in Cold Spray, an engineering process that intimately involves the interaction of crystal grains with high-magnitude elastic waves. Such a situation could be classified a multiphase application due to the discrete nature of grains on the spatial scale of the problem. For this application, a hyper elasto-plastic model is solved by a finite volume method with approximate Riemann solver. The results of this model are compared for two types of plastic closure: a phenomenological macro-scale constitutive law, and a physics-based meso-scale Crystal Plasticity model.

  15. Examination of the use of continuum versus discontinuum models for design and performance assessment for the Yucca Mountain site

    International Nuclear Information System (INIS)

    Board, M.

    1989-08-01

    This report examines the use of continuum and discontinuum numerical methods for analysis of the thermomechanical response of the rock mass at Yucca Mountain. Continuum numerical methods consider the rock to be a solid, unfractured body, whereas the discontinuum method is formulated specifically to account for the effects of discrete fractures. The fractures within the rock introduce overall non-linear material response due to slip and separation of rock blocks. Continuum models attempt to simulate this response through the use of non-linear constitutive laws. Discontinuum methods attempt to simulate the true response of the rock mass by correctly modeling the behavior of the joints as well as the deformability of the intact rock blocks. It is shown that, as the joint spacing, s, becomes small with respect to the size of the excavations, the behavior of the jointed rock approaches that of a solid with a form of elasto-plastic constitutive behavior. It is concluded that a continuum model with a form of ''ubiquitous'' or ''compliant joint'' plasticity law is probably sufficient for analysis of the thermomechanical response of excavations in welded tuff. However, one of the questions concerning Yucca Mountain which remains is the effect of fault structures on the stability performance of the repository, particularly under thermal and dynamic loads. Here, a true discontinuum approach seems necessary. 45 refs., 42 figs., 4 tabs

  16. Multiscale Simulations Using Particles

    DEFF Research Database (Denmark)

    Walther, Jens Honore

    vortex methods for problems in continuum fluid dynamics, dissipative particle dynamics for flow at the meso scale, and atomistic molecular dynamics simulations of nanofluidic systems. We employ multiscale techniques to breach the atomistic and continuum scales to study fundamental problems in fluid...... dynamics. Recent work on the thermophoretic motion of water nanodroplets confined inside carbon nanotubes, and multiscale techniques for polar liquids will be discussed in detail at the symposium....

  17. Complexity and multifractal behaviors of multiscale-continuum percolation financial system for Chinese stock markets

    Science.gov (United States)

    Zeng, Yayun; Wang, Jun; Xu, Kaixuan

    2017-04-01

    A new financial agent-based time series model is developed and investigated by multiscale-continuum percolation system, which can be viewed as an extended version of continuum percolation system. In this financial model, for different parameters of proportion and density, two Poisson point processes (where the radii of points represent the ability of receiving or transmitting information among investors) are applied to model a random stock price process, in an attempt to investigate the fluctuation dynamics of the financial market. To validate its effectiveness and rationality, we compare the statistical behaviors and the multifractal behaviors of the simulated data derived from the proposed model with those of the real stock markets. Further, the multiscale sample entropy analysis is employed to study the complexity of the returns, and the cross-sample entropy analysis is applied to measure the degree of asynchrony of return autocorrelation time series. The empirical results indicate that the proposed financial model can simulate and reproduce some significant characteristics of the real stock markets to a certain extent.

  18. Patients' experiences with continuum of care across hospitals. A multilevel analysis of Consumer Quality Index Continuum of Care

    NARCIS (Netherlands)

    Kollen, Boudewijn J.; Groenier, Klaas H.; Berendsen, Annette J.

    Objective: Communication between professionals is essential because it contributes to an optimal continuum of care. Whether patients experience adequate continuum of care is uncertain. To address this, a questionnaire was developed to elucidate this care process from a patients' perspective. In this

  19. Application of simulation techniques in the probabilistic fracture mechanics

    International Nuclear Information System (INIS)

    De Ruyter van Steveninck, J.L.

    1995-03-01

    The Monte Carlo simulation is applied on a model of the fracture mechanics in order to assess the applicability of this simulation technique in the probabilistic fracture mechanics. By means of the fracture mechanics model the brittle fracture of a steel container or pipe with defects can be predicted. By means of the Monte Carlo simulation also the uncertainty regarding failures can be determined. Based on the variations in the toughness of the fracture and the defect dimensions the distribution of the chance of failure is determined. Also attention is paid to the impact of dependency between uncertain variables. Furthermore, the influence of the applied distributions of the uncertain variables and non-destructive survey on the chance of failure is analyzed. The Monte Carlo simulation results agree quite well with the results of other methods from the probabilistic fracture mechanics. If an analytic expression can be found for the chance of failure, it is possible to determine the variation of the chance of failure, next to an estimation of the chance of failure. It also appears that the dependency between the uncertain variables has a large impact on the chance of failure. It is also concluded from the simulation that the chance of failure strongly depends on the crack depth, and therefore of the distribution of the crack depth. 15 figs., 7 tabs., 12 refs

  20. Application of Modern Simulation Technology in Mechanical Outstanding Engineer Training

    Directory of Open Access Journals (Sweden)

    Gongfa Li

    2014-03-01

    Full Text Available This text has described the relationship between outstanding engineer training and modern simulation technology, have recommended the characteristics of mechanical outstanding engineer in detail. Aiming at the importance of the teaching practice link to course of theory of mechanics, mechanical design and mechanical signal analysis, have expounded the function of modern simulation technology in the mechanical outstanding engineer training, especially on teaching practice in the theory of mechanics, mechanical design and mechanical signal analysis. It has the advantages of economizing the teaching cost, overcoming the hardware constrains, model prediction, promoting student's innovation and manipulative ability, so can popularize and develop in a more cost-effective manner in the university.

  1. Alfven continuum with toroidicity

    International Nuclear Information System (INIS)

    Riyopoulos, S.; Mahajan, S.M.

    1985-06-01

    The symmetry property of the MHD wave propagation operator is utilized to express the toroidal eigenmodes as a superposition of the mutually orthogonal cylindrical modes. Because of the degeneracy among cylindrical modes with the same frequency but resonant surfaces of different helicity the toroidal perturbation produces a zeroth order mixing of the above modes. The toroidal eigenmodes of frequency ω 0 2 have multiple resonant surfaces, with each surface shifted relative to its cylindrical position and carrying a multispectral content. Thus a single helicity toroidal antenna of frequency ω 0 couples strongly to all different helicity resonant surfaces with matching local Alfven frequency. Zeroth order coupling between modes in the continuum and global Alfven modes also results from toroidicity and degeneracy. Our perturbation technique is the MHD counterpart of the quantum mechanical methods and is applicable through the entire range of the MHD spectrum

  2. Component-based framework for subsurface simulations

    International Nuclear Information System (INIS)

    Palmer, B J; Fang, Yilin; Hammond, Glenn; Gurumoorthi, Vidhya

    2007-01-01

    Simulations in the subsurface environment represent a broad range of phenomena covering an equally broad range of scales. Developing modelling capabilities that can integrate models representing different phenomena acting at different scales present formidable challenges both from the algorithmic and computer science perspective. This paper will describe the development of an integrated framework that will be used to combine different models into a single simulation. Initial work has focused on creating two frameworks, one for performing smooth particle hydrodynamics (SPH) simulations of fluid systems, the other for performing grid-based continuum simulations of reactive subsurface flow. The SPH framework is based on a parallel code developed for doing pore scale simulations, the continuum grid-based framework is based on the STOMP (Subsurface Transport Over Multiple Phases) code developed at PNNL Future work will focus on combining the frameworks together to perform multiscale, multiphysics simulations of reactive subsurface flow

  3. Scissors strength in the quasi-continuum of actinides

    Directory of Open Access Journals (Sweden)

    Guttormsen M.

    2014-03-01

    Full Text Available The M1-scissors resonance has been measured for the first time in the quasi-continuum of actinides. The strength and position of the resonances in 231,232,233Th were determined by particle-γ coincidences using deuteron induced reactions on a 232Th target. The residual nuclei show a strong integrated strength of BM1 = 9 − 11 µn2 in the Eγ = 1.0 − 3.5 MeV region. The presence of the scissors resonance modifies significantly the (n,γ cross section, which has impact on fuel-cycle simulations of fast nuclear reactors and nucleosynthesis in explosive stellar environments.

  4. Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

    Science.gov (United States)

    Bardhan, Jaydeep P; Knepley, Matthew G; Anitescu, Mihai

    2009-03-14

    The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

  5. Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

    Energy Technology Data Exchange (ETDEWEB)

    Bardhan, J. P.; Knepley, M. G.; Anitescu, M. (Biosciences Division); ( MCS); (Rush Univ.)

    2009-03-01

    The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

  6. 3D simulation of friction stir welding based on movable cellular automaton method

    Science.gov (United States)

    Eremina, Galina M.

    2017-12-01

    The paper is devoted to a 3D computer simulation of the peculiarities of material flow taking place in friction stir welding (FSW). The simulation was performed by the movable cellular automaton (MCA) method, which is a representative of particle methods in mechanics. Commonly, the flow of material in FSW is simulated based on computational fluid mechanics, assuming the material as continuum and ignoring its structure. The MCA method considers a material as an ensemble of bonded particles. The rupture of interparticle bonds and the formation of new bonds enable simulations of crack nucleation and healing as well as mas mixing and microwelding. The simulation results showed that using pins of simple shape (cylinder, cone, and pyramid) without a shoulder results in small displacements of plasticized material in workpiece thickness directions. Nevertheless, the optimal ratio of longitudinal velocity to rotational speed makes it possible to transport the welded material around the pin several times and to produce a joint of good quality.

  7. Continuum mechanics through the eighteenth and nineteenth centuries historical perspectives from John Bernoulli (1727) to Ernst Hellinger (1914)

    CERN Document Server

    Maugin, Gérard A

    2014-01-01

    Conceived as a series of more or less autonomous essays, the present book critically exposes the initial developments of continuum thermo-mechanics in a post Newtonian period extending from the creative works of the Bernoullis to the First World war, i.e., roughly during first the “Age of reason” and next the “Birth of the modern world”. The emphasis is rightly placed on the original contributions from the “Continental” scientists (the Bernoulli family, Euler, d’Alembert, Lagrange, Cauchy, Piola, Duhamel, Neumann, Clebsch, Kirchhoff, Helmholtz, Saint-Venant, Boussinesq, the Cosserat brothers, Caratheodory) in competition with their British peers (Green, Kelvin, Stokes, Maxwell, Rayleigh, Love,..). It underlines the main breakthroughs as well as the secondary ones. It highlights the role of scientists who left essential prints in this history of scientific ideas. The book shows how the formidable developments that blossomed in the twentieth century (and perused in a previous book of the author in...

  8. Handsheet formation and mechanical testing via fiber-level simulations

    Science.gov (United States)

    Leonard H. Switzer; Daniel J. Klingenberg; C. Tim Scott

    2004-01-01

    A fiber model and simulation method are employed to investigate the mechanical response of planar fiber networks subjected to elongational deformation. The simulated responses agree qualitatively with numerous experimental observations. suggesting that such simulation methods may be useful for probing the relationships between fiber properties and interactions and the...

  9. Mechanical Contact Experiments and Simulations

    DEFF Research Database (Denmark)

    Nielsen, Chris Valentin; Martins, P; Zhang, W.

    2011-01-01

    Mechanical contact is studied under dynamic development by means of a combined numerical and experimental investigation. The experiments are designed to allow dynamical development of non-planar contact areas with significant expansion in all three directions as the load is increased. Different....... The overall investigation serves for testing and validating the numerical implementation of the mechanical contact, which is one of the main contributions to a system intended for 3D simulation of resistance welding. Correct modelling of contact between parts to be welded, as well as contact with electrodes......, is crucial for satisfactory modelling of the resistance welding process. The resistance heating at the contact interfaces depends on both contact area and pressure, and as the contact areas develop dynamically, the presented tests are relevant for assessing the validity and accuracy of the mechanical contact...

  10. Interactive Simulations to Support Quantum Mechanics Instruction for Chemistry Students

    Science.gov (United States)

    Kohnle, Antje; Benfield, Cory; Hahner, Georg; Paetkau, Mark

    2017-01-01

    The QuVis Quantum Mechanics Visualization Project provides freely available research-based interactive simulations with accompanying activities for the teaching and learning of quantum mechanics across a wide range of topics and levels. This article gives an overview of some of the simulations and describes their use in an introductory physical…

  11. Lattice gravity near the continuum limit

    International Nuclear Information System (INIS)

    Feinberg, G.; Friedberg, R.; Lee, T.D.; Ren, H.C.

    1984-01-01

    We prove that the lattice gravity always approaches the usual continuum limit when the link length l -> 0, provided that certain general boundary conditions are satisfied. This result holds for any lattice, regular or irregular. Furthermore, for a given lattice, the deviation from its continuum limit can be expressed as a power series in l 2 . General formulas for such a perturbative calculation are given, together with a number of illustrative examples, including the graviton propagator. The lattice gravity satisfies all the invariance properties of Einstein's theory of general relativity. In addition, it is symmetric under a new class of transformations that are absent in the usual continuum theory. The possibility that the lattice theory (with a nonzero l) may be more fundamental is discussed. (orig.)

  12. 3D Progressive Damage Modeling for Laminated Composite Based on Crack Band Theory and Continuum Damage Mechanics

    Science.gov (United States)

    Wang, John T.; Pineda, Evan J.; Ranatunga, Vipul; Smeltzer, Stanley S.

    2015-01-01

    A simple continuum damage mechanics (CDM) based 3D progressive damage analysis (PDA) tool for laminated composites was developed and implemented as a user defined material subroutine to link with a commercially available explicit finite element code. This PDA tool uses linear lamina properties from standard tests, predicts damage initiation with an easy-to-implement Hashin-Rotem failure criteria, and in the damage evolution phase, evaluates the degradation of material properties based on the crack band theory and traction-separation cohesive laws. It follows Matzenmiller et al.'s formulation to incorporate the degrading material properties into the damaged stiffness matrix. Since nonlinear shear and matrix stress-strain relations are not implemented, correction factors are used for slowing the reduction of the damaged shear stiffness terms to reflect the effect of these nonlinearities on the laminate strength predictions. This CDM based PDA tool is implemented as a user defined material (VUMAT) to link with the Abaqus/Explicit code. Strength predictions obtained, using this VUMAT, are correlated with test data for a set of notched specimens under tension and compression loads.

  13. Continuum Level Density in Complex Scaling Method

    International Nuclear Information System (INIS)

    Suzuki, R.; Myo, T.; Kato, K.

    2005-01-01

    A new calculational method of continuum level density (CLD) at unbound energies is studied in the complex scaling method (CSM). It is shown that the CLD can be calculated by employing the discretization of continuum states in the CSM without any smoothing technique

  14. A multiscale quantum mechanics/electromagnetics method for device simulations.

    Science.gov (United States)

    Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

    2015-04-07

    Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.

  15. Quantum mechanical simulation methods for studying biological systems

    International Nuclear Information System (INIS)

    Bicout, D.; Field, M.

    1996-01-01

    Most known biological mechanisms can be explained using fundamental laws of physics and chemistry and a full understanding of biological processes requires a multidisciplinary approach in which all the tools of biology, chemistry and physics are employed. An area of research becoming increasingly important is the theoretical study of biological macromolecules where numerical experimentation plays a double role of establishing a link between theoretical models and predictions and allowing a quantitative comparison between experiments and models. This workshop brought researchers working on different aspects of the development and application of quantum mechanical simulation together, assessed the state-of-the-art in the field and highlighted directions for future research. Fourteen lectures (theoretical courses and specialized seminars) deal with following themes: 1) quantum mechanical calculations of large systems, 2) ab initio molecular dynamics where the calculation of the wavefunction and hence the energy and forces on the atoms for a system at a single nuclear configuration are combined with classical molecular dynamics algorithms in order to perform simulations which use a quantum mechanical potential energy surface, 3) quantum dynamical simulations, electron and proton transfer processes in proteins and in solutions and finally, 4) free seminars that helped to enlarge the scope of the workshop. (N.T.)

  16. Mathematical and Computational Aspects Related to Soil Modeling and Simulation

    Science.gov (United States)

    2017-09-26

    and simulation challenges at the interface of applied math (homogenization, handling of discontinuous behavior, discrete vs. continuum representations...topics: a) Visco-elasto-plastic continuum models of geo-surface materials b) Discrete models of geo-surface materials (rocks/gravel/sand) c) Mixed...continuum- discrete representations. Coarse-graining and fine-graining mathematical formulations d) Multi-physics aspects related to the modeling of

  17. Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid-electrolyte interfaces.

    Science.gov (United States)

    Bonthuis, Douwe Jan; Netz, Roland R

    2013-10-03

    Standard continuum theory fails to predict several key experimental results of electrostatic and electrokinetic measurements at aqueous electrolyte interfaces. In order to extend the continuum theory to include the effects of molecular solvent structure, we generalize the equations for electrokinetic transport to incorporate a space dependent dielectric profile, viscosity profile, and non-electrostatic interaction potential. All necessary profiles are extracted from atomistic molecular dynamics (MD) simulations. We show that the MD results for the ion-specific distribution of counterions at charged hydrophilic and hydrophobic interfaces are accurately reproduced using the dielectric profile of pure water and a non-electrostatic repulsion in an extended Poisson-Boltzmann equation. The distributions of Na(+) at both surface types and Cl(-) at hydrophilic surfaces can be modeled using linear dielectric response theory, whereas for Cl(-) at hydrophobic surfaces it is necessary to apply nonlinear response theory. The extended Poisson-Boltzmann equation reproduces the experimental values of the double-layer capacitance for many different carbon-based surfaces. In conjunction with a generalized hydrodynamic theory that accounts for a space dependent viscosity, the model captures the experimentally observed saturation of the electrokinetic mobility as a function of the bare surface charge density and the so-called anomalous double-layer conductivity. The two-scale approach employed here-MD simulations and continuum theory-constitutes a successful modeling scheme, providing basic insight into the molecular origins of the static and kinetic properties of charged surfaces, and allowing quantitative modeling at low computational cost.

  18. An Image-based Micro-continuum Pore-scale Model for Gas Transport in Organic-rich Shale

    Science.gov (United States)

    Guo, B.; Tchelepi, H.

    2017-12-01

    Gas production from unconventional source rocks, such as ultra-tight shales, has increased significantly over the past decade. However, due to the extremely small pores ( 1-100 nm) and the strong material heterogeneity, gas flow in shale is still not well understood and poses challenges for predictive field-scale simulations. In recent years, digital rock analysis has been applied to understand shale gas transport at the pore-scale. An issue with rock images (e.g. FIB-SEM, nano-/micro-CT images) is the so-called "cutoff length", i.e., pores and heterogeneities below the resolution cannot be resolved, which leads to two length scales (resolved features and unresolved sub-resolution features) that are challenging for flow simulations. Here we develop a micro-continuum model, modified from the classic Darcy-Brinkman-Stokes framework, that can naturally couple the resolved pores and the unresolved nano-porous regions. In the resolved pores, gas flow is modeled with Stokes equation. In the unresolved regions where the pore sizes are below the image resolution, we develop an apparent permeability model considering non-Darcy flow at the nanoscale including slip flow, Knudsen diffusion, adsorption/desorption, surface diffusion, and real gas effect. The end result is a micro-continuum pore-scale model that can simulate gas transport in 3D reconstructed shale images. The model has been implemented in the open-source simulation platform OpenFOAM. In this paper, we present case studies to demonstrate the applicability of the model, where we use 3D segmented FIB-SEM and nano-CT shale images that include four material constituents: organic matter, clay, granular mineral, and pore. In addition to the pore structure and the distribution of the material constituents, we populate the model with experimental measurements (e.g. size distribution of the sub-resolution pores from nitrogen adsorption) and parameters from the literature and identify the relative importance of different

  19. Modeling biological tissue growth: discrete to continuum representations.

    Science.gov (United States)

    Hywood, Jack D; Hackett-Jones, Emily J; Landman, Kerry A

    2013-09-01

    There is much interest in building deterministic continuum models from discrete agent-based models governed by local stochastic rules where an agent represents a biological cell. In developmental biology, cells are able to move and undergo cell division on and within growing tissues. A growing tissue is itself made up of cells which undergo cell division, thereby providing a significant transport mechanism for other cells within it. We develop a discrete agent-based model where domain agents represent tissue cells. Each agent has the ability to undergo a proliferation event whereby an additional domain agent is incorporated into the lattice. If a probability distribution describes the waiting times between proliferation events for an individual agent, then the total length of the domain is a random variable. The average behavior of these stochastically proliferating agents defining the growing lattice is determined in terms of a Fokker-Planck equation, with an advection and diffusion term. The diffusion term differs from the one obtained Landman and Binder [J. Theor. Biol. 259, 541 (2009)] when the rate of growth of the domain is specified, but the choice of agents is random. This discrepancy is reconciled by determining a discrete-time master equation for this process and an associated asymmetric nonexclusion random walk, together with consideration of synchronous and asynchronous updating schemes. All theoretical results are confirmed with numerical simulations. This study furthers our understanding of the relationship between agent-based rules, their implementation, and their associated partial differential equations. Since tissue growth is a significant cellular transport mechanism during embryonic growth, it is important to use the correct partial differential equation description when combining with other cellular functions.

  20. Swarm robotics and complex behaviour of continuum material

    Science.gov (United States)

    dell'Erba, Ramiro

    2018-05-01

    In swarm robotics, just as for an animal swarm in nature, one of the aims is to reach and maintain a desired configuration. One of the possibilities for the team, to reach this aim, is to see what its neighbours are doing. This approach generates a rules system governing the movement of the single robot just by reference to neighbour's motion. The same approach is used in position-based dynamics to simulate behaviour of complex continuum materials under deformation. Therefore, in some previous works, we have considered a two-dimensional lattice of particles and calculated its time evolution by using a rules system derived from our experience in swarm robotics. The new position of a particle, like the element of a swarm, is determined by the spatial position of the other particles. No dynamic is considered, but it can be thought as being hidden in the behaviour rules. This method has given good results in some simple situations reproducing the behaviour of deformable bodies under imposed strain. In this paper we try to stress our model to highlight its limits and how they can be improved. Some other, more complex, examples are computed and discussed. Shear test, different lattices, different fracture mechanisms and ASTM shape sample behaviour have been investigated by the software tool we have developed.

  1. ChainMail based neural dynamics modeling of soft tissue deformation for surgical simulation.

    Science.gov (United States)

    Zhang, Jinao; Zhong, Yongmin; Smith, Julian; Gu, Chengfan

    2017-07-20

    Realistic and real-time modeling and simulation of soft tissue deformation is a fundamental research issue in the field of surgical simulation. In this paper, a novel cellular neural network approach is presented for modeling and simulation of soft tissue deformation by combining neural dynamics of cellular neural network with ChainMail mechanism. The proposed method formulates the problem of elastic deformation into cellular neural network activities to avoid the complex computation of elasticity. The local position adjustments of ChainMail are incorporated into the cellular neural network as the local connectivity of cells, through which the dynamic behaviors of soft tissue deformation are transformed into the neural dynamics of cellular neural network. Experiments demonstrate that the proposed neural network approach is capable of modeling the soft tissues' nonlinear deformation and typical mechanical behaviors. The proposed method not only improves ChainMail's linear deformation with the nonlinear characteristics of neural dynamics but also enables the cellular neural network to follow the principle of continuum mechanics to simulate soft tissue deformation.

  2. The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

    International Nuclear Information System (INIS)

    Luppi, Eleonora; Head-Gordon, Martin

    2013-01-01

    We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model

  3. Memory binding in clinical and non-clinical psychotic experiences: how does the continuum model fare?

    Science.gov (United States)

    Chhabra, S; Badcock, J C; Maybery, M T

    2013-07-01

    Both clinical and non-clinical auditory hallucinations (AH) have been associated with source memory deficits, supporting a continuum of underlying cognitive mechanisms, though few studies have employed the same task in patient and nonpatient samples. Recent commentators have called for more debate on the continuum model of psychosis. Consequently, the current study investigated the continuity model of AH with reference to memory binding. We used an identical voice and word recognition memory task to assess binding in two separate studies of: (1) healthy hallucination-prone individuals and controls (30 high and 30 low scorers on the Launay-Slade Hallucination Scale-Revised) and (2) schizophrenia patient samples (32 with AH, 32 without AH) and 32 healthy controls. There was no evidence of impaired binding in high hallucination-prone, compared to low hallucination-prone individuals. In contrast, individuals with schizophrenia (both with and without AH) had difficulties binding (remembering "who said what"), alongside difficulties remembering individual words and voices. Binding ability and memory for voices were also negatively linked to the loudness of hallucinated voices reported by patients with AH. These findings suggest that different mechanisms may exist in clinical and non-clinical hallucinators, adding to the growing debate on the continuum model of psychotic symptoms.

  4. Physics of the continuum of borromean nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Vaagen, J S; Rogde, T [Dept. of Physics, Univ. of Bergen (Norway); Danilin, B V [RRC The Kurchatov Inst., Kurchatov, Moscow (Russian Federation); Ershov, S N [JINR, Dubna, Moscow (Russian Federation); Thompson, I J [Dept. of Physics, Univ. of Surrey, Guildford (United Kingdom); Zhukov, M V [Chalmers Univ. of Technology and Goeteborg Univ., Goeteborg (Sweden); RNBT Collaboration

    1998-06-01

    The continuum states of two-neutron halo nuclei are calculated in the method of hyperspherical harmonics. Using DWIA theory appropriate for dilute halo matter we have probed the structure of the low-lying {sup 6}He continuum via calculations of charge-exchange and inelastic scattering. (orig.)

  5. Gamma-ray continuum spectra from heavy ion reactions

    International Nuclear Information System (INIS)

    Beene, J.R.; Halbert, M.L.; Hensley, D.C.; Sarantites, D.G.; Westerberg, L.W.; Geoffroy, K.; Woodward, R.

    1979-01-01

    A detailed quantitative analysis of the yrast continuum was attempted by subtracting the underlying statistical continnuum in a way that makes allowance for ignorance of its detailed shape. This procedure makes it possible to obtain the moment of inertia as a function of spin over a wide range of spins. The results of this continuum spectra shape analysis can be used to calculate the first and second moments of the continuum multiplicity distribution. Continuum spectra were taken during the bombardment of 150 Nd by 115- and 130-MeV beams of 20 Ne, also the first and second moments of the γ-ray multiplicity distribution as a function of the gamma energy. The moment of inertia versus spin and the deduced Yrast continuua are shown. 10 references

  6. Schizophrenia and the neurodevelopmental continuum:evidence from genomics.

    Science.gov (United States)

    Owen, Michael J; O'Donovan, Michael C

    2017-10-01

    The idea that disturbances occurring early in brain development contribute to the pathogenesis of schizophrenia, often referred to as the neurodevelopmental hypothesis, has become widely accepted. Despite this, the disorder is viewed as being distinct nosologically, and by implication pathophysiologically and clinically, from syndromes such as autism spectrum disorders, attention-deficit/hyperactivity disorder (ADHD) and intellectual disability, which typically present in childhood and are grouped together as "neurodevelopmental disorders". An alternative view is that neurodevelopmental disorders, including schizophrenia, rather than being etiologically discrete entities, are better conceptualized as lying on an etiological and neurodevelopmental continuum, with the major clinical syndromes reflecting the severity, timing and predominant pattern of abnormal brain development and resulting functional abnormalities. It has also been suggested that, within the neurodevelopmental continuum, severe mental illnesses occupy a gradient of decreasing neurodevelopmental impairment as follows: intellectual disability, autism spectrum disorders, ADHD, schizophrenia and bipolar disorder. Recent genomic studies have identified large numbers of specific risk DNA changes and offer a direct and robust test of the predictions of the neurodevelopmental continuum model and gradient hypothesis. These findings are reviewed in detail. They not only support the view that schizophrenia is a disorder whose origins lie in disturbances of brain development, but also that it shares genetic risk and pathogenic mechanisms with the early onset neurodevelopmental disorders (intellectual disability, autism spectrum disorders and ADHD). They also support the idea that these disorders lie on a gradient of severity, implying that they differ to some extent quantitatively as well as qualitatively. These findings have important implications for nosology, clinical practice and research. © 2017 World

  7. Acceleration of Gas Flow Simulations in Dual-Continuum Porous Media Based on the Mass-Conservation POD Method

    KAUST Repository

    Wang, Yi

    2017-09-12

    Reduced-order modeling approaches for gas flow in dual-porosity dual-permeability porous media are studied based on the proper orthogonal decomposition (POD) method combined with Galerkin projection. The typical modeling approach for non-porous-medium liquid flow problems is not appropriate for this compressible gas flow in a dual-continuum porous media. The reason is that non-zero mass transfer for the dual-continuum system can be generated artificially via the typical POD projection, violating the mass-conservation nature and causing the failure of the POD modeling. A new POD modeling approach is proposed considering the mass conservation of the whole matrix fracture system. Computation can be accelerated as much as 720 times with high precision (reconstruction errors as slow as 7.69 × 10−4%~3.87% for the matrix and 8.27 × 10−4%~2.84% for the fracture).

  8. Acceleration of Gas Flow Simulations in Dual-Continuum Porous Media Based on the Mass-Conservation POD Method

    KAUST Repository

    Wang, Yi; Sun, Shuyu; Yu, Bo

    2017-01-01

    Reduced-order modeling approaches for gas flow in dual-porosity dual-permeability porous media are studied based on the proper orthogonal decomposition (POD) method combined with Galerkin projection. The typical modeling approach for non-porous-medium liquid flow problems is not appropriate for this compressible gas flow in a dual-continuum porous media. The reason is that non-zero mass transfer for the dual-continuum system can be generated artificially via the typical POD projection, violating the mass-conservation nature and causing the failure of the POD modeling. A new POD modeling approach is proposed considering the mass conservation of the whole matrix fracture system. Computation can be accelerated as much as 720 times with high precision (reconstruction errors as slow as 7.69 × 10−4%~3.87% for the matrix and 8.27 × 10−4%~2.84% for the fracture).

  9. Development of a mechanical maintenance training simulator in OpenSimulator for F-16 aircraft engines

    OpenAIRE

    Pinheiro, André; Fernandes, Paulo; Maia, Ana; Cruz, Gonçalo; Pedrosa, Daniela; Fonseca, Benjamim; Paredes, Hugo; Martins, Paulo; Morgado, Leonel; Rafael, Jorge

    2014-01-01

    Mechanical maintenance of F-16 engines is carried out as a team effort involving 3–4 skilled engine technicians, but the details of its procedures and requisites change constantly, to improve safety, optimize resources, and respond to knowledge learned from field outcomes. This provides a challenge for development of training simulators, since simulated actions risk becoming obsolete rapidly and require costly reimplementation. This paper presents the development of a 3D mechanical maintenanc...

  10. Loop quantization as a continuum limit

    International Nuclear Information System (INIS)

    Manrique, Elisa; Oeckl, Robert; Weber, Axel; Zapata, Jose A

    2006-01-01

    We present an implementation of Wilson's renormalization group and a continuum limit tailored for loop quantization. The dynamics of loop-quantized theories is constructed as a continuum limit of the dynamics of effective theories. After presenting the general formalism we show as a first explicit example the 2D Ising field theory, an interacting relativistic quantum field theory with local degrees of freedom quantized by loop quantization techniques

  11. Continuum emission from classical nova winds

    International Nuclear Information System (INIS)

    Harkness, R.P.

    1983-01-01

    The emergent continuum of a slow classical nova during outburst is considered in the quasi-steady optically thick, transonic wind model. Models are presented for various steady mass loss rates and are related to the evolution of slow novae during decline and early post-maximum. The continuum emission is found to depart radically from a blackbody spectrum and to exhibit features common to highly extended stellar atmospheres. (author)

  12. Continuum solutions of the Klein-Gordon equation

    International Nuclear Information System (INIS)

    Jansen, G.; Pusch, M.; Soff, G.

    1987-10-01

    We construct explicit solutions of the Klein-Gordon equation for continuum states. The role of the energy in the single-particle Klein-Gordon theory is elucidated. Special emphasis is laid on the determination of resonance states in the continuum for overcritical potentials. As examples for long-range interaction we depict solutions for the Coulomb potential of a point-like nucleus as an extended nucleus. The square-well potential and the exponential potential are treated to exemplify pecularities of short-range interactions. We also derive continuum solutions for a scalar interaction of square-well type. Finally we discuss the behaviour of a spin-0 particle in an external homogeneous magnetic field. (orig.)

  13. Multiscale simulation of mechanical properties of TiNb alloy

    Science.gov (United States)

    Nikonov, A. Yu.

    2017-12-01

    The article presents a numerical simulation of the mechanical properties of a Ti-Nb β-alloy on three different scales. The ab-initio approach is used to estimate the concentrations of the Ti alloy with required elastic properties. On the basis of molecular dynamics simulation, we calculate the adhesive force between individual particles of the alloy. The calculated dependence is implemented within the movable cellular automata method to determine the mechanical properties of Ti-Nb depending on the interparticle free space.

  14. Continuum robot arms inspired by cephalopods

    Science.gov (United States)

    Walker, Ian D.; Dawson, Darren M.; Flash, Tamar; Grasso, Frank W.; Hanlon, Roger T.; Hochner, Binyamin; Kier, William M.; Pagano, Christopher C.; Rahn, Christopher D.; Zhang, Qiming M.

    2005-05-01

    In this paper, we describe our recent results in the development of a new class of soft, continuous backbone ("continuum") robot manipulators. Our work is strongly motivated by the dexterous appendages found in cephalopods, particularly the arms and suckers of octopus, and the arms and tentacles of squid. Our ongoing investigation of these animals reveals interesting and unexpected functional aspects of their structure and behavior. The arrangement and dynamic operation of muscles and connective tissue observed in the arms of a variety of octopus species motivate the underlying design approach for our soft manipulators. These artificial manipulators feature biomimetic actuators, including artificial muscles based on both electro-active polymers (EAP) and pneumatic (McKibben) muscles. They feature a "clean" continuous backbone design, redundant degrees of freedom, and exhibit significant compliance that provides novel operational capacities during environmental interaction and object manipulation. The unusual compliance and redundant degrees of freedom provide strong potential for application to delicate tasks in cluttered and/or unstructured environments. Our aim is to endow these compliant robotic mechanisms with the diverse and dexterous grasping behavior observed in octopuses. To this end, we are conducting fundamental research into the manipulation tactics, sensory biology, and neural control of octopuses. This work in turn leads to novel approaches to motion planning and operator interfaces for the robots. The paper describes the above efforts, along with the results of our development of a series of continuum tentacle-like robots, demonstrating the unique abilities of biologically-inspired design.

  15. Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase.

    Science.gov (United States)

    Jitonnom, Jitrayut; Mujika, Jon I; van der Kamp, Marc W; Mulholland, Adrian J

    2017-12-05

    Creatininase catalyzes the conversion of creatinine (a biosensor for kidney function) to creatine via a two-step mechanism: water addition followed by ring opening. Water addition is common to other known cyclic amidohydrolases, but the precise mechanism for ring opening is still under debate. The proton donor in this step is either His178 or a water molecule bound to one of the metal ions, and the roles of His178 and Glu122 are unclear. Here, the two possible reaction pathways have been fully examined by means of combined quantum mechanics/molecular mechanics simulations at the SCC-DFTB/CHARMM22 level of theory. The results indicate that His178 is the main catalytic residue for the whole reaction and explain its role as proton shuttle during the ring-opening step. In the first step, His178 provides electrostatic stabilization to the gem-diolate tetrahedral intermediate. In the second step, His178 abstracts the hydroxyl proton of the intermediate and delivers it to the cyclic amide nitrogen, leading to ring opening. The latter is the rate-limiting step with a free energy barrier of 18.5 kcal/mol, in agreement with the experiment. We find that Glu122 must be protonated during the enzyme reaction, so that it can form a stable hydrogen bond with its neighboring water molecule. Simulations of the E122Q mutant showed that this replacement disrupts the H-bond network formed by three conserved residues (Glu34, Ser78, and Glu122) and water, increasing the energy barrier. Our computational studies provide a comprehensive explanation for previous structural and kinetic observations, including why the H178A mutation causes a complete loss of activity but the E122Q mutation does not.

  16. Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

    International Nuclear Information System (INIS)

    Mitran, Sorin

    2013-01-01

    The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough, upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale

  17. On the use of reverse Brownian motion to accelerate hybrid simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bakarji, Joseph; Tartakovsky, Daniel M., E-mail: tartakovsky@stanford.edu

    2017-04-01

    Multiscale and multiphysics simulations are two rapidly developing fields of scientific computing. Efficient coupling of continuum (deterministic or stochastic) constitutive solvers with their discrete (stochastic, particle-based) counterparts is a common challenge in both kinds of simulations. We focus on interfacial, tightly coupled simulations of diffusion that combine continuum and particle-based solvers. The latter employs the reverse Brownian motion (rBm), a Monte Carlo approach that allows one to enforce inhomogeneous Dirichlet, Neumann, or Robin boundary conditions and is trivially parallelizable. We discuss numerical approaches for improving the accuracy of rBm in the presence of inhomogeneous Neumann boundary conditions and alternative strategies for coupling the rBm solver with its continuum counterpart. Numerical experiments are used to investigate the convergence, stability, and computational efficiency of the proposed hybrid algorithm.

  18. Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model.

    Science.gov (United States)

    Yu, Xue-Fang; Yamazaki, Shohei; Taketsugu, Tetsuya

    2017-08-30

    Solvent effects on the excited-state double proton transfer (ESDPT) mechanism in the 7-azaindole (7AI) dimer were investigated using the time-dependent density functional theory (TDDFT) method. Excited-state potential energy profiles along the reaction paths in a locally excited (LE) state and a charge transfer (CT) state were calculated using the polarizable continuum model (PCM) to include the solvent effect. A series of non-polar and polar solvents with different dielectric constants were used to examine the polarity effect on the ESDPT mechanism. The present results suggest that in a non-polar solvent and a polar solvent with a small dielectric constant, ESDPT follows a concerted mechanism, similar to the case in the gas phase. In a polar solvent with a relatively large dielectric constant, however, ESDPT is likely to follow a stepwise mechanism via a stable zwitterionic intermediate in the LE state on the adiabatic potential energy surface, although inclusion of zero-point vibrational energy (ZPE) corrections again suggests the concerted mechanism. In the meantime, the stepwise reaction path involving the CT state with neutral intermediates is also examined, and is found to be less competitive than the concerted or stepwise path in the LE state in both non-polar and polar solvents. The present study provides a new insight into the experimental controversy of the ESDPT mechanism of the 7AI dimer in a solution.

  19. Representing Matrix Cracks Through Decomposition of the Deformation Gradient Tensor in Continuum Damage Mechanics Methods

    Science.gov (United States)

    Leone, Frank A., Jr.

    2015-01-01

    A method is presented to represent the large-deformation kinematics of intraply matrix cracks and delaminations in continuum damage mechanics (CDM) constitutive material models. The method involves the additive decomposition of the deformation gradient tensor into 'crack' and 'bulk material' components. The response of the intact bulk material is represented by a reduced deformation gradient tensor, and the opening of an embedded cohesive interface is represented by a normalized cohesive displacement-jump vector. The rotation of the embedded interface is tracked as the material deforms and as the crack opens. The distribution of the total local deformation between the bulk material and the cohesive interface components is determined by minimizing the difference between the cohesive stress and the bulk material stress projected onto the cohesive interface. The improvements to the accuracy of CDM models that incorporate the presented method over existing approaches are demonstrated for a single element subjected to simple shear deformation and for a finite element model of a unidirectional open-hole tension specimen. The material model is implemented as a VUMAT user subroutine for the Abaqus/Explicit finite element software. The presented deformation gradient decomposition method reduces the artificial load transfer across matrix cracks subjected to large shearing deformations, and avoids the spurious secondary failure modes that often occur in analyses based on conventional progressive damage models.

  20. A two-dimensional continuum model of biofilm growth incorporating fluid flow and shear stress based detachment

    KAUST Repository

    Duddu, Ravindra

    2009-05-01

    We present a two-dimensional biofilm growth model in a continuum framework using an Eulerian description. A computational technique based on the eXtended Finite Element Method (XFEM) and the level set method is used to simulate the growth of the biofilm. The model considers fluid flow around the biofilm surface, the advection-diffusion and reaction of substrate, variable biomass volume fraction and erosion due to the interfacial shear stress at the biofilm-fluid interface. The key assumptions of the model and the governing equations of transport, biofilm kinetics and biofilm mechanics are presented. Our 2D biofilm growth results are in good agreement with those obtained by Picioreanu et al. (Biotechnol Bioeng 69(5):504-515, 2000). Detachment due to erosion is modeled using two continuous speed functions based on: (a) interfacial shear stress and (b) biofilm height. A relation between the two detachment models in the case of a 1D biofilm is established and simulated biofilm results with detachment in 2D are presented. The stress in the biofilm due to fluid flow is evaluated and higher stresses are observed close to the substratum where the biofilm is attached. © 2008 Wiley Periodicals, Inc.

  1. Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

    Science.gov (United States)

    Shen, Lin; Yang, Weitao

    2018-03-13

    Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of

  2. Peridynamics as a rigorous coarse-graining of atomistics for multiscale materials design

    International Nuclear Information System (INIS)

    Lehoucq, Richard B.; Aidun, John Bahram; Silling, Stewart Andrew; Sears, Mark P.; Kamm, James R.; Parks, Michael L.

    2010-01-01

    This report summarizes activities undertaken during FY08-FY10 for the LDRD Peridynamics as a Rigorous Coarse-Graining of Atomistics for Multiscale Materials Design. The goal of our project was to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. The goal of our project is to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. Our coarse-graining overcomes the intrinsic limitation of coupling atomistics with classical continuum mechanics via the FEM (finite element method), SPH (smoothed particle hydrodynamics), or MPM (material point method); namely, that classical continuum mechanics assumes a local force interaction that is incompatible with the nonlocal force model of atomistic methods. Therefore FEM, SPH, and MPM inherit this limitation. This seemingly innocuous dichotomy has far reaching consequences; for example, classical continuum mechanics cannot resolve the short wavelength behavior associated with atomistics. Other consequences include spurious forces, invalid phonon dispersion relationships, and irreconcilable descriptions/treatments of temperature. We propose a statistically based coarse-graining of atomistics via peridynamics and so develop a first of a kind mesoscopic capability to enable consistent, thermodynamically sound, atomistic-to-continuum (AtC) multiscale material simulation. Peridynamics (PD) is a microcontinuum theory that assumes nonlocal forces for describing long-range material interaction. The force interactions occurring at finite distances are naturally accounted for in PD. Moreover, PDs nonlocal force model is entirely consistent with those used by atomistics methods, in stark contrast to classical continuum mechanics. Hence, PD can be employed for mesoscopic phenomena that are beyond the realms of classical continuum mechanics and

  3. A mechanical breathing simulator for respirator test

    International Nuclear Information System (INIS)

    Murata, Mikio; Ikezawa, Yoshio; Yoshida, Yoshikazu

    1976-01-01

    A mechanical breathing simulator has been developed to produce the human respiration for use in respirator test. The respirations were produced through the strokes of piston controlled by a rockerarm with adjustable fulcrum. The respiration rate was governed by motor-speed control, independent of the tidal volume achieved by adjustment of the piston stroke. By the breather, the simulated respirations for work rate 0, 208, 415, 622 and 830 kg-m/min could be produced through the typical dummy head. (auth.)

  4. Plasmonic resonances of nanoparticles from large-scale quantum mechanical simulations

    Science.gov (United States)

    Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang

    2017-09-01

    Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantum mechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantum mechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantum mechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.

  5. [Continuum based fast Fourier transform processing of infrared spectrum].

    Science.gov (United States)

    Liu, Qing-Jie; Lin, Qi-Zhong; Wang, Qin-Jun; Li, Hui; Li, Shuai

    2009-12-01

    To recognize ground objects with infrared spectrum, high frequency noise removing is one of the most important phases in spectrum feature analysis and extraction. A new method for infrared spectrum preprocessing was given combining spectrum continuum processing and Fast Fourier Transform (CFFT). Continuum was firstly removed from the noise polluted infrared spectrum to standardize hyper-spectra. Then the spectrum was transformed into frequency domain (FD) with fast Fourier transform (FFT), separating noise information from target information After noise eliminating from useful information with a low-pass filter, the filtered FD spectrum was transformed into time domain (TD) with fast Fourier inverse transform. Finally the continuum was recovered to the spectrum, and the filtered infrared spectrum was achieved. Experiment was performed for chlorite spectrum in USGS polluted with two kinds of simulated white noise to validate the filtering ability of CFFT by contrast with cubic function of five point (CFFP) in time domain and traditional FFT in frequency domain. A circle of CFFP has limited filtering effect, so it should work much with more circles and consume more time to achieve better filtering result. As for conventional FFT, Gibbs phenomenon has great effect on preprocessing result at edge bands because of special character of rock or mineral spectra, while works well at middle bands. Mean squared error of CFFT is 0. 000 012 336 with cut-off frequency of 150, while that of FFT and CFFP is 0. 000 061 074 with cut-off frequency of 150 and 0.000 022 963 with 150 working circles respectively. Besides the filtering result of CFFT can be improved by adjusting the filter cut-off frequency, and has little effect on working time. The CFFT method overcomes the Gibbs problem of FFT in spectrum filtering, and can be more convenient, dependable, and effective than traditional TD filter methods.

  6. Atomistic simulations of Mg-Cu metallic glasses: Mechanical properties

    DEFF Research Database (Denmark)

    Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel

    2004-01-01

    The atomistic mechanisms of plastic deformation in amorphous metals are far from being understood. We have derived potential parameters for molecular dynamics simulations of Mg-Cu amorphous alloys using the Effective Medium Theory. We have simulated the formation of alloys by cooling from the melt...

  7. The effect of diffusion in a new viscous continuum traffic model

    International Nuclear Information System (INIS)

    Yu Lei; Li Tong; Shi Zhongke

    2010-01-01

    In this Letter, we propose a new continuum traffic model with a viscous term. The linear stability condition for viscous shock waves is derived. We derive the Korteweg-de Vries (KdV) equation near the neutral stability line. Then we investigate the effect of the viscous term by numerical simulations. The results show that viscosity may induce oscillations and the amplitude of the oscillation increases as the viscosity coefficient increases. This agrees with the linear stability condition. The local clusters are compressed by increasing the viscosity coefficient in the cluster study.

  8. The effect of diffusion in a new viscous continuum traffic model

    Energy Technology Data Exchange (ETDEWEB)

    Yu Lei, E-mail: yuleijk@126.co [College of Automation, Northwestern Polytechnical University, Xi' an, ShaanXi (China); Li Tong [Department of Mathematics, University of Iowa, Iowa City, IA (United States); Shi Zhongke [College of Automation, Northwestern Polytechnical University, Xi' an, ShaanXi (China)

    2010-05-10

    In this Letter, we propose a new continuum traffic model with a viscous term. The linear stability condition for viscous shock waves is derived. We derive the Korteweg-de Vries (KdV) equation near the neutral stability line. Then we investigate the effect of the viscous term by numerical simulations. The results show that viscosity may induce oscillations and the amplitude of the oscillation increases as the viscosity coefficient increases. This agrees with the linear stability condition. The local clusters are compressed by increasing the viscosity coefficient in the cluster study.

  9. Continuum Thermodynamics - Part II: Applications and Examples

    Science.gov (United States)

    Albers, Bettina; Wilmanski, Krzysztof

    The intention by writing Part II of the book on continuum thermodynamics was the deepening of some issues covered in Part I as well as a development of certain skills in dealing with practical problems of oscopic processes. However, the main motivation for this part is the presentation of main facets of thermodynamics which appear when interdisciplinary problems are considered. There are many monographs on the subjects of solid mechanics and thermomechanics, on fluid mechanics and on coupled fields but most of them cover only special problems in great details which are characteristic for the chosen field. It is rather seldom that relations between these fields are discussed. This concerns, for instance, large deformations of the skeleton of porous materials with diffusion (e.g. lungs), couplings of deformable particles with the fluid motion in suspensions, couplings of adsorption processes and chemical reactions in immiscible mixtures with diffusion, various multi-component aspects of the motion, e.g. of avalanches, such as segregation processes, etc...

  10. Mechanical property estimation with ABI and FEM simulation

    International Nuclear Information System (INIS)

    Sharma, Kamal; Singh, P.K.; Das, Gautam; Bhasin, Vivek; Vaze, K.K.; Ghosh, A.K.

    2007-01-01

    A combined mechanical property evaluation methodology with ABI (Automated Ball Indentation) simulation and Artificial Neural Network (ANN) analysis is evolved to evaluate the mechanical properties for material. The experimental load deflection data is converted into meaningful mechanical properties for this material. An ANN database is generated with the help of contact type finite element analysis by numerically simulating the ABI process for various magnitudes of yield strength (σ yp ) (200 MPa - 500 MPa) with a range of strain hardening exponent (n) (0.1 - 0.5) and strength coefficient (K) (500 MPa - 1500 MPa). For the present problem, a ball indenter of 1.57 mm diameter having Young's modulus approximately 100 times more than the test piece is used to minimize the error due to indenter deformation. Test piece dimension is kept large enough in comparison to the indenter configuration in the simulation to minimize the deflection at the outer edge of the test piece. Further this database after the neural network training; is used to analyze measured material properties of different test pieces. The ANN predictions are reconfirmed with contact type finite element analysis for an arbitrary selected test sample. The methodology evolved in this work can be extended to predict material properties for any irradiated nuclear material in the service. (author)

  11. Map of fluid flow in fractal porous medium into fractal continuum flow.

    Science.gov (United States)

    Balankin, Alexander S; Elizarraraz, Benjamin Espinoza

    2012-05-01

    This paper is devoted to fractal continuum hydrodynamics and its application to model fluid flows in fractally permeable reservoirs. Hydrodynamics of fractal continuum flow is developed on the basis of a self-consistent model of fractal continuum employing vector local fractional differential operators allied with the Hausdorff derivative. The generalized forms of Green-Gauss and Kelvin-Stokes theorems for fractional calculus are proved. The Hausdorff material derivative is defined and the form of Reynolds transport theorem for fractal continuum flow is obtained. The fundamental conservation laws for a fractal continuum flow are established. The Stokes law and the analog of Darcy's law for fractal continuum flow are suggested. The pressure-transient equation accounting the fractal metric of fractal continuum flow is derived. The generalization of the pressure-transient equation accounting the fractal topology of fractal continuum flow is proposed. The mapping of fluid flow in a fractally permeable medium into a fractal continuum flow is discussed. It is stated that the spectral dimension of the fractal continuum flow d(s) is equal to its mass fractal dimension D, even when the spectral dimension of the fractally porous or fissured medium is less than D. A comparison of the fractal continuum flow approach with other models of fluid flow in fractally permeable media and the experimental field data for reservoir tests are provided.

  12. Finite element simulations of two rock mechanics tests

    International Nuclear Information System (INIS)

    Dahlke, H.J.; Lott, S.A.

    1986-04-01

    Rock mechanics tests are performed to determine in situ stress conditions and material properties of an underground rock mass. To design stable underground facilities for the permanent storage of high-level nuclear waste, determination of these properties and conditions is a necessary first step. However, before a test and its associated equipment can be designed, the engineer needs to know the range of expected values to be measured by the instruments. Sensitivity studies by means of finite element simulations are employed in this preliminary design phase to evaluate the pertinent parameters and their effects on the proposed measurements. The simulations, of two typical rock mechanics tests, the plate bearing test and the flat-jack test, by means of the finite element analysis, are described. The plate bearing test is used to determine the rock mass deformation modulus. The flat-jack test is used to determine the in situ stress conditions of the host rock. For the plate bearing test, two finite element models are used to simulate the classic problem of a load on an elastic half space and the actual problem of a plate bearing test in an underground tunnel of circular cross section. For the flat-jack simulation, a single finite element model is used to simulate both horizontal and vertical slots. Results will be compared to closed-form solutions available in the literature

  13. Drift Scale Modeling: Study of Unsaturated Flow into a Drift Using a Stochastic Continuum Model

    International Nuclear Information System (INIS)

    Birkholzer, J.T.; Tsang, C.F.; Tsang, Y.W.; Wang, J.S

    1996-01-01

    Unsaturated flow in heterogeneous fractured porous rock was simulated using a stochastic continuum model (SCM). In this model, both the more conductive fractures and the less permeable matrix are generated within the framework of a single continuum stochastic approach, based on non-parametric indicator statistics. High-permeable fracture zones are distinguished from low-permeable matrix zones in that they have assigned a long range correlation structure in prescribed directions. The SCM was applied to study small-scale flow in the vicinity of an access tunnel, which is currently being drilled in the unsaturated fractured tuff formations at Yucca Mountain, Nevada. Extensive underground testing is underway in this tunnel to investigate the suitability of Yucca Mountain as an underground nuclear waste repository. Different flow scenarios were studied in the present paper, considering the flow conditions before and after the tunnel emplacement, and assuming steady-state net infiltration as well as episodic pulse infiltration. Although the capability of the stochastic continuum model has not yet been fully explored, it has been demonstrated that the SCM is a good alternative model feasible of describing heterogeneous flow processes in unsaturated fractured tuff at Yucca Mountain

  14. Comprehensive Validation of Skeletal Mechanism for Turbulent Premixed Methane–Air Flame Simulations

    KAUST Repository

    Luca, Stefano

    2017-08-01

    A new skeletal mechanism, consisting of 16 species and 72 reactions, has been developed for lean methane–air premixed combustion from the GRI-Mech 3.0. The skeletal mechanism is validated for elevated unburnt temperatures (800 K) and pressures up to 4 atm, thereby addressing realistic gas turbine conditions. The skeletal mechanism is obtained by applying the directed relation graph method and performing sensitivity analysis on the detailed mechanism. The mechanism has been validated for flame speed and flame structure in a wide range of conditions and configurations. A good agreement between the skeletal mechanism and GRI-3.0 was obtained. The configurations considered include one-dimension laminar premixed flames, laminar non-premixed counterflow burners, and two- and three-dimensional unsteady configurations with variations of temperature, pressure, and composition. The skeletal mechanism allows for the inclusion of accurate finite rate chemistry in large-scale direct numerical simulations of lean turbulent premixed flames. In a large-scale direct numerical simulation, the use of the skeletal mechanism reduces the memory requirements by more than a factor of 3 and accelerates the simulation by a factor of 7 compared with the detailed mechanism. The skeletal mechanism is suitable for unsteady three-dimensional simulations of methane turbulent premixed, non-premixed, and globally lean partially premixed flames and is available as supplementary material.

  15. Parallel algorithms for continuum dynamics

    International Nuclear Information System (INIS)

    Hicks, D.L.; Liebrock, L.M.

    1987-01-01

    Simply porting existing parallel programs to a new parallel processor may not achieve the full speedup possible; to achieve the maximum efficiency may require redesigning the parallel algorithms for the specific architecture. The authors discuss here parallel algorithms that were developed first for the HEP processor and then ported to the CRAY X-MP/4, the ELXSI/10, and the Intel iPSC/32. Focus is mainly on the most recent parallel processing results produced, i.e., those on the Intel Hypercube. The applications are simulations of continuum dynamics in which the momentum and stress gradients are important. Examples of these are inertial confinement fusion experiments, severe breaks in the coolant system of a reactor, weapons physics, shock-wave physics. Speedup efficiencies on the Intel iPSC Hypercube are very sensitive to the ratio of communication to computation. Great care must be taken in designing algorithms for this machine to avoid global communication. This is much more critical on the iPSC than it was on the three previous parallel processors

  16. An extended continuum model considering optimal velocity change with memory and numerical tests

    Science.gov (United States)

    Qingtao, Zhai; Hongxia, Ge; Rongjun, Cheng

    2018-01-01

    In this paper, an extended continuum model of traffic flow is proposed with the consideration of optimal velocity changes with memory. The new model's stability condition and KdV-Burgers equation considering the optimal velocities change with memory are deduced through linear stability theory and nonlinear analysis, respectively. Numerical simulation is carried out to study the extended continuum model, which explores how optimal velocity changes with memory affected velocity, density and energy consumption. Numerical results show that when considering the effects of optimal velocity changes with memory, the traffic jams can be suppressed efficiently. Both the memory step and sensitivity parameters of optimal velocity changes with memory will enhance the stability of traffic flow efficiently. Furthermore, numerical results demonstrates that the effect of optimal velocity changes with memory can avoid the disadvantage of historical information, which increases the stability of traffic flow on road, and so it improve the traffic flow stability and minimize cars' energy consumptions.

  17. Influence of gyroradius and dissipation on the Alfven-wave continuum

    International Nuclear Information System (INIS)

    Connor, J.W.; Tang, W.M.; Taylor, J.B.

    1982-01-01

    It is well known that in ideal magnetohydrodynamics there is a continuous spectrum of real frequencies associated with a singularity of the shear Alfven waves on the surface k/sub parallel to/v/sub A/ = omega. It is also known that the introduction of first-order gyroradius effects eliminates the continuum. In the present work we examine the influence of the full gyroradius response and of dissipation on the continuum. In the absence of dissipation we first confirm that if only first-order gyroradius effects are incorporated, the continuum disappears. However, when the full gyroradius response is included, this discrete spectrum vanishes, and a new continuum (associated with singularities at k/sub parallel to/v/sub A/ = 0) appears. The introduction of collisional dissipation removes the original MHD continuum leaving discrete modes whose frequency tends to zero with the collision rate as ν/sup 1/3/. collisions also remove the new continuum of the full gyroradius model leaving discrete modes whose frequency tends to zero as (log ν) -1 . Collisionless Landau damping has a similar effect

  18. Three-space from quantum mechanics

    International Nuclear Information System (INIS)

    Chew, G.F.; Stapp, H.P.

    1988-01-01

    We formulate a discrete quantum-mechanical precursor to spacetime geometry. The objective is to provide the foundation for a quantum mechanics that is rooted exclusively in quantum-mechanical concepts, with all classical features, including the three-dimensional spatial continuum, emerging dynamically

  19. A Behavioral Continuum: A Look at Personality Disorders.

    Science.gov (United States)

    Harris, George; Kirk, Nancy A.

    1985-01-01

    Suggests that narcissistic, borderline, and antisocial personality disorders are not discrete diagnostic categories, but that they lie along a continuum and have in common the dimensions of degree of self-centeredness and degree of differentiation. Presents evidence supporting existence of continuum of behavior rather than discrete diagnostic…

  20. Constraining Lyman continuum escape using Machine Learning

    Science.gov (United States)

    Giri, Sambit K.; Zackrisson, Erik; Binggeli, Christian; Pelckmans, Kristiaan; Cubo, Rubén; Mellema, Garrelt

    2018-05-01

    The James Webb Space Telescope (JWST) will observe the rest-frame ultraviolet/optical spectra of galaxies from the epoch of reionization (EoR) in unprecedented detail. While escaping into the intergalactic medium, hydrogen-ionizing (Lyman continuum; LyC) photons from the galaxies will contribute to the bluer end of the UV slope and make nebular emission lines less prominent. We present a method to constrain leakage of the LyC photons using the spectra of high redshift (z >~ 6) galaxies. We simulate JWST/NIRSpec observations of galaxies at z =6-9 by matching the fluxes of galaxies observed in the Frontier Fields observations of galaxy cluster MACS-J0416. Our method predicts the escape fraction fesc with a mean absolute error Δfesc ~ 0.14. The method also predicts the redshifts of the galaxies with an error .

  1. Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

    Science.gov (United States)

    Wu, Jingheng; Shen, Lin; Yang, Weitao

    2017-10-28

    Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.

  2. Mechanics of couple-stress fluid coatings

    Science.gov (United States)

    Waxman, A. M.

    1982-01-01

    The formal development of a theory of viscoelastic surface fluids with bending resistance - their kinematics, dynamics, and rheology are discussed. It is relevant to the mechanics of fluid drops and jets coated by a thin layer of immiscible fluid with rather general rheology. This approach unifies the hydrodynamics of two-dimensional fluids with the mechanics of an elastic shell in the spirit of a Cosserat continuum. There are three distinct facets to the formulation of surface continuum mechanics. Outlined are the important ideas and results associated with each: the kinematics of evolving surface geometries, the conservation laws governing the mechanics of surface continua, and the rheological equations of state governing the surface stress and moment tensors.

  3. Simulation with quantum mechanics/molecular mechanics for drug discovery.

    Science.gov (United States)

    Barbault, Florent; Maurel, François

    2015-10-01

    Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantum mechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.

  4. Measurement of continuum spectrum from {sup 12}C(p,p`x) at energy of 392 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, Hiroki; Konishi, Daisuke; Uozumi, Yusuke; Wakabayashi, Genichiro; Sakae, Takeji; Matoba, Masaru [Kyushu Univ., Fukuoka (Japan); Nohtomi, Akihiro; Maki, Takashi; Koori, Norihiko

    1998-03-01

    Continuum spectra from {sup 12}C(p,p`x) reaction at 392 MeV were measured by using plastic and GSO(Ce) scintillators. The spectra of energy-angle double differential cross sections are compared with that of Quantum Molecular Dynamics (QMD) simulation. Significant differences were found in the results at the forward angles. (author)

  5. Direct detection of male quality can facilitate the evolution of female choosiness and indicators of good genes: Evolution across a continuum of indicator mechanisms.

    Science.gov (United States)

    Dhole, Sumit; Stern, Caitlin A; Servedio, Maria R

    2018-04-01

    The evolution of mating displays as indicators of male quality has been the subject of extensive theoretical and empirical research for over four decades. Research has also addressed the evolution of female mate choice favoring such indicators. Yet, much debate still exists about whether displays can evolve through the indirect benefits of female mate choice. Here, we use a population genetic model to investigate how the extent to which females can directly detect male quality influences the evolution of female choosiness and male displays. We use a continuum framework that incorporates indicator mechanisms that are traditionally modeled separately. Counter to intuition, we find that intermediate levels of direct detection of male quality can facilitate, rather than impede, the evolution of female choosiness and male displays in broad regions of this continuum. We examine how this evolution is driven by selective forces on genetic quality and on the display, and find that direct detection of male quality results in stronger indirect selection favoring female choosiness. Our results imply that displays maybe more likely to evolve when female choosiness has already evolved to discriminate perceptible forms of male quality. They also highlight the importance of considering general female choosiness, as well as preference, in studies of "good genes." © 2018 The Author(s). Evolution © 2018 The Society for the Study of Evolution.

  6. The comparison of two continuum damage mechanics-based material models for formability prediction of AA6082 under hot stamping conditions

    Science.gov (United States)

    Shao, Z.; Li, N.; Lin, J.

    2017-09-01

    The hot stamping and cold die quenching process has experienced tremendous development in order to obtain shapes of structural components with great complexity in automotive applications. Prediction of the formability of a metal sheet is significant for practical applications of forming components in the automotive industry. Since microstructural evolution in an alloy at elevated temperature has a large effect on formability, continuum damage mechanics (CDM)-based material models can be used to characterise the behaviour of metals when a forming process is conducted at elevated temperatures. In this paper, two sets of unified multi-axial constitutive equations based on material’s stress states and strain states, respectively, were calibrated and used to effectively predict the thermo-mechanical response and forming limits of alloys under complex hot stamping conditions. In order to determine and calibrate the two material models, formability tests of AA6082 using a developed novel biaxial testing system were conducted at various temperatures and strain rates under hot stamping conditions. The determined unified constitutive equations from experimental data are presented in this paper. It is found that both of the stress-state based and strain-state based material models can predict the formability of AA6082 under hot stamping conditions.

  7. Materials for the nuclear - Modelling and simulation of structure materials

    International Nuclear Information System (INIS)

    Berthoud, Georges; Ducros, Gerard; Feron, Damien; Guerin, Yannick; Latge, Christian; Limoge, Yves; Santarini, Gerard; Seiler, Jean-Marie; Vernaz, Etienne; Cappelaere, Chantal; Andrieux, Catherine; Athenes, Manuel; Baldinozzi, Guido; Bechade, Jean-Luc; Bonin, Bernard; Boutard, Jean-Louis; Brechet, Yves; Bruneval, Fabien; Carassou, Sebastien; Castelier, Etienne; Chartier, Alain; Clouet, Emmanuel; Marinica, Mihai-Cosmin; Crocombette, Jean-Paul; Dupuy, Laurent; Forget, Pierre; Fu, Chu Chun; Garnier, Jerome; Gelebart, Lionel; Henry, Jean; Jourdan, Thomas; Luneville, Laurence; Marini, Bernard; Meslin, Estelle; Nastar, Maylise; Onimus, Fabien; Poussard, Christophe; Proville, Laurent; Ribis, Joel; Robertson, Christian; Rodney, David; Roma, Guido; Sauzay, Maxime; Simeone, David; Soisson, Frederic; Tanguy, Benoit; Toffolon-Masclet, Caroline; Trocellier, Patrick; Van Brutzel, Laurent; Ventelon, Usa; Vincent, Ludovic; Willaime, Francois; Yvon, Pascal; Behar, Christophe; Provitina, Olivier; Lecomte, Michael; Forestier, Alain; Bender, Alexandra; Parisot, Jean-Francois; Finot, Pierre

    2016-01-01

    This collective publication proposes presentations of scientific approaches implemented to model and simulate the behaviour of materials submitted to irradiation, of associated experimental methods, and of some recent important results. After an introduction presenting the various materials used in different types of nuclear reactors (PWR, etc.), the effects of irradiation at the macroscopic or at the atomic scale, and the multi-scale (time and space) approach to the modelling of these materials, a chapter proposes an overview of modelling tools: multi-scale approach, electronic calculations for condensed matter, inter-atomic potentials, molecular dynamics simulation, thermodynamic and medium force potentials, phase diagrams, simulation of primary damages in reactor materials, kinetic models, dislocation dynamics, production of microstructures for simulation, crystalline visco-plasticity, homogenization methods in continuum mechanics, local approach and probabilistic approach in material fracture. The next part presents tools for experimental validation: tools for microscopic characterization or for mechanical characterization, experimental reactors and tests in atomic pile, tools for irradiation by charged particles. The next chapters presents different examples of thermodynamic and kinetic modelling in the case of various alloys (zirconium alloys, iron-chromium alloys, silicon carbide, austenitic alloys), of plasticity and failure modelling

  8. A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.

    Science.gov (United States)

    Parks, Jerry M; Hu, Hao; Cohen, Aron J; Yang, Weitao

    2008-10-21

    The pseudobond method is used in quantum mechanical/molecular mechanical (QM/MM) simulations in which a covalent bond connects the quantum mechanical and classical subsystems. In this method, the molecular mechanical boundary atom is replaced by a special quantum mechanical atom with one free valence that forms a bond with the rest of the quantum mechanical subsystem. This boundary atom is modified through the use of a parametrized effective core potential and basis set. The pseudobond is designed to reproduce the properties of the covalent bond that it has replaced, while invoking as small a perturbation as possible on the system. Following the work of Zhang [J. Chem. Phys. 122, 024114 (2005)], we have developed new pseudobond parameters for use in the simulation of enzymatic systems. Our parameters yield improved electrostatics and deprotonation energies, while at the same time maintaining accurate geometries. We provide parameters for C(ps)(sp(3))-C(sp(3)), C(ps)(sp(3))-C(sp(2),carbonyl), and C(ps)(sp(3))-N(sp(3)) pseudobonds, which allow the interface between the quantum mechanical and molecular mechanical subsystems to be constructed at either the C(alpha)-C(beta) bond of a given amino acid residue or along the peptide backbone. In addition, we demonstrate the efficiency of our parametrization method by generating residue-specific pseudobond parameters for a single amino acid. Such an approach may enable higher accuracy than general purpose parameters for specific QM/MM applications.

  9. Synthesis, Analysis And Simulation Of a Four-Bar Mechanism Using ...

    African Journals Online (AJOL)

    Kinematic synthesis of the four-bar mechanism using the complex number method is presented. The results of the synthesis process are analyzed to determine motion characteristics of the mechanism. These motion characteristics are then used for simulation of the mechanism. Matlab programs are written for solving the ...

  10. New Observations of Balmer Continuum Flux in Solar Flares Instrument Description and First Results

    Czech Academy of Sciences Publication Activity Database

    Kotrč, Pavel; Procházka, O.; Heinzel, Petr

    2016-01-01

    Roč. 291, č. 3 (2016), s. 779-789 ISSN 0038-0938 R&D Projects: GA ČR GAP209/12/1652 Grant - others:EC(XE) 295272; EC(XE) 606862 Program:FP7; FP7 Institutional support: RVO:67985815 Keywords : flares * spectrum * Balmer continuum Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 2.682, year: 2016

  11. The Co-creation Continuum

    DEFF Research Database (Denmark)

    Ind, Nicholas; Iglesias, Oriol; Markovic, Stefan

    2017-01-01

    -creation - from tactical market research tool to strategic collaborative innovation method, and shows that brands can be positioned along a continuum between these two polarities. This article also presents the implications for those that want to seize the potential of co-creation....

  12. Using the discrete element method to simulate brittle fracture in the indentation of a silica glass with a blunt indenter

    International Nuclear Information System (INIS)

    Andre, Damien; Iordanoff, Ivan; Charles, Jean-luc; Jebahi, Mohamed; Neauport, Jerome

    2013-01-01

    The mechanical behavior of materials is usually simulated by a continuous mechanics approach. However, non-continuous phenomena such as multi-fracturing cannot be accurately simulated using a continuous description. The discrete element method (DEM) naturally accounts for discontinuities and is therefore a good alternative to the continuum approach. This work uses a discrete element model based on interaction given by 3D beam model. This model has proved to correctly simulate the elastic properties at the macroscopic scale. The simulation of brittle cracks is now tackled. This goal is attained by computing a failure criterion based on an equivalent hydrostatic stress. This microscopic criterion is then calibrated to fit experimental values of the macroscopic failure stress. Then, the simulation results are compared to experimental results of indentation tests in which a spherical indenter is used to load a silica glass, which is considered to be a perfectly brittle elastic material. (authors)

  13. Bursts and shocks in a continuum shell model

    DEFF Research Database (Denmark)

    Andersen, Ken Haste; Bohr, Tomas; Jensen, M.H.

    1998-01-01

    We study a burst event, i.e., the evolution of an initial condition having support only in a finite interval of k-space, in the continuum shell model due to Parisi. We show that the continuum equation without forcing or dissipation can be explicitly written in characteristic form and that the right...

  14. Application of viscoelastic continuum damage approach to predict fatigue performance of Binzhou perpetual pavements

    Directory of Open Access Journals (Sweden)

    Wei Cao

    2016-04-01

    Full Text Available For this study, the Binzhou perpetual pavement test sections constructed in Shandong Province, China, were simulated for long-term fatigue performance using the layered viscoelastic pavement analysis for critical distresses (LVECD finite element software package. In this framework, asphalt concrete was treated in the context of linear viscoelastic continuum damage theory. A recently developed unified fatigue failure criterion that defined the boundaries of the applicable region of the theory was also incorporated. The mechanistic modeling of the fatigue mechanisms was able to accommodate the complex temperature variations and loading conditions of the field pavements in a rigorous manner. All of the material models were conveniently characterized by dynamic modulus tests and direct tension cyclic fatigue tests in the laboratory using cylindrical specimens. By comparing the obtained damage characteristic curves and failure criteria, it is found that mixtures with small aggregate particle sizes, a dense gradation, and modified asphalt binder tended to exhibit the best fatigue resistance at the material level. The 15-year finite element structural simulation results for all the test sections indicate that fatigue performance has a strong dependence on the thickness of the asphalt pavements. Based on the predicted location and severity of the fatigue damage, it is recommended that Sections 1 and 3 of the Binzhou test sections be employed for perpetual pavement design.

  15. Lyman continuum observations of solar flares

    Science.gov (United States)

    Machado, M. E.; Noyes, R. W.

    1978-01-01

    A study is made of Lyman continuum observations of solar flares, using data obtained by the EUV spectroheliometer on the Apollo Telescope Mount. It is found that there are two main types of flare regions: an overall 'mean' flare coincident with the H-alpha flare region, and transient Lyman continuum kernels which can be identified with the H-alpha and X-ray kernels observed by other authors. It is found that the ground level hydrogen population in flares is closer to LTE than in the quiet sun and active regions, and that the level of Lyman continuum formation is lowered in the atmosphere from a mass column density .000005 g/sq cm in the quiet sun to .0003 g/sq cm in the mean flare, and to .001 g/sq cm in kernels. From these results the amount of chromospheric material 'evaporated' into the high temperature region is derived, which is found to be approximately 10 to the 15th g, in agreement with observations of X-ray emission measures.

  16. Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.

    Science.gov (United States)

    Acevedo, Orlando; Jorgensen, William L

    2010-01-19

    Application of combined quantum and molecular mechanical (QM/MM) methods focuses on predicting activation barriers and the structures of stationary points for organic and enzymatic reactions. Characterization of the factors that stabilize transition structures in solution and in enzyme active sites provides a basis for design and optimization of catalysts. Continued technological advances allowed for expansion from prototypical cases to mechanistic studies featuring detailed enzyme and condensed-phase environments with full integration of the QM calculations and configurational sampling. This required improved algorithms featuring fast QM methods, advances in computing changes in free energies including free-energy perturbation (FEP) calculations, and enhanced configurational sampling. In particular, the present Account highlights development of the PDDG/PM3 semi-empirical QM method, computation of multi-dimensional potentials of mean force (PMF), incorporation of on-the-fly QM in Monte Carlo (MC) simulations, and a polynomial quadrature method for efficient modeling of proton-transfer reactions. The utility of this QM/MM/MC/FEP methodology is illustrated for a variety of organic reactions including substitution, decarboxylation, elimination, and pericyclic reactions. A comparison to experimental kinetic results on medium effects has verified the accuracy of the QM/MM approach in the full range of solvents from hydrocarbons to water to ionic liquids. Corresponding results from ab initio and density functional theory (DFT) methods with continuum-based treatments of solvation reveal deficiencies, particularly for protic solvents. Also summarized in this Account are three specific QM/MM applications to biomolecular systems: (1) a recent study that clarified the mechanism for the reaction of 2-pyrone derivatives catalyzed by macrophomate synthase as a tandem Michael-aldol sequence rather than a Diels-Alder reaction, (2) elucidation of the mechanism of action of fatty

  17. Geometric continuum regularization of quantum field theory

    International Nuclear Information System (INIS)

    Halpern, M.B.

    1989-01-01

    An overview of the continuum regularization program is given. The program is traced from its roots in stochastic quantization, with emphasis on the examples of regularized gauge theory, the regularized general nonlinear sigma model and regularized quantum gravity. In its coordinate-invariant form, the regularization is seen as entirely geometric: only the supermetric on field deformations is regularized, and the prescription provides universal nonperturbative invariant continuum regularization across all quantum field theory. 54 refs

  18. Quantifying the uncertainty of kinetic-theory predictions of clustering. Final Report covering 21 September 2011 - 20 September 2014

    Energy Technology Data Exchange (ETDEWEB)

    Hrenya, Christine [Univ. of Colorado, Boulder, CO (United States). Chemical and Biological Engineering

    2014-09-20

    Previous work has indicated that inelastic grains undergoing homogeneous cooling may be unstable, giving rise to the formation of velocity vortices and particle clusters for sufficiently large systems. Such instabilities are observed in industrial coal and biomass gasifiers and are known to influence gas-solid contact area, mixing dynamics, and heat/mass transfer rates. However, the driving mechanisms that lead to vortices and clusters are not well understood. Discrete-particle simulations provide a well-established method for understanding such mechanisms but are not a feasible technique for predicting the behavior of large-scale systems. Kinetic-theory-based continuum models offer an effective means of describing such flows, and instabilities present a stringent test of such models due to the transient, three-dimensional nature of instabilities and the large range of time and length scales over which these mechanisms occur.This work begins with the study, via a combination of continuum models and discrete- particle simulations, of a relatively simple flow and includes additional complexities in a stepwise manner to assess various driving mechanisms. Comparisons with discrete-particle simulations, which offer detailed, well-established (but computationally limited) descriptions of particle flows, indicate the ability of continuum models to accurately incorporate each mechanism. Specifically, the critical length scale for velocity vortices and/or particle clusters are studied via direct numerical simulation, molecular dynamics simulations, linear stability analyses of the continuum model, and transient simulations of the continuum model in a range of flow complexities, including moderate dissipation and particle concentration, frictional particles collisions, high gradients, and gas-solid flows. Strong agreement between kinetic-theory-based continuum models and discrete-particle simulations is found for a range for conditions. Furthermore, discrete

  19. ALMA BAND 8 CONTINUUM EMISSION FROM ORION SOURCE I

    Energy Technology Data Exchange (ETDEWEB)

    Hirota, Tomoya; Matsumoto, Naoko [Mizusawa VLBI Observatory, National Astronomical Observatory of Japan, Osawa 2-21-1, Mitaka-shi, Tokyo 181-8588 (Japan); Machida, Masahiro N.; Matsushita, Yuko [Department of Earth and Planetary Sciences, Faculty of Sciences, Kyushu University, Motooka 744, Nishi-ku, Fukuoka-shi, Fukuoka 819-0395 (Japan); Motogi, Kazuhito; Honma, Mareki [Mizusawa VLBI Observatory, National Astronomical Observatory of Japan, Hoshigaoka2-12, Mizusawa-ku, Oshu-shi, Iwate 023-0861 (Japan); Kim, Mi Kyoung [Korea Astronomy and Space Science Institute, Hwaam-dong 61-1, Yuseong-gu, Daejeon, 305-348 (Korea, Republic of); Burns, Ross A., E-mail: tomoya.hirota@nao.ac.jp [Joint Institute for VLBI in Europe, Postbus 2, 7990 AA, Dwingeloo (Netherlands)

    2016-12-20

    We have measured continuum flux densities of a high-mass protostar candidate, a radio source I in the Orion KL region (Orion Source I) using the Atacama Large Millimeter/Submillimeter Array (ALMA) at band 8 with an angular resolution of 0.″1. The continuum emission at 430, 460, and 490 GHz associated with Source I shows an elongated structure along the northwest–southeast direction perpendicular to the so-called low-velocity bipolar outflow. The deconvolved size of the continuum source, 90 au × 20 au, is consistent with those reported previously at other millimeter/submillimeter wavelengths. The flux density can be well fitted to the optically thick blackbody spectral energy distribution, and the brightness temperature is evaluated to be 700–800 K. It is much lower than that in the case of proton–electron or H{sup −} free–free radiations. Our data are consistent with the latest ALMA results by Plambeck and Wright, in which the continuum emission was proposed to arise from the edge-on circumstellar disk via thermal dust emission, unless the continuum source consists of an unresolved structure with a smaller beam filling factor.

  20. One millimeter continuum observations of high redshift quasars

    International Nuclear Information System (INIS)

    Ennis, D.J.; Soifer, B.T.

    1981-01-01

    Upper limits to the one-millimeter continuum flux densities of the high redshift quasars B2 1225 + 31, Ton 490, and PHL 957 are presented. The upper limit to the power observed from these quasars at 1 mm is, on the average, one half of the observed power in the continuum at L-alpha. These observations are used to constrain the temperature of a hypothetical dust shell which reddens the quasar line and continuum emission by an extinction optical depth sufficient to account for the anomalously low L-alpha/H-alpha emission line ratio observed in each of these quasars. For the quasars studied, dust shell temperatures between 25 K and 50 to 95 K are prohibited by the present data. A dust shell at a temperature within this span reradiating all the power absorbed from the quasar ultraviolet continuum would produce a one-millimeter flux density greater than the measured upper limit. The average radius of the model dust shell cannot be between 70 kpc and 1 Mpc

  1. The Framework for Simulation of Bioinspired Security Mechanisms against Network Infrastructure Attacks

    Directory of Open Access Journals (Sweden)

    Andrey Shorov

    2014-01-01

    Full Text Available The paper outlines a bioinspired approach named “network nervous system" and methods of simulation of infrastructure attacks and protection mechanisms based on this approach. The protection mechanisms based on this approach consist of distributed prosedures of information collection and processing, which coordinate the activities of the main devices of a computer network, identify attacks, and determine nessesary countermeasures. Attacks and protection mechanisms are specified as structural models using a set-theoretic approach. An environment for simulation of protection mechanisms based on the biological metaphor is considered; the experiments demonstrating the effectiveness of the protection mechanisms are described.

  2. The framework for simulation of bioinspired security mechanisms against network infrastructure attacks.

    Science.gov (United States)

    Shorov, Andrey; Kotenko, Igor

    2014-01-01

    The paper outlines a bioinspired approach named "network nervous system" and methods of simulation of infrastructure attacks and protection mechanisms based on this approach. The protection mechanisms based on this approach consist of distributed procedures of information collection and processing, which coordinate the activities of the main devices of a computer network, identify attacks, and determine necessary countermeasures. Attacks and protection mechanisms are specified as structural models using a set-theoretic approach. An environment for simulation of protection mechanisms based on the biological metaphor is considered; the experiments demonstrating the effectiveness of the protection mechanisms are described.

  3. Provably unbounded memory advantage in stochastic simulation using quantum mechanics

    Science.gov (United States)

    Garner, Andrew J. P.; Liu, Qing; Thompson, Jayne; Vedral, Vlatko; Gu, mile

    2017-10-01

    Simulating the stochastic evolution of real quantities on a digital computer requires a trade-off between the precision to which these quantities are approximated, and the memory required to store them. The statistical accuracy of the simulation is thus generally limited by the internal memory available to the simulator. Here, using tools from computational mechanics, we show that quantum processors with a fixed finite memory can simulate stochastic processes of real variables to arbitrarily high precision. This demonstrates a provable, unbounded memory advantage that a quantum simulator can exhibit over its best possible classical counterpart.

  4. Separating grain boundary migration mechanisms in molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ulomek, Felix; Mohles, Volker

    2016-01-01

    In molecular dynamics (MD) simulations of grain boundary (GB) migration it is quite common to find a temperature dependence of GB mobility that deviates strongly from an Arrhenius-type dependence. This usually indicates that more than one mechanism is actually active. With the goal to separate different GB migration mechanisms we investigate a Σ7 <111> 38.2° GB by MD using an EAM potential for aluminium. To drive the GB with a well-known and adjustable force, the energy conserving orientational driving force (ECO DF) is used that had been introduced recently. The magnitude of the DF and the temperature are varied. This yielded a high and a low temperature range for the GB velocity, with a transition temperature that depends on the magnitude of the DF. A method is introduced which allows both a visual and a statistical characterization of GB motion on a per atom basis. These analyses reveal that two mechanisms are active in this GB, a shuffling mechanism and its initiation. These mechanisms operate in a sequential, coupled manner. Based on this, a simple model is introduced that describes all simulated GB velocities (and hence the mobility) very well, including the transition between the dominating mechanisms.

  5. Solid mechanics theory, modeling, and problems

    CERN Document Server

    Bertram, Albrecht

    2015-01-01

    This textbook offers an introduction to modeling the mechanical behavior of solids within continuum mechanics and thermodynamics. To illustrate the fundamental principles, the book starts with an overview of the most important models in one dimension. Tensor calculus, which is called for in three-dimensional modeling, is concisely presented in the second part of the book. Once the reader is equipped with these essential mathematical tools, the third part of the book develops the foundations of continuum mechanics right from the beginning. Lastly, the book’s fourth part focuses on modeling the mechanics of materials and in particular elasticity, viscoelasticity and plasticity. Intended as an introductory textbook for students and for professionals interested in self-study, it also features numerous worked-out examples to aid in understanding.

  6. A continuum self organized critically model of turbulent heat transport in tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    Tangri, V; Das, A; Kaw, P; Singh, R [Institute for Plasma Research, Gandhinagar (India)

    2003-09-01

    Based on the now well known and experimentally observed critical gradient length (R/L{sub Te} = RT/{nabla}T) in tokamaks, we present a continuum one dimensional model for explaining self organized heat transport in tokamaks. Key parameters of this model include a novel hysteresis parameter which ensures that the switch of heat transport coefficient {chi} upwards and downwards takes place at two different values of R/L{sub Te}. Extensive numerical simulations of this model reproduce many features of present day tokamaks such as submarginal temperature profiles, intermittent transport events, 1/f scaling of the frequency spectra, propagating fronts, etc. This model utilises a minimal set of phenomenological parameters, which may be determined from experiments and/or simulations. Analytical and physical understanding of the observed features has also been attempted. (author)

  7. On deformation of complex continuum immersed in a plane space

    Science.gov (United States)

    Kovalev, V. A.; Murashkin, E. V.; Radayev, Y. N.

    2018-05-01

    The present paper is devoted to mathematical modelling of complex continua deformations considered as immersed in an external plane space. The complex continuum is defined as a differential manifold supplied with metrics induced by the external space. A systematic derivation of strain tensors by notion of isometric immersion of the complex continuum into a plane space of a higher dimension is proposed. Problem of establishing complete systems of irreducible objective strain and extrastrain tensors for complex continuum immersed in an external plane space is resolved. The solution to the problem is obtained by methods of the field theory and the theory of rational algebraic invariants. Strain tensors of the complex continuum are derived as irreducible algebraic invariants of contravariant vectors of the external space emerging as functional arguments in the complex continuum action density. Present analysis is restricted to rational algebraic invariants. Completeness of the considered systems of rational algebraic invariants is established for micropolar elastic continua. Rational syzygies for non-quadratic invariants are discussed. Objective strain tensors (indifferent to frame rotations in the external plane space) for micropolar continuum are alternatively obtained by properly combining multipliers of polar decompositions of deformation and extra-deformation gradients. The latter is realized only for continua immersed in a plane space of the equal mathematical dimension.

  8. Continuum gamma-ray spectroscopy

    International Nuclear Information System (INIS)

    Diamond, R.M.

    1981-06-01

    When angular momentum is added to a nucleus, it is, of course, carried by the individual nucleons, but two limiting types of behavior may be distinguished: (1) a small number of high-j particles align with the rotation axis and (2) the nucleus is deformed and rotates as a whole. At high spin all nuclei seem to show a compromise utilizing both motions. The excited nuclei left as products of (HI,xn) reactions have so many pathways down that none of the γ-ray transitions have enough intensity to be seen individually until the population gathers near the yrast line. This occurs usually between spin 20 to 40 h-bar. All our information on the higher states comes from their continuum spectra. With the new techniques that are developing, including the use of multiplicity filters, total-energy spectrometers, energy correlation studies, crystal balls, and observation of giant dipole resonances in the continuum spectra, there is hope to learn much about the nature of the high-spin states

  9. Nonlocal continuum field theories

    CERN Document Server

    2002-01-01

    Nonlocal continuum field theories are concerned with material bodies whose behavior at any interior point depends on the state of all other points in the body -- rather than only on an effective field resulting from these points -- in addition to its own state and the state of some calculable external field. Nonlocal field theory extends classical field theory by describing the responses of points within the medium by functionals rather than functions (the "constitutive relations" of classical field theory). Such considerations are already well known in solid-state physics, where the nonlocal interactions between the atoms are prevalent in determining the properties of the material. The tools developed for crystalline materials, however, do not lend themselves to analyzing amorphous materials, or materials in which imperfections are a major part of the structure. Nonlocal continuum theories, by contrast, can describe these materials faithfully at scales down to the lattice parameter. This book presents a unif...

  10. STATCONT: A statistical continuum level determination method for line-rich sources

    Science.gov (United States)

    Sánchez-Monge, Á.; Schilke, P.; Ginsburg, A.; Cesaroni, R.; Schmiedeke, A.

    2018-01-01

    STATCONT is a python-based tool designed to determine the continuum emission level in spectral data, in particular for sources with a line-rich spectrum. The tool inspects the intensity distribution of a given spectrum and automatically determines the continuum level by using different statistical approaches. The different methods included in STATCONT are tested against synthetic data. We conclude that the sigma-clipping algorithm provides the most accurate continuum level determination, together with information on the uncertainty in its determination. This uncertainty can be used to correct the final continuum emission level, resulting in the here called `corrected sigma-clipping method' or c-SCM. The c-SCM has been tested against more than 750 different synthetic spectra reproducing typical conditions found towards astronomical sources. The continuum level is determined with a discrepancy of less than 1% in 50% of the cases, and less than 5% in 90% of the cases, provided at least 10% of the channels are line free. The main products of STATCONT are the continuum emission level, together with a conservative value of its uncertainty, and datacubes containing only spectral line emission, i.e., continuum-subtracted datacubes. STATCONT also includes the option to estimate the spectral index, when different files covering different frequency ranges are provided.

  11. Near-infrared water vapour self-continuum at close to room temperature

    International Nuclear Information System (INIS)

    Ptashnik, I.V.; Petrova, T.M.; Ponomarev, Yu.N.; Shine, K.P.; Solodov, A.A.; Solodov, A.M.

    2013-01-01

    The gaseous absorption of solar radiation within near-infrared atmospheric windows in the Earth's atmosphere is dominated by the water vapour continuum. Recent measurements by Baranov et al. (2011) [17] in 2500 cm −1 (4 μm) window and by Ptashnik et al. (2011) [18] in a few near-infrared windows revealed that the self-continuum absorption is typically an order of magnitude stronger than given by the MT C KD continuum model prior to version 2.5. Most of these measurements, however, were made at elevated temperatures, which makes their application to atmospheric conditions difficult. Here we report new laboratory measurements of the self-continuum absorption at 289 and 318 K in the near-infrared spectral region 1300–8000 cm −1 , using a multipass 30 m base cell with total optical path 612 m. Our results confirm the main conclusions of the previous measurements both within bands and in windows. Of particular note is that we present what we believe to be the first near-room temperature measurement using Fourier Transform Spectrometry of the self-continuum in the 6200 cm −1 (1.6 μm) window, which provides tentative evidence that, at such temperatures, the water vapour continuum absorption may be as strong as it is in 2.1 μm and 4 μm windows and up to 2 orders of magnitude stronger than the MT C KD-2.5 continuum. We note that alternative methods of measuring the continuum in this window have yielded widely differing assessment of its strength, which emphasises the need for further measurements. -- Highlights: ► New lab measurements of the near-infrared water vapour self-continuum absorption. ► First room-temperature data on the self-continuum in the 1.6 μm window. ► In the 1.6 μm window the new data exceed MT C KD-2.5 model by 2 orders of magnitude

  12. Deformation mechanisms in nanotwinned copper by molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xing [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083 (China); Lu, Cheng, E-mail: chenglu@uow.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Tieu, Anh Kiet; Pei, Linqing; Zhang, Liang; Su, Lihong [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Zhan, Lihua [State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083 (China)

    2017-02-27

    Nanotwinned materials exhibit simultaneous ultrahigh strength and high ductility which is attributed to the interactions between dislocations and twin boundaries but the specific deformation mechanisms are rarely seen in experiments at the atomic level. Here we use large scale molecular dynamics simulations to explore this intricate interplay during the plastic deformation of nanotwinned Cu. We demonstrate that the dominant deformation mechanism transits dynamically from slip transfer to twin boundary migration to slip-twin interactions as the twin boundary orientation changes from horizontal to slant, and then to a vertical direction. Building on the fundamental physics of dislocation processes from computer simulations and combining the available experimental investigations, we unravel the underlying deformation mechanisms for nanotwinned Cu, incorporating all three distinct dislocation processes. Our results give insights into systematically engineering the nanoscale twins to fabricate nanotwinned metals or alloys that have high strength and considerable ductility.

  13. Finite element simulation of asphalt fatigue testing

    DEFF Research Database (Denmark)

    Ullidtz, Per; Kieler, Thomas Lau; Kargo, Anders

    1997-01-01

    The traditional interpretation of fatigue tests on asphalt mixes has been in terms of a logarithmic linear relationship between the constant stress or strain amplitude and the number of load repetitions to cause failure, often defined as a decrease in modulus to half the initial value...... damage mechanics.The paper describes how continuum damage mechanics may be used with a finite element program to explain the progressive deterioration of asphalt mixes under laboratory fatigue testing. Both constant stress and constant strain testing are simulated, and compared to the actual results from...... three point and four point fatigue test on different mixes. It is shown that the same damage law, based on energy density, may be used to explain the gradual deterioration under constant stress as well as under constant strain testing.Some of the advantages of using this method for interpreting fatigue...

  14. Predicting Silk Fiber Mechanical Properties through Multiscale Simulation and Protein Design.

    Science.gov (United States)

    Rim, Nae-Gyune; Roberts, Erin G; Ebrahimi, Davoud; Dinjaski, Nina; Jacobsen, Matthew M; Martín-Moldes, Zaira; Buehler, Markus J; Kaplan, David L; Wong, Joyce Y

    2017-08-14

    Silk is a promising material for biomedical applications, and much research is focused on how application-specific, mechanical properties of silk can be designed synthetically through proper amino acid sequences and processing parameters. This protocol describes an iterative process between research disciplines that combines simulation, genetic synthesis, and fiber analysis to better design silk fibers with specific mechanical properties. Computational methods are used to assess the protein polymer structure as it forms an interconnected fiber network through shearing and how this process affects fiber mechanical properties. Model outcomes are validated experimentally with the genetic design of protein polymers that match the simulation structures, fiber fabrication from these polymers, and mechanical testing of these fibers. Through iterative feedback between computation, genetic synthesis, and fiber mechanical testing, this protocol will enable a priori prediction capability of recombinant material mechanical properties via insights from the resulting molecular architecture of the fiber network based entirely on the initial protein monomer composition. This style of protocol may be applied to other fields where a research team seeks to design a biomaterial with biomedical application-specific properties. This protocol highlights when and how the three research groups (simulation, synthesis, and engineering) should be interacting to arrive at the most effective method for predictive design of their material.

  15. PREFACE: Continuum Models and Discrete Systems Symposia (CMDS-12)

    Science.gov (United States)

    Chakrabarti, Bikas K.

    2011-09-01

    The 12th International Symposium on Continuum Models and Discrete Systems (CMDS-12) (http://www.saha.ac.in/cmp/cmds.12/) took place at the Saha Institute of Nuclear Physics in Kolkata from 21-25 February 2011. Previous CMDS symposia were held in Kielce (Poland, 1975), Mont Gabriel (Canada, 1977), Freudenstadt (Federal Republic of Germany, 1979), Stockholm (Sweden, 1981), Nottingham (United Kingdom, 1985), Dijon (France, 1989), Paderborn (Germany, 1992), Varna (Bulgaria, 1995), Istanbul (Turkey, 1998), Shoresh (Israel, 2003) and Paris (France, 2007). The broad interdisciplinary character, limited number of participants (not exceeding 100) and informal and friendly atmosphere of these meetings has made them a well-acknowledged place to make highly fruitful contacts and exchange ideas, methods and results. The purpose of CMDS is to bring together scientists with different backgrounds who work on continuum theories of discrete mechanical and thermodynamical systems in the fields of mathematics, theoretical and applied mechanics, physics, material science, and engineering. The spirit of the CMDS meetings is to stimulate extensive and active interdisciplinary research. The International Scientific Committee members of this conference were: David J Bergman (Chairman CMDS 10), Tel Aviv University, Israel; Bikas K Chakrabarti (Chairman CMDS 12), Saha Institute of Nuclear Physics, India; Alex Hansen, Norwegian University of Science and Technology, Norway; Hans Jürgen Herrmann, Institute for Building Materials, ETH, Switzerland; Esin Inan (Chairman CMDS 9), Istanbul Technical University, Turkey; Dominique Jeulin (Chairman CMDS 11), Ecole des Mines de Paris, France; Frank Juelicher, Max-Planck-Institute for the Physics of Complex Systems, Germany; Hikaru Kawamura, University of Osaka, Japan; Graeme Milton, University of Utah, USA; Natalia Movchan, University of Liverpool, UK; and Ping Sheng, The Hong Kong University of Science and Technology, Hong Kong. At CMDS-12 the topics

  16. Continuum of Care (COC) Areas

    Data.gov (United States)

    Department of Housing and Urban Development — The purpose of the Continuum of Care (CoC) Homeless Assistance Programs is to reduce the incidence of homelessness in CoC communities by assisting homeless...

  17. Chaos, scaling and existence of a continuum limit in classical non-Abelian lattice gauge theory

    International Nuclear Information System (INIS)

    Nielsen, H.B.; Rugh, H.H.; Rugh, S.E.

    1996-01-01

    We discuss space-time chaos and scaling properties for classical non-Abelian gauge fields discretized on a spatial lattice. We emphasize that there is a open-quote no goclose quotes for simulating the original continuum classical gauge fields over a long time span since there is a never ending dynamical cascading towards the ultraviolet. We note that the temporal chaotic properties of the original continuum gauge fields and the lattice gauge system have entirely different scaling properties thereby emphasizing that they are entirely different dynamical systems which have only very little in common. Considered as a statistical system in its own right the lattice gauge system in a situation where it has reached equilibrium comes closest to what could be termed a open-quotes continuum limitclose quotes in the limit of very small energies (weak non-linearities). We discuss the lattice system both in the limit for small energies and in the limit of high energies where we show that there is a saturation of the temporal chaos as a pure lattice artifact. Our discussion focuses not only on the temporal correlations but to a large extent also on the spatial correlations in the lattice system. We argue that various conclusions of physics have been based on monitoring the non-Abelian lattice system in regimes where the fields are correlated over few lattice units only. This is further evidenced by comparison with results for Abelian lattice gauge theory. How the real time simulations of the classical lattice gauge theory may reach contact with the real time evolution of (semi-classical aspects of) the quantum gauge theory (e.g. Q.C.D.) is left an important question to be further examined

  18. Artistic understanding as embodied simulation.

    Science.gov (United States)

    Gibbs, Raymond W

    2013-04-01

    Bullot & Reber (B&R) correctly include historical perspectives into the scientific study of art appreciation. But artistic understanding always emerges from embodied simulation processes that incorporate the ongoing dynamics of brains, bodies, and world interactions. There may not be separate modes of artistic understanding, but a continuum of processes that provide imaginative simulations of the artworks we see or hear.

  19. Provably unbounded memory advantage in stochastic simulation using quantum mechanics

    International Nuclear Information System (INIS)

    Garner, Andrew J P; Thompson, Jayne; Vedral, Vlatko; Gu, Mile; Liu, Qing

    2017-01-01

    Simulating the stochastic evolution of real quantities on a digital computer requires a trade-off between the precision to which these quantities are approximated, and the memory required to store them. The statistical accuracy of the simulation is thus generally limited by the internal memory available to the simulator. Here, using tools from computational mechanics, we show that quantum processors with a fixed finite memory can simulate stochastic processes of real variables to arbitrarily high precision. This demonstrates a provable, unbounded memory advantage that a quantum simulator can exhibit over its best possible classical counterpart. (paper)

  20. Discrete mechanics

    CERN Document Server

    Caltagirone, Jean-Paul

    2014-01-01

    This book presents the fundamental principles of mechanics to re-establish the equations of Discrete Mechanics. It introduces physics and thermodynamics associated to the physical modeling.  The development and the complementarity of sciences lead to review today the old concepts that were the basis for the development of continuum mechanics. The differential geometry is used to review the conservation laws of mechanics. For instance, this formalism requires a different location of vector and scalar quantities in space. The equations of Discrete Mechanics form a system of equations where the H

  1. Morphing continuum analysis of energy transfer in compressible turbulence

    Science.gov (United States)

    Cheikh, Mohamad Ibrahim; Wonnell, Louis B.; Chen, James

    2018-02-01

    A shock-preserving finite volume solver with the generalized Lax-Friedrichs splitting flux for morphing continuum theory (MCT) is presented and verified. The numerical MCT solver is showcased in a supersonic turbulent flow with Mach 2.93 over an 8∘ compression ramp. The simulation results validated MCT with experiments as an alternative for modeling compressible turbulence. The required size of the smallest mesh cell for the MCT simulation is shown to be almost an order larger than that in a similar direct numerical simulation study. The comparison shows MCT is a much more computationally friendly theory than the classical Navier-Stokes equations. The dynamics of energy cascade at the length scale of individual eddies is illuminated through the subscale rotation introduced by MCT. In this regard, MCT provides a statistical averaging procedure for capturing energy transfer in compressible turbulence, not found in classical fluid theories. Analysis of the MCT results show the existence of a statistical coupling of the internal and translational kinetic energy fluctuations with the corresponding eddy rotational energy fluctuations, indicating a multiscale transfer of energy. In conclusion, MCT gives a new characterization of the energy cascade within compressible turbulence without the use of excessive computational resources.

  2. Quantum Mechanical Balance Equation Approach to Semiconductor Device Simulation

    National Research Council Canada - National Science Library

    Cui, Long

    1997-01-01

    This research project was focused on the development of a quantum mechanical balance equation based device simulator that can model advanced, compound, submicron devices, under all transport conditions...

  3. Application of a Three-Dimensional Poroelastic BEM to Modeling the Biphasic Mechanics of Cell-Matrix Interactions in Articular Cartilage (REVISION).

    Science.gov (United States)

    Haider, Mansoor A; Guilak, Farshid

    2007-06-15

    Articular cartilage exhibits viscoelasticity in response to mechanical loading that is well described using biphasic or poroelastic continuum models. To date, boundary element methods (BEMs) have not been employed in modeling biphasic tissue mechanics. A three dimensional direct poroelastic BEM, formulated in the Laplace transform domain, is applied to modeling stress relaxation in cartilage. Macroscopic stress relaxation of a poroelastic cylinder in uni-axial confined compression is simulated and validated against a theoretical solution. Microscopic cell deformation due to poroelastic stress relaxation is also modeled. An extended Laplace inversion method is employed to accurately represent mechanical responses in the time domain.

  4. Exploring the Local Elastic Properties of Bilayer Membranes Using Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Pieffet, Gilles; Botero, Alonso; Peters, Günther H.J.

    2014-01-01

    Membrane mechanical elastic properties regulate a variety of cellular processes involving local membrane deformation, such as ion channel function and vesicle fusion. In this work, we used molecular dynamics simulations to estimate the local elastic properties of a membrane. For this, we calculated...... the stretching process in molecular detail, allowing us to fit this profile to a previously proposed continuum elastic model. Through this approach, we calculated an effective membrane spring constant of 42 kJ-2.mol-1, which is in good agreement with the PMF calculation. Furthermore, the solvation energy we...

  5. Continuum Thinking and the Contexts of Personal Information Management

    Science.gov (United States)

    Huvila, Isto; Eriksen, Jon; Häusner, Eva-Maria; Jansson, Ina-Maria

    2014-01-01

    Introduction: Recent personal information management literature has underlined the significance of the contextuality of personal information and its use. The present article discusses the applicability of the records continuum model and its generalisation, continuum thinking, as a theoretical framework for explicating the overlap and evolution of…

  6. Statistical mechanics of violent relaxation

    International Nuclear Information System (INIS)

    Shu, F.H.

    1978-01-01

    We reexamine the foundations of Lynden-Bell's statistical mechanical discussion of violent relaxation in collisionless stellar systems. We argue that Lynden-Bell's formulation in terms of a continuum description introduces unnecessary complications, and we consider a more conventional formulation in terms of particles. We then find the exclusion principle discovered by Lynden-Bell to be quantitatively important only at phase densities where two-body encounters are no longer negligible. Since the edynamical basis for the exclusion principle vanishes in such cases anyway, Lynden-Bell statistics always reduces in practice to Maxwell-Boltzmann statistics when applied to stellar systems. Lynden-Bell also found the equilibrium distribution function generally to be a sum of Maxwellians with velocity dispersions dependent on the phase density at star formation. We show that this difficulty vanishes in the particulate description for an encounterless stellar system as long as stars of different masses are initially well mixed in phase space. Our methods also demonstrate the equivalence between Gibbs's formalism which uses the microcanonical ensemble and Boltzmann's formalism which uses a coarse-grained continuum description. In addition, we clarify the concept of irreversible behavior on a macroscopic scale for an encounterless stellar system. Finally, we comment on the use of unusual macroscopic constraints to simulate the effects of incomplete relaxation

  7. Lattice Boltzmann method for multi-component, non-continuum mass diffusion

    International Nuclear Information System (INIS)

    Joshi, Abhijit S; Peracchio, Aldo A; Grew, Kyle N; Chiu, Wilson K S

    2007-01-01

    Recently, there has been a great deal of interest in extending the lattice Boltzmann method (LBM) to model transport phenomena in the non-continuum regime. Most of these studies have focused on single-component flows through simple geometries. This work examines an ad hoc extension of a recently developed LBM model for multi-component mass diffusion (Joshi et al 2007 J. Phys. D: Appl. Phys. 40 2961) to model mass diffusion in the non-continuum regime. In order to validate the method, LBM results for ternary diffusion in a two-dimensional channel are compared with predictions of the dusty gas model (DGM) over a range of Knudsen numbers. A calibration factor based on the DGM is used in the LBM to correlate Knudsen diffusivity to pore size. Results indicate that the LBM can be a useful tool for predicting non-continuum mass diffusion (Kn > 0.001), but additional research is needed to extend the range of applicability of the algorithm for a larger parameter space. Guidelines are given on using the methodology described in this work to model non-continuum mass transport in more complex geometries where the DGM is not easily applicable. In addition, the non-continuum LBM methodology can be extended to three-dimensions. An envisioned application of this technique is to model non-continuum mass transport in porous solid oxide fuel cell electrodes

  8. Simulation of thermo-mechanical effect in bulk-silicon FinFETs

    OpenAIRE

    Burenkov, Alex; Lorenz, Jürgen

    2016-01-01

    The thermo-mechanical effect in bulk-silicon FinFETs of the 14 nm CMOS technology node is studied by means of numerical simulation. The electrical performance of such devices is significantly enhanced by the intentional introduction of mechanical stress during the device processing. The thermo-mechanical effect modifies the mechanical stress distribution in active regions of the transistors when they are heated. This can lead to a modification of the electrical performance. Numerical simulati...

  9. Mechanical design of NASA Ames Research Center vertical motion simulator

    Science.gov (United States)

    Engelbert, D. F.; Bakke, A. P.; Chargin, M. K.; Vallotton, W. C.

    1976-01-01

    NASA has designed and is constructing a new flight simulator with large vertical travel. Several aspects of the mechanical design of this Vertical Motion Simulator (VMS) are discussed, including the multiple rack and pinion vertical drive, a pneumatic equilibration system, and the friction-damped rigid link catenaries used as cable supports.

  10. Rheological-dynamical continuum damage model for concrete under uniaxial compression and its experimental verification

    Directory of Open Access Journals (Sweden)

    Milašinović Dragan D.

    2015-01-01

    Full Text Available A new analytical model for the prediction of concrete response under uniaxial compression and its experimental verification is presented in this paper. The proposed approach, referred to as the rheological-dynamical continuum damage model, combines rheological-dynamical analogy and damage mechanics. Within the framework of this approach the key continuum parameters such as the creep coefficient, Poisson’s ratio and damage variable are functionally related. The critical values of the creep coefficient and damage variable under peak stress are used to describe the failure mode of the concrete cylinder. The ultimate strain is determined in the post-peak regime only, using the secant stress-strain relation from damage mechanics. The post-peak branch is used for the energy analysis. Experimental data for five concrete compositions were obtained during the examination presented herein. The principal difference between compressive failure and tensile fracture is that there is a residual stress in the specimens, which is a consequence of uniformly accelerated motion of load during the examination of compressive strength. The critical interpenetration displacements and crushing energy are obtained theoretically based on the concept of global failure analysis. [Projekat Ministarstva nauke Republike Srbije, br. ON 174027: Computational Mechanics in Structural Engineering i br. TR 36017: Utilization of by-products and recycled waste materials in concrete composites for sustainable construction development in Serbia: Investigation and environmental assessment of possible applications

  11. Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.

    Energy Technology Data Exchange (ETDEWEB)

    Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

    2009-05-01

    Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. In this work, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical / molecular mechanical free energy perturbation (QM/MM-FEP) or a mixed solvation model in which N water molecules were explicitly included in the ab initio description of the reacting system (where N=1-3), with the remainder of the solvent being implicitly modelled as a continuum. Here, both COSMO and QM/MM-FEP reproduce Delta Gobs within an error of about 2kcal/mol. However, we demonstrate that in order to obtain any form of reliable results from a mixed model, it is essential to carefully select the explicit water molecules from short QM/MM runs that act as a model for the true infinite system. Additionally, the mixed models tend to be increasingly inaccurate the more explicit water molecules are placed into the system. Thus, our analysis indicates that this approach provides an unreliable way for modelling phosphate hydrolysis in solution.

  12. Mechanism change in a simulation of peer review: from junk support to elitism.

    Science.gov (United States)

    Paolucci, Mario; Grimaldo, Francisco

    2014-01-01

    Peer review works as the hinge of the scientific process, mediating between research and the awareness/acceptance of its results. While it might seem obvious that science would regulate itself scientifically, the consensus on peer review is eroding; a deeper understanding of its workings and potential alternatives is sorely needed. Employing a theoretical approach supported by agent-based simulation, we examined computational models of peer review, performing what we propose to call redesign , that is, the replication of simulations using different mechanisms . Here, we show that we are able to obtain the high sensitivity to rational cheating that is present in literature. In addition, we also show how this result appears to be fragile against small variations in mechanisms. Therefore, we argue that exploration of the parameter space is not enough if we want to support theoretical statements with simulation, and that exploration at the level of mechanisms is needed. These findings also support prudence in the application of simulation results based on single mechanisms, and endorse the use of complex agent platforms that encourage experimentation of diverse mechanisms.

  13. Evaluation of structural deformations of a mechanical connecting unit oxidizer supplies by thermo-mechanical simulation

    International Nuclear Information System (INIS)

    Kim, Sang Woo

    2016-01-01

    A Mechanical connecting unit (MCU) used in ground facilities for a Liquid propellant rocket (LPR) acts as a bridge between the onboard system and the ground oxidizer filling system. It should be resistant to structural deformations in order to guarantee successful supply of a cryogenic oxidizer and high pressure gases without reduction of sealing capability. The MCU consists of many components and linkages and operates under harsh conditions induced by a cryogenic oxidizer, high pressure gases and other mechanical forces. Thus, the evaluation of structural deformation of the MCU considering complex conditions is expensive and time consuming. The present study efficiently evaluates the structural deformations of the key components of the MCU by Thermo-mechanical simulation (TMS) based on the superposition principle. Deformations due to the mechanical loadings including weights, pressures, and spring forces are firstly evaluated by using a non-linear flexible body simulation module (FFlex) of Multi-body dynamics (MBD) software, RecurDyn. Then, thermal deformations for the deformed geometries obtained by RecurDyn were subsequently calculated. It was conducted by using a Finite element (FE) analysis software, ANSYS. The total deformations for the onboard plate and multi-channel plate in the connecting section due to the mechanical and thermal loadings were successfully evaluated. Moreover, the outer gaps at six points between two plates were calculated and verified by comparison to the measured data. Their values and tendencies showed a good agreement. The author concluded that the TMS using MBD software considering flexible bodies and an FE simulator can efficiently evaluate structural deformations of the MCU operating under the complex load and boundary conditions

  14. Evaluation of structural deformations of a mechanical connecting unit oxidizer supplies by thermo-mechanical simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sang Woo [Dept. of Mechanical Engineering, Institute of Machine Convergence Technology, Hankyong National University, Anseong (Korea, Republic of)

    2016-10-15

    A Mechanical connecting unit (MCU) used in ground facilities for a Liquid propellant rocket (LPR) acts as a bridge between the onboard system and the ground oxidizer filling system. It should be resistant to structural deformations in order to guarantee successful supply of a cryogenic oxidizer and high pressure gases without reduction of sealing capability. The MCU consists of many components and linkages and operates under harsh conditions induced by a cryogenic oxidizer, high pressure gases and other mechanical forces. Thus, the evaluation of structural deformation of the MCU considering complex conditions is expensive and time consuming. The present study efficiently evaluates the structural deformations of the key components of the MCU by Thermo-mechanical simulation (TMS) based on the superposition principle. Deformations due to the mechanical loadings including weights, pressures, and spring forces are firstly evaluated by using a non-linear flexible body simulation module (FFlex) of Multi-body dynamics (MBD) software, RecurDyn. Then, thermal deformations for the deformed geometries obtained by RecurDyn were subsequently calculated. It was conducted by using a Finite element (FE) analysis software, ANSYS. The total deformations for the onboard plate and multi-channel plate in the connecting section due to the mechanical and thermal loadings were successfully evaluated. Moreover, the outer gaps at six points between two plates were calculated and verified by comparison to the measured data. Their values and tendencies showed a good agreement. The author concluded that the TMS using MBD software considering flexible bodies and an FE simulator can efficiently evaluate structural deformations of the MCU operating under the complex load and boundary conditions.

  15. A study on the plasticity of soda-lime silica glass via molecular dynamics simulations

    Science.gov (United States)

    Urata, Shingo; Sato, Yosuke

    2017-11-01

    Molecular dynamics (MD) simulations were applied to construct a plasticity model, which enables one to simulate deformations of soda-lime silica glass (SLSG) by using continuum methods. To model the plasticity, stress induced by uniaxial and a variety of biaxial deformations was measured by MD simulations. We found that the surfaces of yield and maximum stresses, which are evaluated from the equivalent stress-strain curves, are reasonably represented by the Mohr-Coulomb ellipsoid. Comparing a finite element model using the constructed plasticity model to a large scale atomistic model on a nanoindentation simulation of SLSG reveals that the empirical method is accurate enough to evaluate the SLSG mechanical responses. Furthermore, the effect of ion-exchange on the SLSG plasticity was examined by using MD simulations. As a result, it was demonstrated that the effects of the initial compressive stress on the yield and maximum stresses are anisotropic contrary to our expectations.

  16. Micro-Structural Evolution and Size-Effects in Plastically Deformed Single Crystals: Strain Gradient Continuum Modeling

    DEFF Research Database (Denmark)

    El-Naaman, Salim Abdallah

    the macroscopic effects related to strain gradients, most predict smooth micro-structures. The evolution of dislocation micro-structures, during plastic straining of ductile crystalline materials, is highly complex and nonuniform. Published experimental measurements on deformed metal crystals show distinct......An extensive amount of research has been devoted to the development of micro-mechanics based gradient plasticity continuum theories, which are necessary for modeling micron-scale plasticity when large spatial gradients of plastic strain appear. While many models have proven successful in capturing...... strain. It is clear that many challenges are associated with modeling dislocation structures, within a framework based on continuum fields, however, since the strain gradient effects are attributed to the dislocation micro-structure, it is a natural step, in the further development of gradient theories...

  17. Teacher's opinion about learning continuum of genetics based on student's level of competence

    Science.gov (United States)

    Juniati, Etika; Subali, Bambang

    2017-08-01

    This study focuses on designing learning continuum for developing a curriculum. The objective of this study is to get the opinion of junior and senior high school teachers about Learning Continuum based on Student's Level of Competence and Specific Pedagogical Learning Material on Aspect of Genetics Aspects. This research is a survey research involving 281 teachers from junior and senior high school teachers as respondents taken from five districts and city in Yogyakarta Special Region. The results of this study show that most of the junior high school teachers argue that sub aspects individual reproduction should be taught to students of grade VII and IX, virus reproduction at the grade X, and cell reproduction to mutation at the grade IX with level of competence to understand (C2) while most of the senior high school teachers argue that sub aspects individual, cell, and virus reproduction must be taught to students of grade X and division mechanism to mutation at the grade XII with level of competence to understand (C2), apply (C3), and analyze (C4). Based on the opinion of teachers, sub concepts in genetics can be taught from junior high school with different in the scope of materials but learning continuum that has been developed is not relevant with the students cognitive development and their grades.

  18. Dynamic Modelling for Planar Extensible Continuum Robot Manipulators

    Science.gov (United States)

    2006-01-01

    to the OCTARM continuum ma- nipulator. The OCTARM manipulator is a biologically inspired soft robot manipulator resembling an elephant trunk or an... octopus arm [18]. The OCTARM, shown in Figure 1, is a three-section robot with nine degrees of freedom. Aside from two axis bending with constant...increasing interest in designing �biologically inspired � continuum robots . Some of these designs are mimicking trunks [8], [25], tentacles [17], [21], [24

  19. Optical Realization of Double-Continuum Fano Interference and Coherent Control in Plasmonic Metasurfaces

    Science.gov (United States)

    Arju, Nihal; Ma, Tzuhsuan; Khanikaev, Alexander; Purtseladze, David; Shvets, Gennady

    2015-06-01

    Classical realization of a ubiquitous quantum mechanical phenomenon of double-continuum Fano interference using metasurfaces is experimentally demonstrated by engineering the near-field interaction between two bright and one dark plasmonic modes. The competition between the bright modes, one of them effectively suppressing the Fano interference for the orthogonal light polarization, is discovered. Coherent control of optical energy concentration and light absorption by the ellipticity of the incident light is theoretically predicted.

  20. A Novel CAE Method for Compression Molding Simulation of Carbon Fiber-Reinforced Thermoplastic Composite Sheet Materials

    Directory of Open Access Journals (Sweden)

    Yuyang Song

    2018-06-01

    Full Text Available Its high-specific strength and stiffness with lower cost make discontinuous fiber-reinforced thermoplastic (FRT materials an ideal choice for lightweight applications in the automotive industry. Compression molding is one of the preferred manufacturing processes for such materials as it offers the opportunity to maintain a longer fiber length and higher volume production. In the past, we have demonstrated that compression molding of FRT in bulk form can be simulated by treating melt flow as a continuum using the conservation of mass and momentum equations. However, the compression molding of such materials in sheet form using a similar approach does not work well. The assumption of melt flow as a continuum does not hold for such deformation processes. To address this challenge, we have developed a novel simulation approach. First, the draping of the sheet was simulated as a structural deformation using the explicit finite element approach. Next, the draped shape was compressed using fluid mechanics equations. The proposed method was verified by building a physical part and comparing the predicted fiber orientation and warpage measurements performed on the physical parts. The developed method and tools are expected to help in expediting the development of FRT parts, which will help achieve lightweight targets in the automotive industry.

  1. On the Mechanical Properties of Chiral Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Mahnaz Zakeri

    2013-12-01

    Full Text Available Carbon nanotubes (CNTs are specific structures with valuable characteristics. In general, the structure of each nanotube is defined by a unique chiral vector. In this paper, different structures of short single-walled CNTs are simulated and their mechanical properties are determined using finite element method. For this aim, a simple algorithm is presented which is able to model the geometry of single-walled CNTs with any desired structure based on nano-scale continuum mechanics approach. By changing the chiral angle from 0 to 30 degree for constant length to radius ratio, the effect of nanotube chirality on its mechanical properties is evaluated. It is observed that the tensile modulus of CNTs changes between 0.93-1.02 TPa for different structures, and it can be higher for chiral structures than zigzag and armchair ones. Also, for different chiral angles, the bending modulus changes between 0.76-0.82 TPa, while the torsional modulus varies in the range of 0.283-0.301TPa.

  2. Hybrid numerical methods for multiscale simulations of subsurface biogeochemical processes

    International Nuclear Information System (INIS)

    Scheibe, T D; Tartakovsky, A M; Tartakovsky, D M; Redden, G D; Meakin, P

    2007-01-01

    Many subsurface flow and transport problems of importance today involve coupled non-linear flow, transport, and reaction in media exhibiting complex heterogeneity. In particular, problems involving biological mediation of reactions fall into this class of problems. Recent experimental research has revealed important details about the physical, chemical, and biological mechanisms involved in these processes at a variety of scales ranging from molecular to laboratory scales. However, it has not been practical or possible to translate detailed knowledge at small scales into reliable predictions of field-scale phenomena important for environmental management applications. A large assortment of numerical simulation tools have been developed, each with its own characteristic scale. Important examples include 1. molecular simulations (e.g., molecular dynamics); 2. simulation of microbial processes at the cell level (e.g., cellular automata or particle individual-based models); 3. pore-scale simulations (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such as smoothed particle hydrodynamics); and 4. macroscopic continuum-scale simulations (e.g., traditional partial differential equations solved by finite difference or finite element methods). While many problems can be effectively addressed by one of these models at a single scale, some problems may require explicit integration of models across multiple scales. We are developing a hybrid multi-scale subsurface reactive transport modeling framework that integrates models with diverse representations of physics, chemistry and biology at different scales (sub-pore, pore and continuum). The modeling framework is being designed to take advantage of advanced computational technologies including parallel code components using the Common Component Architecture, parallel solvers, gridding, data and workflow management, and visualization. This paper describes the specific methods/codes being used at each

  3. Nuclear structure investigations with inclusion of continuum states

    International Nuclear Information System (INIS)

    Rotter, I.

    1983-09-01

    The influence of the continuum on the properties of discrete nuclear states is reviewed. It is described on the basis of a continuum shell model. The coupling of the discrete states to the continuum results in an additional term to the Hamiltonian, commonly used in the study of nuclear structure, and an additional term to the wavefunction of the discrete state. These additional terms characterise finite nuclei in contrast to nuclear matter. They result in some symmetry violation of the residual nuclear interaction such as charge symmetry violation, and describe the nuclear surface, respectively. The energies and widths of resonance states result from the complex eigenvalues of the Hamiltonian. The partial widths are shown to be factorisable into a spectroscopic factor and into a penetration factor if the spectroscopic factor is large. An expression for the S-matrix is derived in which instead of the so-called resonance parameters, functions appear which are calculated in the framework of the model. The line shape of resonances is also influenced by these functions. As an extreme case, a resonance may have the appearance of a cusp. The conclusions drawn are supported by the results of numerical calculations performed in the continuum shell model for light nuclei with realistic shell model wavefunctions. (author)

  4. Continuum of Counseling Goals: A Framework for Differentiating Counseling Strategies.

    Science.gov (United States)

    Bruce, Paul

    1984-01-01

    Presents counseling goals in a developmental continuum similar in concept to Maslow's hierarchy of needs. Discusses ego development goals, socialization goals, developmental goals, self-esteem goals, and self-realization goals and describes characteristics and implications of the continuum. (JAC)

  5. The geometry of continuum regularization

    International Nuclear Information System (INIS)

    Halpern, M.B.

    1987-03-01

    This lecture is primarily an introduction to coordinate-invariant regularization, a recent advance in the continuum regularization program. In this context, the program is seen as fundamentally geometric, with all regularization contained in regularized DeWitt superstructures on field deformations

  6. HIV continuum of care in Europe and Central Asia.

    Science.gov (United States)

    Drew, R S; Rice, B; Rüütel, K; Delpech, V; Attawell, K A; Hales, D K; Velasco, C; Amato-Gauci, A J; Pharris, A; Tavoschi, L; Noori, T

    2017-08-01

    The European Centre for Disease Prevention and Control (ECDC) supports countries to monitor progress in their response to the HIV epidemic. In line with these monitoring responsibilities, we assess how, and to what extent, the continuum of care is being measured across countries. The ECDC sent out questionnaires to 55 countries in Europe and Central Asia in 2014. Nominated country representatives were questioned on how they defined and measured six elements of the continuum. We present our results using three previously described frameworks [breakpoints; Joint United Nations Programme on HIV/AIDS (UNAIDS) 90-90-90 targets; diagnosis and treatment quadrant]. Forty countries provided data for at least one element of the continuum. Countries reported most frequently on the number of people diagnosed with HIV infection (37; 93%), and on the number in receipt of antiretroviral therapy (ART) (35; 88%). There was little consensus across countries in their approach to defining linkage to, and retention in, care. The most common breakpoint (>19% reduction between two adjacent elements) related to the estimated number of people living with HIV who were diagnosed (18 of 23; 78%). We present continuum data from multiple countries that provide both a snapshot of care provision and a baseline against which changes over time in care provision across Europe and Central Asia may be measured. To better inform HIV testing and treatment programmes, standard data collection approaches and definitions across the HIV continuum of care are needed. If countries wish to ensure an unbroken HIV continuum of care, people living with HIV need to be diagnosed promptly, and ART needs to be offered to all those diagnosed. © 2017 The Authors. HIV Medicine published by John Wiley & Sons Ltd on behalf of British HIV Association.

  7. Simulative calculation of bromo-polystyrene mechanical properties

    CERN Document Server

    Wang Chao; Tang Yong Jian

    2002-01-01

    The non-crystal model of polystyrene and bromo-polystyrene was established with the help of simulative software in the computer. DREIDING was chosen as force field and its parameters is modified according to the published data. Based on the calculation results and other published data the mechanism properties of polystyrene and bromo-polystyrene, such as bulk module, Yong's module and Poisson's ratios, were discussed

  8. Optimization of metabolite detection by quantum mechanics simulations in magnetic resonance spectroscopy.

    Science.gov (United States)

    Gambarota, Giulio

    2017-07-15

    Magnetic resonance spectroscopy (MRS) is a well established modality for investigating tissue metabolism in vivo. In recent years, many efforts by the scientific community have been directed towards the improvement of metabolite detection and quantitation. Quantum mechanics simulations allow for investigations of the MR signal behaviour of metabolites; thus, they provide an essential tool in the optimization of metabolite detection. In this review, we will examine quantum mechanics simulations based on the density matrix formalism. The density matrix was introduced by von Neumann in 1927 to take into account statistical effects within the theory of quantum mechanics. We will discuss the main steps of the density matrix simulation of an arbitrary spin system and show some examples for the strongly coupled two spin system. Copyright © 2016 Elsevier Inc. All rights reserved.

  9. Predicition of the first spinning cylinder test using continuum damage mechanics

    International Nuclear Information System (INIS)

    Lidbury, D.P.G.; Sherry, A.H.; Bilby, B.A.; Howard, I.C.; Li, Z.H.; Eripret, C.

    1993-01-01

    For many years large-scale experiments have been performed world-wide to validate aspects of fracture mechanics methodology. Special emphasis has been given to correlations between small- and large-scale specimen behaviour in quantifying the structural behaviour of pressure vessels, piping and closures. Within this context, the first three Spinning Cylinder Tests, performed by AEA Technology at its Risley Laboratory, addressed the phenomenon of stable crack growth by ductile tearing in contained yield and conditions simulating pressurized thermal shock loading in a PWR reactor pressure vessel. A notable feature of the test data was that the effective resistance to crack growth, as measured in terms of the J R-curve, was appreciably greater than that anticipated from small-scale testing, both at initiation and after small amounts (a few millimeters) of tearing. In the present paper, two independent finite element analyses of the First Spinning Cylinder Test (SC 1) are presented and compared. Both involved application of the Rousselier ductile damage theory in an attempt to better understand the transferability of test data from small specimens to structural validation tests. In each instance, the parameters associated with the theory's constitutive equation were calibrated in terms of data from notched-tensile and (or) fracture mechanics tests, metallographic observation and (or) chemical composition. The evolution of ductile damage local to the crack tip during SC 1 was thereby calculated and, together with a crack growth criterion based on the maximization of opening-mode stress, used as the basis for predicting cylinder R-Curves (angular velocity vs. Δa, J-integral vs. Δa). The results show the Rousselier model to be capable of correctly predicting the enhancement of tearing toughness of the cylinder relative to that of conventional test specimens, given an appropriate choice of finite element cell size in the region representing the crack tip

  10. Reduction of very large reaction mechanisms using methods based on simulation error minimization

    Energy Technology Data Exchange (ETDEWEB)

    Nagy, Tibor; Turanyi, Tamas [Institute of Chemistry, Eoetvoes University (ELTE), P.O. Box 32, H-1518 Budapest (Hungary)

    2009-02-15

    A new species reduction method called the Simulation Error Minimization Connectivity Method (SEM-CM) was developed. According to the SEM-CM algorithm, a mechanism building procedure is started from the important species. Strongly connected sets of species, identified on the basis of the normalized Jacobian, are added and several consistent mechanisms are produced. The combustion model is simulated with each of these mechanisms and the mechanism causing the smallest error (i.e. deviation from the model that uses the full mechanism), considering the important species only, is selected. Then, in several steps other strongly connected sets of species are added, the size of the mechanism is gradually increased and the procedure is terminated when the error becomes smaller than the required threshold. A new method for the elimination of redundant reactions is also presented, which is called the Principal Component Analysis of Matrix F with Simulation Error Minimization (SEM-PCAF). According to this method, several reduced mechanisms are produced by using various PCAF thresholds. The reduced mechanism having the least CPU time requirement among the ones having almost the smallest error is selected. Application of SEM-CM and SEM-PCAF together provides a very efficient way to eliminate redundant species and reactions from large mechanisms. The suggested approach was tested on a mechanism containing 6874 irreversible reactions of 345 species that describes methane partial oxidation to high conversion. The aim is to accurately reproduce the concentration-time profiles of 12 major species with less than 5% error at the conditions of an industrial application. The reduced mechanism consists of 246 reactions of 47 species and its simulation is 116 times faster than using the full mechanism. The SEM-CM was found to be more effective than the classic Connectivity Method, and also than the DRG, two-stage DRG, DRGASA, basic DRGEP and extended DRGEP methods. (author)

  11. Simulation of fatigue damage in ferroelectric polycrystals under mechanical/electrical loading

    Science.gov (United States)

    Kozinov, S.; Kuna, M.

    2018-07-01

    The reliability of smart-structures made of ferroelectric ceramics is essentially reduced by the formation of cracks under the action of external electrical and/or mechanical loading. In the current research a numerical model for low-cycle fatigue in ferroelectric mesostructures is proposed. In the finite element simulations a combination of two user element routines is utilized. The first one is used to model a micromechanical ferroelectric domain switching behavior inside the grains. The second one is used to simulate fatigue damage of grain boundaries by a cohesive zone model (EMCCZM) based on an electromechanical cyclic traction-separation law (TSL). For numerical simulations a scanning electron microscope image of the ceramic's grain structure was digitalized and meshed. The response of this mesostructure to cyclic electrical or mechanical loading is systematically analyzed. As a result of the simulations, the distribution of electric potential, field, displacement and polarization as well as mechanical stresses and deformations inside the grains are obtained. At the grain boundaries, the formation and evolution of damage are analyzed until final failure and induced degradation of electric permittivity. It is found that the proposed model correctly mimics polycrystalline behavior during poling processes and progressive damage under cyclic electromechanical loading. To the authors' knowledge, it is the first model and numerical analysis of ferroelectric polycrystals taking into account both domain reorientation and cohesive modeling of intergranular fracture. It can help to understand failure mechanisms taking place in ferroelectrics during fatigue processes.

  12. A gas kinetic scheme for hybrid simulation of partially rarefied flows

    Science.gov (United States)

    Colonia, S.; Steijl, R.; Barakos, G.

    2017-06-01

    Approaches to predict flow fields that display rarefaction effects incur a cost in computational time and memory considerably higher than methods commonly employed for continuum flows. For this reason, to simulate flow fields where continuum and rarefied regimes coexist, hybrid techniques have been introduced. In the present work, analytically defined gas-kinetic schemes based on the Shakhov and Rykov models for monoatomic and diatomic gas flows, respectively, are proposed and evaluated with the aim to be used in the context of hybrid simulations. This should reduce the region where more expensive methods are needed by extending the validity of the continuum formulation. Moreover, since for high-speed rare¦ed gas flows it is necessary to take into account the nonequilibrium among the internal degrees of freedom, the extension of the approach to employ diatomic gas models including rotational relaxation process is a mandatory first step towards realistic simulations. Compared to previous works of Xu and coworkers, the presented scheme is de¦ned directly on the basis of kinetic models which involve a Prandtl number correction. Moreover, the methods are defined fully analytically instead of making use of Taylor expansion for the evaluation of the required derivatives. The scheme has been tested for various test cases and Mach numbers proving to produce reliable predictions in agreement with other approaches for near-continuum flows. Finally, the performance of the scheme, in terms of memory and computational time, compared to discrete velocity methods makes it a compelling alternative in place of more complex methods for hybrid simulations of weakly rarefied flows.

  13. Discrimination between discrete and continuum scattering from the sub-seafloor.

    Science.gov (United States)

    Holland, Charles W; Steininger, Gavin; Dosso, Stan E

    2015-08-01

    There is growing evidence that seabed scattering is often dominated by heterogeneities within the sediment volume as opposed to seafloor roughness. From a theoretical viewpoint, sediment volume heterogeneities can be described either by a fluctuation continuum or by discrete particles. In at-sea experiments, heterogeneity characteristics generally are not known a priori. Thus, an uninformed model selection is generally made, i.e., the researcher must arbitrarily select either a discrete or continuum model. It is shown here that it is possible to (acoustically) discriminate between continuum and discrete heterogeneities in some instances. For example, when the spectral exponent γ3>4, the volume scattering cannot be described by discrete particles. Conversely, when γ3≤2, the heterogeneities likely arise from discrete particles. Furthermore, in the range 2discrete vs continuum heterogeneities via acoustic remote sensing may lead to improved observations and concomitant increased understanding of the marine benthic environment.

  14. Numerical simulation of a flow-like landslide using the particle finite element method

    Science.gov (United States)

    Zhang, Xue; Krabbenhoft, Kristian; Sheng, Daichao; Li, Weichao

    2015-01-01

    In this paper, an actual landslide process that occurred in Southern China is simulated by a continuum approach, the particle finite element method (PFEM). The PFEM attempts to solve the boundary-value problems in the framework of solid mechanics, satisfying the governing equations including momentum conservation, displacement-strain relation, constitutive relation as well as the frictional contact between the sliding mass and the slip surface. To warrant the convergence behaviour of solutions, the problem is formulated as a mathematical programming problem, while the particle finite element procedure is employed to tackle the issues of mesh distortion and free-surface evolution. The whole procedure of the landslide, from initiation, sliding to deposition, is successfully reproduced by the continuum approach. It is shown that the density of the mass has little influence on the sliding process in the current landslide, whereas both the geometry and the roughness of the slip surface play important roles. Comparative studies are also conducted where a satisfactory agreement is obtained.

  15. The medical simulation markup language - simplifying the biomechanical modeling workflow.

    Science.gov (United States)

    Suwelack, Stefan; Stoll, Markus; Schalck, Sebastian; Schoch, Nicolai; Dillmann, Rüdiger; Bendl, Rolf; Heuveline, Vincent; Speidel, Stefanie

    2014-01-01

    Modeling and simulation of the human body by means of continuum mechanics has become an important tool in diagnostics, computer-assisted interventions and training. This modeling approach seeks to construct patient-specific biomechanical models from tomographic data. Usually many different tools such as segmentation and meshing algorithms are involved in this workflow. In this paper we present a generalized and flexible description for biomechanical models. The unique feature of the new modeling language is that it not only describes the final biomechanical simulation, but also the workflow how the biomechanical model is constructed from tomographic data. In this way, the MSML can act as a middleware between all tools used in the modeling pipeline. The MSML thus greatly facilitates the prototyping of medical simulation workflows for clinical and research purposes. In this paper, we not only detail the XML-based modeling scheme, but also present a concrete implementation. Different examples highlight the flexibility, robustness and ease-of-use of the approach.

  16. Continuum gauge fields from lattice gauge fields

    International Nuclear Information System (INIS)

    Goeckeler, M.; Kronfeld, A.S.; Schierholz, G.; Wiese, U.J.

    1993-01-01

    On the lattice some of the salient features of pure gauge theories and of gauge theories with fermions in complex representations of the gauge group seem to be lost. These features can be recovered by considering part of the theory in the continuum. The prerequisite for that is the construction of continuum gauge fields from lattice gauge fields. Such a construction, which is gauge covariant and complies with geometrical constructions of the topological charge on the lattice, is given in this paper. The procedure is explicitly carried out in the U(1) theory in two dimensions, where it leads to simple results. (orig.)

  17. Chemo-mechanical coupling behaviour of leached concrete

    International Nuclear Information System (INIS)

    Nguyen, V.H.; Nedjar, B.; Torrenti, J.M.

    2007-01-01

    The paper is concerned with a coupled chemo-mechanical model describing the interaction between the calcium leaching and the mechanical damage in concrete materials. On the one hand, the phenomenological chemistry is described by the nowadays well-known simplified calcium leaching approach. It is based on the dissolution-diffusion process together with the chemical equilibrium relating the calcium concentration of the solid's skeleton and the calcium in the pore solution. For concrete, a homogenization approach using asymptotic expansions is used to take into account the influence of the presence of the aggregates leading to an equivalent homogeneous medium. On the other hand, the continuum damage mechanics is used to describe the mechanical degradation of concrete. The modelling accounts for the fact that concrete becomes more and more ductile as the leaching process grows. The model also predicts the inelastic irreversible deformation as damage evolves. The growth of inelastic strains observed during the mechanical tests is described by means of an elastoplastic-like model. The coupled nonlinear problem at hand is addressed within the context of the finite element method. And finally, numerical simulations are compared with the experimental results of first part of this work

  18. Expansion of continuum functions on resonance wave functions and amplitudes

    International Nuclear Information System (INIS)

    Bang, J.; Gareev, F.A.; Gizzatkulov, M.H.; Goncharov, S.A.

    1978-01-01

    To overcome difficulties encountered with wave functions of continuum spectrum (for example, in a shell model with continuum) the pole expansion (by the Mittag-Leffler theorem) of wave functions, scattering amplitudes and the Green functions with positive energies are considered. It is shown that resonance functions (the Gamov functions) form a complete set over which the continuum functions could be expanded. The general view of these expansions for final potentials and for the Coulomb repulsion potential are obtained and discussed. It is shown that the application of the method to nuclear structure calculations leads to simple algebraic equations

  19. Non-classical solutions of a continuum model for rock descriptions

    Directory of Open Access Journals (Sweden)

    Mikhail A. Guzev

    2014-06-01

    Full Text Available The strain-gradient and non-Euclidean continuum theories are employed for construction of non-classical solutions of continuum models. The linear approximation of both models' results in identical structures in terms of their kinematic and stress characteristics. The solutions obtained in this study exhibit a critical behaviour with respect to the external loading parameter. The conclusions are obtained based on an investigation of the solution for the scalar curvature in the non-Euclidean continuum theory. The proposed analysis enables us to use different theoretical approaches for description of rock critical behaviour under different loading conditions.

  20. Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation.

    Science.gov (United States)

    Liu, Jun; Zhang, Liqun; Cao, Dapeng; Wang, Wenchuan

    2009-12-28

    Polymer nanocomposites (PNCs) often exhibit excellent mechanical, thermal, electrical and optical properties, because they combine the performances of both polymers and inorganic or organic nanoparticles. Recently, computer modeling and simulation are playing an important role in exploring the reinforcement mechanism of the PNCs and even the design of functional PNCs. This report provides an overview of the progress made in past decades in the investigation of the static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation. Emphases are placed on exploring the mechanisms at the molecular level for the dispersion of nanoparticles in nanocomposites, the effects of nanoparticles on chain conformation and glass transition temperature (T(g)), as well as viscoelastic and mechanical properties. Finally, some future challenges and opportunities in computer modeling and simulation of PNCs are addressed.

  1. Role of crystal orientation on chemical mechanical polishing of single crystal copper

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Aibin, E-mail: abzhu@mail.xjtu.edu.cn; He, Dayong; Luo, Wencheng; Liu, Yangyang

    2016-11-15

    Highlights: • The role of crystal orientation in cooper CMP by quasi-continuum was studied. • The atom displacement diagrams were obtained and analyzed. • The stress distribution diagrams and load-displacement curves were analyzed. • This research is helpful to revealing the material removal mechanism of CMP. - Abstract: The material removal mechanism of single crystal copper in chemical mechanical polishing (CMP) has not been intensively investigated. And the role of crystal orientation in CMP of single crystal cooper is not quite clear yet. Quasi-continuum method was adopted in this paper to simulate the process of nano-particles grinding on single crystal copper in CMP process. Three different crystal orientations, i.e. x[100]y[001], x[001]y[110] and x[–211]y[111], were chosen for analysis. The atom displacement diagrams, stress distribution diagrams and load-displacement curves were obtained. After analyzing the deformation mechanism, residual stress of the work piece material and cutting force, results showed that, the crystal orientation of work piece has great influence on the deformation characteristics and surface quality of work piece during polishing. In the A(001)[100] orientation, the residual stress distribution after polishing is deeper, and the stress is larger than that in the B(110)[001] and C(111)[–211] orientations. And the average tangential cutting force in the A(001)[100] orientation is much larger than those in the other two crystal orientation. This research is helpful to revealing the material removal mechanism of CMP process.

  2. Dynamic simulation of road vehicle door window regulator mechanism of cross arm type

    Science.gov (United States)

    Miklos, I. Zs; Miklos, C.; Alic, C.

    2017-01-01

    The paper presents issues related to the dynamic simulation of a motor-drive operating mechanism of cross arm type, for the manipulation of road vehicle door windows, using Autodesk Inventor Professional software. The dynamic simulation of the mechanism involves a 3D modelling, kinematic coupling, drive motion parameters and external loads, as well as the graphically view of the kinematic and kinetostatic results for the various elements and kinematic couplings of the mechanism, under real operating conditions. Also, based on the results, the analysis of the mechanism components has been carried out using the finite element method.

  3. Thermo-mechanical simulation of liquid-supported stretch blow molding

    International Nuclear Information System (INIS)

    Zimmer, J.; Stommel, M.

    2015-01-01

    Stretch blow molding is the well-established plastics forming method to produce Polyehtylene therephtalate (PET) bottles. An injection molded preform is heated up above the PET glass transition temperature (Tg∼85°C) and subsequently inflated by pressurized air into a closed cavity. In the follow-up filling process, the resulting bottle is filled with the final product. A recently developed modification of the process combines the blowing and filling stages by directly using the final liquid product to inflate the preform. In a previously published paper, a mechanical simulation and successful evaluation of this liquid-driven stretch blow molding process was presented. In this way, a realistic process parameter dependent simulation of the preform deformation throughout the forming process was enabled, whereas the preform temperature evolution during forming was neglected. However, the formability of the preform is highly reduced when the temperature sinks below Tg during forming. Experimental investigations show temperature-induced failure cases due to the fast heat transfer between hot preform and cold liquid. Therefore, in this paper, a process dependent simulation of the temperature evolution during processing to avoid preform failure is presented. For this purpose, the previously developed mechanical model is used to extract the time dependent thickness evolution. This information serves as input for the heat transfer simulation. The required material parameters are calibrated from preform cooling experiments recorded with an infrared-camera. Furthermore, the high deformation ratios during processing lead to strain induced crystallization. This exothermal reaction is included into the simulation by extracting data from preform measurements at different stages of deformation via Differential Scanning Calorimetry (DSC). Finally, the thermal simulation model is evaluated by free forming experiments, recorded by a high-speed infrared camera

  4. Investigating the critical slowing down of QCD simulations

    International Nuclear Information System (INIS)

    Schaefer, Stefan

    2009-12-01

    Simulations of QCD are known to suffer from serious critical slowing down towards the continuum limit. This is particularly prominent in the topological charge. We investigate the severeness of the problem in the range of lattice spacings used in contemporary simulations and propose a method to give more reliable error estimates. (orig.)

  5. Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

    Science.gov (United States)

    Yamakov, Vesselin I.; Saether, Erik; Phillips, Dawn R.; Glaessgen, Edward H.

    2006-01-01

    A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

  6. Surface green function matching for a three-dimensional non-local continuum

    International Nuclear Information System (INIS)

    Idiodi, J.O.A.

    1985-07-01

    With a view toward helping to bridge the gap, from the continuum side, between discrete and continuum models of crystalline, elastic solids, explicit results are presented for non-local stress tensors that describe exactly some lattice dynamical models that have been widely used in the literature for cubic lattices. The Surface Green Function Matching (SGFM) method, which has been used successfully for a variety of surface problems, is then extended, within a continuum approach, to a non-local continuum that models a three-dimensional discrete lattice. The practical use of the method is demonstrated by performing a fairly complete analytical study of the vibrational surface modes of the SCC semi-infinite medium. Some results are presented for the [100] direction of the (001) surface of the SCC lattice. (author)

  7. Nonlinear mechanics a supplement to theoretical mechanics of particles and continua

    CERN Document Server

    Fetter, Alexander L

    2006-01-01

    In their prior Dover book, Theoretical Mechanics of Particles and Continua, Alexander L. Fetter and John Dirk Walecka provided a lucid and self-contained account of classical mechanics, together with appropriate mathematical methods. This supplement-an update of that volume-offers a bridge to contemporary mechanics.The original book's focus on continuum mechanics-with chapters on sound waves in fluids, surface waves on fluids, heat conduction, and viscous fluids-forms the basis for this supplement's discussion of nonlinear continuous systems. Topics include linearized stability analysis; a det

  8. Shear Creep Simulation of Structural Plane of Rock Mass Based on Discontinuous Deformation Analysis

    Directory of Open Access Journals (Sweden)

    Guoxin Zhang

    2017-01-01

    Full Text Available Numerical simulations of the creep characteristics of the structural plane of rock mass are very useful. However, most existing simulation methods are based on continuum mechanics and hence are unsuitable in the case of large displacements and deformations. The discontinuous deformation analysis method proposed by Genhua is a discrete one and has a significant advantage when simulating the contacting problem of blocks. In this study, we combined the viscoelastic rheological model of Burgers with the discontinuous deformation analysis (DDA method. We also derived the recurrence formula for the creep deformation increment with the time step during numerical simulations. Based on the minimum potential energy principle, the general equilibrium equation was derived, and the shear creep deformation in the structural plane was considered. A numerical program was also developed and its effectiveness was confirmed based on the curves obtained by the creep test of the structural plane of a rock mass under different stress levels. Finally, the program was used to analyze the mechanism responsible for the creep features of the structural plane in the case of the toppling deformation of the rock slope. The results showed that the extended DDA method is an effective one.

  9. Casting and stress-strain simulations of a cast ductile iron component using microstructure based mechanical behavior

    International Nuclear Information System (INIS)

    Olofsson, Jakob; Svensson, Ingvar L

    2012-01-01

    The industrial demand for increased component performance with concurrent reductions in component weight, development times and verifications using physical prototypes drives the need to use the full potential of casting and Finite Element Method (FEM) simulations to correctly predict the mechanical behavior of cast components in service. The mechanical behavior of the component is determined by the casting process, and factors as component geometry and casting process parameters are known to affect solidification and microstructure formation throughout the component and cause local variations in mechanical behavior as well as residual stresses. Though residual stresses are known to be an important factor in the mechanical behavior of the component, the importance of local mechanical behavior is not well established and the material is typically considered homogeneous throughout the component. This paper deals with the influence of solidification and solid state transformation on microstructure formation and the effect of local microstructure variations on the mechanical behavior of the cast component in service. The current work aims to investigate the coupling between simulation of solidification, microstructure and local variations in mechanical behavior and stress-strain simulation. This is done by performing several simulations of a ductile iron component using a recently developed simulation strategy, a closed chain of simulations for cast components, able to predict and describe the local variations in not only elastic but also plastic behavior throughout the component by using microstructural parameters determined by simulations of microstructural evolution in the component during the casting process. In addition the residual stresses are considered. The results show that the FEM simulation results are significantly affected by including microstructure based mechanical behavior. When the applied load is low and the component is subjected to stress levels

  10. From coherent to incoherent mismatched interfaces: A generalized continuum formulation of surface stresses

    Science.gov (United States)

    Dingreville, Rémi; Hallil, Abdelmalek; Berbenni, Stéphane

    2014-12-01

    The equilibrium of coherent and incoherent mismatched interfaces is reformulated in the context of continuum mechanics based on the Gibbs dividing surface concept. Two surface stresses are introduced: a coherent surface stress and an incoherent surface stress, as well as a transverse excess strain. The coherent surface stress and the transverse excess strain represent the thermodynamic driving forces of stretching the interface while the incoherent surface stress represents the driving force of stretching one crystal while holding the other fixed and thereby altering the structure of the interface. These three quantities fully characterize the elastic behavior of coherent and incoherent interfaces as a function of the in-plane strain, the transverse stress and the mismatch strain. The isotropic case is developed in detail and particular attention is paid to the case of interfacial thermo-elasticity. This exercise provides an insight on the physical significance of the interfacial elastic constants introduced in the formulation and illustrates the obvious coupling between the interface structure and its associated thermodynamics quantities. Finally, an example based on atomistic simulations of Cu/Cu2O interfaces is given to demonstrate the relevance of the generalized interfacial formulation and to emphasize the dependence of the interfacial thermodynamic quantities on the incoherency strain with an actual material system.

  11. 35. Conference of the DVM Working Group on Fracture Processes: Advances in fracture and damage mechanics - simulation methods of fracture mechanics

    International Nuclear Information System (INIS)

    2003-01-01

    Subjects of the meeting were: Simulation of fatigue crack growth in real strucures using FEA (M. Fulland, Paderborn); Modelling of ductile crack growth (W. Brocks, Geesthacht); Advances in non-local modelling of ductile damage (F. Reusch et al., Berlin, Dortmund); Fracture mechanics of ceramics (D. Munz, Karlsruhe); From materials testing to vehicle crash testing (J.G. Blauel, Freiburg); Analytical simulation of crack growth in thin-walled structures (U. Zerbst, Geesthacht); The influence of intrinsic stresses on fatigue crack growth (C. Dalle Donne etc., Cologne, Dortmund, Pisa, and M. Sander, Paderborn); Fracture mechanical strength calculation in case of mixed mode loads on cracks (H.A. Richard, Paderborn); Numeric simulation of intrinsic stresses during welding (C. Veneziano, Freiburg); New research fields of the Fraunhofer-Institut fuer Werkstoffmechanik (P. Gumbsch, Head of the Institute, Freiburg); Modern developments and advances in fracture and damage mechanics; Numeric and experimental simulation of crack propagation and damage processes; Exemplary damage cases; Fracture mechanics in product development; Failure characteristics of lightweight constructional materials and joints [de

  12. An introduction to mathematical modeling a course in mechanics

    CERN Document Server

    Oden, Tinsley J

    2011-01-01

    A modern approach to mathematical modeling, featuring unique applications from the field of mechanics An Introduction to Mathematical Modeling: A Course in Mechanics is designed to survey the mathematical models that form the foundations of modern science and incorporates examples that illustrate how the most successful models arise from basic principles in modern and classical mathematical physics. Written by a world authority on mathematical theory and computational mechanics, the book presents an account of continuum mechanics, electromagnetic field theory, quantum mechanics, and statistical mechanics for readers with varied backgrounds in engineering, computer science, mathematics, and physics. The author streamlines a comprehensive understanding of the topic in three clearly organized sections: Nonlinear Continuum Mechanics introduces kinematics as well as force and stress in deformable bodies; mass and momentum; balance of linear and angular momentum; conservation of energy; and constitutive equation...

  13. Computational simulation for creep fracture properties taking microscopic mechanism into account

    International Nuclear Information System (INIS)

    Tabuchi, Masaaki

    2003-01-01

    Relationship between creep crack growth rate and microscopic fracture mechanism i.e., wedge-type intergranular, transgranular and cavity-type intergranular crack growth, has been investigated. The growth rate of wedge-type and transgranular creep crack could be characterized by creep ductility. Creep damages formed ahead of the cavity-type crack tip accelerated the crack growth rate. Based on the experimental results, FEM code that simulates creep crack growth has been developed by taking the fracture mechanism into account. The effect of creep ductility and void formation ahead of the crack tip on creep crack growth behavior could be simulated. (author)

  14. Modelling and Simulation Based on Matlab/Simulink: A Press Mechanism

    International Nuclear Information System (INIS)

    Halicioglu, R; Dulger, L C; Bozdana, A T

    2014-01-01

    In this study, design and kinematic analysis of a crank-slider mechanism for a crank press is studied. The crank-slider mechanism is the commonly applied one as direct and indirect drive alternatives in practice. Since inexpensiveness, flexibility and controllability are getting more and more important in many industrial applications especially in automotive industry, a crank press with servo actuator (servo crank press) is taken as an application. Design and kinematic analysis of representative mechanism is presented with geometrical analysis for the inverse kinematic of the mechanism by using desired motion concept of slider. The mechanism is modelled in MATLAB/Simulink platform. The simulation results are presented herein

  15. Modelling and Simulation Based on Matlab/Simulink: A Press Mechanism

    Science.gov (United States)

    Halicioglu, R.; Dulger, L. C.; Bozdana, A. T.

    2014-03-01

    In this study, design and kinematic analysis of a crank-slider mechanism for a crank press is studied. The crank-slider mechanism is the commonly applied one as direct and indirect drive alternatives in practice. Since inexpensiveness, flexibility and controllability are getting more and more important in many industrial applications especially in automotive industry, a crank press with servo actuator (servo crank press) is taken as an application. Design and kinematic analysis of representative mechanism is presented with geometrical analysis for the inverse kinematic of the mechanism by using desired motion concept of slider. The mechanism is modelled in MATLAB/Simulink platform. The simulation results are presented herein.

  16. On the design of the NIF Continuum Spectrometer

    Science.gov (United States)

    Thorn, D. B.; MacPhee, A.; Ayers, J.; Galbraith, J.; Hardy, C. M.; Izumi, N.; Bradley, D. K.; Pickworth, L. A.; Bachmann, B.; Kozioziemski, B.; Landen, O.; Clark, D.; Schneider, M. B.; Hill, K. W.; Bitter, M.; Nagel, S.; Bell, P. M.; Person, S.; Khater, H. Y.; Smith, C.; Kilkenny, J.

    2017-08-01

    In inertial confinement fusion (ICF) experiments on the National Ignition Facility (NIF), measurements of average ion temperature using DT neutron time of flight broadening and of DD neutrons do not show the same apparent temperature. Some of this may be due to time and space dependent temperature profiles in the imploding capsule which are not taken into account in the analysis. As such, we are attempting to measure the electron temperature by recording the free-free electron-ion scattering-spectrum from the tail of the Maxwellian temperature distribution. This will be accomplished with the new NIF Continuum Spectrometer (ConSpec) which spans the x-ray range of 20 keV to 30 keV (where any opacity corrections from the remaining mass of the ablator shell are negligible) and will be sensitive to temperatures between ˜ 3 keV and 6 keV. The optical design of the ConSpec is designed to be adaptable to an x-ray streak camera to record time resolved free-free electron continuum spectra for direct measurement of the dT/dt evolution across the burn width of a DT plasma. The spectrometer is a conically bent Bragg crystal in a focusing geometry that allows for the dispersion plane to be perpendicular to the spectrometer axis. Additionally, to address the spatial temperature dependence, both time integrated and time resolved pinhole and penumbral imaging will be provided along the same polar angle. The optical and mechanical design of the instrument is presented along with estimates for the dispersion, solid angle, photometric sensitivity, and performance.

  17. Treatment of continuum in weakly bound systems in structure and reactions

    Energy Technology Data Exchange (ETDEWEB)

    Vitturi, Andrea [Dipartimento di Fisica and INFN, Padova (Italy); Perez-Bernal, Francisco [Facultad de Ciencias Experimentales, Departamento de Fisica Aplicada, Universidad de Huelva, Huelva (Spain)

    2010-03-01

    We investigate different treatments of continuum states in a simple structure case: two particles moving in a one-dimensional mean field and interacting via a density-dependent short range residual interaction. We find that in procedures that involve continuum discretization a rather large basis has to be used in order to get convergence to the exact results, in particular for the radial dependence of the two-particle wave function. This may lead to unpracticable situations in the case of many interacting particles in the continuum.

  18. Continuum analogues of contragredient Lie algebras

    International Nuclear Information System (INIS)

    Saveliev, M.V.; Vershik, A.M.

    1989-03-01

    We present an axiomatic formulation of a new class of infinite-dimensional Lie algebras - the generalizations of Z-graded Lie algebras with, generally speaking, an infinite-dimensional Cartan subalgebra and a contiguous set of roots. We call such algebras ''continuum Lie algebras''. The simple Lie algebras of constant growth are encapsulated in our formulation. We pay particular attention to the case when the local algebra is parametrized by a commutative algebra while the Cartan operator (the generalization of the Cartan matrix) is a linear operator. Special examples of these algebras are the Kac-Moody algebras, algebras of Poisson brackets, algebras of vector fields on a manifold, current algebras, and algebras with differential or integro-differential Cartan operator. The nonlinear dynamical systems associated with the continuum contragredient Lie algebras are also considered. (author). 9 refs

  19. Design of thermoelectric modules for both mechanical reliability and performance using FE simulation

    DEFF Research Database (Denmark)

    Sarhadi, Ali; Bjørk, Rasmus; Pryds, Nini

    for these two objectives. The current study deals with FE simulation of the TE modules to optimize their geometrical dimension in terms of mechanical reliability and performance. First, FE simulation of a TE module consisting of bismuth telluride alloys is carried out and the induced thermal stresses, output......, the geometrical dimensions of the TE elements for both mechanical reliability and performance are optimized to obtain a compromise design. The present work provides a basis for optimizing the TE modules in terms of their life time and performance.......Thermo-mechanical modeling of the TE modules provides an efficient tool for assessing the mechanical strength of the modules against the induced thermal stresses and subsequently optimizing them in terms of the mechanical reliability. However, the design of TE modules in terms of mechanical...

  20. Solar radio continuum storms and a breathing magnetic field model. Final report

    International Nuclear Information System (INIS)

    1975-01-01

    Radio noise continuum emissions observed in metric and decametric wave frequencies are, in general, associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. These continuum emission sources, often called type I storm sources, are often associated with type III burst storm activity from metric to hectometric wave frequencies. This storm activity is, therefore, closely connected with the development of these continuum emission sources. It is shown that the S-component emission in microwave frequencies generally precedes, by several days, the emission of these noise continuum storms of lower frequencies. In order for these storms to develop, the growth of sunspot groups into complex types is very important in addition to the increase of the average magnetic field intensity and area of these groups. After giving a review on the theory of these noise continuum storm emissions, a model is briefly considered to explain the relation of the emissions to the storms

  1. Literature Reviews on Modeling Internal Geometry of Textile Composites and Rate-Independent Continuum Damage

    Science.gov (United States)

    Su-Yuen, Hsu

    2011-01-01

    Textile composite materials have good potential for constructing composite structures where the effects of three-dimensional stresses are critical or geometric complexity is a manufacturing concern. There is a recent interest in advancing competence within Langley Research Center for modeling the degradation of mechanical properties of textile composites. In an initial effort, two critical areas are identified to pursue: (1) Construction of internal geometry of textile composites, and (2) Rate-independent continuum damage mechanics. This report documents reviews on the two subjects. Various reviewed approaches are categorized, their assumptions, methods, and progress are briefed, and then critiques are presented. Each review ends with recommended research.

  2. Structure and dynamics of hydrated Fe(II) and Fe(III) ions. Quantum mechanical and molecular mechanical simulations

    International Nuclear Information System (INIS)

    Remsungnen, T.

    2002-11-01

    Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)

  3. Structural mechanics simulations

    International Nuclear Information System (INIS)

    Biffle, J.H.

    1992-01-01

    Sandia National Laboratory has a very broad structural capability. Work has been performed in support of reentry vehicles, nuclear reactor safety, weapons systems and components, nuclear waste transport, strategic petroleum reserve, nuclear waste storage, wind and solar energy, drilling technology, and submarine programs. The analysis environment contains both commercial and internally developed software. Included are mesh generation capabilities, structural simulation codes, and visual codes for examining simulation results. To effectively simulate a wide variety of physical phenomena, a large number of constitutive models have been developed

  4. Missing links in the root-soil organic matter continuum

    Energy Technology Data Exchange (ETDEWEB)

    O' Brien, Sarah L. [Argonne National Laboratory (ANL); Iversen, Colleen M [ORNL

    2009-01-01

    wide range of soil processes, from the exudation of labile C compounds to the development of fungal associations. For example, Zoe Cardon demonstrated that the root-mediated redistribution of deep soil water to relatively dry shallower soil, increased soil CO{sub 2} efflux and nutrient cycling near the surface in an arid ecosystem. Andrew Kulmatiski also discussed the importance of rooting distribution throughout the soil profile for strategies of water uptake by different species in an African savanna. Later, Julie Jastrow demonstrated that living roots shape soil physical structure by promoting the formation of soil aggregates, which facilitated accrual of SOM in restored grasslands. Taken together, the evidence is compelling that living roots, and organic matter derived from root detritus, are important parts of the continuum of organic matter in the soil. Larger soil organisms (i.e. 50 {micro}m to many cm in body size) play an important role in the root-SOM continuum by grazing on roots and microbes, comminuting organic matter and aggregating soil in fecal pellets. However, litterbag and soil incubation studies necessarily exclude invertebrates, and research on faunal activity and trophic dynamics tends to be independent from research on the biogeochemistry of SOM cycling. Tim Filley used plant-derived biomarkers in invertebrate residues to bridge the gap between larger soil organisms, such as earthworms and beetle larvae, and SOM distribution. He found that larger soil organisms help to stabilize root-derived organic matter in soil aggregates. Similar coupling of biogeochemistry with food web studies could prove fruitful for describing mechanisms that underlie critical ecosystem processes. Despite considerable research efforts, the breadth of the microbial role in the root-SOM continuum remains unresolved. Using advanced pyrosequencing techniques, David Nelson demonstrated the importance of archea as nitrifiers in agricultural systems exposed to elevated [CO{sub 2

  5. Relativistic continuum random phase approximation in spherical nuclei

    International Nuclear Information System (INIS)

    Daoutidis, Ioannis

    2009-01-01

    Covariant density functional theory is used to analyze the nuclear response in the external multipole fields. The investigations are based on modern functionals with zero range and density dependent coupling constants. After a self-consistent solution of the Relativistic Mean Field (RMF) equations for the nuclear ground states multipole giant resonances are studied within the Relativistic Random Phase Approximation (RRPA), the small amplitude limit of the time-dependent RMF. The coupling to the continuum is treated precisely by calculating the single particle Greens-function of the corresponding Dirac equation. In conventional methods based on a discretization of the continuum this was not possible. The residual interaction is derived from the same RMF Lagrangian. This guarantees current conservation and a precise decoupling of the Goldstone modes. For nuclei with open shells pairing correlations are taken into account in the framework of BCS theory and relativistic quasiparticle RPA. Continuum RPA (CRPA) presents a robust method connected with an astonishing reduction of the numerical effort as compared to conventional methods. Modes of various multipolarities and isospin are investigated, in particular also the newly discovered Pygmy modes in the vicinity of the neutron evaporation threshold. The results are compared with conventional discrete RPA calculations as well as with experimental data. We find that the full treatment of the continuum is essential for light nuclei and the study of resonances in the neighborhood of the threshold. (orig.)

  6. Modeling of Continuum Manipulators Using Pythagorean Hodograph Curves.

    Science.gov (United States)

    Singh, Inderjeet; Amara, Yacine; Melingui, Achille; Mani Pathak, Pushparaj; Merzouki, Rochdi

    2018-05-10

    Research on continuum manipulators is increasingly developing in the context of bionic robotics because of their many advantages over conventional rigid manipulators. Due to their soft structure, they have inherent flexibility, which makes it a huge challenge to control them with high performances. Before elaborating a control strategy of such robots, it is essential to reconstruct first the behavior of the robot through development of an approximate behavioral model. This can be kinematic or dynamic depending on the conditions of operation of the robot itself. Kinematically, two types of modeling methods exist to describe the robot behavior; quantitative methods describe a model-based method, and qualitative methods describe a learning-based method. In kinematic modeling of continuum manipulator, the assumption of constant curvature is often considered to simplify the model formulation. In this work, a quantitative modeling method is proposed, based on the Pythagorean hodograph (PH) curves. The aim is to obtain a three-dimensional reconstruction of the shape of the continuum manipulator with variable curvature, allowing the calculation of its inverse kinematic model (IKM). It is noticed that the performances of the PH-based kinematic modeling of continuum manipulators are considerable regarding position accuracy, shape reconstruction, and time/cost of the model calculation, than other kinematic modeling methods, for two cases: free load manipulation and variable load manipulation. This modeling method is applied to the compact bionic handling assistant (CBHA) manipulator for validation. The results are compared with other IKMs developed in case of CBHA manipulator.

  7. Relativistic continuum random phase approximation in spherical nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Daoutidis, Ioannis

    2009-10-01

    Covariant density functional theory is used to analyze the nuclear response in the external multipole fields. The investigations are based on modern functionals with zero range and density dependent coupling constants. After a self-consistent solution of the Relativistic Mean Field (RMF) equations for the nuclear ground states multipole giant resonances are studied within the Relativistic Random Phase Approximation (RRPA), the small amplitude limit of the time-dependent RMF. The coupling to the continuum is treated precisely by calculating the single particle Greens-function of the corresponding Dirac equation. In conventional methods based on a discretization of the continuum this was not possible. The residual interaction is derived from the same RMF Lagrangian. This guarantees current conservation and a precise decoupling of the Goldstone modes. For nuclei with open shells pairing correlations are taken into account in the framework of BCS theory and relativistic quasiparticle RPA. Continuum RPA (CRPA) presents a robust method connected with an astonishing reduction of the numerical effort as compared to conventional methods. Modes of various multipolarities and isospin are investigated, in particular also the newly discovered Pygmy modes in the vicinity of the neutron evaporation threshold. The results are compared with conventional discrete RPA calculations as well as with experimental data. We find that the full treatment of the continuum is essential for light nuclei and the study of resonances in the neighborhood of the threshold. (orig.)

  8. Bi-Linear Shear Deformable ANCF Shell Element Using Continuum Mechanics Approach

    Science.gov (United States)

    2014-08-01

    pneumatic tires in vehicle dynamics simulation as well as rotor blades in the wind turbine dynamics simulation. ACKNOWLEDGEMENTS The authors wish...Journal of Multi -body Dynamics, Vol. 219, pp. 345-355. [3] Schwab, A. L., Gerstmayr, J., and Meijaard, J. P., 2007, “Comparison of Three

  9. Evidence against the continuum structure underlying motivation measures derived from self-determination theory.

    Science.gov (United States)

    Chemolli, Emanuela; Gagné, Marylène

    2014-06-01

    Self-determination theory (SDT) proposes a multidimensional conceptualization of motivation in which the different regulations are said to fall along a continuum of self-determination. The continuum has been used as a basis for using a relative autonomy index as a means to create motivational scores. Rasch analysis was used to verify the continuum structure of the Multidimensional Work Motivation Scale and of the Academic Motivation Scale. We discuss the concept of continuum against SDT's conceptualization of motivation and argue against the use of the relative autonomy index on the grounds that evidence for a continuum structure underlying the regulations is weak and because the index is statistically problematic. We suggest exploiting the full richness of SDT's multidimensional conceptualization of motivation through the use of alternative scoring methods when investigating motivational dynamics across life domains.

  10. Coupled Hybrid Continuum-Discrete Model of Tumor Angiogenesis and Growth.

    Directory of Open Access Journals (Sweden)

    Jie Lyu

    Full Text Available The processes governing tumor growth and angiogenesis are codependent. To study the relationship between them, we proposed a coupled hybrid continuum-discrete model. In this model, tumor cells, their microenvironment (extracellular matrixes, matrix-degrading enzymes, and tumor angiogenic factors, and their network of blood vessels, described by a series of discrete points, were considered. The results of numerical simulation reveal the process of tumor growth and the change in microenvironment from avascular to vascular stage, indicating that the network of blood vessels develops gradually as the tumor grows. Our findings also reveal that a tumor is divided into three regions: necrotic, semi-necrotic, and well-vascularized. The results agree well with the previous relevant studies and physiological facts, and this model represents a platform for further investigations of tumor therapy.

  11. On the equivalence of continuum and lattice models for fluids

    International Nuclear Information System (INIS)

    Panagiotopoulos, Athanassios Z.

    2000-01-01

    It was demonstrated that finely discretized lattice models for fluids with particles interacting via Lennard-Jones or exponential-6 potentials have essentially identical thermodynamic and structural properties to their continuum counterparts. Grand canonical histogram reweighting Monte Carlo calculations were performed for systems with repulsion exponents between 11 and 22. Critical parameters were determined from mixed-field finite-size scaling methods. Numerical equivalence of lattice and continuous space models, within simulation uncertainties, was observed for lattices with ratio of particle diameter σ to grid spacing of 10. The lattice model calculations were more efficient computationally by factors between 10 and 20. It was also shown that Lennard-Jones and exponential-6 based models with identical critical properties can be constructed by appropriate choice of the repulsion exponent. (c) 2000 American Institute of Physics

  12. Evaluating Multiple Levels of an Interaction Fidelity Continuum on Performance and Learning in Near-Field Training Simulations.

    Science.gov (United States)

    Bhargava, Ayush; Bertrand, Jeffrey W; Gramopadhye, Anand K; Madathil, Kapil C; Babu, Sabarish V

    2018-04-01

    With costs of head-mounted displays (HMDs) and tracking technology decreasing rapidly, various virtual reality applications are being widely adopted for education and training. Hardware advancements have enabled replication of real-world interactions in virtual environments to a large extent, paving the way for commercial grade applications that provide a safe and risk-free training environment at a fraction of the cost. But this also mandates the need to develop more intrinsic interaction techniques and to empirically evaluate them in a more comprehensive manner. Although there exists a body of previous research that examines the benefits of selected levels of interaction fidelity on performance, few studies have investigated the constituent components of fidelity in a Interaction Fidelity Continuum (IFC) with several system instances and their respective effects on performance and learning in the context of a real-world skills training application. Our work describes a large between-subjects investigation conducted over several years that utilizes bimanual interaction metaphors at six discrete levels of interaction fidelity to teach basic precision metrology concepts in a near-field spatial interaction task in VR. A combined analysis performed on the data compares and contrasts the six different conditions and their overall effects on performance and learning outcomes, eliciting patterns in the results between the discrete application points on the IFC. With respect to some performance variables, results indicate that simpler restrictive interaction metaphors and highest fidelity metaphors perform better than medium fidelity interaction metaphors. In light of these results, a set of general guidelines are created for developers of spatial interaction metaphors in immersive virtual environments for precise fine-motor skills training simulations.

  13. Computational optogenetics: A novel continuum framework for the photoelectrochemistry of living systems

    Science.gov (United States)

    Wong, Jonathan; Abilez, Oscar J.; Kuhl, Ellen

    2012-06-01

    Electrical stimulation is currently the gold standard treatment for heart rhythm disorders. However, electrical pacing is associated with technical limitations and unavoidable potential complications. Recent developments now enable the stimulation of mammalian cells with light using a novel technology known as optogenetics. The optical stimulation of genetically engineered cells has significantly changed our understanding of electrically excitable tissues, paving the way towards controlling heart rhythm disorders by means of photostimulation. Controlling these disorders, in turn, restores coordinated force generation to avoid sudden cardiac death. Here, we report a novel continuum framework for the photoelectrochemistry of living systems that allows us to decipher the mechanisms by which this technology regulates the electrical and mechanical function of the heart. Using a modular multiscale approach, we introduce a non-selective cation channel, channelrhodopsin-2, into a conventional cardiac muscle cell model via an additional photocurrent governed by a light-sensitive gating variable. Upon optical stimulation, this channel opens and allows sodium ions to enter the cell, inducing electrical activation. In side-by-side comparisons with conventional heart muscle cells, we show that photostimulation directly increases the sodium concentration, which indirectly decreases the potassium concentration in the cell, while all other characteristics of the cell remain virtually unchanged. We integrate our model cells into a continuum model for excitable tissue using a nonlinear parabolic second-order partial differential equation, which we discretize in time using finite differences and in space using finite elements. To illustrate the potential of this computational model, we virtually inject our photosensitive cells into different locations of a human heart, and explore its activation sequences upon photostimulation. Our computational optogenetics tool box allows us to

  14. Coarse-to-Fine Segmentation with Shape-Tailored Continuum Scale Spaces

    KAUST Repository

    Khan, Naeemullah

    2017-11-09

    We formulate an energy for segmentation that is designed to have preference for segmenting the coarse over fine structure of the image, without smoothing across boundaries of regions. The energy is formulated by integrating a continuum of scales from a scale space computed from the heat equation within regions. We show that the energy can be optimized without computing a continuum of scales, but instead from a single scale. This makes the method computationally efficient in comparison to energies using a discrete set of scales. We apply our method to texture and motion segmentation. Experiments on benchmark datasets show that a continuum of scales leads to better segmentation accuracy over discrete scales and other competing methods.

  15. Coarse-to-Fine Segmentation with Shape-Tailored Continuum Scale Spaces

    KAUST Repository

    Khan, Naeemullah; Hong, Byung-Woo; Yezzi, Anthony; Sundaramoorthi, Ganesh

    2017-01-01

    We formulate an energy for segmentation that is designed to have preference for segmenting the coarse over fine structure of the image, without smoothing across boundaries of regions. The energy is formulated by integrating a continuum of scales from a scale space computed from the heat equation within regions. We show that the energy can be optimized without computing a continuum of scales, but instead from a single scale. This makes the method computationally efficient in comparison to energies using a discrete set of scales. We apply our method to texture and motion segmentation. Experiments on benchmark datasets show that a continuum of scales leads to better segmentation accuracy over discrete scales and other competing methods.

  16. Quantum mechanical rippling of a MoS2 monolayer controlled by interlayer bilayer coupling.

    Science.gov (United States)

    Zheng, Yi; Chen, Jianyi; Ng, M-F; Xu, Hai; Liu, Yan Peng; Li, Ang; O'Shea, Sean J; Dumitrică, T; Loh, Kian Ping

    2015-02-13

    Nanoscale corrugations are of great importance in determining the physical properties of two-dimensional crystals. However, the mechanical behavior of atomically thin films under strain is not fully understood. In this Letter, we show a layer-dependent mechanical response of molybdenum disulfide (MoS(2)) subject to atomistic-precision strain induced by 2H-bilayer island epitaxy. Dimensional crossover in the mechanical properties is evidenced by the formation of star-shaped nanoripple arrays in the first monolayer, while rippling instability is completely suppressed in the bilayer. Microscopic-level quantum mechanical simulations reveal that the nanoscale rippling is realized by the twisting of neighboring Mo-S bonds without modifying the chemical bond length, and thus invalidates the classical continuum mechanics. The formation of nanoripple arrays significantly changes the electronic and nanotribological properties of monolayer MoS(2). Our results suggest that quantum mechanical behavior is not unique for sp(2) bonding but general for atomic membranes under strain.

  17. The CO2 absorption spectrum in the 2.3 μm transparency window by high sensitivity CRDS: (II) Self-absorption continuum

    Science.gov (United States)

    Mondelain, D.; Vasilchenko, S.; Čermák, P.; Kassi, S.; Campargue, A.

    2017-01-01

    The CO2 absorption continuum near 2.3 μm is determined for a series of sub atmospheric pressures (250-750 Torr) by high sensitivity Cavity Ring Down Spectroscopy. An experimental procedure consisting in injecting successively a gas flow of CO2 and synthetic air, keeping constant the gas pressure in the CRDS cell, has been developed. This procedure insures a high stability of the spectra baseline by avoiding changes of the optical alignment due to pressure changes. The CO2 continuum was obtained as the difference between the CO2 absorption coefficient and a local lines simulation using a Voigt profile truncated at ±25 cm-1. Following the results of the preceding analysis of the CO2 rovibrational lines (Vasilchenko S et al. J Quant Spectrosc Radiat Transfer 10.1016/j.jqsrt.2016.07.002, a CO2 line list with intensities obtained by variational calculations and empirical line positions was preferred to the HITRAN line list. A quadratic pressure dependence of the absorption continuum is observed, with an average binary absorption coefficient increasing from 2 to 4×10-8 cm-1 amagat-2 between 4320 and 4380 cm-1. The obtained continuum is found in good agreement with a previous measurement using much higher densities (20 amagat) and a low resolution grating spectrograph and is consistent with values currently used in the analysis of Venus spectra.

  18. Self-energies of octet and decuplet baryons due to the coupling to the baryon-meson continuum

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Tecocoatzi, H. [INFN, Sezione di Genova, Genova (Italy); Universidad Nacional Autonoma de Mexico, Instituto de Ciencias Nucleares, Mexico (Mexico); Bijker, R. [Universidad Nacional Autonoma de Mexico, Instituto de Ciencias Nucleares, Mexico (Mexico); Ferretti, J. [Chinese Academy of Sciences, Institute of Theoretical Physics, Beijing (China); Dipartimento di Fisica, Universita di Roma Sapienza, Roma (Italy); INFN, Roma (Italy); Santopinto, E. [INFN, Sezione di Genova, Genova (Italy)

    2017-06-15

    We present an unquenched quark model calculation of the mass shifts of ground-state octet and decuplet baryons due to the coupling to the meson-baryon continuum. All ground-state baryons and pseudoscalar mesons are included in our calculation as intermediate states. The q anti q pair creation effects are taken explicitly into account through a microscopic, QCD-inspired, quark-antiquark pair creation mechanism. (orig.)

  19. Integral equation hierarchy for continuum percolation

    International Nuclear Information System (INIS)

    Given, J.A.

    1988-01-01

    In this thesis a projection operator technique is presented that yields hierarchies of integral equations satisfied exactly by the n-point connectedness functions in a continuum version of the site-bond percolation problem. The n-point connectedness functions carry the same structural information for a percolation problem as then-point correlation functions do for a thermal problem. This method extends the Potts model mapping of Fortuin and Kastelyn to the continuum by exploiting an s-state generalization of the Widom-Rowlinson model, a continuum model for phase separation. The projection operator technique is used to produce an integral equation hierarchy for percolation similar to the Born-Green heirarchy. The Kirkwood superposition approximation (SA) is extended to percolation in order to close this hierarchy and yield a nonlinear integral equation for the two-point connectedness function. The fact that this function, in the SA, is the analytic continuation to negative density of the two-point correlation function in a corresponding thermal problem is discussed. The BGY equation for percolation is solved numerically, both by an expansion in powers of the density, and by an iterative technique due to Kirkwood. It is argued both analytically and numerically, that the BYG equation for percolation, unlike its thermal counterpart, shows non-classical critical behavior, with η = 1 and γ = 0.05 ± .1. Finally a sequence of refinements to the superposition approximations based in the theory of fluids by Rice and Lekner is discussed

  20. Molecular Dynamics Simulation for the Mechanical Properties of CNT/Polymer Nanocomposites

    International Nuclear Information System (INIS)

    Yang, Seung Hwa; Cho, Maeg Hyo

    2007-01-01

    In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N σ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature

  1. Stonefly (Plecoptera) Feeding Modes: Variation Along a California River Continuum

    Science.gov (United States)

    Richard L. Bottorff; Allen W. Knight

    1989-01-01

    The distribution of Plecoptera along a California river was used to test several predictions of the River Continuum Concept about how functional feeding groups should change along a stream's length. Stoneflies were collected from stream orders 1-6 (123 km) of the Cosumnes River continuum in the central Sierra Nevada. The 69 stonefly species collected were...

  2. ADVANCES IN COMPREHENSIVE GYROKINETIC SIMULATIONS OF TRANSPORT IN TOKAMAKS

    International Nuclear Information System (INIS)

    WALTZ, RE; CANDY, J; HINTON, FL; ESTRADA-MILA, C; KINSEY, JE.

    2004-01-01

    A continuum global gyrokinetic code GYRO has been developed to comprehensively simulate core turbulent transport in actual experimental profiles and enable direct quantitative comparisons to the experimental transport flows. GYRO not only treats the now standard ion temperature gradient (ITG) mode turbulence, but also treats trapped and passing electrons with collisions and finite β, equilibrium ExB shear stabilization, and all in real tokamak geometry. Most importantly the code operates at finite relative gyroradius (ρ * ) so as to treat the profile shear stabilization and nonlocal effects which can break gyroBohm scaling. The code operates in either a cyclic flux-tube limit (which allows only gyroBohm scaling) or a globally with physical profile variation. Rohm scaling of DIII-D L-mode has been simulated with power flows matching experiment within error bars on the ion temperature gradient. Mechanisms for broken gyroBohm scaling, neoclassical ion flows embedded in turbulence, turbulent dynamos and profile corrugations, plasma pinches and impurity flow, and simulations at fixed flow rather than fixed gradient are illustrated and discussed

  3. Time-dependent non-equilibrium dielectric response in QM/continuum approaches

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Feizhi; Lingerfelt, David B.; Li, Xiaosong, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States); Mennucci, Benedetta, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy)

    2015-01-21

    The Polarizable Continuum Models (PCMs) are some of the most inexpensive yet successful methods for including the effects of solvation in quantum-mechanical calculations of molecular systems. However, when applied to the electronic excitation process, these methods are restricted to dichotomously assuming either that the solvent has completely equilibrated with the excited solute charge density (infinite-time limit), or that it retains the configuration that was in equilibrium with the solute prior to excitation (zero-time limit). This renders the traditional PCMs inappropriate for resolving time-dependent solvent effects on non-equilibrium solute electron dynamics like those implicated in the instants following photoexcitation of a solvated molecular species. To extend the existing methods to this non-equilibrium regime, we herein derive and apply a new formalism for a general time-dependent continuum embedding method designed to be propagated alongside the solute’s electronic degrees of freedom in the time domain. Given the frequency-dependent dielectric constant of the solvent, an equation of motion for the dielectric polarization is derived within the PCM framework and numerically integrated simultaneously with the time-dependent Hartree fock/density functional theory equations. Results for small molecular systems show the anticipated dipole quenching and electronic state dephasing/relaxation resulting from out-of-phase charge fluctuations in the dielectric and embedded quantum system.

  4. Multiscale simulation of DC corona discharge and ozone generation from nanostructures

    Science.gov (United States)

    Wang, Pengxiang

    simulation of corona discharges from nanostructures, a one-dimensional (1-D) multiscale model is used due to the prohibitive computational expense associated with two-dimensional (2-D) modeling. Near the nanoscale discharge electrode surface, a kinetic model based on PIC-MCC is used due to a relatively large Knudsen number in this region. Far away from the nanoscale discharge electrode, a continuum model is used since the Knudsen number is very small there. The multiscale modeling results are compared with experimental data. The quantitative agreement in positive discharges and qualitative agreement in negative discharges validate the modeling approach. The mechanism of sustaining the discharge process from nanostructures is revealed and is found to be different from that of discharge from micro- or macro-sized electrodes. Finally, the corona plasma model is combined with a plasma chemistry model and a transport model to predict the ozone production from the nanoscale corona. The dependence of ozone production on the applied potential and air velocity is studied. The electric field distribution in a 2-D multiscale domain (from nanoscale to microscale) is predicted by solving the Poisson's equation using a finite difference scheme. The discretized linear equations are solved using a multigrid method under the framework of PETSc on a paralleled supercomputer. Although the Poisson solver is able to resolve the multiscale field, the prohibitively long computation time limits the use of a 2-D solver in the current PIC-MCC scheme.

  5. Investigation on a coupled CFD/DSMC method for continuum-rarefied flows

    Science.gov (United States)

    Tang, Zhenyu; He, Bijiao; Cai, Guobiao

    2012-11-01

    The purpose of the present work is to investigate the coupled CFD/DSMC method using the existing CFD and DSMC codes developed by the authors. The interface between the continuum and particle regions is determined by the gradient-length local Knudsen number. A coupling scheme combining both state-based and flux-based coupling methods is proposed in the current study. Overlapping grids are established between the different grid systems of CFD and DSMC codes. A hypersonic flow over a 2D cylinder has been simulated using the present coupled method. Comparison has been made between the results obtained from both methods, which shows that the coupled CFD/DSMC method can achieve the same precision as the pure DSMC method and obtain higher computational efficiency.

  6. Verification of Gyrokinetic Particle of Turbulent Simulation of Device Size Scaling Transport

    Institute of Scientific and Technical Information of China (English)

    LIN Zhihong; S. ETHIER; T. S. HAHM; W. M. TANG

    2012-01-01

    Verification and historical perspective are presented on the gyrokinetic particle simulations that discovered the device size scaling of turbulent transport and indentified the geometry model as the source of the long-standing disagreement between gyrokinetic particle and continuum simulations.

  7. Characterization of Bitumen Micro-Mechanical Behaviors Using AFM, Phase Dynamics Theory and MD Simulation

    Directory of Open Access Journals (Sweden)

    Yue Hou

    2017-02-01

    Full Text Available Fundamental understanding of micro-mechanical behaviors in bitumen, including phase separation, micro-friction, micro-abrasion, etc., can help the pavement engineers better understand the bitumen mechanical performances at macroscale. Recent researches show that the microstructure evolution in bitumen will directly affect its surface structure and micro-mechanical performance. In this study, the bitumen microstructure and micro-mechanical behaviors are studied using Atomic Force Microscopy (AFM experiments, Phase Dynamics Theory and Molecular Dynamics (MD Simulation. The AFM experiment results show that different phase-structure will occur at the surface of the bitumen samples under certain thermodynamic conditions at microscale. The phenomenon can be explained using the phase dynamics theory, where the effects of stability parameter and temperature on bitumen microstructure and micro-mechanical behavior are studied combined with MD Simulation. Simulation results show that the saturates phase, in contrast to the naphthene aromatics phase, plays a major role in bitumen micro-mechanical behavior. A high stress zone occurs at the interface between the saturates phase and the naphthene aromatics phase, which may form discontinuities that further affect the bitumen frictional performance.

  8. Characterization of Bitumen Micro-Mechanical Behaviors Using AFM, Phase Dynamics Theory and MD Simulation.

    Science.gov (United States)

    Hou, Yue; Wang, Linbing; Wang, Dawei; Guo, Meng; Liu, Pengfei; Yu, Jianxin

    2017-02-21

    Fundamental understanding of micro-mechanical behaviors in bitumen, including phase separation, micro-friction, micro-abrasion, etc., can help the pavement engineers better understand the bitumen mechanical performances at macroscale. Recent researches show that the microstructure evolution in bitumen will directly affect its surface structure and micro-mechanical performance. In this study, the bitumen microstructure and micro-mechanical behaviors are studied using Atomic Force Microscopy (AFM) experiments, Phase Dynamics Theory and Molecular Dynamics (MD) Simulation. The AFM experiment results show that different phase-structure will occur at the surface of the bitumen samples under certain thermodynamic conditions at microscale. The phenomenon can be explained using the phase dynamics theory, where the effects of stability parameter and temperature on bitumen microstructure and micro-mechanical behavior are studied combined with MD Simulation. Simulation results show that the saturates phase, in contrast to the naphthene aromatics phase, plays a major role in bitumen micro-mechanical behavior. A high stress zone occurs at the interface between the saturates phase and the naphthene aromatics phase, which may form discontinuities that further affect the bitumen frictional performance.

  9. Perspectives on continuum flow models for force-driven nano-channel liquid flows

    Science.gov (United States)

    Beskok, Ali; Ghorbanian, Jafar; Celebi, Alper

    2017-11-01

    A phenomenological continuum model is developed using systematic molecular dynamics (MD) simulations of force-driven liquid argon flows confined in gold nano-channels at a fixed thermodynamic state. Well known density layering near the walls leads to the definition of an effective channel height and a density deficit parameter. While the former defines the slip-plane, the latter parameter relates channel averaged density with the desired thermodynamic state value. Definitions of these new parameters require a single MD simulation performed for a specific liquid-solid pair at the desired thermodynamic state and used for calibration of model parameters. Combined with our observations of constant slip-length and kinematic viscosity, the model accurately predicts the velocity distribution and volumetric and mass flow rates for force-driven liquid flows in different height nano-channels. Model is verified for liquid argon flow at distinct thermodynamic states and using various argon-gold interaction strengths. Further verification is performed for water flow in silica and gold nano-channels, exhibiting slip lengths of 1.2 nm and 15.5 nm, respectively. Excellent agreements between the model and the MD simulations are reported for channel heights as small as 3 nm for various liquid-solid pairs.

  10. Continuum modelling of segregating tridisperse granular chute flow

    Science.gov (United States)

    Deng, Zhekai; Umbanhowar, Paul B.; Ottino, Julio M.; Lueptow, Richard M.

    2018-03-01

    Segregation and mixing of size multidisperse granular materials remain challenging problems in many industrial applications. In this paper, we apply a continuum-based model that captures the effects of segregation, diffusion and advection for size tridisperse granular flow in quasi-two-dimensional chute flow. The model uses the kinematics of the flow and other physical parameters such as the diffusion coefficient and the percolation length scale, quantities that can be determined directly from experiment, simulation or theory and that are not arbitrarily adjustable. The predictions from the model are consistent with experimentally validated discrete element method (DEM) simulations over a wide range of flow conditions and particle sizes. The degree of segregation depends on the Péclet number, Pe, defined as the ratio of the segregation rate to the diffusion rate, the relative segregation strength κij between particle species i and j, and a characteristic length L, which is determined by the strength of segregation between smallest and largest particles. A parametric study of particle size, κij, Pe and L demonstrates how particle segregation patterns depend on the interplay of advection, segregation and diffusion. Finally, the segregation pattern is also affected by the velocity profile and the degree of basal slip at the chute surface. The model is applicable to different flow geometries, and should be easily adapted to segregation driven by other particle properties such as density and shape.

  11. Thermo-mechanical simulations of early-age concrete cracking with durability predictions

    Science.gov (United States)

    Havlásek, Petr; Šmilauer, Vít; Hájková, Karolina; Baquerizo, Luis

    2017-09-01

    Concrete performance is strongly affected by mix design, thermal boundary conditions, its evolving mechanical properties, and internal/external restraints with consequences to possible cracking with impaired durability. Thermo-mechanical simulations are able to capture those relevant phenomena and boundary conditions for predicting temperature, strains, stresses or cracking in reinforced concrete structures. In this paper, we propose a weakly coupled thermo-mechanical model for early age concrete with an affinity-based hydration model for thermal part, taking into account concrete mix design, cement type and thermal boundary conditions. The mechanical part uses B3/B4 model for concrete creep and shrinkage with isotropic damage model for cracking, able to predict a crack width. All models have been implemented in an open-source OOFEM software package. Validations of thermo-mechanical simulations will be presented on several massive concrete structures, showing excellent temperature predictions. Likewise, strain validation demonstrates good predictions on a restrained reinforced concrete wall and concrete beam. Durability predictions stem from induction time of reinforcement corrosion, caused by carbonation and/or chloride ingress influenced by crack width. Reinforcement corrosion in concrete struts of a bridge will serve for validation.

  12. Commitment to Quality throughout the Continuum.

    Science.gov (United States)

    Gillet, Pamela

    1995-01-01

    This editorial by the president of the Council for Exceptional Children indicates the organization's support of a continuum of special education placements for students with special needs and calls for improving transition of students from one placement to another. (JDD)

  13. Reverberation Mapping of the Continuum Source in Active Galactic Nuclei

    Science.gov (United States)

    Fausnaugh, Michael Martin

    I present results from a monitoring campaign of 11 active galactic nuclei (AGN) conducted in Spring of 2014. I use the reverberation mapping method to probe the interior structures of the AGN, specifically the broad line regions (BLRs) and accretion disks. One of these AGN, NGC 5548, was also subject to multi-wavelength (X-ray, UV, optical, and near-IR) monitoring using 25 ground-based telescopes and four space-based facilities. For NGC 5548, I detect lags between the continuum emission at different wavelengths that follow a trend consistent with the prediction for continuum reprocessing by an accretion disk with temperature profile T ∝ R -3/4. However, the lags imply a disk radius that is 3 times larger than the prediction from standard thin-disk models. The lags at wavelengths longer than the Vband are also equal to or greater than the lags of high-ionization-state emission lines (such as HeII lambda1640 and lambda4686), suggesting that the continuum-emitting source is of a physical size comparable to the inner broad-line region. Using optical spectra from the Large Binocular Telescope, I estimate the bias of the interband continuum lags due to BLR emission observed in the filters, and I find that the bias for filters with high levels of BLR contamination (˜20%) can be important for the shortest continuum lags. This likely has a significant impact on the u and U bands owing to Balmer continuum emission. I then develop a new procedure for the internal (night-to-night) calibration of time series spectra that can reach precisions of ˜1 millimagnitude and improves traditional techniques by up to a factor of 5. At this level, other systematic issues (e.g., the nightly sensitivity functions and Fe II contamination) limit the final precision of the observed light curves. Using the new calibration method, I next present the data and first results from the optical spectroscopic monitoring component of the reverberation mapping campaign. Five AGN were sufficiently

  14. Experimental and mechanical analysis of cement–nanotube ...

    Indian Academy of Sciences (India)

    2017-07-31

    Jul 31, 2017 ... molecular dynamics (MD) and elastic continuum modelling methods. The discovery of ... Fan et al [3] developed a finite-element simulation technique for ..... layers were clustered towards the bottom of the plot in fig- ure 4, this ...

  15. Alfven continuum and high-frequency eigenmodes in optimized stellarators

    International Nuclear Information System (INIS)

    Kolesnichenko, Ya.I.; Lutsenko, V.V.; Wobig, H.; Yakovenko, Yu.V.; Fesenyuk, O.P.

    2001-01-01

    An equation of shear Alfven eigenmodes (AE) in optimized stellarators of Wendelstein line (Helias configurations) is derived. The metric tensor coefficients, which are contained in this equation, are calculated analytically. Two numerical codes are developed: the first one, COBRA (COntinuum BRanches of Alfven waves), is intended for the investigation of the structure of Alfven continuum; the second, BOA (Branches Of Alfven modes), solves the eigenvalue problem. The family of possible gaps in Alfven continuum of a Helias configuration is obtained. It is predicted that there exist gaps which arise due to or are strongly affected by the variation of the shape of the plasma cross section along the large azimuth of the torus. In such gaps, discrete eigenmodes, namely, helicity-induced eigenmodes (HAE 21 ) and mirror-induced eigenmodes (MAE) are found. It is shown that plasma inhomogeneity may suppress the AEs with a wide region of localization

  16. Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices.

    Science.gov (United States)

    Español, Malena I; Golovaty, Dmitry; Wilber, J Patrick

    2018-01-01

    In this paper, we derive a continuum variational model for a two-dimensional deformable lattice of atoms interacting with a two-dimensional rigid lattice. The starting point is a discrete atomistic model for the two lattices which are assumed to have slightly different lattice parameters and, possibly, a small relative rotation. This is a prototypical example of a three-dimensional system consisting of a graphene sheet suspended over a substrate. We use a discrete-to-continuum procedure to obtain the continuum model which recovers both qualitatively and quantitatively the behaviour observed in the corresponding discrete model. The continuum model predicts that the deformable lattice develops a network of domain walls characterized by large shearing, stretching and bending deformation that accommodates the misalignment and/or mismatch between the deformable and rigid lattices. Two integer-valued parameters, which can be identified with the components of a Burgers vector, describe the mismatch between the lattices and determine the geometry and the details of the deformation associated with the domain walls.

  17. Autocorrelations in hybrid Monte Carlo simulations

    International Nuclear Information System (INIS)

    Schaefer, Stefan; Virotta, Francesco

    2010-11-01

    Simulations of QCD suffer from severe critical slowing down towards the continuum limit. This problem is known to be prominent in the topological charge, however, all observables are affected to various degree by these slow modes in the Monte Carlo evolution. We investigate the slowing down in high statistics simulations and propose a new error analysis method, which gives a realistic estimate of the contribution of the slow modes to the errors. (orig.)

  18. Fractional Quantum Field Theory: From Lattice to Continuum

    Directory of Open Access Journals (Sweden)

    Vasily E. Tarasov

    2014-01-01

    Full Text Available An approach to formulate fractional field theories on unbounded lattice space-time is suggested. A fractional-order analog of the lattice quantum field theories is considered. Lattice analogs of the fractional-order 4-dimensional differential operators are proposed. We prove that continuum limit of the suggested lattice field theory gives a fractional field theory for the continuum 4-dimensional space-time. The fractional field equations, which are derived from equations for lattice space-time with long-range properties of power-law type, contain the Riesz type derivatives on noninteger orders with respect to space-time coordinates.

  19. Towards an improved continuum theory for phase transformations

    International Nuclear Information System (INIS)

    Tijssens, M.G.A.; James, R.D.

    2003-01-01

    We develop a continuum theory for martensitic phase transformations in which explicit use is made of atomistic calculations based on density functional theory. Following the work of Rabe and coworkers, branches of the phonon-dispersion relation with imaginary frequencies are selected to construct a localized basis tailored to the symmetry of the crystal lattice. This so-called Wannier basis helps to construct an effective Hamiltonian of a particularly simple form. We extend the methodology by incorporating finite deformations and passing the effective Hamiltonian fully to continuum level. The developments so far are implemented on the shape memory material NiTi

  20. Continuum and crystal strain gradient plasticity with energetic and dissipative length scales

    Science.gov (United States)

    Faghihi, Danial

    This work, standing as an attempt to understand and mathematically model the small scale materials thermal and mechanical responses by the aid of Materials Science fundamentals, Continuum Solid Mechanics, Misro-scale experimental observations, and Numerical methods. Since conventional continuum plasticity and heat transfer theories, based on the local thermodynamic equilibrium, do not account for the microstructural characteristics of materials, they cannot be used to adequately address the observed mechanical and thermal response of the micro-scale metallic structures. Some of these cases, which are considered in this dissertation, include the dependency of thin films strength on the width of the sample and diffusive-ballistic response of temperature in the course of heat transfer. A thermodynamic-based higher order gradient framework is developed in order to characterize the mechanical and thermal behavior of metals in small volume and on the fast transient time. The concept of the thermal activation energy, the dislocations interaction mechanisms, nonlocal energy exchange between energy carriers and phonon-electrons interactions are taken into consideration in proposing the thermodynamic potentials such as Helmholtz free energy and rate of dissipation. The same approach is also adopted to incorporate the effect of the material microstructural interface between two materials (e.g. grain boundary in crystals) into the formulation. The developed grain boundary flow rule accounts for the energy storage at the grain boundary due to the dislocation pile up as well as energy dissipation caused by the dislocation transfer through the grain boundary. Some of the abovementioned responses of small scale metallic compounds are addressed by means of the numerical implementation of the developed framework within the finite element context. In this regard, both displacement and plastic strain fields are independently discretized and the numerical implementation is performed in