WorldWideScience

Sample records for multiscale flow simulations

  1. Multiscale Simulation Framework for Coupled Fluid Flow and Mechanical Deformation

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Thomas [California Inst. of Technology (CalTech), Pasadena, CA (United States); Efendiev, Yalchin [Stanford Univ., CA (United States); Tchelepi, Hamdi [Texas A & M Univ., College Station, TX (United States); Durlofsky, Louis [Stanford Univ., CA (United States)

    2016-05-24

    Our work in this project is aimed at making fundamental advances in multiscale methods for flow and transport in highly heterogeneous porous media. The main thrust of this research is to develop a systematic multiscale analysis and efficient coarse-scale models that can capture global effects and extend existing multiscale approaches to problems with additional physics and uncertainties. A key emphasis is on problems without an apparent scale separation. Multiscale solution methods are currently under active investigation for the simulation of subsurface flow in heterogeneous formations. These procedures capture the effects of fine-scale permeability variations through the calculation of specialized coarse-scale basis functions. Most of the multiscale techniques presented to date employ localization approximations in the calculation of these basis functions. For some highly correlated (e.g., channelized) formations, however, global effects are important and these may need to be incorporated into the multiscale basis functions. Other challenging issues facing multiscale simulations are the extension of existing multiscale techniques to problems with additional physics, such as compressibility, capillary effects, etc. In our project, we explore the improvement of multiscale methods through the incorporation of additional (single-phase flow) information and the development of a general multiscale framework for flows in the presence of uncertainties, compressible flow and heterogeneous transport, and geomechanics. We have considered (1) adaptive local-global multiscale methods, (2) multiscale methods for the transport equation, (3) operator-based multiscale methods and solvers, (4) multiscale methods in the presence of uncertainties and applications, (5) multiscale finite element methods for high contrast porous media and their generalizations, and (6) multiscale methods for geomechanics.

  2. Multiscale simulation of water flow past a C540 fullerene

    DEFF Research Database (Denmark)

    Walther, Jens Honore; Praprotnik, Matej; Kotsalis, Evangelos M.

    2012-01-01

    We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description for the Nav......We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description...

  3. Adaptive Multiscale Finite Element Method for Subsurface Flow Simulation

    NARCIS (Netherlands)

    Van Esch, J.M.

    2010-01-01

    Natural geological formations generally show multiscale structural and functional heterogeneity evolving over many orders of magnitude in space and time. In subsurface hydrological simulations the geological model focuses on the structural hierarchy of physical sub units and the flow model addresses

  4. Control algorithm for multiscale flow simulations of water

    DEFF Research Database (Denmark)

    Kotsalis, E. M.; Walther, Jens Honore; Kaxiras, E.

    2009-01-01

    We present a multiscale algorithm to couple atomistic water models with continuum incompressible flow simulations via a Schwarz domain decomposition approach. The coupling introduces an inhomogeneity in the description of the atomistic domain and prevents the use of periodic boundary conditions...

  5. Multiscale modeling and simulation of brain blood flow

    Energy Technology Data Exchange (ETDEWEB)

    Perdikaris, Paris, E-mail: parisp@mit.edu [Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Grinberg, Leopold, E-mail: leopoldgrinberg@us.ibm.com [IBM T.J Watson Research Center, 1 Rogers St, Cambridge, Massachusetts 02142 (United States); Karniadakis, George Em, E-mail: george-karniadakis@brown.edu [Division of Applied Mathematics, Brown University, Providence, Rhode Island 02912 (United States)

    2016-02-15

    The aim of this work is to present an overview of recent advances in multi-scale modeling of brain blood flow. In particular, we present some approaches that enable the in silico study of multi-scale and multi-physics phenomena in the cerebral vasculature. We discuss the formulation of continuum and atomistic modeling approaches, present a consistent framework for their concurrent coupling, and list some of the challenges that one needs to overcome in achieving a seamless and scalable integration of heterogeneous numerical solvers. The effectiveness of the proposed framework is demonstrated in a realistic case involving modeling the thrombus formation process taking place on the wall of a patient-specific cerebral aneurysm. This highlights the ability of multi-scale algorithms to resolve important biophysical processes that span several spatial and temporal scales, potentially yielding new insight into the key aspects of brain blood flow in health and disease. Finally, we discuss open questions in multi-scale modeling and emerging topics of future research.

  6. Multiscale Simulations for Coupled Flow and Transport Using the Generalized Multiscale Finite Element Method

    KAUST Repository

    Chung, Eric

    2015-12-11

    In this paper, we develop a mass conservative multiscale method for coupled flow and transport in heterogeneous porous media. We consider a coupled system consisting of a convection-dominated transport equation and a flow equation. We construct a coarse grid solver based on the Generalized Multiscale Finite Element Method (GMsFEM) for a coupled system. In particular, multiscale basis functions are constructed based on some snapshot spaces for the pressure and the concentration equations and some local spectral decompositions in the snapshot spaces. The resulting approach uses a few multiscale basis functions in each coarse block (for both the pressure and the concentration) to solve the coupled system. We use the mixed framework, which allows mass conservation. Our main contributions are: (1) the development of a mass conservative GMsFEM for the coupled flow and transport; (2) the development of a robust multiscale method for convection-dominated transport problems by choosing appropriate test and trial spaces within Petrov-Galerkin mixed formulation. We present numerical results and consider several heterogeneous permeability fields. Our numerical results show that with only a few basis functions per coarse block, we can achieve a good approximation.

  7. Multiscale Simulations for Coupled Flow and Transport Using the Generalized Multiscale Finite Element Method

    KAUST Repository

    Chung, Eric; Efendiev, Yalchin R.; Leung, Wing; Ren, Jun

    2015-01-01

    In this paper, we develop a mass conservative multiscale method for coupled flow and transport in heterogeneous porous media. We consider a coupled system consisting of a convection-dominated transport equation and a flow equation. We construct a coarse grid solver based on the Generalized Multiscale Finite Element Method (GMsFEM) for a coupled system. In particular, multiscale basis functions are constructed based on some snapshot spaces for the pressure and the concentration equations and some local spectral decompositions in the snapshot spaces. The resulting approach uses a few multiscale basis functions in each coarse block (for both the pressure and the concentration) to solve the coupled system. We use the mixed framework, which allows mass conservation. Our main contributions are: (1) the development of a mass conservative GMsFEM for the coupled flow and transport; (2) the development of a robust multiscale method for convection-dominated transport problems by choosing appropriate test and trial spaces within Petrov-Galerkin mixed formulation. We present numerical results and consider several heterogeneous permeability fields. Our numerical results show that with only a few basis functions per coarse block, we can achieve a good approximation.

  8. 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....

  9. Sensitivity of the scale partition for variational multiscale large-eddy simulation of channel flow

    NARCIS (Netherlands)

    Holmen, J.; Hughes, T.J.R.; Oberai, A.A.; Wells, G.N.

    2004-01-01

    The variational multiscale method has been shown to perform well for large-eddy simulation (LES) of turbulent flows. The method relies upon a partition of the resolved velocity field into large- and small-scale components. The subgrid model then acts only on the small scales of motion, unlike

  10. Multiscale Lattice Boltzmann method for flow simulations in highly heterogenous porous media

    KAUST Repository

    Li, Jun

    2013-01-01

    A lattice Boltzmann method (LBM) for flow simulations in highly heterogeneous porous media at both pore and Darcy scales is proposed in the paper. In the pore scale simulations, flow of two phases (e.g., oil and gas) or two immiscible fluids (e.g., water and oil) are modeled using cohesive or repulsive forces, respectively. The relative permeability can be computed using pore-scale simulations and seamlessly applied for intermediate and Darcy-scale simulations. A multiscale LBM that can reduce the computational complexity of existing LBM and transfer the information between different scales is implemented. The results of coarse-grid, reduced-order, simulations agree very well with the averaged results obtained using fine grid.

  11. Multiscale Lattice Boltzmann method for flow simulations in highly heterogenous porous media

    KAUST Repository

    Li, Jun; Brown, Donald; Calo, Victor M.; Efendiev, Yalchin R.; Illiev, Oleg

    2013-01-01

    .g., water and oil) are modeled using cohesive or repulsive forces, respectively. The relative permeability can be computed using pore-scale simulations and seamlessly applied for intermediate and Darcy-scale simulations. A multiscale LBM that can reduce

  12. Hybrid Multiscale Finite Volume method for multiresolution simulations of flow and reactive transport in porous media

    Science.gov (United States)

    Barajas-Solano, D. A.; Tartakovsky, A. M.

    2017-12-01

    We present a multiresolution method for the numerical simulation of flow and reactive transport in porous, heterogeneous media, based on the hybrid Multiscale Finite Volume (h-MsFV) algorithm. The h-MsFV algorithm allows us to couple high-resolution (fine scale) flow and transport models with lower resolution (coarse) models to locally refine both spatial resolution and transport models. The fine scale problem is decomposed into various "local'' problems solved independently in parallel and coordinated via a "global'' problem. This global problem is then coupled with the coarse model to strictly ensure domain-wide coarse-scale mass conservation. The proposed method provides an alternative to adaptive mesh refinement (AMR), due to its capacity to rapidly refine spatial resolution beyond what's possible with state-of-the-art AMR techniques, and the capability to locally swap transport models. We illustrate our method by applying it to groundwater flow and reactive transport of multiple species.

  13. A Novel Multi-scale Simulation Strategy for Turbulent Reacting Flows

    Energy Technology Data Exchange (ETDEWEB)

    James, Sutherland [University of Utah

    2018-04-12

    Abstract In this project, a new methodology was proposed to bridge the gap between Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES). This novel methodology, titled Lattice-Based Multiscale Simulation (LBMS), creates a lattice structure of One-Dimensional Turbulence (ODT) models. This model has been shown to capture turbulent combustion with high fidelity by fully resolving interactions between turbulence and diffusion. By creating a lattice of ODT models, which are then coupled, LBMS overcomes the shortcomings of ODT, which are its inability to capture large scale three dimensional flow structures. However, by spacing these lattices significantly apart, LBMS can avoid the curse of dimensionality that creates untenable computational costs associated with DNS. This project has shown that LBMS is capable of reproducing statistics of isotropic turbulent flows while coarsening the spacing between lines significantly. It also investigates and resolves issues that arise when coupling ODT lines, such as flux reconstruction perpendicular to a given ODT line, preservation of conserved quantities when eddies cross a course cell volume and boundary condition application. Robust parallelization is also investigated.

  14. Three-dimensional direct numerical simulation of electromagnetically driven multiscale shallow layer flows: Numerical modeling and physical properties

    Science.gov (United States)

    Lardeau, Sylvain; Ferrari, Simone; Rossi, Lionel

    2008-12-01

    Three-dimensional (3D) direct numerical simulations of a flow driven by multiscale electromagnetic forcing are performed in order to reproduce with maximum accuracy the quasi-two-dimensional (2D) flow generated by the same multiscale forcing in the laboratory. The method presented is based on a 3D description of the flow and the electromagnetic forcing. Very good agreements between our simulations and the experiments are found both on velocity and acceleration field, this last comparison being, to our knowledge, done for the first time. Such agreement requires that both experiments and simulations are carefully performed and, more importantly, that the underlying simplification to model the experiments and the multiscale electromagnetic forcing do not introduce significant errors. The results presented in this paper differ significantly from previous 2D direct numerical simulation in which a classical linear Rayleigh friction modeling term was used to mimic the effect of the wall-normal friction. Indeed, purely 2D simulations are found to underestimate the Reynolds number and, due to the dominance of nonhomogeneous bottom friction, lead to the wrong physical mechanism. For the range of conditions presented in this paper, the Reynolds number, defined by the ratio between acceleration and viscous terms, remains the order of unity, and the Hartmann number, defined by the ratio between electromagnetic force terms and viscous terms, is about 2. The main conclusion is that 3D simulations are required to model the (3D) electromagnetic forces and the wall-normal shear. Indeed, even if the flow is quasi-2D in terms of energy, a full 3D approach is required to simulate these shallow layer flows driven by multiscale electromagnetic forcing. In the range of forcing intensity investigated in this paper, these multiscale flows remain quasi-2D, with negligible energy in the wall-normal velocity component. It is also shown that the driving terms are the electromagnetic forcing and

  15. Simulation of laminar and turbulent concentric pipe flows with the isogeometric variational multiscale method

    KAUST Repository

    Ghaffari Motlagh, Yousef; Ahn, Hyungtaek; Hughes, Thomas Jr R; Calo, Victor M.

    2013-01-01

    We present an application of the residual-based variational multiscale modeling methodology to the computation of laminar and turbulent concentric annular pipe flows. Isogeometric analysis is utilized for higher-order approximation of the solution using Non-Uniform Rational B-Splines (NURBS). The ability of NURBS to exactly represent curved geometries makes NURBS-based isogeometric analysis attractive for the application to the flow through annular channels. We demonstrate the applicability of the methodology to both laminar and turbulent flow regimes. © 2012 Elsevier Ltd.

  16. Multiscale analysis and computation for flows in heterogeneous media

    Energy Technology Data Exchange (ETDEWEB)

    Efendiev, Yalchin [Texas A & M Univ., College Station, TX (United States); Hou, T. Y. [California Inst. of Technology (CalTech), Pasadena, CA (United States); Durlofsky, L. J. [Stanford Univ., CA (United States); Tchelepi, H. [Stanford Univ., CA (United States)

    2016-08-04

    Our work in this project is aimed at making fundamental advances in multiscale methods for flow and transport in highly heterogeneous porous media. The main thrust of this research is to develop a systematic multiscale analysis and efficient coarse-scale models that can capture global effects and extend existing multiscale approaches to problems with additional physics and uncertainties. A key emphasis is on problems without an apparent scale separation. Multiscale solution methods are currently under active investigation for the simulation of subsurface flow in heterogeneous formations. These procedures capture the effects of fine-scale permeability variations through the calculation of specialized coarse-scale basis functions. Most of the multiscale techniques presented to date employ localization approximations in the calculation of these basis functions. For some highly correlated (e.g., channelized) formations, however, global effects are important and these may need to be incorporated into the multiscale basis functions. Other challenging issues facing multiscale simulations are the extension of existing multiscale techniques to problems with additional physics, such as compressibility, capillary effects, etc. In our project, we explore the improvement of multiscale methods through the incorporation of additional (single-phase flow) information and the development of a general multiscale framework for flows in the presence of uncertainties, compressible flow and heterogeneous transport, and geomechanics. We have considered (1) adaptive local-global multiscale methods, (2) multiscale methods for the transport equation, (3) operator-based multiscale methods and solvers, (4) multiscale methods in the presence of uncertainties and applications, (5) multiscale finite element methods for high contrast porous media and their generalizations, and (6) multiscale methods for geomechanics. Below, we present a brief overview of each of these contributions.

  17. Multi-scale Modeling of Compressible Single-phase Flow in Porous Media using Molecular Simulation

    KAUST Repository

    Saad, Ahmed Mohamed

    2016-05-01

    In this study, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell-centered finite difference method with a non-uniform rectangular mesh were used to discretize the simulation domain and solve the governing equations. To speed up the MC simulations, we implemented a recently developed scheme that quickly generates MC Markov chains out of pre-computed ones, based on the reweighting and reconstruction algorithm. This method astonishingly reduces the required computational time by MC simulations from hours to seconds. In addition, the reweighting and reconstruction scheme, which was originally designed to work with the LJ potential model, is extended to work with a potential model that accounts for the molecular quadrupole moment of fluids with non-spherical molecules such as CO2. The potential model was used to simulate the thermodynamic equilibrium properties for single-phase and two-phase systems using the canonical ensemble and the Gibbs ensemble, respectively. Comparing the simulation results with the experimental data showed that the implemented model has an excellent fit outperforming the standard LJ model. To demonstrate the strength of the proposed coupling in terms of computational time efficiency and numerical accuracy in fluid properties, various numerical experiments covering different compressible single-phase flow scenarios were conducted. The novelty in the introduced scheme is in allowing an efficient coupling of the molecular scale and Darcy scale in reservoir simulators. This leads to an accurate description of the thermodynamic behavior of the simulated reservoir fluids; consequently enhancing the confidence in the flow predictions in porous media.

  18. Multi-scale simulations of droplets in generic time-dependent flows

    Science.gov (United States)

    Milan, Felix; Biferale, Luca; Sbragaglia, Mauro; Toschi, Federico

    2017-11-01

    We study the deformation and dynamics of droplets in time-dependent flows using a diffuse interface model for two immiscible fluids. The numerical simulations are at first benchmarked against analytical results of steady droplet deformation, and further extended to the more interesting case of time-dependent flows. The results of these time-dependent numerical simulations are compared against analytical models available in the literature, which assume the droplet shape to be an ellipsoid at all times, with time-dependent major and minor axis. In particular we investigate the time-dependent deformation of a confined droplet in an oscillating Couette flow for the entire capillary range until droplet break-up. In this way these multi component simulations prove to be a useful tool to establish from ``first principles'' the dynamics of droplets in complex flows involving multiple scales. European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No 642069. & European Research Council under the European Community's Seventh Framework Program, ERC Grant Agreement No 339032.

  19. Urban Flow and Pollutant Dispersion Simulation with Multi-scale coupling of Meteorological Model with Computational Fluid Dynamic Analysis

    Science.gov (United States)

    Liu, Yushi; Poh, Hee Joo

    2014-11-01

    The Computational Fluid Dynamics analysis has become increasingly important in modern urban planning in order to create highly livable city. This paper presents a multi-scale modeling methodology which couples Weather Research and Forecasting (WRF) Model with open source CFD simulation tool, OpenFOAM. This coupling enables the simulation of the wind flow and pollutant dispersion in urban built-up area with high resolution mesh. In this methodology meso-scale model WRF provides the boundary condition for the micro-scale CFD model OpenFOAM. The advantage is that the realistic weather condition is taken into account in the CFD simulation and complexity of building layout can be handled with ease by meshing utility of OpenFOAM. The result is validated against the Joint Urban 2003 Tracer Field Tests in Oklahoma City and there is reasonably good agreement between the CFD simulation and field observation. The coupling of WRF- OpenFOAM provide urban planners with reliable environmental modeling tool in actual urban built-up area; and it can be further extended with consideration of future weather conditions for the scenario studies on climate change impact.

  20. Multiscale image-based modeling and simulation of gas flow and particle transport in the human lungs

    Science.gov (United States)

    Tawhai, Merryn H; Hoffman, Eric A

    2013-01-01

    Improved understanding of structure and function relationships in the human lungs in individuals and sub-populations is fundamentally important to the future of pulmonary medicine. Image-based measures of the lungs can provide sensitive indicators of localized features, however to provide a better prediction of lung response to disease, treatment and environment, it is desirable to integrate quantifiable regional features from imaging with associated value-added high-level modeling. With this objective in mind, recent advances in computational fluid dynamics (CFD) of the bronchial airways - from a single bifurcation symmetric model to a multiscale image-based subject-specific lung model - will be reviewed. The interaction of CFD models with local parenchymal tissue expansion - assessed by image registration - allows new understanding of the interplay between environment, hot spots where inhaled aerosols could accumulate, and inflammation. To bridge ventilation function with image-derived central airway structure in CFD, an airway geometrical modeling method that spans from the model ‘entrance’ to the terminal bronchioles will be introduced. Finally, the effects of turbulent flows and CFD turbulence models on aerosol transport and deposition will be discussed. CFD simulation of airflow and particle transport in the human lung has been pursued by a number of research groups, whose interest has been in studying flow physics and airways resistance, improving drug delivery, or investigating which populations are most susceptible to inhaled pollutants. The three most important factors that need to be considered in airway CFD studies are lung structure, regional lung function, and flow characteristics. Their correct treatment is important because the transport of therapeutic or pollutant particles is dependent on the characteristics of the flow by which they are transported; and the airflow in the lungs is dependent on the geometry of the airways and how ventilation

  1. Isogeometric variational multiscale large-eddy simulation of fully-developed turbulent flow over a wavy wall

    KAUST Repository

    Chang, Kyungsik

    2012-09-01

    We report on the isogeometric residual-based variational multiscale (VMS) large eddy simulation of a fully developed turbulent flow over a wavy wall. To assess the predictive capability of the VMS modeling framework, we compare its predictions against the results from direct numerical simulation (DNS) and large eddy simulation (LES) and, when available, against experimental measurements. We use C 1 quadratic B-spline basis functions to represent the smooth geometry of the sinusoidal lower wall and the solution variables. The Reynolds numbers of the flows considered are 6760 and 30,000 based on the bulk velocity and average channel height. The ratio of amplitude to wavelength (α/λ) of the sinusoidal wavy surface is set to 0.05. The computational domain is 2λ×1.05λ×λ in the streamwise, wall-normal and spanwise directions, respectively. For the Re=6760 case, mean averaged quantities, including velocity and pressure profiles, and the separation/reattachment points in the recirculation region, are compared with DNS and experimental data. The turbulent kinetic energy and Reynolds stress are in good agreement with benchmark data. Coherent structures over the wavy wall are observed in isosurfaces of the Q-criterion and show similar features to those previously reported in the literature. Comparable accuracy to DNS solutions is obtained with at least one order of magnitude fewer degrees of freedom. For the Re=30,000 case, good agreement was obtained for mean wall shear stress and velocity profiles compared with available LES results reported in the literature. © 2012 Elsevier Ltd.

  2. Isogeometric variational multiscale large-eddy simulation of fully-developed turbulent flow over a wavy wall

    KAUST Repository

    Chang, Kyungsik; Hughes, Thomas Jr R; Calo, Victor M.

    2012-01-01

    We report on the isogeometric residual-based variational multiscale (VMS) large eddy simulation of a fully developed turbulent flow over a wavy wall. To assess the predictive capability of the VMS modeling framework, we compare its predictions against the results from direct numerical simulation (DNS) and large eddy simulation (LES) and, when available, against experimental measurements. We use C 1 quadratic B-spline basis functions to represent the smooth geometry of the sinusoidal lower wall and the solution variables. The Reynolds numbers of the flows considered are 6760 and 30,000 based on the bulk velocity and average channel height. The ratio of amplitude to wavelength (α/λ) of the sinusoidal wavy surface is set to 0.05. The computational domain is 2λ×1.05λ×λ in the streamwise, wall-normal and spanwise directions, respectively. For the Re=6760 case, mean averaged quantities, including velocity and pressure profiles, and the separation/reattachment points in the recirculation region, are compared with DNS and experimental data. The turbulent kinetic energy and Reynolds stress are in good agreement with benchmark data. Coherent structures over the wavy wall are observed in isosurfaces of the Q-criterion and show similar features to those previously reported in the literature. Comparable accuracy to DNS solutions is obtained with at least one order of magnitude fewer degrees of freedom. For the Re=30,000 case, good agreement was obtained for mean wall shear stress and velocity profiles compared with available LES results reported in the literature. © 2012 Elsevier Ltd.

  3. Multi-scale high-performance fluid flow: Simulations through porous media

    KAUST Repository

    Perović, Nevena

    2016-08-03

    Computational fluid dynamic (CFD) calculations on geometrically complex domains such as porous media require high geometric discretisation for accurately capturing the tested physical phenomena. Moreover, when considering a large area and analysing local effects, it is necessary to deploy a multi-scale approach that is both memory-intensive and time-consuming. Hence, this type of analysis must be conducted on a high-performance parallel computing infrastructure. In this paper, the coupling of two different scales based on the Navier–Stokes equations and Darcy\\'s law is described followed by the generation of complex geometries, and their discretisation and numerical treatment. Subsequently, the necessary parallelisation techniques and a rather specific tool, which is capable of retrieving data from the supercomputing servers and visualising them during the computation runtime (i.e. in situ) are described. All advantages and possible drawbacks of this approach, together with the preliminary results and sensitivity analyses are discussed in detail.

  4. Multi-scale high-performance fluid flow: Simulations through porous media

    KAUST Repository

    Perović, Nevena; Frisch, Jé rô me; Salama, Amgad; Sun, Shuyu; Rank, Ernst; Mundani, Ralf Peter

    2016-01-01

    Computational fluid dynamic (CFD) calculations on geometrically complex domains such as porous media require high geometric discretisation for accurately capturing the tested physical phenomena. Moreover, when considering a large area and analysing local effects, it is necessary to deploy a multi-scale approach that is both memory-intensive and time-consuming. Hence, this type of analysis must be conducted on a high-performance parallel computing infrastructure. In this paper, the coupling of two different scales based on the Navier–Stokes equations and Darcy's law is described followed by the generation of complex geometries, and their discretisation and numerical treatment. Subsequently, the necessary parallelisation techniques and a rather specific tool, which is capable of retrieving data from the supercomputing servers and visualising them during the computation runtime (i.e. in situ) are described. All advantages and possible drawbacks of this approach, together with the preliminary results and sensitivity analyses are discussed in detail.

  5. An extended algebraic variational multiscale-multigrid-multifractal method (XAVM4) for large-eddy simulation of turbulent two-phase flow

    Science.gov (United States)

    Rasthofer, U.; Wall, W. A.; Gravemeier, V.

    2018-04-01

    A novel and comprehensive computational method, referred to as the eXtended Algebraic Variational Multiscale-Multigrid-Multifractal Method (XAVM4), is proposed for large-eddy simulation of the particularly challenging problem of turbulent two-phase flow. The XAVM4 involves multifractal subgrid-scale modeling as well as a Nitsche-type extended finite element method as an approach for two-phase flow. The application of an advanced structural subgrid-scale modeling approach in conjunction with a sharp representation of the discontinuities at the interface between two bulk fluids promise high-fidelity large-eddy simulation of turbulent two-phase flow. The high potential of the XAVM4 is demonstrated for large-eddy simulation of turbulent two-phase bubbly channel flow, that is, turbulent channel flow carrying a single large bubble of the size of the channel half-width in this particular application.

  6. Measurement-Based Hybrid Fluid-Flow Models for Fast Multi-Scale Simulation and Control

    National Research Council Canada - National Science Library

    Sohraby, Khosrow

    2004-01-01

    .... We point out that traditional queuing models are intractable or provide poor fit to real-life networks, while discrete-event simulation at the packet level can consume prohibitive amounts of CPU times...

  7. Multiscale Simulation of Breaking Wave Impacts

    DEFF Research Database (Denmark)

    Lindberg, Ole

    compare reasonably well. The incompressible and inviscid ALE-WLS model is coupled with the potential flow model of Engsig-Karup et al. [2009], to perform multiscale calculation of breaking wave impacts on a vertical breakwater. The potential flow model provides accurate calculation of the wave...... with a potential flow model to provide multiscale calculation of forces from breaking wave impacts on structures....

  8. Improving stability of stabilized and multiscale formulations in flow simulations at small time steps

    KAUST Repository

    Hsu, Ming-Chen

    2010-02-01

    The objective of this paper is to show that use of the element-vector-based definition of stabilization parameters, introduced in [T.E. Tezduyar, Computation of moving boundaries and interfaces and stabilization parameters, Int. J. Numer. Methods Fluids 43 (2003) 555-575; T.E. Tezduyar, Y. Osawa, Finite element stabilization parameters computed from element matrices and vectors, Comput. Methods Appl. Mech. Engrg. 190 (2000) 411-430], circumvents the well-known instability associated with conventional stabilized formulations at small time steps. We describe formulations for linear advection-diffusion and incompressible Navier-Stokes equations and test them on three benchmark problems: advection of an L-shaped discontinuity, laminar flow in a square domain at low Reynolds number, and turbulent channel flow at friction-velocity Reynolds number of 395. © 2009 Elsevier B.V. All rights reserved.

  9. Multi-scale Modeling of Compressible Single-phase Flow in Porous Media using Molecular Simulation

    KAUST Repository

    Saad, Ahmed Mohamed

    2016-01-01

    potential model that accounts for the molecular quadrupole moment of fluids with non-spherical molecules such as CO2. The potential model was used to simulate the thermodynamic equilibrium properties for single-phase and two-phase systems using the canonical

  10. Hybrid continuum–molecular modelling of multiscale internal gas flows

    International Nuclear Information System (INIS)

    Patronis, Alexander; Lockerby, Duncan A.; Borg, Matthew K.; Reese, Jason M.

    2013-01-01

    We develop and apply an efficient multiscale method for simulating a large class of low-speed internal rarefied gas flows. The method is an extension of the hybrid atomistic–continuum approach proposed by Borg et al. (2013) [28] for the simulation of micro/nano flows of high-aspect ratio. The major new extensions are: (1) incorporation of fluid compressibility; (2) implementation using the direct simulation Monte Carlo (DSMC) method for dilute rarefied gas flows, and (3) application to a broader range of geometries, including periodic, non-periodic, pressure-driven, gravity-driven and shear-driven internal flows. The multiscale method is applied to micro-scale gas flows through a periodic converging–diverging channel (driven by an external acceleration) and a non-periodic channel with a bend (driven by a pressure difference), as well as the flow between two eccentric cylinders (with the inner rotating relative to the outer). In all these cases there exists a wide variation of Knudsen number within the geometries, as well as substantial compressibility despite the Mach number being very low. For validation purposes, our multiscale simulation results are compared to those obtained from full-scale DSMC simulations: very close agreement is obtained in all cases for all flow variables considered. Our multiscale simulation is an order of magnitude more computationally efficient than the full-scale DSMC for the first and second test cases, and two orders of magnitude more efficient for the third case

  11. Patient Specific Multiscale Simulations of Blood Flow in Coronary Artery Bypass Surgery

    Science.gov (United States)

    Bangalore Ramachandra, Abhay; Sankaran, Sethuraman; Kahn, Andrew M.; Marsden, Alison L.

    2013-11-01

    Coronary artery bypass surgery is performed to revascularize blocked coronary arteries in roughly 400,000 patients per year in the US.While arterial grafts offer superior patency, vein grafts are used in more than 70% of procedures, as most patients require multiple grafts. Vein graft failure (approx. 50% within 10 years) remains a major clinical issue. Mounting evidence suggests that hemodynamics plays a key role as a mechano-biological stimulus contributing to graft failure. However, quantifying relevant hemodynamic quantities (e.g. wall shear stress) invivo is not possible directly using clinical imaging techniques. We numerically compute graft hemodynamics in a cohort of 3-D patient specific models using a stabilized finite element method. The 3D flow domain is coupled to a 0D lumped parameter circulatory model. Boundary conditions are tuned to match patient specific blood pressures, stroke volumes & heart rates. Results reproduce clinically observed coronary flow waveforms. We quantify differences in multiple hemodynamic quantities between arterial & venous grafts & discuss possible correlations between graft hemodynamics & clinically observed graft failure.Such correlations will provide further insight into mechanisms of graft failure and may lead to improved clinical outcomes.

  12. The Adaptive Multi-scale Simulation Infrastructure

    Energy Technology Data Exchange (ETDEWEB)

    Tobin, William R. [Rensselaer Polytechnic Inst., Troy, NY (United States)

    2015-09-01

    The Adaptive Multi-scale Simulation Infrastructure (AMSI) is a set of libraries and tools developed to support the development, implementation, and execution of general multimodel simulations. Using a minimal set of simulation meta-data AMSI allows for minimally intrusive work to adapt existent single-scale simulations for use in multi-scale simulations. Support for dynamic runtime operations such as single- and multi-scale adaptive properties is a key focus of AMSI. Particular focus has been spent on the development on scale-sensitive load balancing operations to allow single-scale simulations incorporated into a multi-scale simulation using AMSI to use standard load-balancing operations without affecting the integrity of the overall multi-scale simulation.

  13. Multi-Scale Coupling Between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media

    KAUST Repository

    Saad, Ahmed Mohamed; Kadoura, Ahmad Salim; Sun, Shuyu

    2016-01-01

    In this work, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell centered finite difference method with non-uniform rectangular mesh were used to discretize the simulation

  14. Modeling steady-state dynamics of macromolecules in exponential-stretching flow using multiscale molecular-dynamics-multiparticle-collision simulations.

    Science.gov (United States)

    Ghatage, Dhairyasheel; Chatterji, Apratim

    2013-10-01

    We introduce a method to obtain steady-state uniaxial exponential-stretching flow of a fluid (akin to extensional flow) in the incompressible limit, which enables us to study the response of suspended macromolecules to the flow by computer simulations. The flow field in this flow is defined by v(x) = εx, where v(x) is the velocity of the fluid and ε is the stretch flow gradient. To eliminate the effect of confining boundaries, we produce the flow in a channel of uniform square cross section with periodic boundary conditions in directions perpendicular to the flow, but simultaneously maintain uniform density of fluid along the length of the tube. In experiments a perfect elongational flow is obtained only along the axis of symmetry in a four-roll geometry or a filament-stretching rheometer. We can reproduce flow conditions very similar to extensional flow near the axis of symmetry by exponential-stretching flow; we do this by adding the right amounts of fluid along the length of the flow in our simulations. The fluid particles added along the length of the tube are the same fluid particles which exit the channel due to the flow; thus mass conservation is maintained in our model by default. We also suggest a scheme for possible realization of exponential-stretching flow in experiments. To establish our method as a useful tool to study various soft matter systems in extensional flow, we embed (i) spherical colloids with excluded volume interactions (modeled by the Weeks-Chandler potential) as well as (ii) a bead-spring model of star polymers in the fluid to study their responses to the exponential-stretched flow and show that the responses of macromolecules in the two flows are very similar. We demonstrate that the variation of number density of the suspended colloids along the direction of flow is in tune with our expectations. We also conclude from our study of the deformation of star polymers with different numbers of arms f that the critical flow gradient ε

  15. Multi-Scale Coupling Between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media

    KAUST Repository

    Saad, Ahmed Mohamed

    2016-06-01

    In this work, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell centered finite difference method with non-uniform rectangular mesh were used to discretize the simulation domain and solve the governing equations. To speed up the MC simulations, we implemented a recently developed scheme that quickly generates MC Markov chains out of pre-computed ones, based on the reweighting and reconstruction algorithm. This method astonishingly reduces the required computational times by MC simulations from hours to seconds. To demonstrate the strength of the proposed coupling in terms of computational time efficiency and numerical accuracy in fluid properties, various numerical experiments covering different compressible single-phase flow scenarios were conducted. The novelty in the introduced scheme is in allowing an efficient coupling of the molecular scale and the Darcy\\'s one in reservoir simulators. This leads to an accurate description of thermodynamic behavior of the simulated reservoir fluids; consequently enhancing the confidence in the flow predictions in porous media.

  16. Deductive multiscale simulation using order parameters

    Science.gov (United States)

    Ortoleva, Peter J.

    2017-05-16

    Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method may include (i) constructing a set of order parameters that model one or more structural characteristics of a macromolecule, (ii) simulating an ensemble of atomistic configurations for the macromolecule using instantaneous values of the set of order parameters, (iii) simulating thermal-average forces and diffusivities for the ensemble of atomistic configurations, and (iv) evolving the set of order parameters via Langevin dynamics using the thermal-average forces and diffusivities.

  17. The nonlinear Galerkin method: A multi-scale method applied to the simulation of homogeneous turbulent flows

    Science.gov (United States)

    Debussche, A.; Dubois, T.; Temam, R.

    1993-01-01

    Using results of Direct Numerical Simulation (DNS) in the case of two-dimensional homogeneous isotropic flows, the behavior of the small and large scales of Kolmogorov like flows at moderate Reynolds numbers are first analyzed in detail. Several estimates on the time variations of the small eddies and the nonlinear interaction terms were derived; those terms play the role of the Reynolds stress tensor in the case of LES. Since the time step of a numerical scheme is determined as a function of the energy-containing eddies of the flow, the variations of the small scales and of the nonlinear interaction terms over one iteration can become negligible by comparison with the accuracy of the computation. Based on this remark, a multilevel scheme which treats differently the small and the large eddies was proposed. Using mathematical developments, estimates of all the parameters involved in the algorithm, which then becomes a completely self-adaptive procedure were derived. Finally, realistic simulations of (Kolmorov like) flows over several eddy-turnover times were performed. The results are analyzed in detail and a parametric study of the nonlinear Galerkin method is performed.

  18. Parallel multiscale simulations of a brain aneurysm

    Energy Technology Data Exchange (ETDEWEB)

    Grinberg, Leopold [Division of Applied Mathematics, Brown University, Providence, RI 02912 (United States); Fedosov, Dmitry A. [Institute of Complex Systems and Institute for Advanced Simulation, Forschungszentrum Jülich, Jülich 52425 (Germany); Karniadakis, George Em, E-mail: george_karniadakis@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI 02912 (United States)

    2013-07-01

    Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multiscale simulations of platelet depositions on the wall of a brain aneurysm. The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier–Stokes solver NεκTαr. The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers (NεκTαr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300 K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in

  19. Parallel multiscale simulations of a brain aneurysm

    International Nuclear Information System (INIS)

    Grinberg, Leopold; Fedosov, Dmitry A.; Karniadakis, George Em

    2013-01-01

    Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multiscale simulations of platelet depositions on the wall of a brain aneurysm. The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier–Stokes solver NεκTαr. The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers (NεκTαr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300 K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in

  20. Novel patch modelling method for efficient simulation and prediction uncertainty analysis of multi-scale groundwater flow and transport processes

    Science.gov (United States)

    Sreekanth, J.; Moore, Catherine

    2018-04-01

    The application of global sensitivity and uncertainty analysis techniques to groundwater models of deep sedimentary basins are typically challenged by large computational burdens combined with associated numerical stability issues. The highly parameterized approaches required for exploring the predictive uncertainty associated with the heterogeneous hydraulic characteristics of multiple aquifers and aquitards in these sedimentary basins exacerbate these issues. A novel Patch Modelling Methodology is proposed for improving the computational feasibility of stochastic modelling analysis of large-scale and complex groundwater models. The method incorporates a nested groundwater modelling framework that enables efficient simulation of groundwater flow and transport across multiple spatial and temporal scales. The method also allows different processes to be simulated within different model scales. Existing nested model methodologies are extended by employing 'joining predictions' for extrapolating prediction-salient information from one model scale to the next. This establishes a feedback mechanism supporting the transfer of information from child models to parent models as well as parent models to child models in a computationally efficient manner. This feedback mechanism is simple and flexible and ensures that while the salient small scale features influencing larger scale prediction are transferred back to the larger scale, this does not require the live coupling of models. This method allows the modelling of multiple groundwater flow and transport processes using separate groundwater models that are built for the appropriate spatial and temporal scales, within a stochastic framework, while also removing the computational burden associated with live model coupling. The utility of the method is demonstrated by application to an actual large scale aquifer injection scheme in Australia.

  1. All-Particle Multiscale Computation of Hypersonic Rarefied Flow

    Science.gov (United States)

    Jun, E.; Burt, J. M.; Boyd, I. D.

    2011-05-01

    This study examines a new hybrid particle scheme used as an alternative means of multiscale flow simulation. The hybrid particle scheme employs the direct simulation Monte Carlo (DSMC) method in rarefied flow regions and the low diffusion (LD) particle method in continuum flow regions. The numerical procedures of the low diffusion particle method are implemented within an existing DSMC algorithm. The performance of the LD-DSMC approach is assessed by studying Mach 10 nitrogen flow over a sphere with a global Knudsen number of 0.002. The hybrid scheme results show good overall agreement with results from standard DSMC and CFD computation. Subcell procedures are utilized to improve computational efficiency and reduce sensitivity to DSMC cell size in the hybrid scheme. This makes it possible to perform the LD-DSMC simulation on a much coarser mesh that leads to a significant reduction in computation time.

  2. Numerical Simulations of a Multiscale Model of Stratified Langmuir Circulation

    Science.gov (United States)

    Malecha, Ziemowit; Chini, Gregory; Julien, Keith

    2012-11-01

    Langmuir circulation (LC), a prominent form of wind and surface-wave driven shear turbulence in the ocean surface boundary layer (BL), is commonly modeled using the Craik-Leibovich (CL) equations, a phase-averaged variant of the Navier-Stokes (NS) equations. Although surface-wave filtering renders the CL equations more amenable to simulation than are the instantaneous NS equations, simulations in wide domains, hundreds of times the BL depth, currently earn the ``grand challenge'' designation. To facilitate simulations of LC in such spatially-extended domains, we have derived multiscale CL equations by exploiting the scale separation between submesoscale and BL flows in the upper ocean. The numerical algorithm for simulating this multiscale model resembles super-parameterization schemes used in meteorology, but retains a firm mathematical basis. We have validated our algorithm and here use it to perform multiscale simulations of the interaction between LC and upper ocean density stratification. ZMM, GPC, KJ gratefully acknowledge funding from NSF CMG Award 0934827.

  3. Multiscale Currents Observed by MMS in the Flow Braking Region

    Science.gov (United States)

    Nakamura, Rumi; Varsani, Ali; Genestreti, Kevin J.; Le Contel, Olivier; Nakamura, Takuma; Baumjohann, Wolfgang; Nagai, Tsugunobu; Artemyev, Anton; Birn, Joachim; Sergeev, Victor A.; Apatenkov, Sergey; Ergun, Robert E.; Fuselier, Stephen A.; Gershman, Daniel J.; Giles, Barbara J.; Khotyaintsev, Yuri V.; Lindqvist, Per-Arne; Magnes, Werner; Mauk, Barry; Petrukovich, Anatoli; Russell, Christopher T.; Stawarz, Julia; Strangeway, Robert J.; Anderson, Brian; Burch, James L.; Bromund, Ken R.; Cohen, Ian; Fischer, David; Jaynes, Allison; Kepko, Laurence; Le, Guan; Plaschke, Ferdinand; Reeves, Geoff; Singer, Howard J.; Slavin, James A.; Torbert, Roy B.; Turner, Drew L.

    2018-02-01

    We present characteristics of current layers in the off-equatorial near-Earth plasma sheet boundary observed with high time-resolution measurements from the Magnetospheric Multiscale mission during an intense substorm associated with multiple dipolarizations. The four Magnetospheric Multiscale spacecraft, separated by distances of about 50 km, were located in the southern hemisphere in the dusk portion of a substorm current wedge. They observed fast flow disturbances (up to about 500 km/s), most intense in the dawn-dusk direction. Field-aligned currents were observed initially within the expanding plasma sheet, where the flow and field disturbances showed the distinct pattern expected in the braking region of localized flows. Subsequently, intense thin field-aligned current layers were detected at the inner boundary of equatorward moving flux tubes together with Earthward streaming hot ions. Intense Hall current layers were found adjacent to the field-aligned currents. In particular, we found a Hall current structure in the vicinity of the Earthward streaming ion jet that consisted of mixed ion components, that is, hot unmagnetized ions, cold E × B drifting ions, and magnetized electrons. Our observations show that both the near-Earth plasma jet diversion and the thin Hall current layers formed around the reconnection jet boundary are the sites where diversion of the perpendicular currents take place that contribute to the observed field-aligned current pattern as predicted by simulations of reconnection jets. Hence, multiscale structure of flow braking is preserved in the field-aligned currents in the off-equatorial plasma sheet and is also translated to ionosphere to become a part of the substorm field-aligned current system.

  4. Long-term Stable Conservative Multiscale Methods for Vortex Flows

    Science.gov (United States)

    2017-10-31

    Computing Department, Florida State (January 2016) - L. Rebholz, SIAM Southeast 2016, Special session on Recent advances in fluid flow and...Multiscale Methods for Vortex Flows (x) Material has been given an OPSEC review and it has been determined to be non sensitive and, except for...distribution is unlimited. UU UU UU UU 31-10-2017 1-Aug-2014 31-Jul-2017 Final Report: Long-term Stable Conservative Multiscale Methods for Vortex Flows

  5. Multiscale Adapted Time-Splitting Technique for Nonisothermal Two-Phase Flow and Nanoparticles Transport in Heterogenous Porous Media

    KAUST Repository

    El-Amin, Mohamed F.; Kou, Jisheng; Sun, Shuyu

    2017-01-01

    This paper is devoted to study the problem of nonisothermal two-phase flow with nanoparticles transport in heterogenous porous media, numerically. For this purpose, we introduce a multiscale adapted time-splitting technique to simulate the problem

  6. Multiscale simulation approach for battery production systems

    CERN Document Server

    Schönemann, Malte

    2017-01-01

    Addressing the challenge of improving battery quality while reducing high costs and environmental impacts of the production, this book presents a multiscale simulation approach for battery production systems along with a software environment and an application procedure. Battery systems are among the most important technologies of the 21st century since they are enablers for the market success of electric vehicles and stationary energy storage solutions. However, the performance of batteries so far has limited possible applications. Addressing this challenge requires an interdisciplinary understanding of dynamic cause-effect relationships between processes, equipment, materials, and environmental conditions. The approach in this book supports the integrated evaluation of improvement measures and is usable for different planning horizons. It is applied to an exemplary battery cell production and module assembly in order to demonstrate the effectiveness and potential benefits of the simulation.

  7. Hierarchical multiscale modeling for flows in fractured media using generalized multiscale finite element method

    KAUST Repository

    Efendiev, Yalchin R.

    2015-06-05

    In this paper, we develop a multiscale finite element method for solving flows in fractured media. Our approach is based on generalized multiscale finite element method (GMsFEM), where we represent the fracture effects on a coarse grid via multiscale basis functions. These multiscale basis functions are constructed in the offline stage via local spectral problems following GMsFEM. To represent the fractures on the fine grid, we consider two approaches (1) discrete fracture model (DFM) (2) embedded fracture model (EFM) and their combination. In DFM, the fractures are resolved via the fine grid, while in EFM the fracture and the fine grid block interaction is represented as a source term. In the proposed multiscale method, additional multiscale basis functions are used to represent the long fractures, while short-size fractures are collectively represented by a single basis functions. The procedure is automatically done via local spectral problems. In this regard, our approach shares common concepts with several approaches proposed in the literature as we discuss. We would like to emphasize that our goal is not to compare DFM with EFM, but rather to develop GMsFEM framework which uses these (DFM or EFM) fine-grid discretization techniques. Numerical results are presented, where we demonstrate how one can adaptively add basis functions in the regions of interest based on error indicators. We also discuss the use of randomized snapshots (Calo et al. Randomized oversampling for generalized multiscale finite element methods, 2014), which reduces the offline computational cost.

  8. A Generalized Hybrid Multiscale Modeling Approach for Flow and Reactive Transport in Porous Media

    Science.gov (United States)

    Yang, X.; Meng, X.; Tang, Y. H.; Guo, Z.; Karniadakis, G. E.

    2017-12-01

    Using emerging understanding of biological and environmental processes at fundamental scales to advance predictions of the larger system behavior requires the development of multiscale approaches, and there is strong interest in coupling models at different scales together in a hybrid multiscale simulation framework. A limited number of hybrid multiscale simulation methods have been developed for subsurface applications, mostly using application-specific approaches for model coupling. The proposed generalized hybrid multiscale approach is designed with minimal intrusiveness to the at-scale simulators (pre-selected) and provides a set of lightweight C++ scripts to manage a complex multiscale workflow utilizing a concurrent coupling approach. The workflow includes at-scale simulators (using the lattice-Boltzmann method, LBM, at the pore and Darcy scale, respectively), scripts for boundary treatment (coupling and kriging), and a multiscale universal interface (MUI) for data exchange. The current study aims to apply the generalized hybrid multiscale modeling approach to couple pore- and Darcy-scale models for flow and mixing-controlled reaction with precipitation/dissolution in heterogeneous porous media. The model domain is packed heterogeneously that the mixing front geometry is more complex and not known a priori. To address those challenges, the generalized hybrid multiscale modeling approach is further developed to 1) adaptively define the locations of pore-scale subdomains, 2) provide a suite of physical boundary coupling schemes and 3) consider the dynamic change of the pore structures due to mineral precipitation/dissolution. The results are validated and evaluated by comparing with single-scale simulations in terms of velocities, reactive concentrations and computing cost.

  9. Fast spot-based multiscale simulations of granular drainage

    Energy Technology Data Exchange (ETDEWEB)

    Rycroft, Chris H.; Wong, Yee Lok; Bazant, Martin Z.

    2009-05-22

    We develop a multiscale simulation method for dense granular drainage, based on the recently proposed spot model, where the particle packing flows by local collective displacements in response to diffusing"spots'" of interstitial free volume. By comparing with discrete-element method (DEM) simulations of 55,000 spheres in a rectangular silo, we show that the spot simulation is able to approximately capture many features of drainage, such as packing statistics, particle mixing, and flow profiles. The spot simulation runs two to three orders of magnitude faster than DEM, making it an appropriate method for real-time control or optimization. We demonstrateextensions for modeling particle heaping and avalanching at the free surface, and for simulating the boundary layers of slower flow near walls. We show that the spot simulations are robust and flexible, by demonstrating that they can be used in both event-driven and fixed timestep approaches, and showing that the elastic relaxation step used in the model can be applied much less frequently and still create good results.

  10. 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

  11. Multiscale time-splitting strategy for multiscale multiphysics processes of two-phase flow in fractured media

    KAUST Repository

    Sun, S.; Kou, J.; Yu, B.

    2011-01-01

    The temporal discretization scheme is one important ingredient of efficient simulator for two-phase flow in the fractured porous media. The application of single-scale temporal scheme is restricted by the rapid changes of the pressure and saturation in the fractured system with capillarity. In this paper, we propose a multi-scale time splitting strategy to simulate multi-scale multi-physics processes of two-phase flow in fractured porous media. We use the multi-scale time schemes for both the pressure and saturation equations; that is, a large time-step size is employed for the matrix domain, along with a small time-step size being applied in the fractures. The total time interval is partitioned into four temporal levels: the first level is used for the pressure in the entire domain, the second level matching rapid changes of the pressure in the fractures, the third level treating the response gap between the pressure and the saturation, and the fourth level applied for the saturation in the fractures. This method can reduce the computational cost arisen from the implicit solution of the pressure equation. Numerical examples are provided to demonstrate the efficiency of the proposed method.

  12. Multi-Scale Simulation of High Energy Density Ionic Liquids

    National Research Council Canada - National Science Library

    Voth, Gregory A

    2007-01-01

    The focus of this AFOSR project was the molecular dynamics (MD) simulation of ionic liquid structure, dynamics, and interfacial properties, as well as multi-scale descriptions of these novel liquids (e.g...

  13. Multiscale modeling and simulation of microtubule-motor-protein assemblies

    Science.gov (United States)

    Gao, Tong; Blackwell, Robert; Glaser, Matthew A.; Betterton, M. D.; Shelley, Michael J.

    2015-12-01

    Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate-consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation.

  14. Multiscale modeling and simulation of microtubule–motor-protein assemblies

    Science.gov (United States)

    Gao, Tong; Blackwell, Robert; Glaser, Matthew A.; Betterton, M. D.; Shelley, Michael J.

    2016-01-01

    Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate–consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation. PMID:26764729

  15. Multiscale modeling and simulation of microtubule-motor-protein assemblies.

    Science.gov (United States)

    Gao, Tong; Blackwell, Robert; Glaser, Matthew A; Betterton, M D; Shelley, Michael J

    2015-01-01

    Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate-consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation.

  16. Fast Multiscale Reservoir Simulations using POD-DEIM Model Reduction

    KAUST Repository

    Ghasemi, Mohammadreza

    2015-02-23

    In this paper, we present a global-local model reduction for fast multiscale reservoir simulations in highly heterogeneous porous media with applications to optimization and history matching. Our proposed approach identifies a low dimensional structure of the solution space. We introduce an auxiliary variable (the velocity field) in our model reduction that allows achieving a high degree of model reduction. The latter is due to the fact that the velocity field is conservative for any low-order reduced model in our framework. Because a typical global model reduction based on POD is a Galerkin finite element method, and thus it can not guarantee local mass conservation. This can be observed in numerical simulations that use finite volume based approaches. Discrete Empirical Interpolation Method (DEIM) is used to approximate the nonlinear functions of fine-grid functions in Newton iterations. This approach allows achieving the computational cost that is independent of the fine grid dimension. POD snapshots are inexpensively computed using local model reduction techniques based on Generalized Multiscale Finite Element Method (GMsFEM) which provides (1) a hierarchical approximation of snapshot vectors (2) adaptive computations by using coarse grids (3) inexpensive global POD operations in a small dimensional spaces on a coarse grid. By balancing the errors of the global and local reduced-order models, our new methodology can provide an error bound in simulations. Our numerical results, utilizing a two-phase immiscible flow, show a substantial speed-up and we compare our results to the standard POD-DEIM in finite volume setup.

  17. Multiscale simulation of molecular processes in cellular environments.

    Science.gov (United States)

    Chiricotto, Mara; Sterpone, Fabio; Derreumaux, Philippe; Melchionna, Simone

    2016-11-13

    We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

  18. Multiscale Finite Element Methods for Flows on Rough Surfaces

    KAUST Repository

    Efendiev, Yalchin

    2013-01-01

    In this paper, we present the Multiscale Finite Element Method (MsFEM) for problems on rough heterogeneous surfaces. We consider the diffusion equation on oscillatory surfaces. Our objective is to represent small-scale features of the solution via multiscale basis functions described on a coarse grid. This problem arises in many applications where processes occur on surfaces or thin layers. We present a unified multiscale finite element framework that entails the use of transformations that map the reference surface to the deformed surface. The main ingredients of MsFEM are (1) the construction of multiscale basis functions and (2) a global coupling of these basis functions. For the construction of multiscale basis functions, our approach uses the transformation of the reference surface to a deformed surface. On the deformed surface, multiscale basis functions are defined where reduced (1D) problems are solved along the edges of coarse-grid blocks to calculate nodalmultiscale basis functions. Furthermore, these basis functions are transformed back to the reference configuration. We discuss the use of appropriate transformation operators that improve the accuracy of the method. The method has an optimal convergence if the transformed surface is smooth and the image of the coarse partition in the reference configuration forms a quasiuniform partition. In this paper, we consider such transformations based on harmonic coordinates (following H. Owhadi and L. Zhang [Comm. Pure and Applied Math., LX(2007), pp. 675-723]) and discuss gridding issues in the reference configuration. Numerical results are presented where we compare the MsFEM when two types of deformations are used formultiscale basis construction. The first deformation employs local information and the second deformation employs a global information. Our numerical results showthat one can improve the accuracy of the simulations when a global information is used. © 2013 Global-Science Press.

  19. Fast 2D Simulation of Superconductors: a Multiscale Approach

    DEFF Research Database (Denmark)

    Rodriguez Zermeno, Victor Manuel; Sørensen, Mads Peter; Pedersen, Niels Falsig

    2009-01-01

    This work presents a method to calculate AC losses in thin conductors such as the commercially available second generation superconducting wires through a multiscale meshing technique. The main idea is to use large aspect ratio elements to accurately simulate thin material layers. For a single thin...

  20. A New Multiscale Technique for Time-Accurate Geophysics Simulations

    Science.gov (United States)

    Omelchenko, Y. A.; Karimabadi, H.

    2006-12-01

    Large-scale geophysics systems are frequently described by multiscale reactive flow models (e.g., wildfire and climate models, multiphase flows in porous rocks, etc.). Accurate and robust simulations of such systems by traditional time-stepping techniques face a formidable computational challenge. Explicit time integration suffers from global (CFL and accuracy) timestep restrictions due to inhomogeneous convective and diffusion processes, as well as closely coupled physical and chemical reactions. Application of adaptive mesh refinement (AMR) to such systems may not be always sufficient since its success critically depends on a careful choice of domain refinement strategy. On the other hand, implicit and timestep-splitting integrations may result in a considerable loss of accuracy when fast transients in the solution become important. To address this issue, we developed an alternative explicit approach to time-accurate integration of such systems: Discrete-Event Simulation (DES). DES enables asynchronous computation by automatically adjusting the CPU resources in accordance with local timescales. This is done by encapsulating flux- conservative updates of numerical variables in the form of events, whose execution and synchronization is explicitly controlled by imposing accuracy and causality constraints. As a result, at each time step DES self- adaptively updates only a fraction of the global system state, which eliminates unnecessary computation of inactive elements. DES can be naturally combined with various mesh generation techniques. The event-driven paradigm results in robust and fast simulation codes, which can be efficiently parallelized via a new preemptive event processing (PEP) technique. We discuss applications of this novel technology to time-dependent diffusion-advection-reaction and CFD models representative of various geophysics applications.

  1. A multi-scale network method for two-phase flow in porous media

    Energy Technology Data Exchange (ETDEWEB)

    Khayrat, Karim, E-mail: khayratk@ifd.mavt.ethz.ch; Jenny, Patrick

    2017-08-01

    Pore-network models of porous media are useful in the study of pore-scale flow in porous media. In order to extract macroscopic properties from flow simulations in pore-networks, it is crucial the networks are large enough to be considered representative elementary volumes. However, existing two-phase network flow solvers are limited to relatively small domains. For this purpose, a multi-scale pore-network (MSPN) method, which takes into account flow-rate effects and can simulate larger domains compared to existing methods, was developed. In our solution algorithm, a large pore network is partitioned into several smaller sub-networks. The algorithm to advance the fluid interfaces within each subnetwork consists of three steps. First, a global pressure problem on the network is solved approximately using the multiscale finite volume (MSFV) method. Next, the fluxes across the subnetworks are computed. Lastly, using fluxes as boundary conditions, a dynamic two-phase flow solver is used to advance the solution in time. Simulation results of drainage scenarios at different capillary numbers and unfavourable viscosity ratios are presented and used to validate the MSPN method against solutions obtained by an existing dynamic network flow solver.

  2. A multi-scale network method for two-phase flow in porous media

    International Nuclear Information System (INIS)

    Khayrat, Karim; Jenny, Patrick

    2017-01-01

    Pore-network models of porous media are useful in the study of pore-scale flow in porous media. In order to extract macroscopic properties from flow simulations in pore-networks, it is crucial the networks are large enough to be considered representative elementary volumes. However, existing two-phase network flow solvers are limited to relatively small domains. For this purpose, a multi-scale pore-network (MSPN) method, which takes into account flow-rate effects and can simulate larger domains compared to existing methods, was developed. In our solution algorithm, a large pore network is partitioned into several smaller sub-networks. The algorithm to advance the fluid interfaces within each subnetwork consists of three steps. First, a global pressure problem on the network is solved approximately using the multiscale finite volume (MSFV) method. Next, the fluxes across the subnetworks are computed. Lastly, using fluxes as boundary conditions, a dynamic two-phase flow solver is used to advance the solution in time. Simulation results of drainage scenarios at different capillary numbers and unfavourable viscosity ratios are presented and used to validate the MSPN method against solutions obtained by an existing dynamic network flow solver.

  3. Multiscale Modeling of Multiphase Fluid Flow

    Science.gov (United States)

    2016-08-01

    was compared to the original equilibrium volume of the neat solvent as a measure of the solubility of carbon dioxide and ammonia in pure water and...temperature and two-temperature models has been used, in which either local thermal equilibrium ( LTE ) between PCM and foams was assumed, or the...solved in the simulations. 6.2.2 Direct Numerical Simulation of PCM in Foam Without the need for extra ad hoc assumptions such as LTE , direct

  4. A multiscale method for modeling high-aspect-ratio micro/nano flows

    Science.gov (United States)

    Lockerby, Duncan; Borg, Matthew; Reese, Jason

    2012-11-01

    In this paper we present a new multiscale scheme for simulating micro/nano flows of high aspect ratio in the flow direction, e.g. within long ducts, tubes, or channels, of varying section. The scheme consists of applying a simple hydrodynamic description over the entire domain, and allocating micro sub-domains in very small ``slices'' of the channel. Every micro element is a molecular dynamics simulation (or other appropriate model, e.g., a direct simulation Monte Carlo method for micro-channel gas flows) over the local height of the channel/tube. The number of micro elements as well as their streamwise position is chosen to resolve the geometrical features of the macro channel. While there is no direct communication between individual micro elements, coupling occurs via an iterative imposition of mass and momentum-flux conservation on the macro scale. The greater the streamwise scale of the geometry, the more significant is the computational speed-up when compared to a full MD simulation. We test our new multiscale method on the case of a converging/diverging nanochannel conveying a simple Lennard-Jones liquid. We validate the results from our simulations by comparing them to a full MD simulation of the same test case. Supported by EPSRC Programme Grant, EP/I011927/1.

  5. Final Technical Report "Multiscale Simulation Algorithms for Biochemical Systems"

    Energy Technology Data Exchange (ETDEWEB)

    Petzold, Linda R.

    2012-10-25

    Biochemical systems are inherently multiscale and stochastic. In microscopic systems formed by living cells, the small numbers of reactant molecules can result in dynamical behavior that is discrete and stochastic rather than continuous and deterministic. An analysis tool that respects these dynamical characteristics is the stochastic simulation algorithm (SSA, Gillespie, 1976), a numerical simulation procedure that is essentially exact for chemical systems that are spatially homogeneous or well stirred. Despite recent improvements, as a procedure that simulates every reaction event, the SSA is necessarily inefficient for most realistic problems. There are two main reasons for this, both arising from the multiscale nature of the underlying problem: (1) stiffness, i.e. the presence of multiple timescales, the fastest of which are stable; and (2) the need to include in the simulation both species that are present in relatively small quantities and should be modeled by a discrete stochastic process, and species that are present in larger quantities and are more efficiently modeled by a deterministic differential equation (or at some scale in between). This project has focused on the development of fast and adaptive algorithms, and the fun- damental theory upon which they must be based, for the multiscale simulation of biochemical systems. Areas addressed by this project include: (1) Theoretical and practical foundations for ac- celerated discrete stochastic simulation (tau-leaping); (2) Dealing with stiffness (fast reactions) in an efficient and well-justified manner in discrete stochastic simulation; (3) Development of adaptive multiscale algorithms for spatially homogeneous discrete stochastic simulation; (4) Development of high-performance SSA algorithms.

  6. Formalizing Knowledge in Multi-Scale Agent-Based Simulations.

    Science.gov (United States)

    Somogyi, Endre; Sluka, James P; Glazier, James A

    2016-10-01

    Multi-scale, agent-based simulations of cellular and tissue biology are increasingly common. These simulations combine and integrate a range of components from different domains. Simulations continuously create, destroy and reorganize constituent elements causing their interactions to dynamically change. For example, the multi-cellular tissue development process coordinates molecular, cellular and tissue scale objects with biochemical, biomechanical, spatial and behavioral processes to form a dynamic network. Different domain specific languages can describe these components in isolation, but cannot describe their interactions. No current programming language is designed to represent in human readable and reusable form the domain specific knowledge contained in these components and interactions. We present a new hybrid programming language paradigm that naturally expresses the complex multi-scale objects and dynamic interactions in a unified way and allows domain knowledge to be captured, searched, formalized, extracted and reused.

  7. The role of zonal flows in the saturation of multi-scale gyrokinetic turbulence

    Energy Technology Data Exchange (ETDEWEB)

    Staebler, G. M.; Candy, J. [General Atomics, San Diego, California 92186 (United States); Howard, N. T. [Oak Ridge Institute for Science Education (ORISE), Oak Ridge, Tennessee 37831 (United States); Holland, C. [University of California San Diego, San Diego, California 92093 (United States)

    2016-06-15

    The 2D spectrum of the saturated electric potential from gyrokinetic turbulence simulations that include both ion and electron scales (multi-scale) in axisymmetric tokamak geometry is analyzed. The paradigm that the turbulence is saturated when the zonal (axisymmetic) ExB flow shearing rate competes with linear growth is shown to not apply to the electron scale turbulence. Instead, it is the mixing rate by the zonal ExB velocity spectrum with the turbulent distribution function that competes with linear growth. A model of this mechanism is shown to be able to capture the suppression of electron-scale turbulence by ion-scale turbulence and the threshold for the increase in electron scale turbulence when the ion-scale turbulence is reduced. The model computes the strength of the zonal flow velocity and the saturated potential spectrum from the linear growth rate spectrum. The model for the saturated electric potential spectrum is applied to a quasilinear transport model and shown to accurately reproduce the electron and ion energy fluxes of the non-linear gyrokinetic multi-scale simulations. The zonal flow mixing saturation model is also shown to reproduce the non-linear upshift in the critical temperature gradient caused by zonal flows in ion-scale gyrokinetic simulations.

  8. Multiscale eddy simulation for moist atmospheric convection: Preliminary investigation

    Energy Technology Data Exchange (ETDEWEB)

    Stechmann, Samuel N., E-mail: stechmann@wisc.edu [Department of Mathematics, University of Wisconsin-Madison (United States); Department of Atmospheric and Oceanic Sciences, University of Wisconsin-Madison (United States)

    2014-08-15

    A multiscale computational framework is designed for simulating atmospheric convection and clouds. In this multiscale framework, large eddy simulation (LES) is used to model the coarse scales of 100 m and larger, and a stochastic, one-dimensional turbulence (ODT) model is used to represent the fine scales of 100 m and smaller. Coupled and evolving together, these two components provide a multiscale eddy simulation (MES). Through its fine-scale turbulence and moist thermodynamics, MES allows coarse grid cells to be partially cloudy and to encompass cloudy–clear air mixing on scales down to 1 m; in contrast, in typical LES such fine-scale processes are not represented or are parameterized using bulk deterministic closures. To illustrate MES and investigate its multiscale dynamics, a shallow cumulus cloud field is simulated. The fine-scale variability is seen to take a plausible form, with partially cloudy grid cells prominent near cloud edges and cloud top. From earlier theoretical work, this mixing of cloudy and clear air is believed to have an important impact on buoyancy. However, contrary to expectations based on earlier theoretical studies, the mean statistics of the bulk cloud field are essentially the same in MES and LES; possible reasons for this are discussed, including possible limitations in the present formulation of MES. One difference between LES and MES is seen in the coarse-scale turbulent kinetic energy, which appears to grow slowly in time due to incoherent stochastic fluctuations in the buoyancy. This and other considerations suggest the need for some type of spatial and/or temporal filtering to attenuate undersampling of the stochastic fine-scale processes.

  9. Multiscale eddy simulation for moist atmospheric convection: Preliminary investigation

    International Nuclear Information System (INIS)

    Stechmann, Samuel N.

    2014-01-01

    A multiscale computational framework is designed for simulating atmospheric convection and clouds. In this multiscale framework, large eddy simulation (LES) is used to model the coarse scales of 100 m and larger, and a stochastic, one-dimensional turbulence (ODT) model is used to represent the fine scales of 100 m and smaller. Coupled and evolving together, these two components provide a multiscale eddy simulation (MES). Through its fine-scale turbulence and moist thermodynamics, MES allows coarse grid cells to be partially cloudy and to encompass cloudy–clear air mixing on scales down to 1 m; in contrast, in typical LES such fine-scale processes are not represented or are parameterized using bulk deterministic closures. To illustrate MES and investigate its multiscale dynamics, a shallow cumulus cloud field is simulated. The fine-scale variability is seen to take a plausible form, with partially cloudy grid cells prominent near cloud edges and cloud top. From earlier theoretical work, this mixing of cloudy and clear air is believed to have an important impact on buoyancy. However, contrary to expectations based on earlier theoretical studies, the mean statistics of the bulk cloud field are essentially the same in MES and LES; possible reasons for this are discussed, including possible limitations in the present formulation of MES. One difference between LES and MES is seen in the coarse-scale turbulent kinetic energy, which appears to grow slowly in time due to incoherent stochastic fluctuations in the buoyancy. This and other considerations suggest the need for some type of spatial and/or temporal filtering to attenuate undersampling of the stochastic fine-scale processes

  10. Growth of nitrogen-doped graphene on copper: Multiscale simulations

    Science.gov (United States)

    Gaillard, P.; Schoenhalz, A. L.; Moskovkin, P.; Lucas, S.; Henrard, L.

    2016-02-01

    We used multiscale simulations to model the growth of nitrogen-doped graphene on a copper substrate by chemical vapour deposition (CVD). Our simulations are based on ab-initio calculations of energy barriers for surface diffusion, which are complemented by larger scale Kinetic Monte Carlo (KMC) simulations. Our results indicate that the shape of grown doped graphene flakes depends on the temperature and deposition flux they are submitted during the process, but we found no significant effect of nitrogen doping on this shape. However, we show that nitrogen atoms have a preference for pyridine-like sites compared to graphite-like sites, as observed experimentally.

  11. Multi-scale simulation for homogenization of cement media

    International Nuclear Information System (INIS)

    Abballe, T.

    2011-01-01

    To solve diffusion problems on cement media, two scales must be taken into account: a fine scale, which describes the micrometers wide microstructures present in the media, and a work scale, which is usually a few meters long. Direct numerical simulations are almost impossible because of the huge computational resources (memory, CPU time) required to assess both scales at the same time. To overcome this problem, we present in this thesis multi-scale resolution methods using both Finite Volumes and Finite Elements, along with their efficient implementations. More precisely, we developed a multi-scale simulation tool which uses the SALOME platform to mesh domains and post-process data, and the parallel calculation code MPCube to solve problems. This SALOME/MPCube tool can solve automatically and efficiently multi-scale simulations. Parallel structure of computer clusters can be use to dispatch the more time-consuming tasks. We optimized most functions to account for cement media specificities. We presents numerical experiments on various cement media samples, e.g. mortar and cement paste. From these results, we manage to compute a numerical effective diffusivity of our cement media and to reconstruct a fine scale solution. (author) [fr

  12. Partitioning dynamics of unsaturated flows in fractured porous media: Laboratory studies and three-dimensional multi-scale smoothed particle hydrodynamics simulations of gravity-driven flow in fractures

    Science.gov (United States)

    Kordilla, J.; Bresinsky, L. T.; Shigorina, E.; Noffz, T.; Dentz, M.; Sauter, M.; Tartakovsky, A. M.

    2017-12-01

    Preferential flow dynamics in unsaturated fractures remain a challenging topic on various scales. On pore- and fracture-scales the highly erratic gravity-driven flow dynamics often provoke a strong deviation from classical volume-effective approaches. Against the common notion that flow in fractures (or macropores) can only occur under equilibrium conditions, i.e., if the surrounding porous matrix is fully saturated and capillary pressures are high enough to allow filling of the fracture void space, arrival times suggest the existence of rapid preferential flow along fractures, fracture networks, and fault zones, even if the matrix is not fully saturated. Modeling such flows requires efficient numerical techniques to cover various flow-relevant physics, such as surface tension, static and dynamic contact angles, free-surface (multi-phase) interface dynamics, and formation of singularities. Here we demonstrate the importance of such flow modes on the partitioning dynamics at simple fracture intersections, with a combination of laboratory experiments, analytical solutions and numerical simulations using our newly developed massively parallel smoothed particle hydrodynamics (SPH) code. Flow modes heavily influence the "bypass" behavior of water flowing along a fracture junction. Flows favoring the formation of droplets exhibit a much stronger bypass capacity compared to rivulet flows, where nearly the whole fluid mass is initially stored within the horizontal fracture. This behavior is demonstrated for a multi-inlet laboratory setup where the inlet-specific flow rate is chosen so that either a droplet or rivulet flow persists. The effect of fluid buffering within the horizontal fracture is presented in terms of dimensionless fracture inflow so that characteristic scaling regimes can be recovered. For both cases (rivulets and droplets), flow within the horizontal fracture transitions into a Washburn regime until a critical threshold is reached and the bypass efficiency

  13. The Multiscale Material Point Method for Simulating Transient Responses

    Science.gov (United States)

    Chen, Zhen; Su, Yu-Chen; Zhang, Hetao; Jiang, Shan; Sewell, Thomas

    2015-06-01

    To effectively simulate multiscale transient responses such as impact and penetration without invoking master/slave treatment, the multiscale material point method (Multi-MPM) is being developed in which molecular dynamics at nanoscale and dissipative particle dynamics at mesoscale might be concurrently handled within the framework of the original MPM at microscale (continuum level). The proposed numerical scheme for concurrently linking different scales is described in this paper with simple examples for demonstration. It is shown from the preliminary study that the mapping and re-mapping procedure used in the original MPM could coarse-grain the information at fine scale and that the proposed interfacial scheme could provide a smooth link between different scales. Since the original MPM is an extension from computational fluid dynamics to solid dynamics, the proposed Multi-MPM might also become robust for dealing with multiphase interactions involving failure evolution. This work is supported in part by DTRA and NSFC.

  14. Coupled multiscale simulation and optimization in nanoelectronics

    CERN Document Server

    2015-01-01

    Designing complex integrated circuits relies heavily on mathematical methods and calls for suitable simulation and optimization tools. The current design approach involves simulations and optimizations in different physical domains (device, circuit, thermal, electromagnetic) and in a range of electrical engineering disciplines (logic, timing, power, crosstalk, signal integrity, system functionality). COMSON was a Marie Curie Research Training Network created to meet these new scientific and training challenges by (a) developing new descriptive models that take these mutual dependencies into account, (b) combining these models with existing circuit descriptions in new simulation strategies, and (c) developing new optimization techniques that will accommodate new designs. The book presents the main project results in the fields of PDAE modeling and simulation, model order reduction techniques and optimization, based on merging the know-how of three major European semiconductor companies with the combined expe...

  15. Multiscale Modeling and Simulation of Material Processing

    Science.gov (United States)

    2006-07-01

    challenge is how to develop methods that permit simulation of a process with a fewer number of atoms (for e.g. 106 instead of 1014 atoms in a cube) or...rreula bakgrundmes to ea wih poblms n-here. In dynamic simulations, the mass and momentum volving rapidly varying stress, such as stress field near a...significant, as indicated by numerical examples that will follow. We next summarize the coupling scheme with the aid of flowchart Fig. 8. The material

  16. Airport Network Flow Simulator

    Science.gov (United States)

    1978-10-01

    The Airport Network Flow Simulator is a FORTRAN IV simulation of the flow of air traffic in the nation's 600 commercial airports. It calculates for any group of selected airports: (a) the landing and take-off (Type A) delays; and (b) the gate departu...

  17. Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

    Directory of Open Access Journals (Sweden)

    Helgi Adalsteinsson

    2008-01-01

    Full Text Available Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-level dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.

  18. Comment on "An improved gray Lattice Boltzmann model for simulating fluid flow in multi-scale porous media": Intrinsic links between LBE Brinkman schemes

    Science.gov (United States)

    Ginzburg, Irina

    2016-02-01

    In this Comment on the recent work (Zhu and Ma, 2013) [11] by Zhu and Ma (ZM) we first show that all three local gray Lattice Boltzmann (GLB) schemes in the form (Zhu and Ma, 2013) [11]: GS (Chen and Zhu, 2008; Gao and Sharma, 1994) [1,4], WBS (Walsh et al., 2009) [12] and ZM, fail to get constant Darcy's velocity in series of porous blocks. This inconsistency is because of their incorrect definition of the macroscopic velocity in the presence of the heterogeneous momentum exchange, while the original WBS model (Walsh et al., 2009) [12] does this properly. We improve the GS and ZM schemes for this and other related deficiencies. Second, we show that the ;discontinuous velocity; they recover on the stratified interfaces with their WBS scheme is inherent, in different degrees, to all LBE Brinkman schemes, including ZM scheme. None of them guarantees the stress and the velocity continuity by their implicit interface conditions, even in the frame of the two-relaxation-times (TRT) collision operator where these two properties are assured in stratified Stokes flow, Ginzburg (2007) [5]. Third, the GLB schemes are presented in work (Zhu and Ma, 2013) [11] as the alternative ones to direct, Brinkman-force based (BF) schemes (Freed, 1998; Nie and Martys, 2007) [3,8]. Yet, we show that the BF-TRT scheme (Ginzburg, 2008) [6] gets the solutions of any of the improved GLB schemes for specific, viscosity-dependent choice of its one or two local relaxation rates. This provides the principal difference between the GLB and BF: while the BF may respect the linearity of the Stokes-Brinkman equation rigorously, the GLB-TRT cannot, unless it reduces to the BF via the inverse transform of the relaxation rates. Furthermore, we show that, in limited parameter space, ;gray; schemes may run one another. From the practical point of view, permeability values obtained with the GLB are viscosity-dependent, unlike with the BF. Finally, the GLB shares with the BF a so-called anisotropy (Ginzburg

  19. 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.

  20. Multiscale Simulations of Magnetic Island Coalescence

    Science.gov (United States)

    Dorelli, John C.

    2010-01-01

    We describe a new interactive parallel Adaptive Mesh Refinement (AMR) framework written in the Python programming language. This new framework, PyAMR, hides the details of parallel AMR data structures and algorithms (e.g., domain decomposition, grid partition, and inter-process communication), allowing the user to focus on the development of algorithms for advancing the solution of a systems of partial differential equations on a single uniform mesh. We demonstrate the use of PyAMR by simulating the pairwise coalescence of magnetic islands using the resistive Hall MHD equations. Techniques for coupling different physics models on different levels of the AMR grid hierarchy are discussed.

  1. PSI-BOIL, a building block towards the multi-scale modeling of flow boiling phenomena

    International Nuclear Information System (INIS)

    Niceno, Bojan; Andreani, Michele; Prasser, Horst-Michael

    2008-01-01

    Full text of publication follows: In these work we report the current status of the Swiss project Multi-scale Modeling Analysis (MSMA), jointly financed by PSI and Swissnuclear. The project aims at addressing the multi-scale (down to nano-scale) modelling of convective boiling phenomena, and the development of physically-based closure laws for the physical scales appropriate to the problem considered, to be used within Computational Fluid Dynamics (CFD) codes. The final goal is to construct a new computational tool, called Parallel Simulator of Boiling phenomena (PSI-BOIL) for the direct simulation of processes all the way down to the small-scales of interest and an improved CFD code for the mechanistic prediction of two-phase flow and heat transfer in the fuel rod bundle of a nuclear reactor. An improved understanding of the physics of boiling will be gained from the theoretical work as well as from novel small- and medium scale experiments targeted to assist the development of closure laws. PSI-BOIL is a computer program designed for efficient simulation of turbulent fluid flow and heat transfer phenomena in simple geometries. Turbulence is simulated directly (DNS) and its efficiency plays a vital role in a successful simulation. Having high performance as one of the main prerequisites, PSIBOIL is tailored in such a way to be as efficient a tool as possible, relying on well-established numerical techniques and sacrificing all the features which are not essential for the success of this project and which might slow down the solution procedure. The governing equations are discretized in space with orthogonal staggered finite volume method. Time discretization is performed with projection method, the most obvious a the most widely used choice for DNS. Systems of linearized equation, stemming from the discretization of governing equations, are solved with the Additive Correction Multigrid (ACM). methods. Two distinguished features of PSI-BOIL are the possibility to

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

    Science.gov (United States)

    Trebotich, David

    2006-09-01

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

  3. Integrated multi-scale modelling and simulation of nuclear fuels

    International Nuclear Information System (INIS)

    Valot, C.; Bertolus, M.; Masson, R.; Malerba, L.; Rachid, J.; Besmann, T.; Phillpot, S.; Stan, M.

    2015-01-01

    This chapter aims at discussing the objectives, implementation and integration of multi-scale modelling approaches applied to nuclear fuel materials. We will first show why the multi-scale modelling approach is required, due to the nature of the materials and by the phenomena involved under irradiation. We will then present the multiple facets of multi-scale modelling approach, while giving some recommendations with regard to its application. We will also show that multi-scale modelling must be coupled with appropriate multi-scale experiments and characterisation. Finally, we will demonstrate how multi-scale modelling can contribute to solving technology issues. (authors)

  4. Distributed multiscale computing

    NARCIS (Netherlands)

    Borgdorff, J.

    2014-01-01

    Multiscale models combine knowledge, data, and hypotheses from different scales. Simulating a multiscale model often requires extensive computation. This thesis evaluates distributing these computations, an approach termed distributed multiscale computing (DMC). First, the process of multiscale

  5. A variational multiscale method for particle-cloud tracking in turbomachinery flows

    Science.gov (United States)

    Corsini, A.; Rispoli, F.; Sheard, A. G.; Takizawa, K.; Tezduyar, T. E.; Venturini, P.

    2014-11-01

    We present a computational method for simulation of particle-laden flows in turbomachinery. The method is based on a stabilized finite element fluid mechanics formulation and a finite element particle-cloud tracking method. We focus on induced-draft fans used in process industries to extract exhaust gases in the form of a two-phase fluid with a dispersed solid phase. The particle-laden flow causes material wear on the fan blades, degrading their aerodynamic performance, and therefore accurate simulation of the flow would be essential in reliable computational turbomachinery analysis and design. The turbulent-flow nature of the problem is dealt with a Reynolds-Averaged Navier-Stokes model and Streamline-Upwind/Petrov-Galerkin/Pressure-Stabilizing/Petrov-Galerkin stabilization, the particle-cloud trajectories are calculated based on the flow field and closure models for the turbulence-particle interaction, and one-way dependence is assumed between the flow field and particle dynamics. We propose a closure model utilizing the scale separation feature of the variational multiscale method, and compare that to the closure utilizing the eddy viscosity model. We present computations for axial- and centrifugal-fan configurations, and compare the computed data to those obtained from experiments, analytical approaches, and other computational methods.

  6. MULTISCALE SPARSE APPEARANCE MODELING AND SIMULATION OF PATHOLOGICAL DEFORMATIONS

    Directory of Open Access Journals (Sweden)

    Rami Zewail

    2017-08-01

    Full Text Available Machine learning and statistical modeling techniques has drawn much interest within the medical imaging research community. However, clinically-relevant modeling of anatomical structures continues to be a challenging task. This paper presents a novel method for multiscale sparse appearance modeling in medical images with application to simulation of pathological deformations in X-ray images of human spine. The proposed appearance model benefits from the non-linear approximation power of Contourlets and its ability to capture higher order singularities to achieve a sparse representation while preserving the accuracy of the statistical model. Independent Component Analysis is used to extract statistical independent modes of variations from the sparse Contourlet-based domain. The new model is then used to simulate clinically-relevant pathological deformations in radiographic images.

  7. Reducing the computational requirements for simulating tunnel fires by combining multiscale modelling and multiple processor calculation

    DEFF Research Database (Denmark)

    Vermesi, Izabella; Rein, Guillermo; Colella, Francesco

    2017-01-01

    Multiscale modelling of tunnel fires that uses a coupled 3D (fire area) and 1D (the rest of the tunnel) model is seen as the solution to the numerical problem of the large domains associated with long tunnels. The present study demonstrates the feasibility of the implementation of this method...... in FDS version 6.0, a widely used fire-specific, open source CFD software. Furthermore, it compares the reduction in simulation time given by multiscale modelling with the one given by the use of multiple processor calculation. This was done using a 1200m long tunnel with a rectangular cross......-section as a demonstration case. The multiscale implementation consisted of placing a 30MW fire in the centre of a 400m long 3D domain, along with two 400m long 1D ducts on each side of it, that were again bounded by two nodes each. A fixed volume flow was defined in the upstream duct and the two models were coupled...

  8. Development of porous structure simulator for multi-scale simulation of irregular porous catalysts

    International Nuclear Information System (INIS)

    Koyama, Michihisa; Suzuki, Ai; Sahnoun, Riadh; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.; Miyamoto, Akira

    2008-01-01

    Efficient development of highly functional porous materials, used as catalysts in the automobile industry, demands a meticulous knowledge of the nano-scale interface at the electronic and atomistic scale. However, it is often difficult to correlate the microscopic interfacial interactions with macroscopic characteristics of the materials; for instance, the interaction between a precious metal and its support oxide with long-term sintering properties of the catalyst. Multi-scale computational chemistry approaches can contribute to bridge the gap between micro- and macroscopic characteristics of these materials; however this type of multi-scale simulations has been difficult to apply especially to porous materials. To overcome this problem, we have developed a novel mesoscopic approach based on a porous structure simulator. This simulator can construct automatically irregular porous structures on a computer, enabling simulations with complex meso-scale structures. Moreover, in this work we have developed a new method to simulate long-term sintering properties of metal particles on porous catalysts. Finally, we have applied the method to the simulation of sintering properties of Pt on alumina support. This newly developed method has enabled us to propose a multi-scale simulation approach for porous catalysts

  9. Multiscale Simulation of Gas Film Lubrication During Liquid Droplet Collision

    Science.gov (United States)

    Chen, Xiaodong; Khare, Prashant; Ma, Dongjun; Yang, Vigor

    2012-02-01

    Droplet collision plays an elementary role in dense spray combustion process. When two droplets approach each other, a gas film forms in between. The pressure generated within the film prevents motion of approaching droplets. This fluid mechanics is fluid film lubrication that occurs when opposing bearing surfaces are completely separated by fluid film. The lubrication flow in gas film decides the collision outcome, coalescence or bouncing. Present study focuses on gas film drainage process over a wide range of Weber numbers during equal- and unequal-sized droplet collision. The formulation is based on complete set of conservation equations for both liquid and surrounding gas phases. An improved volume-of-fluid technique, augmented by an adaptive mesh refinement algorithm, is used to track liquid/gas interfaces. A unique thickness-based refinement algorithm based on topology of interfacial flow is developed and implemented to efficiently resolve the multiscale problem. The grid size on interface is up O(10-4) of droplet size with a max resolution of 0.015 μm. An advanced visualization technique using the Ray-tracing methodology is used to gain direct insights to detailed physics. Theories are established by analyzing the characteristics of shape changing and flow evolution.

  10. Structure-Preserving Variational Multiscale Modeling of Turbulent Incompressible Flow with Subgrid Vortices

    Science.gov (United States)

    Evans, John; Coley, Christopher; Aronson, Ryan; Nelson, Corey

    2017-11-01

    In this talk, a large eddy simulation methodology for turbulent incompressible flow will be presented which combines the best features of divergence-conforming discretizations and the residual-based variational multiscale approach to large eddy simulation. In this method, the resolved motion is represented using a divergence-conforming discretization, that is, a discretization that preserves the incompressibility constraint in a pointwise manner, and the unresolved fluid motion is explicitly modeled by subgrid vortices that lie within individual grid cells. The evolution of the subgrid vortices is governed by dynamical model equations driven by the residual of the resolved motion. Consequently, the subgrid vortices appropriately vanish for laminar flow and fully resolved turbulent flow. As the resolved velocity field and subgrid vortices are both divergence-free, the methodology conserves mass in a pointwise sense and admits discrete balance laws for energy, enstrophy, and helicity. Numerical results demonstrate the methodology yields improved results versus state-of-the-art eddy viscosity models in the context of transitional, wall-bounded, and rotational flow when a divergence-conforming B-spline discretization is utilized to represent the resolved motion.

  11. Toward multi-scale simulation of reconnection phenomena in space plasma

    Science.gov (United States)

    Den, M.; Horiuchi, R.; Usami, S.; Tanaka, T.; Ogawa, T.; Ohtani, H.

    2013-12-01

    Magnetic reconnection is considered to play an important role in space phenomena such as substorm in the Earth's magnetosphere. It is well known that magnetic reconnection is controlled by microscopic kinetic mechanism. Frozen-in condition is broken due to particle kinetic effects and collisionless reconnection is triggered when current sheet is compressed as thin as ion kinetic scales under the influence of external driving flow. On the other hand configuration of the magnetic field leading to formation of diffusion region is determined in macroscopic scale and topological change after reconnection is also expressed in macroscopic scale. Thus magnetic reconnection is typical multi-scale phenomenon and microscopic and macroscopic physics are strongly coupled. Recently Horiuchi et al. developed an effective resistivity model based on particle-in-cell (PIC) simulation results obtained in study of collisionless driven reconnection and applied to a global magnetohydrodynamics (MHD) simulation of substorm in the Earth's magnetosphere. They showed reproduction of global behavior in substrom such as dipolarization and flux rope formation by global three dimensional MHD simulation. Usami et al. developed multi-hierarchy simulation model, in which macroscopic and microscopic physics are solved self-consistently and simultaneously. Based on the domain decomposition method, this model consists of three parts: a MHD algorithm for macroscopic global dynamics, a PIC algorithm for microscopic kinetic physics, and an interface algorithm to interlock macro and micro hierarchies. They verified the interface algorithm by simulation of plasma injection flow. In their latest work, this model was applied to collisionless reconnection in an open system and magnetic reconnection was successfully found. In this paper, we describe our approach to clarify multi-scale phenomena and report the current status. Our recent study about extension of the MHD domain to global system is presented. We

  12. Multiscale Data Assimilation for Large-Eddy Simulations

    Science.gov (United States)

    Li, Z.; Cheng, X.; Gustafson, W. I., Jr.; Xiao, H.; Vogelmann, A. M.; Endo, S.; Toto, T.

    2017-12-01

    Large-eddy simulation (LES) is a powerful tool for understanding atmospheric turbulence, boundary layer physics and cloud development, and there is a great need for developing data assimilation methodologies that can constrain LES models. The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility has been developing the capability to routinely generate ensembles of LES. The LES ARM Symbiotic Simulation and Observation (LASSO) project (https://www.arm.gov/capabilities/modeling/lasso) is generating simulations for shallow convection days at the ARM Southern Great Plains site in Oklahoma. One of major objectives of LASSO is to develop the capability to observationally constrain LES using a hierarchy of ARM observations. We have implemented a multiscale data assimilation (MSDA) scheme, which allows data assimilation to be implemented separately for distinct spatial scales, so that the localized observations can be effectively assimilated to constrain the mesoscale fields in the LES area of about 15 km in width. The MSDA analysis is used to produce forcing data that drive LES. With such LES workflow we have examined 13 days with shallow convection selected from the period May-August 2016. We will describe the implementation of MSDA, present LES results, and address challenges and opportunities for applying data assimilation to LES studies.

  13. 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.

  14. SOMAR-LES: A framework for multi-scale modeling of turbulent stratified oceanic flows

    Science.gov (United States)

    Chalamalla, Vamsi K.; Santilli, Edward; Scotti, Alberto; Jalali, Masoud; Sarkar, Sutanu

    2017-12-01

    A new multi-scale modeling technique, SOMAR-LES, is presented in this paper. Localized grid refinement gives SOMAR (the Stratified Ocean Model with Adaptive Resolution) access to small scales of the flow which are normally inaccessible to general circulation models (GCMs). SOMAR-LES drives a LES (Large Eddy Simulation) on SOMAR's finest grids, forced with large scale forcing from the coarser grids. Three-dimensional simulations of internal tide generation, propagation and scattering are performed to demonstrate this multi-scale modeling technique. In the case of internal tide generation at a two-dimensional bathymetry, SOMAR-LES is able to balance the baroclinic energy budget and accurately model turbulence losses at only 10% of the computational cost required by a non-adaptive solver running at SOMAR-LES's fine grid resolution. This relative cost is significantly reduced in situations with intermittent turbulence or where the location of the turbulence is not known a priori because SOMAR-LES does not require persistent, global, high resolution. To illustrate this point, we consider a three-dimensional bathymetry with grids adaptively refined along the tidally generated internal waves to capture remote mixing in regions of wave focusing. The computational cost in this case is found to be nearly 25 times smaller than that of a non-adaptive solver at comparable resolution. In the final test case, we consider the scattering of a mode-1 internal wave at an isolated two-dimensional and three-dimensional topography, and we compare the results with Legg (2014) numerical experiments. We find good agreement with theoretical estimates. SOMAR-LES is less dissipative than the closure scheme employed by Legg (2014) near the bathymetry. Depending on the flow configuration and resolution employed, a reduction of more than an order of magnitude in computational costs is expected, relative to traditional existing solvers.

  15. Multiscale modeling of fluid flow and mass transport

    Science.gov (United States)

    Masuoka, K.; Yamamoto, H.; Bijeljic, B.; Lin, Q.; Blunt, M. J.

    2017-12-01

    In recent years, there are some reports on a simulation of fluid flow in pore spaces of rocks using Navier-Stokes equations. These studies mostly adopt a X-ray CT to create 3-D numerical grids of the pores in micro-scale. However, results may be of low accuracy when the rock has a large pore size distribution, because pores, whose size is smaller than resolution of the X-ray CT may be neglected. We recently found out by tracer tests in a laboratory using a brine saturated Ryukyu limestone and inject fresh water that a decrease of chloride concentration took longer time. This phenomenon can be explained due to weak connectivity of the porous networks. Therefore, it is important to simulate entire pore spaces even those of very small sizes in which diffusion is dominant. We have developed a new methodology for multi-level modeling for pore scale fluid flow in porous media. The approach is to combine pore-scale analysis with Darcy-flow analysis using two types of X-ray CT images in different resolutions. Results of the numerical simulations showed a close match with the experimental results. The proposed methodology is an enhancement for analyzing mass transport and flow phenomena in rocks with complicated pore structure.

  16. A constrained approach to multiscale stochastic simulation of chemically reacting systems

    KAUST Repository

    Cotter, Simon L.; Zygalakis, Konstantinos C.; Kevrekidis, Ioannis G.; Erban, Radek

    2011-01-01

    Stochastic simulation of coupled chemical reactions is often computationally intensive, especially if a chemical system contains reactions occurring on different time scales. In this paper, we introduce a multiscale methodology suitable to address

  17. Multi-scale approach in numerical reservoir simulation; Uma abordagem multiescala na simulacao numerica de reservatorios

    Energy Technology Data Exchange (ETDEWEB)

    Guedes, Solange da Silva

    1998-07-01

    Advances in petroleum reservoir descriptions have provided an amount of data that can not be handled directly during numerical simulations. This detailed geological information must be incorporated into a coarser model during multiphase fluid flow simulations by means of some upscaling technique. the most used approach is the pseudo relative permeabilities and the more widely used is the Kyte and Berry method (1975). In this work, it is proposed a multi-scale computational model for multiphase flow that implicitly treats the upscaling without using pseudo functions. By solving a sequence of local problems on subdomains of the refined scale it is possible to achieve results with a coarser grid without expensive computations of a fine grid model. The main advantage of this new procedure is to treat the upscaling step implicitly in the solution process, overcoming some practical difficulties related the use of traditional pseudo functions. results of bidimensional two phase flow simulations considering homogeneous porous media are presented. Some examples compare the results of this approach and the commercial upscaling program PSEUDO, a module of the reservoir simulation software ECLIPSE. (author)

  18. Multiscale Hy3S: Hybrid stochastic simulation for supercomputers

    Directory of Open Access Journals (Sweden)

    Kaznessis Yiannis N

    2006-02-01

    Full Text Available Abstract Background Stochastic simulation has become a useful tool to both study natural biological systems and design new synthetic ones. By capturing the intrinsic molecular fluctuations of "small" systems, these simulations produce a more accurate picture of single cell dynamics, including interesting phenomena missed by deterministic methods, such as noise-induced oscillations and transitions between stable states. However, the computational cost of the original stochastic simulation algorithm can be high, motivating the use of hybrid stochastic methods. Hybrid stochastic methods partition the system into multiple subsets and describe each subset as a different representation, such as a jump Markov, Poisson, continuous Markov, or deterministic process. By applying valid approximations and self-consistently merging disparate descriptions, a method can be considerably faster, while retaining accuracy. In this paper, we describe Hy3S, a collection of multiscale simulation programs. Results Building on our previous work on developing novel hybrid stochastic algorithms, we have created the Hy3S software package to enable scientists and engineers to both study and design extremely large well-mixed biological systems with many thousands of reactions and chemical species. We have added adaptive stochastic numerical integrators to permit the robust simulation of dynamically stiff biological systems. In addition, Hy3S has many useful features, including embarrassingly parallelized simulations with MPI; special discrete events, such as transcriptional and translation elongation and cell division; mid-simulation perturbations in both the number of molecules of species and reaction kinetic parameters; combinatorial variation of both initial conditions and kinetic parameters to enable sensitivity analysis; use of NetCDF optimized binary format to quickly read and write large datasets; and a simple graphical user interface, written in Matlab, to help users

  19. Multiscale Adapted Time-Splitting Technique for Nonisothermal Two-Phase Flow and Nanoparticles Transport in Heterogenous Porous Media

    KAUST Repository

    El-Amin, Mohamed F.

    2017-05-05

    This paper is devoted to study the problem of nonisothermal two-phase flow with nanoparticles transport in heterogenous porous media, numerically. For this purpose, we introduce a multiscale adapted time-splitting technique to simulate the problem under consideration. The mathematical model consists of equations of pressure, saturation, heat, nanoparticles concentration in the water–phase, deposited nanoparticles concentration on the pore–walls, and entrapped nanoparticles concentration in the pore–throats. We propose a multiscale time splitting IMplicit Pressure Explicit Saturation–IMplicit Temperature Concentration (IMPES-IMTC) scheme to solve the system of governing equations. The time step-size adaptation is achieved by satisfying the stability Courant–Friedrichs–Lewy (CFL<1) condition. Moreover, numerical test of a highly heterogeneous porous medium is provided and the water saturation, the temperature, the nanoparticles concentration, the deposited nanoparticles concentration, and the permeability are presented in graphs.

  20. Numerical simulations and mathematical models of flows in complex geometries

    DEFF Research Database (Denmark)

    Hernandez Garcia, Anier

    The research work of the present thesis was mainly aimed at exploiting one of the strengths of the Lattice Boltzmann methods, namely, the ability to handle complicated geometries to accurately simulate flows in complex geometries. In this thesis, we perform a very detailed theoretical analysis...... and through the Chapman-Enskog multi-scale expansion technique the dependence of the kinetic viscosity on each scheme is investigated. Seeking for optimal numerical schemes to eciently simulate a wide range of complex flows a variant of the finite element, off-lattice Boltzmann method [5], which uses...... the characteristic based integration is also implemented. Using the latter scheme, numerical simulations are conducted in flows of different complexities: flow in a (real) porous network and turbulent flows in ducts with wall irregularities. From the simulations of flows in porous media driven by pressure gradients...

  1. Simulations of ecosystem hydrological processes using a unified multi-scale model

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Xiaofan; Liu, Chongxuan; Fang, Yilin; Hinkle, Ross; Li, Hong-Yi; Bailey, Vanessa; Bond-Lamberty, Ben

    2015-01-01

    This paper presents a unified multi-scale model (UMSM) that we developed to simulate hydrological processes in an ecosystem containing both surface water and groundwater. The UMSM approach modifies the Navier–Stokes equation by adding a Darcy force term to formulate a single set of equations to describe fluid momentum and uses a generalized equation to describe fluid mass balance. The advantage of the approach is that the single set of the equations can describe hydrological processes in both surface water and groundwater where different models are traditionally required to simulate fluid flow. This feature of the UMSM significantly facilitates modelling of hydrological processes in ecosystems, especially at locations where soil/sediment may be frequently inundated and drained in response to precipitation, regional hydrological and climate changes. In this paper, the UMSM was benchmarked using WASH123D, a model commonly used for simulating coupled surface water and groundwater flow. Disney Wilderness Preserve (DWP) site at the Kissimmee, Florida, where active field monitoring and measurements are ongoing to understand hydrological and biogeochemical processes, was then used as an example to illustrate the UMSM modelling approach. The simulations results demonstrated that the DWP site is subject to the frequent changes in soil saturation, the geometry and volume of surface water bodies, and groundwater and surface water exchange. All the hydrological phenomena in surface water and groundwater components including inundation and draining, river bank flow, groundwater table change, soil saturation, hydrological interactions between groundwater and surface water, and the migration of surface water and groundwater interfaces can be simultaneously simulated using the UMSM. Overall, the UMSM offers a cross-scale approach that is particularly suitable to simulate coupled surface and ground water flow in ecosystems with strong surface water and groundwater interactions.

  2. Multi-Scale Initial Conditions For Cosmological Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, Oliver; /KIPAC, Menlo Park; Abel, Tom; /KIPAC, Menlo Park /ZAH, Heidelberg /HITS, Heidelberg

    2011-11-04

    We discuss a new algorithm to generate multi-scale initial conditions with multiple levels of refinements for cosmological 'zoom-in' simulations. The method uses an adaptive convolution of Gaussian white noise with a real-space transfer function kernel together with an adaptive multi-grid Poisson solver to generate displacements and velocities following first- (1LPT) or second-order Lagrangian perturbation theory (2LPT). The new algorithm achieves rms relative errors of the order of 10{sup -4} for displacements and velocities in the refinement region and thus improves in terms of errors by about two orders of magnitude over previous approaches. In addition, errors are localized at coarse-fine boundaries and do not suffer from Fourier-space-induced interference ringing. An optional hybrid multi-grid and Fast Fourier Transform (FFT) based scheme is introduced which has identical Fourier-space behaviour as traditional approaches. Using a suite of re-simulations of a galaxy cluster halo our real-space-based approach is found to reproduce correlation functions, density profiles, key halo properties and subhalo abundances with per cent level accuracy. Finally, we generalize our approach for two-component baryon and dark-matter simulations and demonstrate that the power spectrum evolution is in excellent agreement with linear perturbation theory. For initial baryon density fields, it is suggested to use the local Lagrangian approximation in order to generate a density field for mesh-based codes that is consistent with the Lagrangian perturbation theory instead of the current practice of using the Eulerian linearly scaled densities.

  3. Application of a hybrid multiscale approach to simulate hydrologic and biogeochemical processes in the river-groundwater interaction zone.

    Energy Technology Data Exchange (ETDEWEB)

    Hammond, Glenn Edward; Yang, Xiaofan; Song, Xuehang; Song, Hyun-Seob; Hou, Zhangshuan; Chen, Xingyuan; Liu, Yuanyuan; Scheibe, Tim

    2017-03-01

    The groundwater-surface water interaction zone (GSIZ) plays an important role in riverine and watershed ecosystems as the exchange of waters of variable composition and temperature (hydrologic exchange flows) stimulate microbial activity and associated biogeochemical reactions. Variable temporal and spatial scales of hydrologic exchange flows, heterogeneity of the subsurface environment, and complexity of biogeochemical reaction networks in the GSIZ present challenges to incorporation of fundamental process representations and model parameterization across a range of spatial scales (e.g. from pore-scale to field scale). This paper presents a novel hybrid multiscale simulation approach that couples hydrologic-biogeochemical (HBGC) processes between two distinct length scales of interest.

  4. Fast Multiscale Reservoir Simulations using POD-DEIM Model Reduction

    KAUST Repository

    Ghasemi, Mohammadreza; Yang, Yanfang; Gildin, Eduardo; Efendiev, Yalchin R.; Calo, Victor M.

    2015-01-01

    snapshots are inexpensively computed using local model reduction techniques based on Generalized Multiscale Finite Element Method (GMsFEM) which provides (1) a hierarchical approximation of snapshot vectors (2) adaptive computations by using coarse grids (3

  5. Multilevel Monte Carlo methods using ensemble level mixed MsFEM for two-phase flow and transport simulations

    KAUST Repository

    Efendiev, Yalchin R.; Iliev, Oleg; Kronsbein, C.

    2013-01-01

    In this paper, we propose multilevel Monte Carlo (MLMC) methods that use ensemble level mixed multiscale methods in the simulations of multiphase flow and transport. The contribution of this paper is twofold: (1) a design of ensemble level mixed

  6. A stochastic multiscale framework for modeling flow through random heterogeneous porous media

    International Nuclear Information System (INIS)

    Ganapathysubramanian, B.; Zabaras, N.

    2009-01-01

    Flow through porous media is ubiquitous, occurring from large geological scales down to the microscopic scales. Several critical engineering phenomena like contaminant spread, nuclear waste disposal and oil recovery rely on accurate analysis and prediction of these multiscale phenomena. Such analysis is complicated by inherent uncertainties as well as the limited information available to characterize the system. Any realistic modeling of these transport phenomena has to resolve two key issues: (i) the multi-length scale variations in permeability that these systems exhibit, and (ii) the inherently limited information available to quantify these property variations that necessitates posing these phenomena as stochastic processes. A stochastic variational multiscale formulation is developed to incorporate uncertain multiscale features. A stochastic analogue to a mixed multiscale finite element framework is used to formulate the physical stochastic multiscale process. Recent developments in linear and non-linear model reduction techniques are used to convert the limited information available about the permeability variation into a viable stochastic input model. An adaptive sparse grid collocation strategy is used to efficiently solve the resulting stochastic partial differential equations (SPDEs). The framework is applied to analyze flow through random heterogeneous media when only limited statistics about the permeability variation are given

  7. Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows

    Science.gov (United States)

    Bender, Jason D.

    Understanding hypersonic aerodynamics is important for the design of next-generation aerospace vehicles for space exploration, national security, and other applications. Ground-level experimental studies of hypersonic flows are difficult and expensive; thus, computational science plays a crucial role in this field. Computational fluid dynamics (CFD) simulations of extremely high-speed flows require models of chemical and thermal nonequilibrium processes, such as dissociation of diatomic molecules and vibrational energy relaxation. Current models are outdated and inadequate for advanced applications. We describe a multiscale computational study of gas-phase thermochemical processes in hypersonic flows, starting at the atomic scale and building systematically up to the continuum scale. The project was part of a larger effort centered on collaborations between aerospace scientists and computational chemists. We discuss the construction of potential energy surfaces for the N4, N2O2, and O4 systems, focusing especially on the multi-dimensional fitting problem. A new local fitting method named L-IMLS-G2 is presented and compared with a global fitting method. Then, we describe the theory of the quasiclassical trajectory (QCT) approach for modeling molecular collisions. We explain how we implemented the approach in a new parallel code for high-performance computing platforms. Results from billions of QCT simulations of high-energy N2 + N2, N2 + N, and N2 + O2 collisions are reported and analyzed. Reaction rate constants are calculated and sets of reactive trajectories are characterized at both thermal equilibrium and nonequilibrium conditions. The data shed light on fundamental mechanisms of dissociation and exchange reactions -- and their coupling to internal energy transfer processes -- in thermal environments typical of hypersonic flows. We discuss how the outcomes of this investigation and other related studies lay a rigorous foundation for new macroscopic models for

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

    Directory of Open Access Journals (Sweden)

    Data Iranata

    2010-05-01

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

  9. Multiscale simulations of ligand adsorption and exchange on gold nanoparticles.

    Science.gov (United States)

    Gao, Hui-Min; Liu, Hong; Qian, Hu-Jun; Jiao, Gui-Sheng; Lu, Zhong-Yuan

    2018-01-17

    We have developed a multiscale model that combines first-principles methods with atomistic and mesoscopic simulations to explore the molecular structures and packing density of the ligands present on the gold nanoparticle (AuNP) surface, as well as the adsorption/exchange reaction kinetics of cetyltrimethylammonium bromide (CTAB)/PEG-SH ligands on different facets of gold, namely, Au(111), Au(100), and Au(110). Our model predicts that on clean gold surfaces, CTAB adsorption is diffusion limited. Specifically, CTAB has the preferentially higher adsorption rate and coverage density on Au(100) and Au(110) surfaces, forming a more compact layer with respect to that on the Au(111) surface, which could result in greater growth of gold nanoparticles along the (111) direction. As opposed to CTAB adsorption, the exchange reaction between PEG-SH with CTAB shows no selectivity to different crystal faces, and the reaction process follows Langmuir diffusion kinetics. Kinetic analysis reveals that, in water, the exchange reaction is zeroth order with respect to the concentration of an incoming PEG-SH, indicative of a dissociative exchange mechanism. The observed rate constant decreases exponentially with the PEG-SH chain length, consistent with a diffusion process for the free PEG-SH in water. In particular, we show that the exchange efficiency increases as the chain rigidness and size of the incoming ligand and/or steric bulk of the initial protecting ligand shell are decreased. Our objectives are to provide a model to assess the kinetics and thermodynamics of the adsorption/exchange reaction process, and we expect that these findings will have important implications for routine surface characterization of AuNPs.

  10. Towards Faster FEM Simulation of Thin Film Superconductors: A Multiscale Approach

    DEFF Research Database (Denmark)

    Rodriguez Zermeno, Victor Manuel; Mijatovic, Nenad; Træholt, Chresten

    2011-01-01

    This work presents a method to simulate the electromagnetic properties of superconductors with high aspect ratio such as the commercially available second generation superconducting YBCO tapes. The method is based on a multiscale representation for both thickness and width of the superconducting...... at considerable lower computational time. Several test cases were simulated including transport current, externally applied magnetic field and a combination of both. The results are in good agreement with recently published numerical simulations. The computational time to solve the present multiscale approach...

  11. A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

    International Nuclear Information System (INIS)

    Zheng Zheming; Stephens, Ryan M.; Braatz, Richard D.; Alkire, Richard C.; Petzold, Linda R.

    2008-01-01

    A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient

  12. Towards an integrated multiscale simulation of turbulent clouds on PetaScale computers

    International Nuclear Information System (INIS)

    Wang Lianping; Ayala, Orlando; Parishani, Hossein; Gao, Guang R; Kambhamettu, Chandra; Li Xiaoming; Rossi, Louis; Orozco, Daniel; Torres, Claudio; Grabowski, Wojciech W; Wyszogrodzki, Andrzej A; Piotrowski, Zbigniew

    2011-01-01

    The development of precipitating warm clouds is affected by several effects of small-scale air turbulence including enhancement of droplet-droplet collision rate by turbulence, entrainment and mixing at the cloud edges, and coupling of mechanical and thermal energies at various scales. Large-scale computation is a viable research tool for quantifying these multiscale processes. Specifically, top-down large-eddy simulations (LES) of shallow convective clouds typically resolve scales of turbulent energy-containing eddies while the effects of turbulent cascade toward viscous dissipation are parameterized. Bottom-up hybrid direct numerical simulations (HDNS) of cloud microphysical processes resolve fully the dissipation-range flow scales but only partially the inertial subrange scales. it is desirable to systematically decrease the grid length in LES and increase the domain size in HDNS so that they can be better integrated to address the full range of scales and their coupling. In this paper, we discuss computational issues and physical modeling questions in expanding the ranges of scales realizable in LES and HDNS, and in bridging LES and HDNS. We review our on-going efforts in transforming our simulation codes towards PetaScale computing, in improving physical representations in LES and HDNS, and in developing better methods to analyze and interpret the simulation results.

  13. Multi-scale imaging and elastic simulation of carbonates

    Science.gov (United States)

    Faisal, Titly Farhana; Awedalkarim, Ahmed; Jouini, Mohamed Soufiane; Jouiad, Mustapha; Chevalier, Sylvie; Sassi, Mohamed

    2016-05-01

    for this current unresolved phase is important. In this work we take a multi-scale imaging approach by first extracting a smaller 0.5" core and scanning at approx 13 µm, then further extracting a 5mm diameter core scanned at 5 μm. From this last scale, region of interests (containing unresolved areas) are identified for scanning at higher resolutions using Focalised Ion Beam (FIB/SEM) scanning technique reaching 50 nm resolution. Numerical simulation is run on such a small unresolved section to obtain a better estimate of the effective moduli which is then used as input for simulations performed using CT-images. Results are compared with expeirmental acoustic test moduli obtained also at two scales: 1.5" and 0.5" diameter cores.

  14. From the direct numerical simulation to system codes-perspective for the multi-scale analysis of LWR thermal hydraulics

    International Nuclear Information System (INIS)

    Bestion, D.

    2010-01-01

    A multi-scale analysis of water-cooled reactor thermal hydraulics can be used to take advantage of increased computer power and improved simulation tools, including Direct Numerical Simulation (DNS), Computational Fluid Dynamics (CFD) (in both open and porous mediums), and system thermalhydraulic codes. This paper presents a general strategy for this procedure for various thermalhydraulic scales. A short state of the art is given for each scale, and the role of the scale in the overall multi-scale analysis process is defined. System thermalhydraulic codes will remain a privileged tool for many investigations related to safety. CFD in porous medium is already being frequently used for core thermal hydraulics, either in 3D modules of system codes or in component codes. CFD in open medium allows zooming on some reactor components in specific situations, and may be coupled to the system and component scales. Various modeling approaches exist in the domain from DNS to CFD which may be used to improve the understanding of flow processes, and as a basis for developing more physically based models for macroscopic tools. A few examples are given to illustrate the multi-scale approach. Perspectives for the future are drawn from the present state of the art and directions for future research and development are given

  15. A multiscale numerical algorithm for heat transfer simulation between multidimensional CFD and monodimensional system codes

    Science.gov (United States)

    Chierici, A.; Chirco, L.; Da Vià, R.; Manservisi, S.; Scardovelli, R.

    2017-11-01

    Nowadays the rapidly-increasing computational power allows scientists and engineers to perform numerical simulations of complex systems that can involve many scales and several different physical phenomena. In order to perform such simulations, two main strategies can be adopted: one may develop a new numerical code where all the physical phenomena of interest are modelled or one may couple existing validated codes. With the latter option, the creation of a huge and complex numerical code is avoided but efficient methods for data exchange are required since the performance of the simulation is highly influenced by its coupling techniques. In this work we propose a new algorithm that can be used for volume and/or boundary coupling purposes for both multiscale and multiphysics numerical simulations. The proposed algorithm is used for a multiscale simulation involving several CFD domains and monodimensional loops. We adopt the overlapping domain strategy, so the entire flow domain is simulated with the system code. We correct the system code solution by matching averaged inlet and outlet fields located at the boundaries of the CFD domains that overlap parts of the monodimensional loop. In particular we correct pressure losses and enthalpy values with source-sink terms that are imposed in the system code equations. The 1D-CFD coupling is a defective one since the CFD code requires point-wise values on the coupling interfaces and the system code provides only averaged quantities. In particular we impose, as inlet boundary conditions for the CFD domains, the mass flux and the mean enthalpy that are calculated by the system code. With this method the mass balance is preserved at every time step of the simulation. The coupling between consecutive CFD domains is not a defective one since with the proposed algorithm we can interpolate the field solutions on the boundary interfaces. We use the MED data structure as the base structure where all the field operations are

  16. Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

    Science.gov (United States)

    Kou, Jisheng; Sun, Shuyu

    2016-08-01

    In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng-Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from the microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young-Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young-Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young-Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests

  17. Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

    KAUST Repository

    Kou, Jisheng

    2016-05-10

    In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng-Robinson equation of state). Because of partial miscibility, thermodynamic relations are used to model not only interfacial properties but also bulk properties, including density, composition, pressure, and realistic viscosity. As far as we know, this effort is the first time to use diffuse interface modeling based on equation of state for modeling of multi-component two-phase flow with partial miscibility. In numerical simulation, the key issue is to resolve the high contrast of scales from the microscopic interface composition to macroscale bulk fluid motion since the interface has a nanoscale thickness only. To efficiently solve this challenging problem, we develop a multi-scale simulation method. At the microscopic scale, we deduce a reduced interfacial equation under reasonable assumptions, and then we propose a formulation of capillary pressure, which is consistent with macroscale flow equations. Moreover, we show that Young-Laplace equation is an approximation of this capillarity formulation, and this formulation is also consistent with the concept of Tolman length, which is a correction of Young-Laplace equation. At the macroscopical scale, the interfaces are treated as discontinuous surfaces separating two phases of fluids. Our approach differs from conventional sharp-interface two-phase flow model in that we use the capillary pressure directly instead of a combination of surface tension and Young-Laplace equation because capillarity can be calculated from our proposed capillarity formulation. A compatible condition is also derived for the pressure in flow equations. Furthermore, based on the proposed capillarity formulation, we design an efficient numerical method for directly computing the capillary pressure between two fluids composed of multiple components. Finally, numerical tests

  18. Hopper Flow: Experiments and Simulation

    Science.gov (United States)

    Li, Zhusong; Shattuck, Mark

    2013-03-01

    Jamming and intermittent granular flow are important problems in industry, and the vertical hopper is a canonical example. Clogging of granular hoppers account for significant losses across many industries. We use realistic DEM simulations of gravity driven flow in a hopper to examine flow and jamming of 2D disks and compare with identical companion experiments. We use experimental data to validate simulation parameters and the form of the inter particle force law. We measure and compare flow rate, emptying times, jamming statistics, and flow fields as a function of opening angle and opening size in both experiment and simulations. Suppored by: NSF-CBET-0968013

  19. On a multiscale approach for filter efficiency simulations

    KAUST Repository

    Iliev, Oleg

    2014-07-01

    Filtration in general, and the dead end depth filtration of solid particles out of fluid in particular, is intrinsic multiscale problem. The deposition (capturing of particles) essentially depends on local velocity, on microgeometry (pore scale geometry) of the filtering medium and on the diameter distribution of the particles. The deposited (captured) particles change the microstructure of the porous media what leads to change of permeability. The changed permeability directly influences the velocity field and pressure distribution inside the filter element. To close the loop, we mention that the velocity influences the transport and deposition of particles. In certain cases one can evaluate the filtration efficiency considering only microscale or only macroscale models, but in general an accurate prediction of the filtration efficiency requires multiscale models and algorithms. This paper discusses the single scale and the multiscale models, and presents a fractional time step discretization algorithm for the multiscale problem. The velocity within the filter element is computed at macroscale, and is used as input for the solution of microscale problems at selected locations of the porous medium. The microscale problem is solved with respect to transport and capturing of individual particles, and its solution is postprocessed to provide permeability values for macroscale computations. Results from computational experiments with an oil filter are presented and discussed.

  20. Lagrangian analysis of multiscale particulate flows with the particle finite element method

    Science.gov (United States)

    Oñate, Eugenio; Celigueta, Miguel Angel; Latorre, Salvador; Casas, Guillermo; Rossi, Riccardo; Rojek, Jerzy

    2014-05-01

    We present a Lagrangian numerical technique for the analysis of flows incorporating physical particles of different sizes. The numerical approach is based on the particle finite element method (PFEM) which blends concepts from particle-based techniques and the FEM. The basis of the Lagrangian formulation for particulate flows and the procedure for modelling the motion of small and large particles that are submerged in the fluid are described in detail. The numerical technique for analysis of this type of multiscale particulate flows using a stabilized mixed velocity-pressure formulation and the PFEM is also presented. Examples of application of the PFEM to several particulate flows problems are given.

  1. An Overview of the State of the Art in Atomistic and Multiscale Simulation of Fracture

    Science.gov (United States)

    Saether, Erik; Yamakov, Vesselin; Phillips, Dawn R.; Glaessgen, Edward H.

    2009-01-01

    The emerging field of nanomechanics is providing a new focus in the study of the mechanics of materials, particularly in simulating fundamental atomic mechanisms involved in the initiation and evolution of damage. Simulating fundamental material processes using first principles in physics strongly motivates the formulation of computational multiscale methods to link macroscopic failure to the underlying atomic processes from which all material behavior originates. This report gives an overview of the state of the art in applying concurrent and sequential multiscale methods to analyze damage and failure mechanisms across length scales.

  2. Multiscale correlations in highly resolved Large Eddy Simulations

    Science.gov (United States)

    Biferale, Luca; Buzzicotti, Michele; Linkmann, Moritz

    2017-11-01

    Understanding multiscale turbulent statistics is one of the key challenges for many modern applied and fundamental problems in fluid dynamics. One of the main obstacles is the existence of anomalously strong non Gaussian fluctuations, which become more and more important with increasing Reynolds number. In order to assess the performance of LES models in reproducing these extreme events with reasonable accuracy, it is helpful to further understand the statistical properties of the coupling between the resolved and the subgrid scales. We present analytical and numerical results focussing on the multiscale correlations between the subgrid stress and the resolved velocity field obtained both from LES and filtered DNS data. Furthermore, a comparison is carried out between LES and DNS results concerning the scaling behaviour of higher-order structure functions using both Smagorinsky or self-similar Fourier sub-grid models. ERC AdG Grant No 339032 NewTURB.

  3. Development of a multi-scale simulation model of tube hydroforming for superconducting RF cavities

    Energy Technology Data Exchange (ETDEWEB)

    Kim, H.S. [Department of Materials Science and Engineering, The Ohio State University, Columbus, OH (United States); Sumption, M.D., E-mail: sumption.3@osu.edu [Department of Materials Science and Engineering, The Ohio State University, Columbus, OH (United States); Bong, H.J. [Department of Materials Science and Engineering, The Ohio State University, Columbus, OH (United States); Lim, H. [Sandia National Laboratories, Albuquerque, NM (United States); Collings, E.W. [Department of Materials Science and Engineering, The Ohio State University, Columbus, OH (United States)

    2017-01-02

    This work focuses on finite element modeling of the hydroforming process for niobium tubes intended for use in superconducting radio frequency (SRF) cavities. The hydroforming of tubular samples into SRF-relevant shapes involves the complex geometries and loading conditions which develop during the deformation, as well as anisotropic materials properties. Numerical description of the process entails relatively complex numerical simulations. A crystal plasticity (CP) model was constructed that included the evolution of crystallographic orientation during deformation as well as the anisotropy of tubes in all directions and loading conditions. In this work we demonstrate a multi-scale simulation approach which uses both microscopic CP and macroscopic continuum models. In this approach a CP model (developed and implemented into ABAQUS using UMAT) was used for determining the flow stress curve only under bi-axial loading in order to reduce the computing time. The texture of the materials obtained using orientation imaging microscopy (OIM) and tensile test data were inputs for this model. Continuum FE analysis of tube hydroforming using the obtained constitutive equation from the CP modeling was then performed and compared to the results of hydraulic bulge testing. The results show that high quality predictions of the deformation under hydroforming of Nb tubes can be obtained using CP-FEM based on their known texture and the results of tensile tests. The importance of the CP-FEM based approach is that it reduces the need for hydraulic bulge testing, using a relatively simple computational approach.

  4. Development of a multi-scale simulation model of tube hydroforming for superconducting RF cavities

    International Nuclear Information System (INIS)

    Kim, H.S.; Sumption, M.D.; Bong, H.J.; Lim, H.; Collings, E.W.

    2017-01-01

    This work focuses on finite element modeling of the hydroforming process for niobium tubes intended for use in superconducting radio frequency (SRF) cavities. The hydroforming of tubular samples into SRF-relevant shapes involves the complex geometries and loading conditions which develop during the deformation, as well as anisotropic materials properties. Numerical description of the process entails relatively complex numerical simulations. A crystal plasticity (CP) model was constructed that included the evolution of crystallographic orientation during deformation as well as the anisotropy of tubes in all directions and loading conditions. In this work we demonstrate a multi-scale simulation approach which uses both microscopic CP and macroscopic continuum models. In this approach a CP model (developed and implemented into ABAQUS using UMAT) was used for determining the flow stress curve only under bi-axial loading in order to reduce the computing time. The texture of the materials obtained using orientation imaging microscopy (OIM) and tensile test data were inputs for this model. Continuum FE analysis of tube hydroforming using the obtained constitutive equation from the CP modeling was then performed and compared to the results of hydraulic bulge testing. The results show that high quality predictions of the deformation under hydroforming of Nb tubes can be obtained using CP-FEM based on their known texture and the results of tensile tests. The importance of the CP-FEM based approach is that it reduces the need for hydraulic bulge testing, using a relatively simple computational approach.

  5. Expanded Mixed Multiscale Finite Element Methods and Their Applications for Flows in Porous Media

    KAUST Repository

    Jiang, L.

    2012-01-01

    We develop a family of expanded mixed multiscale finite element methods (MsFEMs) and their hybridizations for second-order elliptic equations. This formulation expands the standard mixed multiscale finite element formulation in the sense that four unknowns (hybrid formulation) are solved simultaneously: pressure, gradient of pressure, velocity, and Lagrange multipliers. We use multiscale basis functions for both the velocity and the gradient of pressure. In the expanded mixed MsFEM framework, we consider both separable and nonseparable spatial scales. Specifically, we analyze the methods in three categories: periodic separable scales, G-convergent separable scales, and a continuum of scales. When there is no scale separation, using some global information can significantly improve the accuracy of the expanded mixed MsFEMs. We present a rigorous convergence analysis of these methods that includes both conforming and nonconforming formulations. Numerical results are presented for various multiscale models of flow in porous media with shale barriers that illustrate the efficacy of the proposed family of expanded mixed MsFEMs. © 2012 Society for Industrial and Applied Mathematics.

  6. Multivariate multiscale complex network analysis of vertical upward oil-water two-phase flow in a small diameter pipe.

    Science.gov (United States)

    Gao, Zhong-Ke; Yang, Yu-Xuan; Zhai, Lu-Sheng; Dang, Wei-Dong; Yu, Jia-Liang; Jin, Ning-De

    2016-02-02

    High water cut and low velocity vertical upward oil-water two-phase flow is a typical complex system with the features of multiscale, unstable and non-homogenous. We first measure local flow information by using distributed conductance sensor and then develop a multivariate multiscale complex network (MMCN) to reveal the dispersed oil-in-water local flow behavior. Specifically, we infer complex networks at different scales from multi-channel measurements for three typical vertical oil-in-water flow patterns. Then we characterize the generated multiscale complex networks in terms of network clustering measure. The results suggest that the clustering coefficient entropy from the MMCN not only allows indicating the oil-in-water flow pattern transition but also enables to probe the dynamical flow behavior governing the transitions of vertical oil-water two-phase flow.

  7. Multiscale Analysis of Foreign Exchange Order Flows and Technical Trading Profitability

    OpenAIRE

    Nikola Gradojevic; Camillo Lento

    2012-01-01

    This paper investigates the multiscale (frequency-dependent) relationship between technical trading profitability and feedback trading effects in the Canada/U.S. dollar foreign exchange market. The results suggest weak evidence that technical trading activities of financial and non-financial customers drive frequent violations of the FX market microstructure assumption that exchange rate movements are driven by order flow. After controlling for transaction costs, we find that the contribution...

  8. Multiscale simulation of protein hydration using the SWINGER dynamical clustering algorithm

    NARCIS (Netherlands)

    Zavadlav, Julija; Marrink, Siewert J; Praprotnik, Matej

    To perform computationally efficient concurrent multiscale simulations of biological macromolecules in solution, where the all-atom (AT) models are coupled to supramolecular coarse-grained (SCG) solvent models, previous studies resorted to a modified AT water models, such as the bundled-SPC models,

  9. Numerical simulation of low Mach number reacting flows

    International Nuclear Information System (INIS)

    Bell, J B; Aspden, A J; Day, M S; Lijewski, M J

    2007-01-01

    Using examples from active research areas in combustion and astrophysics, we demonstrate a computationally efficient numerical approach for simulating multiscale low Mach number reacting flows. The method enables simulations that incorporate an unprecedented range of temporal and spatial scales, while at the same time, allows an extremely high degree of reaction fidelity. Sample applications demonstrate the efficiency of the approach with respect to a traditional time-explicit integration method, and the utility of the methodology for studying the interaction of turbulence with terrestrial and astrophysical flame structures

  10. Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics

    International Nuclear Information System (INIS)

    Yu Xiao-Xiang; Wang Chong-Yu

    2013-01-01

    An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented. By an iterative procedure, the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation. Compared to earlier multiscale methods, the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  11. Multi-scale simulation of droplet-droplet interactions and coalescence

    CSIR Research Space (South Africa)

    Musehane, Ndivhuwo M

    2016-10-01

    Full Text Available Conference on Computational and Applied Mechanics Potchefstroom 3–5 October 2016 Multi-scale simulation of droplet-droplet interactions and coalescence 1,2Ndivhuwo M. Musehane?, 1Oliver F. Oxtoby and 2Daya B. Reddy 1. Aeronautic Systems, Council... topology changes that result when droplets interact. This work endeavours to eliminate the need to use empirical correlations based on phenomenological models by developing a multi-scale model that predicts the outcome of a collision between droplets from...

  12. Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

    Science.gov (United States)

    Vijaykumar, Adithya; Ouldridge, Thomas E.; ten Wolde, Pieter Rein; Bolhuis, Peter G.

    2017-03-01

    The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we extend this multiscale MD-GFRD approach to include the orientational dynamics that is crucial to describe the anisotropic interactions often prevalent in biomolecular systems. We present the novel algorithm focusing on Brownian dynamics only, although the methodology is generic. We illustrate the novel algorithm using a simple patchy particle model. After validation of the algorithm, we discuss its performance. The rotational Brownian dynamics MD-GFRD multiscale method will open up the possibility for large scale simulations of protein signalling networks.

  13. Flow lab.: flow visualization and simulation

    International Nuclear Information System (INIS)

    Park, Chung Kyun; Cho, Won Jin; Hahn, Pil Soo

    2005-01-01

    The experimental setups for flow visualization and processes identification in laboratory scale (so called Flow Lab.) has developed to get ideas and answer fundamental questions of flow and migration in geologic media. The setup was made of a granite block of 50x50cm scale and a transparent acrylate plate. The tracers used in this experiments were tritiated water, anions, and sorbing cations as well as an organic dye, eosine, to visualize migration paths. The migration plumes were taken with a digital camera as a function of time and stored as digital images. A migration model was also developed to describe and identify the transport processes. Computer simulation was carried out not only for the hydraulic behavior such as distributions of pressure and flow vectors in the fracture but also for the migration plume and the elution curves

  14. Anatomy and Physiology of Multiscale Modeling and Simulation in Systems Medicine.

    Science.gov (United States)

    Mizeranschi, Alexandru; Groen, Derek; Borgdorff, Joris; Hoekstra, Alfons G; Chopard, Bastien; Dubitzky, Werner

    2016-01-01

    Systems medicine is the application of systems biology concepts, methods, and tools to medical research and practice. It aims to integrate data and knowledge from different disciplines into biomedical models and simulations for the understanding, prevention, cure, and management of complex diseases. Complex diseases arise from the interactions among disease-influencing factors across multiple levels of biological organization from the environment to molecules. To tackle the enormous challenges posed by complex diseases, we need a modeling and simulation framework capable of capturing and integrating information originating from multiple spatiotemporal and organizational scales. Multiscale modeling and simulation in systems medicine is an emerging methodology and discipline that has already demonstrated its potential in becoming this framework. The aim of this chapter is to present some of the main concepts, requirements, and challenges of multiscale modeling and simulation in systems medicine.

  15. Efficient Integration of Coupled Electrical-chemical Systems in Multiscale Neuronal Simulations

    Directory of Open Access Journals (Sweden)

    Ekaterina Brocke

    2016-09-01

    Full Text Available Multiscale modeling and simulations in neuroscience is gaining scientific attention due to its growing importance and unexplored capabilities. For instance, it can help to acquire better understanding of biological phenomena that have important features at multiple scales of time and space. This includes synaptic plasticity, memory formation and modulation, homeostasis. There are several ways to organize multiscale simulations depending on the scientific problem and the system to be modeled. One of the possibilities is to simulate different components of a multiscale system simultaneously and exchange data when required. The latter may become a challenging task for several reasons. One of them is that the components of a multiscale system usually span different spatial and temporal scales, such that rigorous analysis of possible coupling solutions is required. For certain classes of problems a number of coupling mechanisms have been proposed and successfully used. However, a strict mathematical theory is missing in many cases. Recent work in the field has not so far investigated artifacts that may arise during coupled integration of different approximation methods. Moreover, the coupling of widely used numerical fixed step size solvers may lead to unexpected inefficiency. In this paper we address the question of possible numerical artifacts that can arise during the integration of a coupled system. We develop an efficient strategy to couple the components of a multiscale test system. We introduce an efficient coupling method based on the second-order backward differentiation formula numerical approximation. The method uses an adaptive step size integration with an error estimation proposed by Skelboe (2000. The method shows a significant advantage over conventional fixed step size solvers used for similar problems. We explore different coupling strategies that define the organization of computations between system components. We study the

  16. Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

    Science.gov (United States)

    Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash; hide

    2002-01-01

    A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.

  17. Large-Eddy Simulations of Flows in Complex Terrain

    Science.gov (United States)

    Kosovic, B.; Lundquist, K. A.

    2011-12-01

    Large-eddy simulation as a methodology for numerical simulation of turbulent flows was first developed to study turbulent flows in atmospheric by Lilly (1967). The first LES were carried by Deardorff (1970) who used these simulations to study atmospheric boundary layers. Ever since, LES has been extensively used to study canonical atmospheric boundary layers, in most cases flat plate boundary layers under the assumption of horizontal homogeneity. Carefully designed LES of canonical convective and neutrally stratified and more recently stably stratified atmospheric boundary layers have contributed significantly to development of better understanding of these flows and their parameterizations in large scale models. These simulations were often carried out using codes specifically designed and developed for large-eddy simulations of horizontally homogeneous flows with periodic lateral boundary conditions. Recent developments in multi-scale numerical simulations of atmospheric flows enable numerical weather prediction (NWP) codes such as ARPS (Chow and Street, 2009), COAMPS (Golaz et al., 2009) and Weather Research and Forecasting model, to be used nearly seamlessly across a wide range of atmospheric scales from synoptic down to turbulent scales in atmospheric boundary layers. Before we can with confidence carry out multi-scale simulations of atmospheric flows, NWP codes must be validated for accurate performance in simulating flows over complex or inhomogeneous terrain. We therefore carry out validation of WRF-LES for simulations of flows over complex terrain using data from Askervein Hill (Taylor and Teunissen, 1985, 1987) and METCRAX (Whiteman et al., 2008) field experiments. WRF's nesting capability is employed with a one-way nested inner domain that includes complex terrain representation while the coarser outer nest is used to spin up fully developed atmospheric boundary layer turbulence and thus represent accurately inflow to the inner domain. LES of a

  18. Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations.

    Science.gov (United States)

    Di Staso, G; Clercx, H J H; Succi, S; Toschi, F

    2016-11-13

    Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

  19. Physical multiscale modeling and numerical simulation of electrochemical devices for energy conversion and storage from theory to engineering to practice

    CERN Document Server

    Franco, Alejandro A; Bessler, Wolfgang G

    2015-01-01

    This book reviews the use of innovative physical multiscale modeling methods to deeply understand the electrochemical mechanisms and numerically simulate the structure and properties of electrochemical devices for energy storage and conversion.

  20. Heat structure coupling of CUPID and MARS for the multi-scale simulation of the passive auxiliary feedwater system

    International Nuclear Information System (INIS)

    Kyu Cho, Hyoung; Cho, Yun Je; Yoon, Han Young

    2014-01-01

    Graphical abstract: - Highlights: • PAFS is designed to replace a conventional active auxiliary feedwater system. • Multi-D T/H analysis code, CUPID was coupled with the 1-D system analysis code MARS. • The coupled CUPID and MARS was applied for the multi-scale analysis of the PAFS test facility. • The simulation result showed that the coupled code can reproduce important phenomena in PAFS. - Abstract: For the analysis of transient two-phase flows in nuclear reactor components, a three-dimensional thermal hydraulics code, named CUPID, has been developed. In the present study, the CUPID code was coupled with a system analysis code MARS in order to apply it for the multi-scale thermal-hydraulic analysis of the passive auxiliary feedwater system (PAFS). The PAFS is one of the advanced safety features adopted in the Advanced Power Reactor Plus (APR+), which is intended to completely replace the conventional active auxiliary feedwater system. For verification of the coupling and validation of the coupled code, the PASCAL test facility was simulated, which was constructed with an aim of validating the cooling and operational performance of the PAFS. The two-phase flow phenomena of the steam supply system including the condensation inside the heat exchanger tube were calculated by MARS while the natural circulation and the boil-off in the large water pool that contains the heat exchanger tube were simulated by CUPID. This paper presents the description of the PASCAL facility, the coupling method and the simulation results using the coupled code

  1. Morphology Dependent Flow Stress in Nickel-Based Superalloys in the Multi-Scale Crystal Plasticity Framework

    Directory of Open Access Journals (Sweden)

    Shahriyar Keshavarz

    2017-11-01

    Full Text Available This paper develops a framework to obtain the flow stress of nickel-based superalloys as a function of γ-γ’ morphology. The yield strength is a major factor in the design of these alloys. This work provides additional effects of γ’ morphology in the design scope that has been adopted for the model developed by authors. In general, the two-phase γ-γ’ morphology in nickel-based superalloys can be divided into three variables including γ’ shape, γ’ volume fraction and γ’ size in the sub-grain microstructure. In order to obtain the flow stress, non-Schmid crystal plasticity constitutive models at two length scales are employed and bridged through a homogenized multi-scale framework. The multi-scale framework includes two sub-grain and homogenized grain scales. For the sub-grain scale, a size-dependent, dislocation-density-based finite element model (FEM of the representative volume element (RVE with explicit depiction of the γ-γ’ morphology is developed as a building block for the homogenization. For the next scale, an activation-energy-based crystal plasticity model is developed for the homogenized single crystal of Ni-based superalloys. The constitutive models address the thermo-mechanical behavior of nickel-based superalloys for a large temperature range and include orientation dependencies and tension-compression asymmetry. This homogenized model is used to obtain the morphology dependence on the flow stress in nickel-based superalloys and can significantly expedite crystal plasticity FE simulations in polycrystalline microstructures, as well as higher scale FE models in order to cast and design superalloys.

  2. Simulated shift work in rats perturbs multiscale regulation of locomotor activity

    Science.gov (United States)

    Hsieh, Wan-Hsin; Escobar, Carolina; Yugay, Tatiana; Lo, Men-Tzung; Pittman-Polletta, Benjamin; Salgado-Delgado, Roberto; Scheer, Frank A. J. L.; Shea, Steven A.; Buijs, Ruud M.; Hu, Kun

    2014-01-01

    Motor activity possesses a multiscale regulation that is characterized by fractal activity fluctuations with similar structure across a wide range of timescales spanning minutes to hours. Fractal activity patterns are disturbed in animals after ablating the master circadian pacemaker (suprachiasmatic nucleus, SCN) and in humans with SCN dysfunction as occurs with aging and in dementia, suggesting the crucial role of the circadian system in the multiscale activity regulation. We hypothesized that the normal synchronization between behavioural cycles and the SCN-generated circadian rhythms is required for multiscale activity regulation. To test the hypothesis, we studied activity fluctuations of rats in a simulated shift work protocol that was designed to force animals to be active during the habitual resting phase of the circadian/daily cycle. We found that these animals had gradually decreased mean activity level and reduced 24-h activity rhythm amplitude, indicating disturbed circadian and behavioural cycles. Moreover, these animals had disrupted fractal activity patterns as characterized by more random activity fluctuations at multiple timescales from 4 to 12 h. Intriguingly, these activity disturbances exacerbated when the shift work schedule lasted longer and persisted even in the normal days (without forced activity) following the shift work. The disrupted circadian and fractal patterns resemble those of SCN-lesioned animals and of human patients with dementia, suggesting a detrimental impact of shift work on multiscale activity regulation. PMID:24829282

  3. Screening wells by multi-scale grids for multi-stage Markov Chain Monte Carlo simulation

    DEFF Research Database (Denmark)

    Akbari, Hani; Engsig-Karup, Allan Peter

    2018-01-01

    /production wells, aiming at accurate breakthrough capturing as well as above mentioned efficiency goals. However this short time simulation needs fine-scale structure of the geological model around wells and running a fine-scale model is not as cheap as necessary for screening steps. On the other hand applying...... it on a coarse-scale model declines important data around wells and causes inaccurate results, particularly accurate breakthrough capturing which is important for prediction applications. Therefore we propose a multi-scale grid which preserves the fine-scale model around wells (as well as high permeable regions...... and fractures) and coarsens rest of the field and keeps efficiency and accuracy for the screening well stage and coarse-scale simulation, as well. A discrete wavelet transform is used as a powerful tool to generate the desired unstructured multi-scale grid efficiently. Finally an accepted proposal on coarse...

  4. A constrained approach to multiscale stochastic simulation of chemically reacting systems

    KAUST Repository

    Cotter, Simon L.

    2011-01-01

    Stochastic simulation of coupled chemical reactions is often computationally intensive, especially if a chemical system contains reactions occurring on different time scales. In this paper, we introduce a multiscale methodology suitable to address this problem, assuming that the evolution of the slow species in the system is well approximated by a Langevin process. It is based on the conditional stochastic simulation algorithm (CSSA) which samples from the conditional distribution of the suitably defined fast variables, given values for the slow variables. In the constrained multiscale algorithm (CMA) a single realization of the CSSA is then used for each value of the slow variable to approximate the effective drift and diffusion terms, in a similar manner to the constrained mean-force computations in other applications such as molecular dynamics. We then show how using the ensuing Fokker-Planck equation approximation, we can in turn approximate average switching times in stochastic chemical systems. © 2011 American Institute of Physics.

  5. Self-adaptive Newton-based iteration strategy for the LES of turbulent multi-scale flows

    International Nuclear Information System (INIS)

    Daude, F.; Mary, I.; Comte, P.

    2014-01-01

    An improvement of the efficiency of implicit schemes based on Newton-like methods for the simulation of turbulent flows by compressible LES or DNS is proposed. It hinges on a zonal Self-Adaptive Newton method (hereafter denoted SAN), capable of taking advantage of Newton convergence rate heterogeneities in multi-scale flow configurations due to a strong spatial variation of the mesh resolution, such as transitional or turbulent flows controlled by small actuators or passive devices. Thanks to a predictor of the local Newton convergence rate, SAN provides computational savings by allocating resources in regions where they are most needed. The consistency with explicit time integration and the efficiency of the method are checked in three test cases: - The standard test-case of 2-D linear advection of a vortex, on three different two-block grids. - Transition to 3-D turbulence on the lee-side of an airfoil at high angle of attack, which features a challenging laminar separation bubble with a turbulent reattachment. - A passively-controlled turbulent transonic cavity flow, for which the CPU time is reduced by a factor of 10 with respect to the baseline algorithm, illustrates the interest of the proposed algorithm. (authors)

  6. An open source platform for multi-scale spatially distributed simulations of microbial ecosystems

    Energy Technology Data Exchange (ETDEWEB)

    Segre, Daniel [Boston Univ., MA (United States)

    2014-08-14

    The goal of this project was to develop a tool for facilitating simulation, validation and discovery of multiscale dynamical processes in microbial ecosystems. This led to the development of an open-source software platform for Computation Of Microbial Ecosystems in Time and Space (COMETS). COMETS performs spatially distributed time-dependent flux balance based simulations of microbial metabolism. Our plan involved building the software platform itself, calibrating and testing it through comparison with experimental data, and integrating simulations and experiments to address important open questions on the evolution and dynamics of cross-feeding interactions between microbial species.

  7. A multiscale method for compressible liquid-vapor flow with surface tension*

    Directory of Open Access Journals (Sweden)

    Jaegle Felix

    2013-01-01

    Full Text Available Discontinuous Galerkin methods have become a powerful tool for approximating the solution of compressible flow problems. Their direct use for two-phase flow problems with phase transformation is not straightforward because this type of flows requires a detailed tracking of the phase front. We consider the fronts in this contribution as sharp interfaces and propose a novel multiscale approach. It combines an efficient high-order Discontinuous Galerkin solver for the computation in the bulk phases on the macro-scale with the use of a generalized Riemann solver on the micro-scale. The Riemann solver takes into account the effects of moderate surface tension via the curvature of the sharp interface as well as phase transformation. First numerical experiments in three space dimensions underline the overall performance of the method.

  8. Computer simulation of hopper flow

    International Nuclear Information System (INIS)

    Potapov, A.V.; Campbell, C.S.

    1996-01-01

    This paper describes two-dimensional computer simulations of granular flow in plane hoppers. The simulations can reproduce an experimentally observed asymmetric unsteadiness for monodispersed particle sizes, but also could eliminate it by adding a small amount of polydispersity. This appears to be a result of the strong packings that may be formed by monodispersed particles and is thus a noncontinuum effect. The internal stress state was also sampled, which among other things, allows an evaluation of common assumptions made in granular material models. These showed that the internal friction coefficient is far from a constant, which is in contradiction to common models based on plasticity theory which assume that the material is always at the point of imminent yield. Furthermore, it is demonstrated that rapid granular flow theory, another common modeling technique, is inapplicable to this problem even near the exit where the flow is moving its fastest. copyright 1996 American Institute of Physics

  9. Reduced-Contrast Approximations for High-Contrast Multiscale Flow Problems

    KAUST Repository

    Chung, Eric T.; Efendiev, Yalchin

    2010-01-01

    In this paper, we study multiscale methods for high-contrast elliptic problems where the media properties change dramatically. The disparity in the media properties (also referred to as high contrast in the paper) introduces an additional scale that needs to be resolved in multiscale simulations. First, we present a construction that uses an integral equation to represent the highcontrast component of the solution. This representation involves solving an integral equation along the interface where the coefficients are discontinuous. The integral representation suggests some multiscale approaches that are discussed in the paper. One of these approaches entails the use of interface functions in addition to multiscale basis functions representing the heterogeneities without high contrast. In this paper, we propose an approximation for the solution of the integral equation using the interface problems in reduced-contrast media. Reduced-contrast media are obtained by lowering the variance of the coefficients. We also propose a similar approach for the solution of the elliptic equation without using an integral representation. This approach is simpler to use in the computations because it does not involve setting up integral equations. The main idea of this approach is to approximate the solution of the high-contrast problem by the solutions of the problems formulated in reduced-contrast media. In this approach, a rapidly converging sequence is proposed where only problems with lower contrast are solved. It was shown that this sequence possesses the convergence rate that is inversely proportional to the reduced contrast. This approximation allows choosing the reduced-contrast problem based on the coarse-mesh size as discussed in this paper. We present a simple application of this approach to homogenization of elliptic equations with high-contrast coefficients. The presented approaches are limited to the cases where there are sharp changes in the contrast (i.e., the high

  10. Evaluation of convergence behavior of metamodeling techniques for bridging scales in multi-scale multimaterial simulation

    International Nuclear Information System (INIS)

    Sen, Oishik; Davis, Sean; Jacobs, Gustaaf; Udaykumar, H.S.

    2015-01-01

    The effectiveness of several metamodeling techniques, viz. the Polynomial Stochastic Collocation method, Adaptive Stochastic Collocation method, a Radial Basis Function Neural Network, a Kriging Method and a Dynamic Kriging Method is evaluated. This is done with the express purpose of using metamodels to bridge scales between micro- and macro-scale models in a multi-scale multimaterial simulation. The rate of convergence of the error when used to reconstruct hypersurfaces of known functions is studied. For sufficiently large number of training points, Stochastic Collocation methods generally converge faster than the other metamodeling techniques, while the DKG method converges faster when the number of input points is less than 100 in a two-dimensional parameter space. Because the input points correspond to computationally expensive micro/meso-scale computations, the DKG is favored for bridging scales in a multi-scale solver

  11. Multifunctional multiscale composites: Processing, modeling and characterization

    Science.gov (United States)

    Qiu, Jingjing

    Carbon nanotubes (CNTs) demonstrate extraordinary properties and show great promise in enhancing out-of-plane properties of traditional polymer/fiber composites and enabling functionality. However, current manufacturing challenges hinder the realization of their potential. In the dissertation research, both experimental and computational efforts have been conducted to investigate effective manufacturing techniques of CNT integrated multiscale composites. The fabricated composites demonstrated significant improvements in physical properties, such as tensile strength, tensile modulus, inter-laminar shear strength, thermal dimension stability and electrical conductivity. Such multiscale composites were truly multifunctional with the addition of CNTs. Furthermore, a novel hierarchical multiscale modeling method was developed in this research. Molecular dynamic (MD) simulation offered reasonable explanation of CNTs dispersion and their motion in polymer solution. Bi-mode finite-extensible-nonlinear-elastic (FENE) dumbbell simulation was used to analyze the influence of CNT length distribution on the stress tensor and shear-rate-dependent viscosity. Based on the simulated viscosity profile and empirical equations from experiments, a macroscale flow simulation model on the finite element method (FEM) method was developed and validated to predict resin flow behavior in the processing of CNT-enhanced multiscale composites. The proposed multiscale modeling method provided a comprehensive understanding of micro/nano flow in both atomistic details and mesoscale. The simulation model can be used to optimize process design and control of the mold-filling process in multiscale composite manufacturing. This research provided systematic investigations into the CNT-based multiscale composites. The results from this study may be used to leverage the benefits of CNTs and open up new application opportunities for high-performance multifunctional multiscale composites. Keywords. Carbon

  12. Probabilistic Simulation of Multi-Scale Composite Behavior

    Science.gov (United States)

    Chamis, Christos C.

    2012-01-01

    A methodology is developed to computationally assess the non-deterministic composite response at all composite scales (from micro to structural) due to the uncertainties in the constituent (fiber and matrix) properties, in the fabrication process and in structural variables (primitive variables). The methodology is computationally efficient for simulating the probability distributions of composite behavior, such as material properties, laminate and structural responses. Bi-products of the methodology are probabilistic sensitivities of the composite primitive variables. The methodology has been implemented into the computer codes PICAN (Probabilistic Integrated Composite ANalyzer) and IPACS (Integrated Probabilistic Assessment of Composite Structures). The accuracy and efficiency of this methodology are demonstrated by simulating the uncertainties in composite typical laminates and comparing the results with the Monte Carlo simulation method. Available experimental data of composite laminate behavior at all scales fall within the scatters predicted by PICAN. Multi-scaling is extended to simulate probabilistic thermo-mechanical fatigue and to simulate the probabilistic design of a composite redome in order to illustrate its versatility. Results show that probabilistic fatigue can be simulated for different temperature amplitudes and for different cyclic stress magnitudes. Results also show that laminate configurations can be selected to increase the redome reliability by several orders of magnitude without increasing the laminate thickness--a unique feature of structural composites. The old reference denotes that nothing fundamental has been done since that time.

  13. Multiscale simulation of yield strength in reduced-activation ferritic/martensitic steel

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chen Chong; Zhang, Chi; Yang, Zhigang [Key Laboratory of Advanced Materials of Ministry of Education, School of Materials Science and Engineering, Tsinghua University, Beijing (China); Zhao, Ji Jun [State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian (China)

    2017-04-15

    One of the important requirements for the application of reduced-activation ferritic/martensitic (RAFM) steel is to retain proper mechanical properties under irradiation and high-temperature conditions. To simulate the yield strength and stress-strain curve of steels during high-temperature and irradiation conditions, a multiscale simulation method consisting of both microstructure and strengthening simulations was established. The simulation results of microstructure parameters were added to a superposition strengthening model, which consisted of constitutive models of different strengthening methods. Based on the simulation results, the strength contribution for different strengthening methods at both room temperature and high-temperature conditions was analyzed. The simulation results of the yield strength in irradiation and high-temperature conditions were mainly consistent with the experimental results. The optimal application field of this multiscale model was 9Cr series (7–9 wt.%Cr) RAFM steels in a condition characterized by 0.1–5 dpa (or 0 dpa) and a temperature range of 25–500°C.

  14. 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.

  15. A multiscale fixed stress split iterative scheme for coupled flow and poromechanics in deep subsurface reservoirs

    Science.gov (United States)

    Dana, Saumik; Ganis, Benjamin; Wheeler, Mary F.

    2018-01-01

    In coupled flow and poromechanics phenomena representing hydrocarbon production or CO2 sequestration in deep subsurface reservoirs, the spatial domain in which fluid flow occurs is usually much smaller than the spatial domain over which significant deformation occurs. The typical approach is to either impose an overburden pressure directly on the reservoir thus treating it as a coupled problem domain or to model flow on a huge domain with zero permeability cells to mimic the no flow boundary condition on the interface of the reservoir and the surrounding rock. The former approach precludes a study of land subsidence or uplift and further does not mimic the true effect of the overburden on stress sensitive reservoirs whereas the latter approach has huge computational costs. In order to address these challenges, we augment the fixed-stress split iterative scheme with upscaling and downscaling operators to enable modeling flow and mechanics on overlapping nonmatching hexahedral grids. Flow is solved on a finer mesh using a multipoint flux mixed finite element method and mechanics is solved on a coarse mesh using a conforming Galerkin method. The multiscale operators are constructed using a procedure that involves singular value decompositions, a surface intersections algorithm and Delaunay triangulations. We numerically demonstrate the convergence of the augmented scheme using the classical Mandel's problem solution.

  16. Expanded Mixed Multiscale Finite Element Methods and Their Applications for Flows in Porous Media

    KAUST Repository

    Jiang, L.; Copeland, D.; Moulton, J. D.

    2012-01-01

    We develop a family of expanded mixed multiscale finite element methods (MsFEMs) and their hybridizations for second-order elliptic equations. This formulation expands the standard mixed multiscale finite element formulation in the sense that four

  17. Parallel Multiscale Algorithms for Astrophysical Fluid Dynamics Simulations

    Science.gov (United States)

    Norman, Michael L.

    1997-01-01

    Our goal is to develop software libraries and applications for astrophysical fluid dynamics simulations in multidimensions that will enable us to resolve the large spatial and temporal variations that inevitably arise due to gravity, fronts and microphysical phenomena. The software must run efficiently on parallel computers and be general enough to allow the incorporation of a wide variety of physics. Cosmological structure formation with realistic gas physics is the primary application driver in this work. Accurate simulations of e.g. galaxy formation require a spatial dynamic range (i.e., ratio of system scale to smallest resolved feature) of 104 or more in three dimensions in arbitrary topologies. We take this as our technical requirement. We have achieved, and in fact, surpassed these goals.

  18. Simulation of left atrial function using a multi-scale model of the cardiovascular system.

    Directory of Open Access Journals (Sweden)

    Antoine Pironet

    Full Text Available During a full cardiac cycle, the left atrium successively behaves as a reservoir, a conduit and a pump. This complex behavior makes it unrealistic to apply the time-varying elastance theory to characterize the left atrium, first, because this theory has known limitations, and second, because it is still uncertain whether the load independence hypothesis holds. In this study, we aim to bypass this uncertainty by relying on another kind of mathematical model of the cardiac chambers. In the present work, we describe both the left atrium and the left ventricle with a multi-scale model. The multi-scale property of this model comes from the fact that pressure inside a cardiac chamber is derived from a model of the sarcomere behavior. Macroscopic model parameters are identified from reference dog hemodynamic data. The multi-scale model of the cardiovascular system including the left atrium is then simulated to show that the physiological roles of the left atrium are correctly reproduced. This include a biphasic pressure wave and an eight-shaped pressure-volume loop. We also test the validity of our model in non basal conditions by reproducing a preload reduction experiment by inferior vena cava occlusion with the model. We compute the variation of eight indices before and after this experiment and obtain the same variation as experimentally observed for seven out of the eight indices. In summary, the multi-scale mathematical model presented in this work is able to correctly account for the three roles of the left atrium and also exhibits a realistic left atrial pressure-volume loop. Furthermore, the model has been previously presented and validated for the left ventricle. This makes it a proper alternative to the time-varying elastance theory if the focus is set on precisely representing the left atrial and left ventricular behaviors.

  19. Application of Multiscale Entropy in Assessing Plantar Skin Blood Flow Dynamics in Diabetics with Peripheral Neuropathy

    Directory of Open Access Journals (Sweden)

    Fuyuan Liao

    2018-02-01

    Full Text Available Diabetic foot ulcer (DFU is a common complication of diabetes mellitus, while tissue ischemia caused by impaired vasodilatory response to plantar pressure is thought to be a major factor of the development of DFUs, which has been assessed using various measures of skin blood flow (SBF in the time or frequency domain. These measures, however, are incapable of characterizing nonlinear dynamics of SBF, which is an indicator of pathologic alterations of microcirculation in the diabetic foot. This study recruited 18 type 2 diabetics with peripheral neuropathy and eight healthy controls. SBF at the first metatarsal head in response to locally applied pressure and heating was measured using laser Doppler flowmetry. A multiscale entropy algorithm was utilized to quantify the regularity degree of the SBF responses. The results showed that during reactive hyperemia and thermally induced biphasic response, the regularity degree of SBF in diabetics underwent only small changes compared to baseline and significantly differed from that in controls at multiple scales (p < 0.05. On the other hand, the transition of regularity degree of SBF in diabetics distinctively differed from that in controls (p < 0.05. These findings indicated that multiscale entropy could provide a more comprehensive assessment of impaired microvascular reactivity in the diabetic foot compared to other entropy measures based on only a single scale, which strengthens the use of plantar SBF dynamics to assess the risk for DFU.

  20. Tuple image multi-scale optical flow for detailed cardiac motion extraction: Application to left ventricle rotation analysis

    NARCIS (Netherlands)

    Assen, van H.C.; Florack, L.M.J.; Westenberg, J.J.M.; Haar Romenij, ter B.M.; Hamarneh, G.; Abugharbieh, R.

    2008-01-01

    We present a new method for detailed tracking of cardiac motion based on MR-tagging imaging, multi-scale optical flow, and HARP-like image filtering.In earlier work, we showed that the results obtained with our method correlate very well with Phase Contrast MRI. In this paper we combine the

  1. Low-Frequency Oscillations and Transport Processes Induced by Multiscale Transverse Structures in the Polar Wind Outflow: A Three-Dimensional Simulation

    Science.gov (United States)

    Ganguli, Supriya B.; Gavrishchaka, Valeriy V.

    1999-01-01

    Multiscale transverse structures in the magnetic-field-aligned flows have been frequently observed in the auroral region by FAST and Freja satellites. A number of multiscale processes, such as broadband low-frequency oscillations and various cross-field transport effects are well correlated with these structures. To study these effects, we have used our three-dimensional multifluid model with multiscale transverse inhomogeneities in the initial velocity profile. Self-consistent-frequency mode driven by local transverse gradients in the generation of the low field-aligned ion flow and associated transport processes were simulated. Effects of particle interaction with the self-consistent time-dependent three-dimensional wave potential have been modeled using a distribution of test particles. For typical polar wind conditions it has been found that even large-scale (approximately 50 - 100 km) transverse inhomogeneities in the flow can generate low-frequency oscillations that lead to significant flow modifications, cross-field particle diffusion, and other transport effects. It has also been shown that even small-amplitude (approximately 10 - 20%) short-scale (approximately 10 km) modulations of the original large-scale flow profile significantly increases low-frequency mode generation and associated cross-field transport, not only at the local spatial scales imposed by the modulations but also on global scales. Note that this wave-induced cross-field transport is not included in any of the global numerical models of the ionosphere, ionosphere-thermosphere, or ionosphere-polar wind. The simulation results indicate that the wave-induced cross-field transport not only affects the ion outflow rates but also leads to a significant broadening of particle phase-space distribution and transverse particle diffusion.

  2. Multi-scale simulation of single crystal hollow turbine blade manufactured by liquid metal cooling process

    Directory of Open Access Journals (Sweden)

    Xuewei Yan

    2018-02-01

    Full Text Available Liquid metal cooling (LMC process as a powerful directional solidification (DS technique is prospectively used to manufacture single crystal (SC turbine blades. An understanding of the temperature distribution and microstructure evolution in LMC process is required in order to improve the properties of the blades. For this reason, a multi-scale model coupling with the temperature field, grain growth and solute diffusion was established. The temperature distribution and mushy zone evolution of the hollow blade was simulated and discussed. According to the simulation results, the mushy zone might be convex and ahead of the ceramic beads at a lower withdrawal rate, while it will be concave and laggard at a higher withdrawal rate, and a uniform and horizontal mushy zone will be formed at a medium withdrawal rate. Grain growth of the blade at different withdrawal rates was also investigated. Single crystal structures were all selected out at three different withdrawal rates. Moreover, mis-orientation of the grains at 8 mm/min reached ~30°, while it was ~5° and ~15° at 10 mm/min and 12 mm/min, respectively. The model for predicting dendritic morphology was verified by corresponding experiment. Large scale for 2D dendritic distribution in the whole sections was investigated by experiment and simulation, and they presented a well agreement with each other. Keywords: Hollow blade, Single crystal, Multi-scale simulation, Liquid metal cooling

  3. Multiscale Molecular Dynamics Simulations of Beta-Amyloid Interactions with Neurons

    Science.gov (United States)

    Qiu, Liming; Vaughn, Mark; Cheng, Kelvin

    2012-10-01

    Early events of human beta-amyloid protein interactions with cholesterol-containing membranes are critical to understanding the pathogenesis of Alzheimer's disease (AD) and to exploring new therapeutic interventions of AD. Atomistic molecular dynamics (AMD) simulations have been extensively used to study the protein-lipid interaction at high atomic resolutions. However, traditional MD simulations are not efficient in sampling the phase space of complex lipid/protein systems with rugged free energy landscapes. Meanwhile, coarse-grained MD (CGD) simulations are efficient in the phase space sampling but suffered from low spatial resolutions and from the fact that the energy landscapes are not identical to those of the AMD. Here, a multiscale approach was employed to simulate the protein-lipid interactions of beta-amyloid upon its release from proteolysis residing in the neuronal membranes. We utilized a forward (AMD to CGD) and reverse (CGD-AMD) strategy to explore new transmembrane and surface protein configuration and evaluate the stabilization mechanisms by measuring the residue-specific protein-lipid or protein conformations. The detailed molecular interactions revealed in this multiscale MD approach will provide new insights into understanding the early molecular events leading to the pathogenesis of AD.

  4. Multiscale modeling of dislocation processes in BCC tantalum: bridging atomistic and mesoscale simulations

    International Nuclear Information System (INIS)

    Yang, L H; Tang, M; Moriarty, J A

    2001-01-01

    Plastic deformation in bcc metals at low temperatures and high-strain rates is controlled by the motion of a/2 screw dislocations, and understanding the fundamental atomistic processes of this motion is essential to develop predictive multiscale models of crystal plasticity. The multiscale modeling approach presented here for bcc Ta is based on information passing, where results of simulations at the atomic scale are used in simulations of plastic deformation at mesoscopic length scales via dislocation dynamics (DD). The relevant core properties of a/2 screw dislocations in Ta have been obtained using quantum-based interatomic potentials derived from model generalized pseudopotential theory and an ab-initio data base together with an accurate Green's-function simulation method that implements flexible boundary conditions. In particular, the stress-dependent activation enthalpy for the lowest-energy kink-pair mechanism has been calculated and fitted to a revealing analytic form. This is the critical quantity determining dislocation mobility in the DD simulations, and the present activation enthalpy is found to be in good agreement with the previous empirical form used to explain the temperature dependence of the yield stress

  5. A Framework for Parallel Numerical Simulations on Multi-Scale Geometries

    KAUST Repository

    Varduhn, Vasco

    2012-06-01

    In this paper, an approach on performing numerical multi-scale simulations on fine detailed geometries is presented. In particular, the focus lies on the generation of sufficient fine mesh representations, whereas a resolution of dozens of millions of voxels is inevitable in order to sufficiently represent the geometry. Furthermore, the propagation of boundary conditions is investigated by using simulation results on the coarser simulation scale as input boundary conditions on the next finer scale. Finally, the applicability of our approach is shown on a two-phase simulation for flooding scenarios in urban structures running from a city wide scale to a fine detailed in-door scale on feature rich building geometries. © 2012 IEEE.

  6. A Multiscale Simulation Method and Its Application to Determine the Mechanical Behavior of Heterogeneous Geomaterials

    Directory of Open Access Journals (Sweden)

    Shengwei Li

    2017-01-01

    Full Text Available To study the micro/mesomechanical behaviors of heterogeneous geomaterials, a multiscale simulation method that combines molecular simulation at the microscale, a mesoscale analysis of polished slices, and finite element numerical simulation is proposed. By processing the mesostructure images obtained from analyzing the polished slices of heterogeneous geomaterials and mapping them onto finite element meshes, a numerical model that more accurately reflects the mesostructures of heterogeneous geomaterials was established by combining the results with the microscale mechanical properties of geomaterials obtained from the molecular simulation. This model was then used to analyze the mechanical behaviors of heterogeneous materials. Because kernstone is a typical heterogeneous material that comprises many types of mineral crystals, it was used for the micro/mesoscale mechanical behavior analysis in this paper using the proposed method. The results suggest that the proposed method can be used to accurately and effectively study the mechanical behaviors of heterogeneous geomaterials at the micro/mesoscales.

  7. Multiscale simulation of neutron induced damage in tritium breeding blankets with different spectral shifters

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Yong Hee; Joo, Han Gyu, E-mail: joohan@snu.ac.kr

    2013-10-15

    Highlights: • A multiscale defect simulation system tailored for neutron damage estimation is introduced. • The new recoil spectrum code can use the most recent ENDF-B/VII nuclear data. • The high energy cascades are broken into subcascades using the INCAS model. • OKMC simulation provides data for shear stress estimation using dislocation dynamics formula. • Demonstration is made with a fusion blanket design having different spectral shifters. -- Abstract: A multiscale material defect simulation established to evaluate neutron induced damages on metals is applied to an estimation of material degradation in helium cooled molten lithium blankets in which four different spectral shifter materials are examined as a means of maximizing the tritium breeding ratio through proper shaping of the neutron spectrum. The multiscale system consists of a Monte Carlo neutron transport code, a recoil spectrum generation code, a molecular dynamics code, a high energy cascade breakup model, an object kinetic Monte Carlo code, and a simple formula as the shear stress estimator. The average recoil energy of the primary knock-on atoms, the total concentration of the defects, average defect sizes, and the increase in shear stress after a certain irradiation time are calculated for each spectral shifter. Among the four proposed materials of B4C, Be, Graphite and TiC, B4C reveals the best shielding performance in terms of neutron radiation hardening. The result for the increase in shear stress after 100 days of irradiation indicates that the increased shear stress is 1.5 GPa for B4C which is about 40% less than that of the worst one, the graphite spectral shifter. The other damage indicators show consistent trends.

  8. Multiscale simulation of DC corona discharge and ozone generation from nanostructures

    Science.gov (United States)

    Wang, Pengxiang

    Atmospheric direct current (dc) corona discharge from micro-sized objects has been widely used as an ion source in many devices, such as photocopiers, laser printers, and electronic air cleaners. Shrinking the size of the discharge electrode to the nanometer range (e.g., through the use of carbon nanotubes or CNTs) is expected to lead to a significant reduction in power consumption and detrimental ozone production in these devices. The objectives of this study are to unveil the fundamental physics of the nanoscale corona discharge and to evaluate its performance and ozone production through numerical models. The extremely small size of CNTs presents considerable complexity and challenges in modeling CNT corona discharges. A hybrid multiscale model, which combines a kinetic particle-in-cell plus Monte Carlo collision (PIC-MCC) model and a continuum model, is developed to simulate the corona discharge from nanostructures. The multiscale model is developed in several steps. First, a pure PIC-MCC model is developed and PIC-MCC simulations of corona plasma from micro-sized electrode with same boundary conditions as prior model are performed to validate the PIC-MCC scheme. The agreement between the PIC-MCC model and the prior continuum model indicates the validity of the PIC-MCC scheme. The validated PIC-MCC scheme is then coupled with a continuum model to simulate the corona discharge from a micro-sized electrode. Unlike the prior continuum model which only predicts the corona plasma region, the hybrid model successfully predicts the self-consistent discharge process in the entire corona discharge gap that includes both corona plasma region and unipolar ion region. The voltage-current density curves obtained by the hybrid model agree well with analytical prediction and experimental results. The hybrid modeling approach, which combines the accuracy of a kinetic model and the efficiency of a continuum model, is thus validated for modeling dc corona discharges. For

  9. Multilevel Monte Carlo methods using ensemble level mixed MsFEM for two-phase flow and transport simulations

    KAUST Repository

    Efendiev, Yalchin R.

    2013-08-21

    In this paper, we propose multilevel Monte Carlo (MLMC) methods that use ensemble level mixed multiscale methods in the simulations of multiphase flow and transport. The contribution of this paper is twofold: (1) a design of ensemble level mixed multiscale finite element methods and (2) a novel use of mixed multiscale finite element methods within multilevel Monte Carlo techniques to speed up the computations. The main idea of ensemble level multiscale methods is to construct local multiscale basis functions that can be used for any member of the ensemble. In this paper, we consider two ensemble level mixed multiscale finite element methods: (1) the no-local-solve-online ensemble level method (NLSO); and (2) the local-solve-online ensemble level method (LSO). The first approach was proposed in Aarnes and Efendiev (SIAM J. Sci. Comput. 30(5):2319-2339, 2008) while the second approach is new. Both mixed multiscale methods use a number of snapshots of the permeability media in generating multiscale basis functions. As a result, in the off-line stage, we construct multiple basis functions for each coarse region where basis functions correspond to different realizations. In the no-local-solve-online ensemble level method, one uses the whole set of precomputed basis functions to approximate the solution for an arbitrary realization. In the local-solve-online ensemble level method, one uses the precomputed functions to construct a multiscale basis for a particular realization. With this basis, the solution corresponding to this particular realization is approximated in LSO mixed multiscale finite element method (MsFEM). In both approaches, the accuracy of the method is related to the number of snapshots computed based on different realizations that one uses to precompute a multiscale basis. In this paper, ensemble level multiscale methods are used in multilevel Monte Carlo methods (Giles 2008a, Oper.Res. 56(3):607-617, b). In multilevel Monte Carlo methods, more accurate

  10. Simulating multi-scale oceanic processes around Taiwan on unstructured grids

    Science.gov (United States)

    Yu, Hao-Cheng; Zhang, Yinglong J.; Yu, Jason C. S.; Terng, C.; Sun, Weiling; Ye, Fei; Wang, Harry V.; Wang, Zhengui; Huang, Hai

    2017-11-01

    We validate a 3D unstructured-grid (UG) model for simulating multi-scale processes as occurred in Northwestern Pacific around Taiwan using recently developed new techniques (Zhang et al., Ocean Modeling, 102, 64-81, 2016) that require no bathymetry smoothing even for this region with prevalent steep bottom slopes and many islands. The focus is on short-term forecast for several months instead of long-term variability. Compared with satellite products, the errors for the simulated Sea-surface Height (SSH) and Sea-surface Temperature (SST) are similar to a reference data-assimilated global model. In the nearshore region, comparison with 34 tide gauges located around Taiwan indicates an average RMSE of 13 cm for the tidal elevation. The average RMSE for SST at 6 coastal buoys is 1.2 °C. The mean transport and eddy kinetic energy compare reasonably with previously published values and the reference model used to provide boundary and initial conditions. The model suggests ∼2-day interruption of Kuroshio east of Taiwan during a typhoon period. The effect of tidal mixing is shown to be significant nearshore. The multi-scale model is easily extendable to target regions of interest due to its UG framework and a flexible vertical gridding system, which is shown to be superior to terrain-following coordinates.

  11. Multi-scale modelling and numerical simulation of electronic kinetic transport

    International Nuclear Information System (INIS)

    Duclous, R.

    2009-11-01

    This research thesis which is at the interface between numerical analysis, plasma physics and applied mathematics, deals with the kinetic modelling and numerical simulations of the electron energy transport and deposition in laser-produced plasmas, having in view the processes of fuel assembly to temperature and density conditions necessary to ignite fusion reactions. After a brief review of the processes at play in the collisional kinetic theory of plasmas, with a focus on basic models and methods to implement, couple and validate them, the author focuses on the collective aspect related to the free-streaming electron transport equation in the non-relativistic limit as well as in the relativistic regime. He discusses the numerical development and analysis of the scheme for the Vlasov-Maxwell system, and the selection of a validation procedure and numerical tests. Then, he investigates more specific aspects of the collective transport: the multi-specie transport, submitted to phase-space discontinuities. Dealing with the multi-scale physics of electron transport with collision source terms, he validates the accuracy of a fast Monte Carlo multi-grid solver for the Fokker-Planck-Landau electron-electron collision operator. He reports realistic simulations for the kinetic electron transport in the frame of the shock ignition scheme, the development and validation of a reduced electron transport angular model. He finally explores the relative importance of the processes involving electron-electron collisions at high energy by means a multi-scale reduced model with relativistic Boltzmann terms

  12. Modeling Coronal Mass Ejections with the Multi-Scale Fluid-Kinetic Simulation Suite

    International Nuclear Information System (INIS)

    Pogorelov, N. V.; Borovikov, S. N.; Wu, S. T.; Yalim, M. S.; Kryukov, I. A.; Colella, P. C.; Van Straalen, B.

    2017-01-01

    The solar eruptions and interacting solar wind streams are key drivers of geomagnetic storms and various related space weather disturbances that may have hazardous effects on the space-borne and ground-based technological systems as well as on human health. Coronal mass ejections (CMEs) and their interplanetary counterparts, interplanetary CMEs (ICMEs), belong to the strongest disturbances and therefore are of great importance for the space weather predictions. In this paper we show a few examples of how adaptive mesh refinement makes it possible to resolve the complex CME structure and its evolution in time while a CME propagates from the inner boundary to Earth. Simulations are performed with the Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS). (paper)

  13. Flow analysis of HANARO flow simulated test facility

    International Nuclear Information System (INIS)

    Park, Yong-Chul; Cho, Yeong-Garp; Wu, Jong-Sub; Jun, Byung-Jin

    2002-01-01

    The HANARO, a multi-purpose research reactor of 30 MWth open-tank-in-pool type, has been under normal operation since its initial critical in February, 1995. Many experiments should be safely performed to activate the utilization of the NANARO. A flow simulated test facility is being developed for the endurance test of reactivity control units for extended life times and the verification of structural integrity of those experimental facilities prior to loading in the HANARO. This test facility is composed of three major parts; a half-core structure assembly, flow circulation system and support system. The half-core structure assembly is composed of plenum, grid plate, core channel with flow tubes, chimney and dummy pool. The flow channels are to be filled with flow orifices to simulate core channels. This test facility must simulate similar flow characteristics to the HANARO. This paper, therefore, describes an analytical analysis to study the flow behavior of the test facility. The computational flow analysis has been performed for the verification of flow structure and similarity of this test facility assuming that flow rates and pressure differences of the core channel are constant. The shapes of flow orifices were determined by the trial and error method based on the design requirements of core channel. The computer analysis program with standard k - ε turbulence model was applied to three-dimensional analysis. The results of flow simulation showed a similar flow characteristic with that of the HANARO and satisfied the design requirements of this test facility. The shape of flow orifices used in this numerical simulation can be adapted for manufacturing requirements. The flow rate and the pressure difference through core channel proved by this simulation can be used as the design requirements of the flow system. The analysis results will be verified with the results of the flow test after construction of the flow system. (author)

  14. Domain Decomposition Preconditioners for Multiscale Flows in High-Contrast Media

    KAUST Repository

    Galvis, Juan; Efendiev, Yalchin

    2010-01-01

    In this paper, we study domain decomposition preconditioners for multiscale flows in high-contrast media. We consider flow equations governed by elliptic equations in heterogeneous media with a large contrast in the coefficients. Our main goal is to develop domain decomposition preconditioners with the condition number that is independent of the contrast when there are variations within coarse regions. This is accomplished by designing coarse-scale spaces and interpolators that represent important features of the solution within each coarse region. The important features are characterized by the connectivities of high-conductivity regions. To detect these connectivities, we introduce an eigenvalue problem that automatically detects high-conductivity regions via a large gap in the spectrum. A main observation is that this eigenvalue problem has a few small, asymptotically vanishing eigenvalues. The number of these small eigenvalues is the same as the number of connected high-conductivity regions. The coarse spaces are constructed such that they span eigenfunctions corresponding to these small eigenvalues. These spaces are used within two-level additive Schwarz preconditioners as well as overlapping methods for the Schur complement to design preconditioners. We show that the condition number of the preconditioned systems is independent of the contrast. More detailed studies are performed for the case when the high-conductivity region is connected within coarse block neighborhoods. Our numerical experiments confirm the theoretical results presented in this paper. © 2010 Society for Industrial and Applied Mathematics.

  15. Collaborative Multi-Scale 3d City and Infrastructure Modeling and Simulation

    Science.gov (United States)

    Breunig, M.; Borrmann, A.; Rank, E.; Hinz, S.; Kolbe, T.; Schilcher, M.; Mundani, R.-P.; Jubierre, J. R.; Flurl, M.; Thomsen, A.; Donaubauer, A.; Ji, Y.; Urban, S.; Laun, S.; Vilgertshofer, S.; Willenborg, B.; Menninghaus, M.; Steuer, H.; Wursthorn, S.; Leitloff, J.; Al-Doori, M.; Mazroobsemnani, N.

    2017-09-01

    Computer-aided collaborative and multi-scale 3D planning are challenges for complex railway and subway track infrastructure projects in the built environment. Many legal, economic, environmental, and structural requirements have to be taken into account. The stringent use of 3D models in the different phases of the planning process facilitates communication and collaboration between the stake holders such as civil engineers, geological engineers, and decision makers. This paper presents concepts, developments, and experiences gained by an interdisciplinary research group coming from civil engineering informatics and geo-informatics banding together skills of both, the Building Information Modeling and the 3D GIS world. New approaches including the development of a collaborative platform and 3D multi-scale modelling are proposed for collaborative planning and simulation to improve the digital 3D planning of subway tracks and other infrastructures. Experiences during this research and lessons learned are presented as well as an outlook on future research focusing on Building Information Modeling and 3D GIS applications for cities of the future.

  16. COLLABORATIVE MULTI-SCALE 3D CITY AND INFRASTRUCTURE MODELING AND SIMULATION

    Directory of Open Access Journals (Sweden)

    M. Breunig

    2017-09-01

    Full Text Available Computer-aided collaborative and multi-scale 3D planning are challenges for complex railway and subway track infrastructure projects in the built environment. Many legal, economic, environmental, and structural requirements have to be taken into account. The stringent use of 3D models in the different phases of the planning process facilitates communication and collaboration between the stake holders such as civil engineers, geological engineers, and decision makers. This paper presents concepts, developments, and experiences gained by an interdisciplinary research group coming from civil engineering informatics and geo-informatics banding together skills of both, the Building Information Modeling and the 3D GIS world. New approaches including the development of a collaborative platform and 3D multi-scale modelling are proposed for collaborative planning and simulation to improve the digital 3D planning of subway tracks and other infrastructures. Experiences during this research and lessons learned are presented as well as an outlook on future research focusing on Building Information Modeling and 3D GIS applications for cities of the future.

  17. 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.

  18. Multi-scale viscosity model of turbulence for fully-developed channel flows

    International Nuclear Information System (INIS)

    Kriventsev, V.; Yamaguchi, A.; Ninokata, H.

    2001-01-01

    The full text follows. Multi-Scale Viscosity (MSV) model is proposed for estimation of the Reynolds stresses in turbulent fully-developed flow in a straight channel of an arbitrary shape. We assume that flow in an ''ideal'' channel is always stable, i.e. laminar, but turbulence is developing process of external perturbations cased by wall roughness and other factors. We also assume that real flows are always affected by perturbations of every scale lower than the size of the channel. And the turbulence is generated in form of internal, or ''turbulent'' viscosity increase to preserve stability of ''disturbed'' flow. The main idea of MSV can be expressed in the following phenomenological rule: A local deformation of axial velocity can generate the turbulence with the intensity that keeps the value of local turbulent Reynolds number below some critical value. Here, the local turbulent Reynolds number is defined as a product of value of axial velocity deformation for a given scale and generic length of this scale divided by accumulated value of laminar and turbulent viscosity of lower scales. In MSV, the only empirical parameter is the critical Reynolds number that is estimated to be around 100. It corresponds for the largest scale which is hydraulic diameter of the channel and, therefore represents the regular Reynolds number. Thus, the value Re=100 corresponds to conditions when turbulent flow can appear in case of ''significant'' (comparable with size of channel) velocity disturbance in boundary and/or initial conditions for velocity. Of course, most of real flows in channels with relatively smooth walls remain laminar for this small Reynolds number because of absence of such ''significant'' perturbations. MSV model has been applied to the fully-developed turbulent flows in straight channels such as a circular tube and annular channel. Friction factor and velocity profiles predicted with MSV are in a very good agreement with numerous experimental data. Position of

  19. Excitation of macromagnetohydrodynamic mode due to multiscale interaction in a quasi-steady equilibrium formed by a balance between microturbulence and zonal flow

    International Nuclear Information System (INIS)

    Ishizawa, A.; Nakajima, N.

    2007-01-01

    This is the first numerical simulation demonstrating that a macromagnetohydrodynamic (macro-MHD) mode is excited as a result of multi-scale interaction in a quasi-steady equilibrium formed by a balance between microturbulence and zonal flow based on a reduced two-fluid model. This simulation of a macro-MHD mode, a double tearing mode, is accomplished in a reversed shear equilibrium that includes zonal flow and turbulence due to kinetic ballooning modes. In the quasi-steady equilibrium, a macroscale fluctuation that has the same helicity as the double tearing mode is a part of the turbulence. After a certain period of time, the macro-MHD mode begins to grow. It effectively utilizes free energy of the equilibrium current density gradient and is destabilized by a positive feedback loop between zonal flow suppression and magnetic island growth. Thus, once the macro-MHD appears from the quasi-equilibrium, it continues to grow steadily. This simulation is more comparable with experimental observations of growing macro-MHD activity than earlier MHD simulations starting from linear macroinstabilities in a static equilibrium

  20. Multiscale simulations of the early stages of the growth of graphene on copper

    Science.gov (United States)

    Gaillard, P.; Chanier, T.; Henrard, L.; Moskovkin, P.; Lucas, S.

    2015-07-01

    We have performed multiscale simulations of the growth of graphene on defect-free copper (111) in order to model the nucleation and growth of graphene flakes during chemical vapour deposition and potentially guide future experimental work. Basic activation energies for atomic surface diffusion were determined by ab initio calculations. Larger scale growth was obtained within a kinetic Monte Carlo approach (KMC) with parameters based on the ab initio results. The KMC approach counts the first and second neighbours to determine the probability of surface diffusion. We report qualitative results on the size and shape of the graphene islands as a function of deposition flux. The dominance of graphene zigzag edges for low deposition flux, also observed experimentally, is explained by its larger dynamical stability that the present model fully reproduced.

  1. VELOCITY FIELD COMPUTATION IN VIBRATED GRANULAR MEDIA USING AN OPTICAL FLOW BASED MULTISCALE IMAGE ANALYSIS METHOD

    Directory of Open Access Journals (Sweden)

    Johan Debayle

    2011-05-01

    Full Text Available An image analysis method has been developed in order to compute the velocity field of a granular medium (sand grains, mean diameter 600 μm submitted to different kinds of mechanical stresses. The differential method based on optical flow conservation consists in describing a dense motion field with vectors associated to each pixel. A multiscale, coarse-to-fine, analytical approach through tailor sized windows yields the best compromise between accuracy and robustness of the results, while enabling an acceptable computation time. The corresponding algorithmis presented and its validation discussed through different tests. The results of the validation tests of the proposed approach show that the method is satisfactory when attributing specific values to parameters in association with the size of the image analysis window. An application in the case of vibrated sand has been studied. An instrumented laboratory device provides sinusoidal vibrations and enables external optical observations of sand motion in 3D transparent boxes. At 50 Hz, by increasing the relative acceleration G, the onset and development of two convective rolls can be observed. An ultra fast camera records the grain avalanches, and several pairs of images are analysed by the proposed method. The vertical velocity profiles are deduced and allow to precisely quantify the dimensions of the fluidized region as a function of G.

  2. A framework for WRF to WRF-IBM grid nesting to enable multiscale simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wiersema, David John [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States); Lundquist, Katherine A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Chow, Fotini Katapodes [Univ. of California, Berkeley, CA (United States)

    2016-09-29

    With advances in computational power, mesoscale models, such as the Weather Research and Forecasting (WRF) model, are often pushed to higher resolutions. As the model’s horizontal resolution is refined, the maximum resolved terrain slope will increase. Because WRF uses a terrain-following coordinate, this increase in resolved terrain slopes introduces additional grid skewness. At high resolutions and over complex terrain, this grid skewness can introduce large numerical errors that require methods, such as the immersed boundary method, to keep the model accurate and stable. Our implementation of the immersed boundary method in the WRF model, WRF-IBM, has proven effective at microscale simulations over complex terrain. WRF-IBM uses a non-conforming grid that extends beneath the model’s terrain. Boundary conditions at the immersed boundary, the terrain, are enforced by introducing a body force term to the governing equations at points directly beneath the immersed boundary. Nesting between a WRF parent grid and a WRF-IBM child grid requires a new framework for initialization and forcing of the child WRF-IBM grid. This framework will enable concurrent multi-scale simulations within the WRF model, improving the accuracy of high-resolution simulations and enabling simulations across a wide range of scales.

  3. Using Multiscale Modeling to Study Coupled Flow, Transport, Reaction and Biofilm Growth Processes in Porous Media

    Science.gov (United States)

    Valocchi, A. J.; Laleian, A.; Werth, C. J.

    2017-12-01

    Perturbation of natural subsurface systems by fluid inputs may induce geochemical or microbiological reactions that change porosity and permeability, leading to complex coupled feedbacks between reaction and transport processes. Some examples are precipitation/dissolution processes associated with carbon capture and storage and biofilm growth associated with contaminant transport and remediation. We study biofilm growth due to mixing controlled reaction of multiple substrates. As biofilms grow, pore clogging occurs which alters pore-scale flow paths thus changing the mixing and reaction. These interactions are challenging to quantify using conventional continuum-scale porosity-permeability relations. Pore-scale models can accurately resolve coupled reaction, biofilm growth and transport processes, but modeling at this scale is not feasible for practical applications. There are two approaches to address this challenge. Results from pore-scale models in generic pore structures can be used to develop empirical relations between porosity and continuum-scale parameters, such as permeability and dispersion coefficients. The other approach is to develop a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled by a suitable method that ensures continuity of flux across the interface. Thus, regions of high reactivity where flow alteration occurs are resolved at the pore scale for accuracy while regions of low reactivity are resolved at the continuum scale for efficiency. This approach thus avoids the need for empirical upscaling relations in regions with strong feedbacks between reaction and porosity change. We explore and compare these approaches for several two-dimensional cases.

  4. Direct Numerical Simulation of Driven Cavity Flows

    NARCIS (Netherlands)

    Verstappen, R.; Wissink, J.G.; Veldman, A.E.P.

    Direct numerical simulations of 2D driven cavity flows have been performed. The simulations exhibit that the flow converges to a periodically oscillating state at Re=11,000, and reveal that the dynamics is chaotic at Re=22,000. The dimension of the attractor and the Kolmogorov entropy have been

  5. Multiscale Computing with the Multiscale Modeling Library and Runtime Environment

    NARCIS (Netherlands)

    Borgdorff, J.; Mamonski, M.; Bosak, B.; Groen, D.; Ben Belgacem, M.; Kurowski, K.; Hoekstra, A.G.

    2013-01-01

    We introduce a software tool to simulate multiscale models: the Multiscale Coupling Library and Environment 2 (MUSCLE 2). MUSCLE 2 is a component-based modeling tool inspired by the multiscale modeling and simulation framework, with an easy-to-use API which supports Java, C++, C, and Fortran. We

  6. Development of high-resolution multi-scale modelling system for simulation of coastal-fluvial urban flooding

    Science.gov (United States)

    Comer, Joanne; Indiana Olbert, Agnieszka; Nash, Stephen; Hartnett, Michael

    2017-02-01

    Urban developments in coastal zones are often exposed to natural hazards such as flooding. In this research, a state-of-the-art, multi-scale nested flood (MSN_Flood) model is applied to simulate complex coastal-fluvial urban flooding due to combined effects of tides, surges and river discharges. Cork city on Ireland's southwest coast is a study case. The flood modelling system comprises a cascade of four dynamically linked models that resolve the hydrodynamics of Cork Harbour and/or its sub-region at four scales: 90, 30, 6 and 2 m. Results demonstrate that the internalization of the nested boundary through the use of ghost cells combined with a tailored adaptive interpolation technique creates a highly dynamic moving boundary that permits flooding and drying of the nested boundary. This novel feature of MSN_Flood provides a high degree of choice regarding the location of the boundaries to the nested domain and therefore flexibility in model application. The nested MSN_Flood model through dynamic downscaling facilitates significant improvements in accuracy of model output without incurring the computational expense of high spatial resolution over the entire model domain. The urban flood model provides full characteristics of water levels and flow regimes necessary for flood hazard identification and flood risk assessment.

  7. Multiscale simulation of thermal disruption in resistance switching process in amorphous carbon

    International Nuclear Information System (INIS)

    Popov, A M; Nikishin, N G; Shumkin, G N

    2015-01-01

    The switching of material atomic structure and electric conductivity is used in novel technologies of making memory on the base of phase change. The possibility of making memory on the base of amorphous carbon is shown in experiment [1]. Present work is directed to simulation of experimentally observed effects. Ab initio quantum calculations were used for simulation of atomic structure changes in amorphous carbon [2]. These simulations showed that the resistance change is connected with thermally induced effects. The temperature was supposed to be the function of time. In present paper we propose a new multiscale, self-consistent model which combines three levels of simulation scales and takes into account the space and time dependencies of the temperature. On the first level of quantum molecular dynamic we provide the calculations of phase change in atomic structure with space and time dependence of the temperature. Nose-Hover thermostats are used for MD simulations to reproduce space dependency of the temperature. It is shown that atomic structure is localized near graphitic layers in conducting dot. Structure parameter is used then on the next levels of the modeling. Modified Ehrenfest Molecular Dynamics is used on the second level. Switching evolution of electronic subsystem is obtained. In macroscopic scale level the heat conductivity equation for continuous media is used for calculation space-time dependence of the temperature. Joule heat source depends on structure parameter and electric conductivity profiles obtained on previous levels of modeling. Iterative procedure is self-consistently repeated combining three levels of simulation. Space localization of Joule heat source leads to the thermal disruption. Obtained results allow us to explain S-form of the Volt-Ampere characteristic observed in experiment. Simulations were performed on IBM Blue Gene/P supercomputer at Moscow State University. (paper)

  8. Simulation of flow in dual-scale porous media

    Science.gov (United States)

    Tan, Hua

    only in the gap region needs to be solved. The local flow inside tows is characterized by a 'lumped' sink function which is calibrated with the help of the micro-flow simulation in a stand-alone unit-cell of the dual-scale fiber mat. Later, to model the dual-scale flow under non-isothermal conditions, we develop a multiscale approach in which a global grid and a local grid are employed to solve the global and local flows, respectively. Validations of the numerical predictions by the multiscale method are made by comparing with the experimental data on unsaturated flow. Contrary to the conventional wisdom, the numerical studies have shown that there are significant differences in temperatures and cures within the gaps and tows of a dual-scale medium. The ratio of pore volumes in the tow and gap regions, thermal conductivity of the tows, and fiber types are identified as important parameters for the temperature and cure distributions. Finally some future directions of the research are outlined.

  9. The simulation of multidimensional multiphase flows

    International Nuclear Information System (INIS)

    Lahey, Richard T.

    2005-01-01

    This paper presents an assessment of various models which can be used for the multidimensional simulation of multiphase flows, such as may occur in nuclear reactors. In particular, a model appropriate for the direct numerical simulation (DNS) of multiphase flows and a mechanistically based, three-dimensional, four-field, turbulent, two-fluid computational multiphase fluid dynamics (CMFD) model are discussed. A two-fluid bubbly flow model, which was derived using potential flow theory, can be extended to other flow regimes, but this will normally involve ensemble-averaging the results from direct numerical simulations (DNS) of various flow regimes to provide the detailed numerical data necessary for the development of flow-regime-specific interfacial and wall closure laws

  10. Multiscale numerical simulations of magnetoconvection at low magnetic Prandtl and Rossby numbers.

    Science.gov (United States)

    Maffei, S.; Calkins, M. A.; Julien, K. A.; Marti, P.

    2017-12-01

    The dynamics of the Earth's outer core is characterized by low values of the Rossby (Ro), Ekman and magnetic Prandtl numbers. These values indicate the large spectra of temporal and spatial scales that need to be accounted for in realistic numerical simulations of the system. Current direct numerical simulation are not capable of reaching this extreme regime, suggesting that a new class of models is required to account for the rich dynamics expected in the natural system. Here we present results from a quasi-geostrophic, multiscale model based on the scale separation implied by the low Ro typical of rapidly rotating systems. We investigate a plane layer geometry where convection is driven by an imposed temperature gradient and the hydrodynamic equations are modified by a large scale magnetic field. Analytical investigation shows that at values of thermal and magnetic Prandtl numbers relevant for liquid metals, the energetic requirements for the onset of convection is not significantly altered even in the presence of strong magnetic fields. Results from strongly forced nonlinear numerical simulations show the presence of an inverse cascade, typical of 2-D turbulence, when no or weak magnetic field is applied. For higher values of the magnetic field the inverse cascade is quenched.

  11. Computational approach on PEB process in EUV resist: multi-scale simulation

    Science.gov (United States)

    Kim, Muyoung; Moon, Junghwan; Choi, Joonmyung; Lee, Byunghoon; Jeong, Changyoung; Kim, Heebom; Cho, Maenghyo

    2017-03-01

    For decades, downsizing has been a key issue for high performance and low cost of semiconductor, and extreme ultraviolet lithography is one of the promising candidates to achieve the goal. As a predominant process in extreme ultraviolet lithography on determining resolution and sensitivity, post exposure bake has been mainly studied by experimental groups, but development of its photoresist is at the breaking point because of the lack of unveiled mechanism during the process. Herein, we provide theoretical approach to investigate underlying mechanism on the post exposure bake process in chemically amplified resist, and it covers three important reactions during the process: acid generation by photo-acid generator dissociation, acid diffusion, and deprotection. Density functional theory calculation (quantum mechanical simulation) was conducted to quantitatively predict activation energy and probability of the chemical reactions, and they were applied to molecular dynamics simulation for constructing reliable computational model. Then, overall chemical reactions were simulated in the molecular dynamics unit cell, and final configuration of the photoresist was used to predict the line edge roughness. The presented multiscale model unifies the phenomena of both quantum and atomic scales during the post exposure bake process, and it will be helpful to understand critical factors affecting the performance of the resulting photoresist and design the next-generation material.

  12. Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

    Science.gov (United States)

    Bolhuis, Peter

    Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

  13. Simulation of 2D Granular Hopper Flow

    Science.gov (United States)

    Li, Zhusong; Shattuck, Mark

    2012-02-01

    Jamming and intermittent granular flow are big problems in industry, and the vertical hopper is a canonical example of these difficulties. We simulate gravity driven flow and jamming of 2D disks in a vertical hopper and compare with identical companion experiments presented in this session. We measure and compare the flow rate and probability for jamming as a function of particle properties and geometry. We evaluate the ability of standard Hertz-Mindlin contact mode to quantitatively predict the experimental flow.

  14. Simulation of gas compressible flow by free surface water flow

    International Nuclear Information System (INIS)

    Altafini, C.R.; Silva Ferreira, R.T. da

    1981-01-01

    The analogy between the water flow with a free surface and the compressible fluid flow, commonly called hydraulic analogy, is analyzed and its limitations are identified. The water table is the equipment used for this simulation, which allows the quatitative analysis of subsonic and supersonic flow with a low cost apparatus. The hydraulic analogy is applied to subsonic flow around circular cylinders and supersonic flow around cones. The results are compared with available theoretical and experimental data and a good agreement is achieved. (Author) [pt

  15. Visualization of numerically simulated aerodynamic flow fields

    International Nuclear Information System (INIS)

    Hian, Q.L.; Damodaran, M.

    1991-01-01

    The focus of this paper is to describe the development and the application of an interactive integrated software to visualize numerically simulated aerodynamic flow fields so as to enable the practitioner of computational fluid dynamics to diagnose the numerical simulation and to elucidate essential flow physics from the simulation. The input to the software is the numerical database crunched by a supercomputer and typically consists of flow variables and computational grid geometry. This flow visualization system (FVS), written in C language is targetted at the Personal IRIS Workstations. In order to demonstrate the various visualization modules, the paper also describes the application of this software to visualize two- and three-dimensional flow fields past aerodynamic configurations which have been numerically simulated on the NEC-SXIA Supercomputer. 6 refs

  16. A voxel-based multiscale model to simulate the radiation response of hypoxic tumors.

    Science.gov (United States)

    Espinoza, I; Peschke, P; Karger, C P

    2015-01-01

    In radiotherapy, it is important to predict the response of tumors to irradiation prior to the treatment. This is especially important for hypoxic tumors, which are known to be highly radioresistant. Mathematical modeling based on the dose distribution, biological parameters, and medical images may help to improve this prediction and to optimize the treatment plan. A voxel-based multiscale tumor response model for simulating the radiation response of hypoxic tumors was developed. It considers viable and dead tumor cells, capillary and normal cells, as well as the most relevant biological processes such as (i) proliferation of tumor cells, (ii) hypoxia-induced angiogenesis, (iii) spatial exchange of cells leading to tumor growth, (iv) oxygen-dependent cell survival after irradiation, (v) resorption of dead cells, and (vi) spatial exchange of cells leading to tumor shrinkage. Oxygenation is described on a microscopic scale using a previously published tumor oxygenation model, which calculates the oxygen distribution for each voxel using the vascular fraction as the most important input parameter. To demonstrate the capabilities of the model, the dependence of the oxygen distribution on tumor growth and radiation-induced shrinkage is investigated. In addition, the impact of three different reoxygenation processes is compared and tumor control probability (TCP) curves for a squamous cells carcinoma of the head and neck (HNSSC) are simulated under normoxic and hypoxic conditions. The model describes the spatiotemporal behavior of the tumor on three different scales: (i) on the macroscopic scale, it describes tumor growth and shrinkage during radiation treatment, (ii) on a mesoscopic scale, it provides the cell density and vascular fraction for each voxel, and (iii) on the microscopic scale, the oxygen distribution may be obtained in terms of oxygen histograms. With increasing tumor size, the simulated tumors develop a hypoxic core. Within the model, tumor shrinkage was

  17. A voxel-based multiscale model to simulate the radiation response of hypoxic tumors

    International Nuclear Information System (INIS)

    Espinoza, I.; Peschke, P.; Karger, C. P.

    2015-01-01

    Purpose: In radiotherapy, it is important to predict the response of tumors to irradiation prior to the treatment. This is especially important for hypoxic tumors, which are known to be highly radioresistant. Mathematical modeling based on the dose distribution, biological parameters, and medical images may help to improve this prediction and to optimize the treatment plan. Methods: A voxel-based multiscale tumor response model for simulating the radiation response of hypoxic tumors was developed. It considers viable and dead tumor cells, capillary and normal cells, as well as the most relevant biological processes such as (i) proliferation of tumor cells, (ii) hypoxia-induced angiogenesis, (iii) spatial exchange of cells leading to tumor growth, (iv) oxygen-dependent cell survival after irradiation, (v) resorption of dead cells, and (vi) spatial exchange of cells leading to tumor shrinkage. Oxygenation is described on a microscopic scale using a previously published tumor oxygenation model, which calculates the oxygen distribution for each voxel using the vascular fraction as the most important input parameter. To demonstrate the capabilities of the model, the dependence of the oxygen distribution on tumor growth and radiation-induced shrinkage is investigated. In addition, the impact of three different reoxygenation processes is compared and tumor control probability (TCP) curves for a squamous cells carcinoma of the head and neck (HNSSC) are simulated under normoxic and hypoxic conditions. Results: The model describes the spatiotemporal behavior of the tumor on three different scales: (i) on the macroscopic scale, it describes tumor growth and shrinkage during radiation treatment, (ii) on a mesoscopic scale, it provides the cell density and vascular fraction for each voxel, and (iii) on the microscopic scale, the oxygen distribution may be obtained in terms of oxygen histograms. With increasing tumor size, the simulated tumors develop a hypoxic core. Within the

  18. Multiscale network model for simulating liquid water and water vapour transfer properties of porous materials

    NARCIS (Netherlands)

    Carmeliet, J.; Descamps, F.; Houvenaghel, G.

    1999-01-01

    A multiscale network model is presented to model unsaturated moisture transfer in hygroscopic capillary-porous materials showing a broad pore-size distribution. Both capillary effects and water sorption phenomena, water vapour and liquid water transfer are considered. The multiscale approach is

  19. Macro-Micro Simulation for Polymer Crystallization in Couette Flow

    Directory of Open Access Journals (Sweden)

    Chunlei Ruan

    2017-12-01

    Full Text Available Polymer crystallization in manufacturing is a process where quiescent crystallization and flow-induced crystallization coexists, and heat/mass transfer on a macroscopic level interacts with crystal morphology evolution on a microscopic level. Previous numerical studies on polymer crystallization are mostly concentrated at a single scale; they only calculate macroscale parameters, e.g., temperature and relative crystallinity, or they only predict microstructure details, e.g., crystal morphology and mean size of crystals. The multi-scale numerical works that overcome these disadvantages are unfortunately based on quiescent crystallization, in which flow effects are neglected. The objective of this work is to build up a macro-micro model and a macro-micro algorithm to consider both the thermal and flow effects on the crystallization. Our macro-micro model couples two parts: mass and heat transfer of polymeric flow at the macroscopic level, and nucleation and growth of spherulites and shish-kebabs at the microscopic level. Our macro-micro algorithm is a hybrid finite volume/Monte Carlo method, in which the finite volume method is used at the macroscopic level to calculate the flow and temperature fields, while the Monte Carlo method is used at the microscopic level to capture the development of spherulites and shish-kebabs. The macro-micro model and the macro-micro algorithm are applied to simulate polymer crystallization in Couette flow. The effects of shear rate, shear time, and wall temperature on the crystal morphology and crystallization kinetics are also discussed.

  20. A note on variational multiscale methods for high-contrast heterogeneous porous media flows with rough source terms

    KAUST Repository

    Calo, Victor M.

    2011-09-01

    In this short note, we discuss variational multiscale methods for solving porous media flows in high-contrast heterogeneous media with rough source terms. Our objective is to separate, as much as possible, subgrid effects induced by the media properties from those due to heterogeneous source terms. For this reason, enriched coarse spaces designed for high-contrast multiscale problems are used to represent the effects of heterogeneities of the media. Furthermore, rough source terms are captured via auxiliary correction equations that appear in the formulation of variational multiscale methods [23]. These auxiliary equations are localized and one can use additive or multiplicative constructions for the subgrid corrections as discussed in the current paper. Our preliminary numerical results show that one can capture the effects due to both spatial heterogeneities in the coefficients (such as permeability field) and source terms (e.g., due to singular well terms) in one iteration. We test the cases for both smooth source terms and rough source terms and show that with the multiplicative correction, the numerical approximations are more accurate compared to the additive correction. © 2010 Elsevier Ltd.

  1. Modeling and Simulation of Electromutagenic Processes for Multiscale Modification of Concrete

    Directory of Open Access Journals (Sweden)

    Daniela S. Mainardi

    2009-04-01

    Full Text Available Concrete contains numerous pores that allow degradation when chloride ions migrate through these paths and make contact with the steel reinforcement in a structure. Chlorides come mainly from the sea or de-icing salts. To keep the reinforcement from being exposed to chlorides, it is possible to electrokinetically force nanoparticles into the pores, blocking access. This procedure is called electrokinetic nanoparticle treatment. When the particles used are reactive in nature, the process becomes both structural and chemical in nature. We use the term electromutagenic processing to describe such extensive electrochemical remodeling. Filling the pores in a block of concrete with solid materials or nanoparticles tends to improve the strength significantly. In this paper, results obtained from modeling and simulation were aimed at multi-scale porosity reduction of concrete. Since nanoparticles and pores were modeled with spheres and cylinders having different sizes, the results were compared with traditional sphere packing problems in mathematics. There were significant differences observed related to the sizes of spheres and allowable boundary conditions. From traditional sphere packing analysis the highest porosity reduction anticipated was 74%. In contrast, the highest pore reduction obtained in this work was approximately 50%, which matched results from actual electrokinetic nanoparticle treatments. This work also compared the analytical and simulation methods used for several sizes of nanoparticles and pores.

  2. Self-Adaptive Event-Driven Simulation of Multi-Scale Plasma Systems

    Science.gov (United States)

    Omelchenko, Yuri; Karimabadi, Homayoun

    2005-10-01

    Multi-scale plasmas pose a formidable computational challenge. The explicit time-stepping models suffer from the global CFL restriction. Efficient application of adaptive mesh refinement (AMR) to systems with irregular dynamics (e.g. turbulence, diffusion-convection-reaction, particle acceleration etc.) may be problematic. To address these issues, we developed an alternative approach to time stepping: self-adaptive discrete-event simulation (DES). DES has origin in operations research, war games and telecommunications. We combine finite-difference and particle-in-cell techniques with this methodology by assuming two caveats: (1) a local time increment, dt for a discrete quantity f can be expressed in terms of a physically meaningful quantum value, df; (2) f is considered to be modified only when its change exceeds df. Event-driven time integration is self-adaptive as it makes use of causality rules rather than parametric time dependencies. This technique enables asynchronous flux-conservative update of solution in accordance with local temporal scales, removes the curse of the global CFL condition, eliminates unnecessary computation in inactive spatial regions and results in robust and fast parallelizable codes. It can be naturally combined with various mesh refinement techniques. We discuss applications of this novel technology to diffusion-convection-reaction systems and hybrid simulations of magnetosonic shocks.

  3. Hydrodynamic simulation of elliptic flow

    CERN Document Server

    Kolb, P F; Ruuskanen, P V; Heinz, Ulrich W

    1999-01-01

    We use a hydrodynamic model to study the space-time evolution transverse to the beam direction in ultrarelativistic heavy-ion collisions with nonzero impact parameters. We focus on the influence of early pressure on the development of radial and elliptic flow. We show that at high energies elliptic flow is generated only during the initial stages of the expansion while radial flow continues to grow until freeze-out. Quantitative comparisons with SPS data from semiperipheral Pb+Pb collisions suggest the applicability of hydrodynamical concepts already $\\approx$ 1 fm/c after impact.

  4. Fast Flows in the Magnetotail and Energetic Particle Transport: Multiscale Coupling in the Magnetosphere

    Science.gov (United States)

    Lin, Y.; Wang, X.; Fok, M. C. H.; Buzulukova, N.; Perez, J. D.; Chen, L. J.

    2017-12-01

    The interaction between the Earth's inner and outer magnetospheric regions associated with the tail fast flows is calculated by coupling the Auburn 3-D global hybrid simulation code (ANGIE3D) to the Comprehensive Inner Magnetosphere/Ionosphere (CIMI) model. The global hybrid code solves fully kinetic equations governing the ions and a fluid model for electrons in the self-consistent electromagnetic field of the dayside and night side outer magnetosphere. In the integrated computation model, the hybrid simulation provides the CIMI model with field data in the CIMI 3-D domain and particle data at its boundary, and the transport in the inner magnetosphere is calculated by the CIMI model. By joining the two existing codes, effects of the solar wind on particle transport through the outer magnetosphere into the inner magnetosphere are investigated. Our simulation shows that fast flows and flux ropes are localized transients in the magnetotail plasma sheet and their overall structures have a dawn-dusk asymmetry. Strong perpendicular ion heating is found at the fast flow braking, which affects the earthward transport of entropy-depleted bubbles. We report on the impacts from the temperature anisotropy and non-Maxwellian ion distributions associated with the fast flows on the ring current and the convection electric field.

  5. Multi-scale simulations of field ion microscopy images—Image compression with and without the tip shank

    International Nuclear Information System (INIS)

    NiewieczerzaŁ, Daniel; Oleksy, CzesŁaw; Szczepkowicz, Andrzej

    2012-01-01

    Multi-scale simulations of field ion microscopy images of faceted and hemispherical samples are performed using a 3D model. It is shown that faceted crystals have compressed images even in cases with no shank. The presence of the shank increases the compression of images of faceted crystals quantitatively in the same way as for hemispherical samples. It is hereby proven that the shank does not influence significantly the local, relative variations of the magnification caused by the atomic-scale structure of the sample. -- Highlights: ► Multi-scale simulations of field ion microscopy images. ► Faceted and hemispherical samples with and without shank. ► Shank causes overall compression, but does not influence local magnification effects. ► Image compression linearly increases with the shank angle. ► Shank changes compression of image of faceted tip in the same way as for smooth sample.

  6. Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

    Science.gov (United States)

    Liu, Xuan; Furrer, David; Kosters, Jared; Holmes, Jack

    2018-01-01

    Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost

  7. Multiscale gyrokinetics for rotating tokamak plasmas: fluctuations, transport and energy flows.

    Science.gov (United States)

    Abel, I G; Plunk, G G; Wang, E; Barnes, M; Cowley, S C; Dorland, W; Schekochihin, A A

    2013-11-01

    This paper presents a complete theoretical framework for studying turbulence and transport in rapidly rotating tokamak plasmas. The fundamental scale separations present in plasma turbulence are codified as an asymptotic expansion in the ratio ε = ρi/α of the gyroradius to the equilibrium scale length. Proceeding order by order in this expansion, a set of coupled multiscale equations is developed. They describe an instantaneous equilibrium, the fluctuations driven by gradients in the equilibrium quantities, and the transport-timescale evolution of mean profiles of these quantities driven by the interplay between the equilibrium and the fluctuations. The equilibrium distribution functions are local Maxwellians with each flux surface rotating toroidally as a rigid body. The magnetic equilibrium is obtained from the generalized Grad-Shafranov equation for a rotating plasma, determining the magnetic flux function from the mean pressure and velocity profiles of the plasma. The slow (resistive-timescale) evolution of the magnetic field is given by an evolution equation for the safety factor q. Large-scale deviations of the distribution function from a Maxwellian are given by neoclassical theory. The fluctuations are determined by the 'high-flow' gyrokinetic equation, from which we derive the governing principle for gyrokinetic turbulence in tokamaks: the conservation and local (in space) cascade of the free energy of the fluctuations (i.e. there is no turbulence spreading). Transport equations for the evolution of the mean density, temperature and flow velocity profiles are derived. These transport equations show how the neoclassical and fluctuating corrections to the equilibrium Maxwellian act back upon the mean profiles through fluxes and heating. The energy and entropy conservation laws for the mean profiles are derived from the transport equations. Total energy, thermal, kinetic and magnetic, is conserved and there is no net turbulent heating. Entropy is produced

  8. An Online Generalized Multiscale Discontinuous Galerkin Method (GMsDGM) for Flows in Heterogeneous Media

    KAUST Repository

    Chung, Eric T.

    2017-02-07

    Offline computation is an essential component in most multiscale model reduction techniques. However, there are multiscale problems in which offline procedure is insufficient to give accurate representations of solutions, due to the fact that offline computations are typically performed locally and global information is missing in these offline information. To tackle this difficulty, we develop an online local adaptivity technique for local multiscale model reduction problems. We design new online basis functions within Discontinuous Galerkin method based on local residuals and some optimally estimates. The resulting basis functions are able to capture the solution efficiently and accurately, and are added to the approximation iteratively. Moreover, we show that the iterative procedure is convergent with a rate independent of physical scales if the initial space is chosen carefully. Our analysis also gives a guideline on how to choose the initial space. We present some numerical examples to show the performance of the proposed method.

  9. NUMERICAL SIMULATION AND MODELING OF UNSTEADY FLOW ...

    African Journals Online (AJOL)

    2014-06-30

    Jun 30, 2014 ... objective of this study is to control the simulation of unsteady flows around structures. ... Aerospace, our results were in good agreement with experimental .... Two-Equation Eddy-Viscosity Turbulence Models for Engineering.

  10. Quantification of Tribocharging of Pharmaceutical Powders in V-Blenders: Experiments, Multiscale Modeling, and Simulations.

    Science.gov (United States)

    Naik, Shivangi; Hancock, Bruno; Abramov, Yuriy; Yu, Weili; Rowland, Martin; Huang, Zhonghui; Chaudhuri, Bodhisattwa

    2016-04-01

    Pharmaceutical powders are very prone to electrostatic charging by colliding and sliding contacts. In pharmaceutical formulation processes, particle charging is often a nuisance and can cause problems in the manufacture of products, such as affecting powder flow, fill, and dose uniformity. For a fundamental understanding of the powder triboelectrification, it is essential to study charge transfer under well-defined conditions. Hence, all experiments in the present study were conducted in a V-blender located inside a glove box with a controlled humidity of 20%. To understand tribocharging, different contact surfaces, namely aluminum, Teflon, poly methyl methacrylate, and nylon were used along with 2 pharmaceutical excipients and 2 drug substances. For the pharmaceutical materials, the work function values were estimated using MOPAC, a semiempirical molecular orbital package which has been previously used for the solid-state studies and molecular structure predictions. For a mechanistic understanding of tribocharging, a discrete element model incorporating charge transfer and electrostatic forces was developed. An effort was made to correlate tribocharging of pharmaceutical powders to properties such as cohesive energy density and surface energy. The multiscale model used is restricted as it considers only spherical particles with smooth surfaces. It should be used judiciously for other experimental assemblies because it does not represent a full validation of a tightly integrated model. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

  11. Numerical Simulation of Steady Supercavitating Flows

    OpenAIRE

    Ali Jafarian; Ahmad-Reza Pishevar

    2016-01-01

    In this research, the Supercavitation phenomenon in compressible liquid flows is simulated. The one-fluid method based on a new exact two-phase Riemann solver is used for modeling. The cavitation is considered as an isothermal process and a consistent equation of state with the physical behavior of the water is used. High speed flow of water over a cylinder and a projectile are simulated and the results are compared with the previous numerical and experimental results. The cavitation bubble p...

  12. Flow and transport in unsaturated fractured rock: Effects of multiscale heterogeneity of hydrogeologic properties

    International Nuclear Information System (INIS)

    Zhou, Quanlin; Liu, Hui-Hai; Bodvarsson, Gudmundur S.; Oldenburg, Curtis M.

    2002-01-01

    The heterogeneity of hydrogeologic properties at different scales may have different effects on flow and transport processes in a subsurface system. A model for the unsaturated zone of Yucca Mountain, Nevada, is developed to represent complex heterogeneity at two different scales: (1) layer scale corresponding to geologic layering and (2) local scale. The layer-scale hydrogeologic properties are obtained using inverse modeling, based on the available measurements collected from the Yucca Mountain site. Calibration results show a significant lateral and vertical variability in matrix and fracture properties. Hydrogeologic property distributions in a two-dimensional, vertical cross section of the site are generated by combining the average layer-scale matrix and fracture properties with local-scale perturbations generated using a stochastic simulation method. The unsaturated water flow and conservative (nonsorbing) tracer transport through the cross section are simulated for different sets of matrix and fracture property fields. Comparison of simulation results indicates that the local-scale heterogeneity of matrix and fracture properties has a considerable effect on unsaturated flow processes, leading to fast flow paths in fractures and the matrix. These paths shorten the travel time of a conservative tracer from the source (repository) horizon in the unsaturated zone to the water table for small fractions of total released tracer mass. As a result, the local-scale heterogeneity also has a noticeable effect on global tracer transport processes, characterized by an average breakthrough curve at the water table, especially at the early arrival time of tracer mass. However, the effect is not significant at the later time after 20 percent tracer mass reaches the water table. The simulation results also verify that matrix diffusion plays an important role in overall solute transport processes in the unsaturated zone at Yucca Mountain

  13. Multiscale molecular dynamics simulations of membrane remodeling by Bin/Amphiphysin/Rvs family proteins

    Science.gov (United States)

    Chun, Chan; Haohua, Wen; Lanyuan, Lu; Jun, Fan

    2016-01-01

    Membrane curvature is no longer thought of as a passive property of the membrane; rather, it is considered as an active, regulated state that serves various purposes in the cell such as between cells and organelle definition. While transport is usually mediated by tiny membrane bubbles known as vesicles or membrane tubules, such communication requires complex interplay between the lipid bilayers and cytosolic proteins such as members of the Bin/Amphiphysin/Rvs (BAR) superfamily of proteins. With rapid developments in novel experimental techniques, membrane remodeling has become a rapidly emerging new field in recent years. Molecular dynamics (MD) simulations are important tools for obtaining atomistic information regarding the structural and dynamic aspects of biological systems and for understanding the physics-related aspects. The availability of more sophisticated experimental data poses challenges to the theoretical community for developing novel theoretical and computational techniques that can be used to better interpret the experimental results to obtain further functional insights. In this review, we summarize the general mechanisms underlying membrane remodeling controlled or mediated by proteins. While studies combining experiments and molecular dynamics simulations recall existing mechanistic models, concurrently, they extend the role of different BAR domain proteins during membrane remodeling processes. We review these recent findings, focusing on how multiscale molecular dynamics simulations aid in understanding the physical basis of BAR domain proteins, as a representative of membrane-remodeling proteins. Project supported by the National Natural Science Foundation of China (Grant No. 21403182) and the Research Grants Council of Hong Kong, China (Grant No. CityU 21300014).

  14. Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations.

    Science.gov (United States)

    Ható, Zoltán; Valiskó, Mónika; Kristóf, Tamás; Gillespie, Dirk; Boda, Dezsö

    2017-07-21

    In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore at two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics technique. In a reduced model, we use implicit water and apply the Local Equilibrium Monte Carlo method together with the Nernst-Planck transport equation. This hybrid method makes the fast calculation of ion transport possible at the price of lost details. We show that the implicit-water model is an appropriate representation of the explicit-water model when we look at the system at the device (i.e., input vs. output) level. The two models produce qualitatively similar behavior of the electrical current for different voltages and model parameters. Looking at the details of concentration and potential profiles, we find profound differences between the two models. These differences, however, do not influence the basic behavior of the model as a device because they do not influence the z-dependence of the concentration profiles which are the main determinants of current. These results then address an old paradox: how do reduced models, whose assumptions should break down in a nanoscale device, predict experimental data? Our simulations show that reduced models can still capture the overall device physics correctly, even though they get some important aspects of the molecular-scale physics quite wrong; reduced models work because they include the physics that is necessary from the point of view of device function. Therefore, reduced models can suffice for general device understanding and device design, but more detailed models might be needed for molecular level understanding.

  15. Multi-scale approach to the modeling of fission gas discharge during hypothetical loss-of-flow accident in gen-IV sodium fast reactor

    Energy Technology Data Exchange (ETDEWEB)

    Behafarid, F.; Shaver, D. R. [Rensselaer Polytechnic Inst., Troy, NY (United States); Bolotnov, I. A. [North Carolina State Univ., Raleigh, NC (United States); Jansen, K. E. [Univ. of Colorado, Boulder, CO (United States); Antal, S. P.; Podowski, M. Z. [Rensselaer Polytechnic Inst., Troy, NY (United States)

    2012-07-01

    The required technological and safety standards for future Gen IV Reactors can only be achieved if advanced simulation capabilities become available, which combine high performance computing with the necessary level of modeling detail and high accuracy of predictions. The purpose of this paper is to present new results of multi-scale three-dimensional (3D) simulations of the inter-related phenomena, which occur as a result of fuel element heat-up and cladding failure, including the injection of a jet of gaseous fission products into a partially blocked Sodium Fast Reactor (SFR) coolant channel, and gas/molten sodium transport along the coolant channels. The computational approach to the analysis of the overall accident scenario is based on using two different inter-communicating computational multiphase fluid dynamics (CMFD) codes: a CFD code, PHASTA, and a RANS code, NPHASE-CMFD. Using the geometry and time history of cladding failure and the gas injection rate, direct numerical simulations (DNS), combined with the Level Set method, of two-phase turbulent flow have been performed by the PHASTA code. The model allows one to track the evolution of gas/liquid interfaces at a centimeter scale. The simulated phenomena include the formation and breakup of the jet of fission products injected into the liquid sodium coolant. The PHASTA outflow has been averaged over time to obtain mean phasic velocities and volumetric concentrations, as well as the liquid turbulent kinetic energy and turbulence dissipation rate, all of which have served as the input to the core-scale simulations using the NPHASE-CMFD code. A sliding window time averaging has been used to capture mean flow parameters for transient cases. The results presented in the paper include testing and validation of the proposed models, as well the predictions of fission-gas/liquid-sodium transport along a multi-rod fuel assembly of SFR during a partial loss-of-flow accident. (authors)

  16. Wavelet Analysis on Turbulent Structure in Drag-Reducing Channel Flow Based on Direct Numerical Simulation

    Directory of Open Access Journals (Sweden)

    Xuan Wu

    2013-01-01

    Full Text Available Direct numerical simulation has been performed to study a polymer drag-reducing channel flow by using a discrete-element model. And then, wavelet analyses are employed to investigate the multiresolution characteristics of velocity components based on DNS data. Wavelet decomposition is applied to decompose velocity fluctuation time series into ten different frequency components including approximate component and detailed components, which show more regular intermittency and burst events in drag-reducing flow. The energy contribution, intermittent factor, and intermittent energy are calculated to investigate characteristics of different frequency components. The results indicate that energy contributions of different frequency components are redistributed by polymer additives. The energy contribution of streamwise approximate component in drag-reducing flow is up to 82%, much more than 25% in the Newtonian flow. Feature of turbulent multiscale structures is shown intuitively by continuous wavelet transform, verifying that turbulent structures become much more regular in drag-reducing flow.

  17. Large eddy simulation of bundle turbulent flows

    International Nuclear Information System (INIS)

    Hassan, Y.A.; Barsamian, H.R.

    1995-01-01

    Large eddy simulation may be defined as simulation of a turbulent flow in which the large scale motions are explicitly resolved while the small scale motions are modeled. This results into a system of equations that require closure models. The closure models relate the effects of the small scale motions onto the large scale motions. There have been several models developed, the most popular is the Smagorinsky eddy viscosity model. A new model has recently been introduced by Lee that modified the Smagorinsky model. Using both of the above mentioned closure models, two different geometric arrangements were used in the simulation of turbulent cross flow within rigid tube bundles. An inlined array simulations was performed for a deep bundle (10,816 nodes) as well as an inlet/outlet simulation (57,600 nodes). Comparisons were made to available experimental data. Flow visualization enabled the distinction of different characteristics within the flow such as jet switching effects in the wake of the bundle flow for the inlet/outlet simulation case, as well as within tube bundles. The results indicate that the large eddy simulation technique is capable of turbulence prediction and may be used as a viable engineering tool with the careful consideration of the subgrid scale model. (author)

  18. Multiscale Simulation of Porous Ceramics Based on Movable Cellular Automaton Method

    Science.gov (United States)

    Smolin, A.; Smolin, I.; Eremina, G.; Smolina, I.

    2017-10-01

    The paper presents a model for simulating mechanical behaviour of multiscale porous ceramics based on movable cellular automaton method, which is a novel particle method in computational mechanics of solid. The initial scale of the proposed approach corresponds to the characteristic size of the smallest pores in the ceramics. At this scale, we model uniaxial compression of several representative samples with an explicit account of pores of the same size but with the random unique position in space. As a result, we get the average values of Young’s modulus and strength, as well as the parameters of the Weibull distribution of these properties at the current scale level. These data allow us to describe the material behaviour at the next scale level were only the larger pores are considered explicitly, while the influence of small pores is included via the effective properties determined at the previous scale level. If the pore size distribution function of the material has N maxima we need to perform computations for N - 1 levels in order to get the properties from the lowest scale up to the macroscale step by step. The proposed approach was applied to modelling zirconia ceramics with bimodal pore size distribution. The obtained results show correct behaviour of the model sample at the macroscale.

  19. The Cea multi-scale and multi-physics simulation project for nuclear applications

    International Nuclear Information System (INIS)

    Ledermann, P.; Chauliac, C.; Thomas, J.B.

    2005-01-01

    Full text of publication follows. Today numerical modelling is everywhere recognized as an essential tool of capitalization, integration and share of knowledge. For this reason, it becomes the central tool of research. Until now, the Cea developed a set of scientific software allowing to model, in each situation, the operation of whole or part of a nuclear installation and these codes are largely used in nuclear industry. However, for the future, it is essential to aim for a better accuracy, a better control of uncertainties and better performance in computing times. The objective is to obtain validated models allowing accurate predictive calculations for actual complex nuclear problems such as fuel behaviour in accidental situation. This demands to master a large and interactive set of phenomena ranging from nuclear reaction to heat transfer. To this end, Cea, with industrial partners (EDF, Framatome-ANP, ANDRA) has designed an integrated platform of calculation, devoted to the study of nuclear systems, and intended at the same time for industries and scientists. The development of this platform is under way with the start in 2005 of the integrated project NURESIM, with 18 European partners. Improvement is coming not only through a multi-scale description of all phenomena but also through an innovative design approach requiring deep functional analysis which is upstream from the development of the simulation platform itself. In addition, the studies of future nuclear systems are increasingly multidisciplinary (simultaneous modelling of core physics, thermal-hydraulics and fuel behaviour). These multi-physics and multi-scale aspects make mandatory to pay very careful attention to software architecture issues. A global platform is thus developed integrating dedicated specialized platforms: DESCARTES for core physics, NEPTUNE for thermal-hydraulics, PLEIADES for fuel behaviour, SINERGY for materials behaviour under irradiation, ALLIANCES for the performance

  20. ???????????? SolidWorks/SolidWorks Flow Simulation/SolidWorks Simulation ??? ?????????? ???????? ?? ????????????? ???

    OpenAIRE

    ????????????, ?. ?.; ????????, ?. ?.; ?????, ?. ?.

    2012-01-01

    ? ?????? ???????? ??????? ??????? ???????? ?? ???????????? ??????????? ????????? SolidWorks/SolidWorks Flow Simulation (COSMOSFloWorks)/SolidWorks Simulation ??? ?????????? ???????? ?? ????????????? ???. ??? ???????? ????????? ???????? ?????????? ?? ?????? ???????? ??????? ? ????????????? ?????? ? ????????????? ????????????? ?????????? ???????????? SolidWorks Flow Simulation (COSMOSFloWorks). ??? ???????????? ??????????? ????????????? ?????? ?? ????????? ??????????? ??????? ?? ??????????? ...

  1. Multi-scale modeling of dispersed gas-liquid two-phase flow

    NARCIS (Netherlands)

    Deen, N.G.; Sint Annaland, van M.; Kuipers, J.A.M.

    2004-01-01

    In this work the concept of multi-scale modeling is demonstrated. The idea of this approach is to use different levels of modeling, each developed to study phenomena at a certain length scale. Information obtained at the level of small length scales can be used to provide closure information at the

  2. The Airport Network Flow Simulator.

    Science.gov (United States)

    1976-05-01

    The impact of investment at an individual airport is felt through-out the National Airport System by reduction of delays at other airports in the the system. A GPSS model was constructed to simulate the propagation of delays through a nine-airport sy...

  3. The Study of Non-Linear Acceleration of Particles during Substorms Using Multi-Scale Simulations

    International Nuclear Information System (INIS)

    Ashour-Abdalla, Maha

    2011-01-01

    To understand particle acceleration during magnetospheric substorms we must consider the problem on multple scales ranging from the large scale changes in the entire magnetosphere to the microphysics of wave particle interactions. In this paper we present two examples that demonstrate the complexity of substorm particle acceleration and its multi-scale nature. The first substorm provided us with an excellent example of ion acceleration. On March 1, 2008 four THEMIS spacecraft were in a line extending from 8 R E to 23 R E in the magnetotail during a very large substorm during which ions were accelerated to >500 keV. We used a combination of a global magnetohydrodynamic and large scale kinetic simulations to model the ion acceleration and found that the ions gained energy by non-adiabatic trajectories across the substorm electric field in a narrow region extending across the magnetotail between x = -10 R E and x = -15 R E . In this strip called the 'wall region' the ions move rapidly in azimuth and gain 100s of keV. In the second example we studied the acceleration of electrons associated with a pair of dipolarization fronts during a substorm on February 15, 2008. During this substorm three THEMIS spacecraft were grouped in the near-Earth magnetotail (x ∼-10 R E ) and observed electron acceleration of >100 keV accompanied by intense plasma waves. We used the MHD simulations and analytic theory to show that adiabatic motion (betatron and Fermi acceleration) was insufficient to account for the electron acceleration and that kinetic processes associated with the plasma waves were important.

  4. Multiscale Simulation and Modeling of Multilayer Heteroepitactic Growth of C60 on Pentacene.

    Science.gov (United States)

    Acevedo, Yaset M; Cantrell, Rebecca A; Berard, Philip G; Koch, Donald L; Clancy, Paulette

    2016-03-29

    We apply multiscale methods to describe the strained growth of multiple layers of C60 on a thin film of pentacene. We study this growth in the presence of a monolayer pentacene step to compare our simulations to recent experimental studies by Breuer and Witte of submonolayer growth in the presence of monolayer steps. The molecular-level details of this organic semiconductor interface have ramifications on the macroscale structural and electronic behavior of this system and allow us to describe several unexplained experimental observations for this system. The growth of a C60 thin film on a pentacene surface is complicated by the differing crystal habits of the two component species, leading to heteroepitactical growth. In order to probe this growth, we use three computational methods that offer different approaches to coarse-graining the system and differing degrees of computational efficiency. We present a new, efficient reaction-diffusion continuum model for 2D systems whose results compare well with mesoscale kinetic Monte Carlo (KMC) results for submonolayer growth. KMC extends our ability to simulate multiple layers but requires a library of predefined rates for event transitions. Coarse-grained molecular dynamics (CGMD) circumvents KMC's need for predefined lattices, allowing defects and grain boundaries to provide a more realistic thin film morphology. For multilayer growth, in this particularly suitable candidate for coarse-graining, CGMD is a preferable approach to KMC. Combining the results from these three methods, we show that the lattice strain induced by heteroepitactical growth promotes 3D growth and the creation of defects in the first monolayer. The CGMD results are consistent with experimental results on the same system by Conrad et al. and by Breuer and Witte in which C60 aggregates change from a 2D structure at low temperature to 3D clusters along the pentacene step edges at higher temperatures.

  5. Large Eddy Simulation for Compressible Flows

    CERN Document Server

    Garnier, E; Sagaut, P

    2009-01-01

    Large Eddy Simulation (LES) of compressible flows is still a widely unexplored area of research. The authors, whose books are considered the most relevant monographs in this field, provide the reader with a comprehensive state-of-the-art presentation of the available LES theory and application. This book is a sequel to "Large Eddy Simulation for Incompressible Flows", as most of the research on LES for compressible flows is based on variable density extensions of models, methods and paradigms that were developed within the incompressible flow framework. The book addresses both the fundamentals and the practical industrial applications of LES in order to point out gaps in the theoretical framework as well as to bridge the gap between LES research and the growing need to use it in engineering modeling. After introducing the fundamentals on compressible turbulence and the LES governing equations, the mathematical framework for the filtering paradigm of LES for compressible flow equations is established. Instead ...

  6. Multiphysics Simulations of Entrained Flow Gasification. Part I: Validating the Nonreacting Flow Solver and the Particle Turbulent Dispersion Model

    KAUST Repository

    Kumar, Mayank

    2012-01-19

    In this two-part paper, we describe the construction, validation, and application of a multiscale model of entrained flow gasification. The accuracy of the model is demonstrated by (1) rigorously constructing and validating the key constituent submodels against relevant canonical test cases from the literature and (2) validating the integrated model against experimental data from laboratory scale and commercial scale gasifiers. In part I, the flow solver and particle turbulent dispersion models are validated against experimental data from nonswirling flow and swirling flow test cases in an axisymmetric sudden expansion geometry and a two-phase flow test case in a cylindrical bluff body geometry. Results show that while the large eddy simulation (LES) performs best among all tested models in predicting both swirling and nonswirling flows, the shear stress transport (SST) k-ω model is the best choice among the commonly used Reynolds-averaged Navier-Stokes (RANS) models. The particle turbulent dispersion model is accurate enough in predicting particle trajectories in complex turbulent flows when the underlying turbulent flow is well predicted. Moreover, a commonly used modeling constant in the particle dispersion model is optimized on the basis of comparisons with particle-phase experimental data for the two-phase flow bluff body case. © 2011 American Chemical Society.

  7. Modeling and simulation of reactive flows

    CERN Document Server

    Bortoli, De AL; Pereira, Felipe

    2015-01-01

    Modelling and Simulation of Reactive Flows presents information on modeling and how to numerically solve reactive flows. The book offers a distinctive approach that combines diffusion flames and geochemical flow problems, providing users with a comprehensive resource that bridges the gap for scientists, engineers, and the industry. Specifically, the book looks at the basic concepts related to reaction rates, chemical kinetics, and the development of reduced kinetic mechanisms. It considers the most common methods used in practical situations, along with equations for reactive flows, and va

  8. Multiscale computing in the exascale era

    NARCIS (Netherlands)

    Alowayyed, S.; Groen, D.; Coveney, P.V.; Hoekstra, A.G.

    We expect that multiscale simulations will be one of the main high performance computing workloads in the exascale era. We propose multiscale computing patterns as a generic vehicle to realise load balanced, fault tolerant and energy aware high performance multiscale computing. Multiscale computing

  9. Coarse-graining and hybrid methods for efficient simulation of stochastic multi-scale models of tumour growth

    International Nuclear Information System (INIS)

    Cruz, Roberto de la; Guerrero, Pilar; Calvo, Juan; Alarcón, Tomás

    2017-01-01

    of front, which cannot be accounted for by the coarse-grained model. Such fluctuations have non-trivial effects on the wave velocity. Beyond the development of a new hybrid method, we thus conclude that birth-rate fluctuations are central to a quantitatively accurate description of invasive phenomena such as tumour growth. - Highlights: • A hybrid method for stochastic multi-scale models of cells populations that extends existing hybrid methods for reaction–diffusion system. • Our analysis unveils non-trivial macroscopic effects triggered by noise at the level of structuring variables. • Our hybrid method hugely speeds up age-structured SSA simulations while preserving stochastic effects.

  10. Multi-scale full-field measurements and near-wall modeling of turbulent subcooled boiling flow using innovative experimental techniques

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, Yassin A., E-mail: y-hassan@tamu.edu

    2016-04-01

    Highlights: • Near wall full-field velocity components under subcooled boiling were measured. • Simultaneous shadowgraphy, infrared thermometry wall temperature and particle-tracking velocimetry techniques were combined. • Near wall velocity modifications under subcooling boiling were observed. - Abstract: Multi-phase flows are one of the challenges on which the CFD simulation community has been working extensively with a relatively low success. The phenomena associated behind the momentum and heat transfer mechanisms associated to multi-phase flows are highly complex requiring resolving simultaneously for multiple scales on time and space. Part of the reasons behind the low predictive capability of CFD when studying multi-phase flows, is the scarcity of CFD-grade experimental data for validation. The complexity of the phenomena and its sensitivity to small sources of perturbations makes its measurements a difficult task. Non-intrusive and innovative measuring techniques are required to accurately measure multi-phase flow parameters while at the same time satisfying the high resolution required to validate CFD simulations. In this context, this work explores the feasible implementation of innovative measuring techniques that can provide whole-field and multi-scale measurements of two-phase flow turbulence, heat transfer, and boiling parameters. To this end, three visualization techniques are simultaneously implemented to study subcooled boiling flow through a vertical rectangular channel with a single heated wall. These techniques are listed next and are used as follow: (1) High-speed infrared thermometry (IR-T) is used to study the impact of the boiling level on the heat transfer coefficients at the heated wall, (2) Particle Tracking Velocimetry (PTV) is used to analyze the influence that boiling parameters have on the liquid phase turbulence statistics, (3) High-speed shadowgraphy with LED illumination is used to obtain the gas phase dynamics. To account

  11. Multiphysics Simulations of Entrained Flow Gasification. Part I: Validating the Nonreacting Flow Solver and the Particle Turbulent Dispersion Model

    KAUST Repository

    Kumar, Mayank; Ghoniem, Ahmed F.

    2012-01-01

    In this two-part paper, we describe the construction, validation, and application of a multiscale model of entrained flow gasification. The accuracy of the model is demonstrated by (1) rigorously constructing and validating the key constituent

  12. Particle-based methods for multiscale modeling of blood flow in the circulation and in devices: challenges and future directions. Sixth International Bio-Fluid Mechanics Symposium and Workshop March 28-30, 2008 Pasadena, California.

    Science.gov (United States)

    Yamaguchi, Takami; Ishikawa, Takuji; Imai, Y; Matsuki, N; Xenos, Mikhail; Deng, Yuefan; Bluestein, Danny

    2010-03-01

    A major computational challenge for a multiscale modeling is the coupling of disparate length and timescales between molecular mechanics and macroscopic transport, spanning the spatial and temporal scales characterizing the complex processes taking place in flow-induced blood clotting. Flow and pressure effects on a cell-like platelet can be well represented by a continuum mechanics model down to the order of the micrometer level. However, the molecular effects of adhesion/aggregation bonds are on the order of nanometer. A successful multiscale model of platelet response to flow stresses in devices and the ensuing clotting responses should be able to characterize the clotting reactions and their interactions with the flow. This paper attempts to describe a few of the computational methods that were developed in recent years and became available to researchers in the field. They differ from traditional approaches that dominate the field by expanding on prevailing continuum-based approaches, or by completely departing from them, yielding an expanding toolkit that may facilitate further elucidation of the underlying mechanisms of blood flow and the cellular response to it. We offer a paradigm shift by adopting a multidisciplinary approach with fluid dynamics simulations coupled to biophysical and biochemical transport.

  13. Simulating Nationwide Pandemics: Applying the Multi-scale Epidemiologic Simulation and Analysis System to Human Infectious Diseases

    Energy Technology Data Exchange (ETDEWEB)

    Dombroski, M; Melius, C; Edmunds, T; Banks, L E; Bates, T; Wheeler, R

    2008-09-24

    This study uses the Multi-scale Epidemiologic Simulation and Analysis (MESA) system developed for foreign animal diseases to assess consequences of nationwide human infectious disease outbreaks. A literature review identified the state of the art in both small-scale regional models and large-scale nationwide models and characterized key aspects of a nationwide epidemiological model. The MESA system offers computational advantages over existing epidemiological models and enables a broader array of stochastic analyses of model runs to be conducted because of those computational advantages. However, it has only been demonstrated on foreign animal diseases. This paper applied the MESA modeling methodology to human epidemiology. The methodology divided 2000 US Census data at the census tract level into school-bound children, work-bound workers, elderly, and stay at home individuals. The model simulated mixing among these groups by incorporating schools, workplaces, households, and long-distance travel via airports. A baseline scenario with fixed input parameters was run for a nationwide influenza outbreak using relatively simple social distancing countermeasures. Analysis from the baseline scenario showed one of three possible results: (1) the outbreak burned itself out before it had a chance to spread regionally, (2) the outbreak spread regionally and lasted a relatively long time, although constrained geography enabled it to eventually be contained without affecting a disproportionately large number of people, or (3) the outbreak spread through air travel and lasted a long time with unconstrained geography, becoming a nationwide pandemic. These results are consistent with empirical influenza outbreak data. The results showed that simply scaling up a regional small-scale model is unlikely to account for all the complex variables and their interactions involved in a nationwide outbreak. There are several limitations of the methodology that should be explored in future

  14. Toward Multi-scale Modeling and simulation of conduction in heterogeneous materials

    Energy Technology Data Exchange (ETDEWEB)

    Lechman, Jeremy B. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Battaile, Corbett Chandler. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Bolintineanu, Dan [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Cooper, Marcia A. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Erikson, William W. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Foiles, Stephen M. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Kay, Jeffrey J [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Phinney, Leslie M. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Piekos, Edward S. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Specht, Paul Elliott [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Wixom, Ryan R. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Yarrington, Cole [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

    2015-01-01

    This report summarizes a project in which the authors sought to develop and deploy: (i) experimental techniques to elucidate the complex, multiscale nature of thermal transport in particle-based materials; and (ii) modeling approaches to address current challenges in predicting performance variability of materials (e.g., identifying and characterizing physical- chemical processes and their couplings across multiple length and time scales, modeling information transfer between scales, and statically and dynamically resolving material structure and its evolution during manufacturing and device performance). Experimentally, several capabilities were successfully advanced. As discussed in Chapter 2 a flash diffusivity capability for measuring homogeneous thermal conductivity of pyrotechnic powders (and beyond) was advanced; leading to enhanced characterization of pyrotechnic materials and properties impacting component development. Chapter 4 describes success for the first time, although preliminary, in resolving thermal fields at speeds and spatial scales relevant to energetic components. Chapter 7 summarizes the first ever (as far as the authors know) application of TDTR to actual pyrotechnic materials. This is the first attempt to actually characterize these materials at the interfacial scale. On the modeling side, new capabilities in image processing of experimental microstructures and direct numerical simulation on complicated structures were advanced (see Chapters 3 and 5). In addition, modeling work described in Chapter 8 led to improved prediction of interface thermal conductance from first principles calculations. Toward the second point, for a model system of packed particles, significant headway was made in implementing numerical algorithms and collecting data to justify the approach in terms of highlighting the phenomena at play and pointing the way forward in developing and informing the kind of modeling approach originally envisioned (see Chapter 6). In

  15. Integrated multiscale simulation of combined heat and power based district heating system

    International Nuclear Information System (INIS)

    Li, Peifeng; Nord, Natasa; Ertesvåg, Ivar Ståle; Ge, Zhihua; Yang, Zhiping; Yang, Yongping

    2015-01-01

    Highlights: • Simulation of power plant, district heating network and heat users in detail and integrated. • Coupled calculation and analysis of the heat and pressure losses of the district heating network. • District heating is not preferable for very low heat load due to relatively high heat loss. • Lower design supply temperatures of the district heating network give higher system efficiency. - Abstract: Many studies have been carried out separately on combined heat and power and district heating. However, little work has been done considering the heat source, the district heating network and the heat users simultaneously, especially when it comes to the heating system with large-scale combined heat and power plant. For the purpose of energy conservation, it is very important to know well the system performance of the integrated heating system from the very primary fuel input to the terminal heat users. This paper set up a model of 300 MW electric power rated air-cooled combined heat and power plant using Ebsilon software, which was validated according to the design data from the turbine manufacturer. Then, the model of heating network and heat users were developed based on the fundamental theories of fluid mechanics and heat transfer. Finally the combined heat and power based district heating system was obtained and the system performances within multiscale scope of the system were analyzed using the developed Ebsilon model. Topics with regard to the heat loss, the pressure drop, the pump power consumption and the supply temperatures of the district heating network were discussed. Besides, the operational issues of the integrated system were also researched. Several useful conclusions were drawn. It was found that a lower design primary supply temperature of the district heating network would give a higher seasonal energy efficiency of the integrated system throughout the whole heating season. Moreover, it was not always right to relate low design

  16. Numerical simulation of real-world flows

    Energy Technology Data Exchange (ETDEWEB)

    Hayase, Toshiyuki, E-mail: hayase@ifs.tohoku.ac.jp [Institute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577 (Japan)

    2015-10-15

    Obtaining real flow information is important in various fields, but is a difficult issue because measurement data are usually limited in time and space, and computational results usually do not represent the exact state of real flows. Problems inherent in the realization of numerical simulation of real-world flows include the difficulty in representing exact initial and boundary conditions and the difficulty in representing unstable flow characteristics. This article reviews studies dealing with these problems. First, an overview of basic flow measurement methodologies and measurement data interpolation/approximation techniques is presented. Then, studies on methods of integrating numerical simulation and measurement, namely, four-dimensional variational data assimilation (4D-Var), Kalman filters (KFs), state observers, etc are discussed. The first problem is properly solved by these integration methodologies. The second problem can be partially solved with 4D-Var in which only initial and boundary conditions are control parameters. If an appropriate control parameter capable of modifying the dynamical structure of the model is included in the formulation of 4D-Var, unstable modes are properly suppressed and the second problem is solved. The state observer and KFs also solve the second problem by modifying mathematical models to stabilize the unstable modes of the original dynamical system by applying feedback signals. These integration methodologies are now applied in simulation of real-world flows in a wide variety of research fields. Examples are presented for basic fluid dynamics and applications in meteorology, aerospace, medicine, etc. (topical review)

  17. Simulation of biological flow and transport in complex geometries using embedded boundary/volume-of-fluid methods

    International Nuclear Information System (INIS)

    Trebotich, David

    2007-01-01

    We have developed a simulation capability to model multiscale flow and transport in complex biological systems based on algorithms and software infrastructure developed under the SciDAC APDEC CET. The foundation of this work is a new hybrid fluid-particle method for modeling polymer fluids in irregular microscale geometries that enables long-time simulation of validation experiments. Both continuum viscoelastic and discrete particle representations have been used to model the constitutive behavior of polymer fluids. Complex flow environment geometries are represented on Cartesian grids using an implicit function. Direct simulation of flow in the irregular geometry is then possible using embedded boundary/volume-of-fluid methods without loss of geometric detail. This capability has been used to simulate biological flows in a variety of application geometries including biomedical microdevices, anatomical structures and porous media

  18. 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.

  19. Modeling and simulation of high dimensional stochastic multiscale PDE systems at the exascale

    Energy Technology Data Exchange (ETDEWEB)

    Zabaras, Nicolas J. [Cornell Univ., Ithaca, NY (United States)

    2016-11-08

    Predictive Modeling of multiscale and Multiphysics systems requires accurate data driven characterization of the input uncertainties, and understanding of how they propagate across scales and alter the final solution. This project develops a rigorous mathematical framework and scalable uncertainty quantification algorithms to efficiently construct realistic low dimensional input models, and surrogate low complexity systems for the analysis, design, and control of physical systems represented by multiscale stochastic PDEs. The work can be applied to many areas including physical and biological processes, from climate modeling to systems biology.

  20. Numerical methods for multi-scale modeling of non-Newtonian flows

    Science.gov (United States)

    Symeonidis, Vasileios

    This work presents numerical methods for the simulation of Non-Newtonian fluids in the continuum as well as the mesoscopic level. The former is achieved with Direct Numerical Simulation (DNS) spectral h/p methods, while the latter employs the Dissipative Particle Dynamics (DPD) technique. Physical results are also presented as a motivation for a clear understanding of the underlying numerical approaches. The macroscopic simulations employ two non-Newtonian models, namely the Reiner-Ravlin (RR) and the viscoelastic FENE-P model. (1) A spectral viscosity method defined by two parameters ε, M is used to stabilize the FENE-P conformation tensor c. Convergence studies are presented for different combinations of these parameters. Two boundary conditions for the tensor c are also investigated. (2) Agreement is achieved with other works for Stokes flow of a two-dimensional cylinder in a channel. Comparison of the axial normal stress and drag coefficient on the cylinder is presented. Further, similar results from unsteady two- and three-dimensional turbulent flows past a flat plate in a channel are shown. (3) The RR problem is formulated for nearly incompressible flows, with the introduction of a mathematically equivalent tensor formulation. A spectral viscosity method and polynomial over-integration are studied. Convergence studies, including a three-dimensional channel flow with a parallel slot, investigate numerical problems arising from elemental boundaries and sharp corners. (4) The round hole pressure problem is presented for Newtonian and RR fluids in geometries with different hole sizes. Comparison with experimental data is made for the Newtonian case. The flaw in the experimental assumptions of undisturbed pressure opposite the hole is revealed, while good agreement with the data is shown. The Higashitani-Pritchard kinematical theory for RR, fluids is recovered for round holes and an approximate formula for the RR Stokes hole pressure is presented. The mesoscopic

  1. Multiscale paradigms in integrated computational materials science and engineering materials theory, modeling, and simulation for predictive design

    CERN Document Server

    Runge, Keith; Muralidharan, Krishna

    2016-01-01

    This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems.

  2. Predictive Maturity of Multi-Scale Simulation Models for Fuel Performance

    International Nuclear Information System (INIS)

    Atamturktur, Sez; Unal, Cetin; Hemez, Francois; Williams, Brian; Tome, Carlos

    2015-01-01

    The project proposed to provide a Predictive Maturity Framework with its companion metrics that (1) introduce a formalized, quantitative means to communicate information between interested parties, (2) provide scientifically dependable means to claim completion of Validation and Uncertainty Quantification (VU) activities, and (3) guide the decision makers in the allocation of Nuclear Energy's resources for code development and physical experiments. The project team proposed to develop this framework based on two complimentary criteria: (1) the extent of experimental evidence available for the calibration of simulation models and (2) the sophistication of the physics incorporated in simulation models. The proposed framework is capable of quantifying the interaction between the required number of physical experiments and degree of physics sophistication. The project team has developed this framework and implemented it with a multi-scale model for simulating creep of a core reactor cladding. The multi-scale model is composed of the viscoplastic self-consistent (VPSC) code at the meso-scale, which represents the visco-plastic behavior and changing properties of a highly anisotropic material and a Finite Element (FE) code at the macro-scale to represent the elastic behavior and apply the loading. The framework developed takes advantage of the transparency provided by partitioned analysis, where independent constituent codes are coupled in an iterative manner. This transparency allows model developers to better understand and remedy the source of biases and uncertainties, whether they stem from the constituents or the coupling interface by exploiting separate-effect experiments conducted within the constituent domain and integral-effect experiments conducted within the full-system domain. The project team has implemented this procedure with the multi- scale VPSC-FE model and demonstrated its ability to improve the predictive capability of the model. Within this

  3. Predictive Maturity of Multi-Scale Simulation Models for Fuel Performance

    Energy Technology Data Exchange (ETDEWEB)

    Atamturktur, Sez [Clemson Univ., SC (United States); Unal, Cetin [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hemez, Francois [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Williams, Brian [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Tome, Carlos [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-03-16

    The project proposed to provide a Predictive Maturity Framework with its companion metrics that (1) introduce a formalized, quantitative means to communicate information between interested parties, (2) provide scientifically dependable means to claim completion of Validation and Uncertainty Quantification (VU) activities, and (3) guide the decision makers in the allocation of Nuclear Energy’s resources for code development and physical experiments. The project team proposed to develop this framework based on two complimentary criteria: (1) the extent of experimental evidence available for the calibration of simulation models and (2) the sophistication of the physics incorporated in simulation models. The proposed framework is capable of quantifying the interaction between the required number of physical experiments and degree of physics sophistication. The project team has developed this framework and implemented it with a multi-scale model for simulating creep of a core reactor cladding. The multi-scale model is composed of the viscoplastic self-consistent (VPSC) code at the meso-scale, which represents the visco-plastic behavior and changing properties of a highly anisotropic material and a Finite Element (FE) code at the macro-scale to represent the elastic behavior and apply the loading. The framework developed takes advantage of the transparency provided by partitioned analysis, where independent constituent codes are coupled in an iterative manner. This transparency allows model developers to better understand and remedy the source of biases and uncertainties, whether they stem from the constituents or the coupling interface by exploiting separate-effect experiments conducted within the constituent domain and integral-effect experiments conducted within the full-system domain. The project team has implemented this procedure with the multi- scale VPSC-FE model and demonstrated its ability to improve the predictive capability of the model. Within this

  4. Multiscale modeling and nested simulations of three-dimensional ionospheric plasmas: Rayleigh–Taylor turbulence and nonequilibrium layer dynamics at fine scales

    International Nuclear Information System (INIS)

    Mahalov, Alex

    2014-01-01

    Multiscale modeling and high resolution three-dimensional simulations of nonequilibrium ionospheric dynamics are major frontiers in the field of space sciences. The latest developments in fast computational algorithms and novel numerical methods have advanced reliable forecasting of ionospheric environments at fine scales. These new capabilities include improved physics-based predictive modeling, nesting and implicit relaxation techniques that are designed to integrate models of disparate scales. A range of scales, from mesoscale to ionospheric microscale, are included in a 3D modeling framework. Analyses and simulations of primary and secondary Rayleigh–Taylor instabilities in the equatorial spread F (ESF), the response of the plasma density to the neutral turbulent dynamics, and wave breaking in the lower region of the ionosphere and nonequilibrium layer dynamics at fine scales are presented for coupled systems (ions, electrons and neutral winds), thus enabling studies of mesoscale/microscale dynamics for a range of altitudes that encompass the ionospheric E and F layers. We examine the organizing mixing patterns for plasma flows, which occur due to polarized gravity wave excitations in the neutral field, using Lagrangian coherent structures (LCS). LCS objectively depict the flow topology and the extracted scintillation-producing irregularities that indicate a generation of ionospheric density gradients, due to the accumulation of plasma. The scintillation effects in propagation, through strongly inhomogeneous ionospheric media, are induced by trapping electromagnetic (EM) waves in parabolic cavities, which are created by the refractive index gradients along the propagation paths. (paper)

  5. Modeling Urban Collaborative Growth Dynamics Using a Multiscale Simulation Model for the Wuhan Urban Agglomeration Area, China

    Directory of Open Access Journals (Sweden)

    Yan Yu

    2018-05-01

    Full Text Available Urban agglomeration has become the predominant form of urbanization in China. In this process, spatial interaction evidently played a significant role in promoting the collaborative development of these correlated cities. The traditional urban model’s focus on individual cities should be transformed to an urban system model. In this study, a multi-scale simulation model has been proposed to simulate the agglomeration development process of the Wuhan urban agglomeration area by embedding the multi-scale spatial interaction into the transition rule system of cellular automata (CA. A system dynamic model was used to predict the demand for new urban land at an aggregated urban agglomeration area scale. A data field approach was adopted to measuring the interaction of intercity at city scale. Neighborhood interaction was interpreted with a logistic regression method at the land parcel scale. Land use data from 1995, 2005, and 2015 were used to calibrate and evaluate the model. The simulation results show that there has been continuing urban growth in the Wuhan urban agglomeration area from 1995 to 2020. Although extension-sprawl was the predominant pattern of urban spatial expansion, the trend of extensive growth to intensive growth is clear during the entire period. The spatial interaction among these cities has been reinforced, which guided the collaborative development and formed the regional urban system network.

  6. Multiphase reacting flows modelling and simulation

    CERN Document Server

    Marchisio, Daniele L

    2007-01-01

    The papers in this book describe the most widely applicable modeling approaches and are organized in six groups covering from fundamentals to relevant applications. In the first part, some fundamentals of multiphase turbulent reacting flows are covered. In particular the introduction focuses on basic notions of turbulence theory in single-phase and multi-phase systems as well as on the interaction between turbulence and chemistry. In the second part, models for the physical and chemical processes involved are discussed. Among other things, particular emphasis is given to turbulence modeling strategies for multiphase flows based on the kinetic theory for granular flows. Next, the different numerical methods based on Lagrangian and/or Eulerian schemes are presented. In particular the most popular numerical approaches of computational fluid dynamics codes are described (i.e., Direct Numerical Simulation, Large Eddy Simulation, and Reynolds-Averaged Navier-Stokes approach). The book will cover particle-based meth...

  7. A multiscale analytical approach for bone remodeling simulations : linking scales from collagen to trabeculae

    NARCIS (Netherlands)

    Colloca, M.; Blanchard, R.; Hellmich, C.; Ito, K.; Rietbergen, van B.

    2014-01-01

    Bone is a dynamic and hierarchical porous material whose spatial and temporal mechanical properties can vary considerably due to differences in its microstructure and due to remodeling. Hence, a multiscale analytical approach, which combines bone structural information at multiple scales to the

  8. Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

    NARCIS (Netherlands)

    Vijaykumar, A.; Ouldridge, T.E.; ten Wolde, P.R.; Bolhuis, P.G.

    2017-01-01

    The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic

  9. Multiscale modeling of electroosmotic flow: Effects of discrete ion, enhanced viscosity, and surface friction

    Science.gov (United States)

    Bhadauria, Ravi; Aluru, N. R.

    2017-05-01

    We propose an isothermal, one-dimensional, electroosmotic flow model for slit-shaped nanochannels. Nanoscale confinement effects are embedded into the transport model by incorporating the spatially varying solvent and ion concentration profiles that correspond to the electrochemical potential of mean force. The local viscosity is dependent on the solvent local density and is modeled using the local average density method. Excess contributions to the local viscosity are included using the Onsager-Fuoss expression that is dependent on the local ionic strength. A Dirichlet-type boundary condition is provided in the form of the slip velocity that is dependent on the macroscopic interfacial friction. This solvent-surface specific interfacial friction is estimated using a dynamical generalized Langevin equation based framework. The electroosmotic flow of Na+ and Cl- as single counterions and NaCl salt solvated in Extended Simple Point Charge (SPC/E) water confined between graphene and silicon slit-shaped nanochannels are considered as examples. The proposed model yields a good quantitative agreement with the solvent velocity profiles obtained from the non-equilibrium molecular dynamics simulations.

  10. Reynolds averaged simulation of unsteady separated flow

    International Nuclear Information System (INIS)

    Iaccarino, G.; Ooi, A.; Durbin, P.A.; Behnia, M.

    2003-01-01

    The accuracy of Reynolds averaged Navier-Stokes (RANS) turbulence models in predicting complex flows with separation is examined. The unsteady flow around square cylinder and over a wall-mounted cube are simulated and compared with experimental data. For the cube case, none of the previously published numerical predictions obtained by steady-state RANS produced a good match with experimental data. However, evidence exists that coherent vortex shedding occurs in this flow. Its presence demands unsteady RANS computation because the flow is not statistically stationary. The present study demonstrates that unsteady RANS does indeed predict periodic shedding, and leads to much better concurrence with available experimental data than has been achieved with steady computation

  11. Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study.

    Science.gov (United States)

    Fuchs, Andreas; Steinbrecher, Thomas; Mommer, Mario S; Nagata, Yuki; Elstner, Marcus; Lennartz, Christian

    2012-03-28

    In order to determine the molecular origin of the difference in electron and hole mobilities of amorphous thin films of Alq(3) (meridional Alq(3) (tris(8-hydroxyquinoline) aluminium)) we performed multiscale simulations covering quantum mechanics, molecular mechanics and lattice models. The study includes realistic disordered morphologies, polarized site energies to describe diagonal disorder, quantum chemically calculated transfer integrals for the off-diagonal disorder, inner sphere reorganization energies and an approximative scheme for outer sphere reorganization energies. Intermolecular transfer rates were calculated via Marcus-theory and mobilities were simulated via kinetic Monte Carlo simulations and by a Master Equation approach. The difference in electron and hole mobility originates from the different localization of charge density in the radical anion (more delocalized) compared to the radical cation (more confined). This results in higher diagonal disorder for holes and less favourable overlap properties for the hole transfer integrals leading to an overall higher electron mobility.

  12. CFD simulation on reactor flow mixing phenomena

    International Nuclear Information System (INIS)

    Kwon, T.S.; Kim, K.H.

    2016-01-01

    A pre-test calculation for multi-dimensional flow mixing in a reactor core and downcomer has been studied using a CFD code. To study the effects of Reactor Coolant Pump (RCP) and core zone on the boron mixing behaviors in a lower downcomer and core inlet, a 1/5-scale CFD model of flow mixing test facility for the APR+ reference plant was simulated. The flow paths of the 1/5-scale model were scaled down by the linear scaling method. The aspect ratio (L/D) of all flow paths was preserved to 1. To preserve a dynamic similarity, the ratio of Euler number was also preserved to 1. A single phase water flow at low pressure and temperature conditions was considered in this calculation. The calculation shows that the asymmetric effect driven by RCPs shifted the high velocity field to the failed pump's flow zone. The borated water flow zone at the core inlet was also shifted to the failed RCP side. (author)

  13. Mercury and methylmercury stream concentrations in a Coastal Plain watershed: a multi-scale simulation analysis.

    Science.gov (United States)

    Knightes, C D; Golden, H E; Journey, C A; Davis, G M; Conrads, P A; Marvin-DiPasquale, M; Brigham, M E; Bradley, P M

    2014-04-01

    Mercury is a ubiquitous global environmental toxicant responsible for most US fish advisories. Processes governing mercury concentrations in rivers and streams are not well understood, particularly at multiple spatial scales. We investigate how insights gained from reach-scale mercury data and model simulations can be applied at broader watershed scales using a spatially and temporally explicit watershed hydrology and biogeochemical cycling model, VELMA. We simulate fate and transport using reach-scale (0.1 km(2)) study data and evaluate applications to multiple watershed scales. Reach-scale VELMA parameterization was applied to two nested sub-watersheds (28 km(2) and 25 km(2)) and the encompassing watershed (79 km(2)). Results demonstrate that simulated flow and total mercury concentrations compare reasonably to observations at different scales, but simulated methylmercury concentrations are out-of-phase with observations. These findings suggest that intricacies of methylmercury biogeochemical cycling and transport are under-represented in VELMA and underscore the complexity of simulating mercury fate and transport. Published by Elsevier Ltd.

  14. Simulation of turbulent flows containing strong shocks

    International Nuclear Information System (INIS)

    Fryxell, Bruce; Menon, Suresh

    2008-01-01

    Simulation of turbulent flows with strong shocks is a computationally challenging problem. The requirements for a method to produce accurate results for turbulence are orthogonal to those needed to treat shocks properly. In order to prevent an unphysical rate of decay of turbulent structures, it is necessary to use a method with very low numerical dissipation. Because of this, central difference schemes are widely used. However, computing strong shocks with a central difference scheme can produce unphysical post-shock oscillations that corrupt the entire flow unless additional dissipation is added. This dissipation can be difficult to localize to the area near the shock and can lead to inaccurate treatment of the turbulence. Modern high-resolution shock-capturing methods usually use upwind algorithms to provide the dissipation necessary to stabilize shocks. However, this upwind dissipation can also lead to an unphysical rate of decay of the turbulence. This paper discusses a hybrid method for simulating turbulent flows with strong shocks that couples a high-order central difference scheme with a high-resolution shock-capturing method. The shock-capturing method is used only in the vicinity of discontinuities in the flow, whereas the central difference scheme is used in the remainder of the computational domain. Results of this new method will be shown for a variety of test problems. Preliminary results for a realistic application involving detonation in gas-particle flows will also be presented.

  15. Simulations of magnetorheological suspensions in Poiseuille flow

    Energy Technology Data Exchange (ETDEWEB)

    Pappas, Yannis; Klingenberg, Daniel J. [University of Wisconsin-Madison, Department of Chemical and Biological Engineering, Madison, WI (United States)

    2006-06-15

    Particle-level simulations are conducted to study magnetorheological fluids in plane Poiseuille flow. The importance of the boundary conditions for the particles at the channel walls is examined by considering two extreme cases: no friction and infinite coefficient of friction. The inclusion of friction produces Bingham fluid behavior, as commonly observed experimentally for MR suspensions. Lamellar structures, similar to those reported for electrorheological fluids in shear flow, are observed in the post-yield region for both particle boundary conditions. The formation of these lamellae is accompanied by an increase in the bulk fluid velocity. The slip boundary condition produces higher fluid velocities and thicker lamellar structures. (orig.)

  16. Direct Simulation of Reentry Flows with Ionization

    Science.gov (United States)

    Carlson, Ann B.; Hassan, H. A.

    1989-01-01

    The Direct Simulation Monte Carlo (DSMC) method is applied in this paper to the study of rarefied, hypersonic, reentry flows. The assumptions and simplifications involved with the treatment of ionization, free electrons and the electric field are investigated. A new method is presented for the calculation of the electric field and handling of charged particles with DSMC. In addition, a two-step model for electron impact ionization is implemented. The flow field representing a 10 km/sec shock at an altitude of 65 km is calculated. The effects of the new modeling techniques on the calculation results are presented and discussed.

  17. Modeling and simulation of multi-physics multi-scale transport phenomenain bio-medical applications

    International Nuclear Information System (INIS)

    Kenjereš, Saša

    2014-01-01

    We present a short overview of some of our most recent work that combines the mathematical modeling, advanced computer simulations and state-of-the-art experimental techniques of physical transport phenomena in various bio-medical applications. In the first example, we tackle predictions of complex blood flow patterns in the patient-specific vascular system (carotid artery bifurcation) and transfer of the so-called 'bad' cholesterol (low-density lipoprotein, LDL) within the multi-layered artery wall. This two-way coupling between the blood flow and corresponding mass transfer of LDL within the artery wall is essential for predictions of regions where atherosclerosis can develop. It is demonstrated that a recently developed mathematical model, which takes into account the complex multi-layer arterial-wall structure, produced LDL profiles within the artery wall in good agreement with in-vivo experiments in rabbits, and it can be used for predictions of locations where the initial stage of development of atherosclerosis may take place. The second example includes a combination of pulsating blood flow and medical drug delivery and deposition controlled by external magnetic field gradients in the patient specific carotid artery bifurcation. The results of numerical simulations are compared with own PIV (Particle Image Velocimetry) and MRI (Magnetic Resonance Imaging) in the PDMS (silicon-based organic polymer) phantom. A very good agreement between simulations and experiments is obtained for different stages of the pulsating cycle. Application of the magnetic drug targeting resulted in an increase of up to ten fold in the efficiency of local deposition of the medical drug at desired locations. Finally, the LES (Large Eddy Simulation) of the aerosol distribution within the human respiratory system that includes up to eight bronchial generations is performed. A very good agreement between simulations and MRV (Magnetic Resonance Velocimetry) measurements is

  18. Modeling and simulation of multi-physics multi-scale transport phenomenain bio-medical applications

    Science.gov (United States)

    Kenjereš, Saša

    2014-08-01

    We present a short overview of some of our most recent work that combines the mathematical modeling, advanced computer simulations and state-of-the-art experimental techniques of physical transport phenomena in various bio-medical applications. In the first example, we tackle predictions of complex blood flow patterns in the patient-specific vascular system (carotid artery bifurcation) and transfer of the so-called "bad" cholesterol (low-density lipoprotein, LDL) within the multi-layered artery wall. This two-way coupling between the blood flow and corresponding mass transfer of LDL within the artery wall is essential for predictions of regions where atherosclerosis can develop. It is demonstrated that a recently developed mathematical model, which takes into account the complex multi-layer arterial-wall structure, produced LDL profiles within the artery wall in good agreement with in-vivo experiments in rabbits, and it can be used for predictions of locations where the initial stage of development of atherosclerosis may take place. The second example includes a combination of pulsating blood flow and medical drug delivery and deposition controlled by external magnetic field gradients in the patient specific carotid artery bifurcation. The results of numerical simulations are compared with own PIV (Particle Image Velocimetry) and MRI (Magnetic Resonance Imaging) in the PDMS (silicon-based organic polymer) phantom. A very good agreement between simulations and experiments is obtained for different stages of the pulsating cycle. Application of the magnetic drug targeting resulted in an increase of up to ten fold in the efficiency of local deposition of the medical drug at desired locations. Finally, the LES (Large Eddy Simulation) of the aerosol distribution within the human respiratory system that includes up to eight bronchial generations is performed. A very good agreement between simulations and MRV (Magnetic Resonance Velocimetry) measurements is obtained

  19. Variational Multiscale error estimator for anisotropic adaptive fluid mechanic simulations: application to convection-diffusion problems

    OpenAIRE

    Bazile , Alban; Hachem , Elie; Larroya-Huguet , Juan-Carlos; Mesri , Youssef

    2018-01-01

    International audience; In this work, we present a new a posteriori error estimator based on the Variational Multiscale method for anisotropic adaptive fluid mechanics problems. The general idea is to combine the large scale error based on the solved part of the solution with the sub-mesh scale error based on the unresolved part of the solution. We compute the latter with two different methods: one using the stabilizing parameters and the other using bubble functions. We propose two different...

  20. Towards a physically-based multi-scale ecohydrological simulator for semi-arid regions

    Science.gov (United States)

    Caviedes-Voullième, Daniel; Josefik, Zoltan; Hinz, Christoph

    2017-04-01

    The use of numerical models as tools for describing and understanding complex ecohydrological systems has enabled to test hypothesis and propose fundamental, process-based explanations of the system system behaviour as a whole as well as its internal dynamics. Reaction-diffusion equations have been used to describe and generate organized pattern such as bands, spots, and labyrinths using simple feedback mechanisms and boundary conditions. Alternatively, pattern-matching cellular automaton models have been used to generate vegetation self-organization in arid and semi-arid regions also using simple description of surface hydrological processes. A key question is: How much physical realism is needed in order to adequately capture the pattern formation processes in semi-arid regions while reliably representing the water balance dynamics at the relevant time scales? In fact, redistribution of water by surface runoff at the hillslope scale occurs at temporal resolution of minutes while the vegetation development requires much lower temporal resolution and longer times spans. This generates a fundamental spatio-temporal multi-scale problem to be solved, for which high resolution rainfall and surface topography are required. Accordingly, the objective of this contribution is to provide proof-of-concept that governing processes can be described numerically at those multiple scales. The requirements for a simulating ecohydrological processes and pattern formation with increased physical realism are, amongst others: i. high resolution rainfall that adequately captures the triggers of growth as vegetation dynamics of arid regions respond as pulsed systems. ii. complex, natural topography in order to accurately model drainage patterns, as surface water redistribution is highly sensitive to topographic features. iii. microtopography and hydraulic roughness, as small scale variations do impact on large scale hillslope behaviour iv. moisture dependent infiltration as temporal

  1. Investigation of Multiscale and Multiphase Flow, Transport and Reaction in Heavy Oil Recovery Processes

    Energy Technology Data Exchange (ETDEWEB)

    Yorstos, Yannis C.

    2003-03-19

    The report describes progress made in the various thrust areas of the project, which include internal drives for oil recovery, vapor-liquid flows, combustion and reaction processes and the flow of fluids with yield stress.

  2. Multi-resolution and multi-scale simulation of the thermal hydraulics in fast neutron reactor assemblies

    International Nuclear Information System (INIS)

    Angeli, P.-E.

    2011-01-01

    The present work is devoted to a multi-scale numerical simulation of an assembly of fast neutron reactor. In spite of the rapid growth of the computer power, the fine complete CFD of a such system remains out of reach in a context of research and development. After the determination of the thermalhydraulic behaviour of the assembly at the macroscopic scale, we propose to carry out a local reconstruction of the fine scale information. The complete approach will require a much lower CPU time than the CFD of the entire structure. The macro-scale description is obtained using either the volume averaging formalism in porous media, or an alternative modeling historically developed for the study of fast neutron reactor assemblies. It provides some information used as constraint of a down-scaling problem, through a penalization technique of the local conservation equations. This problem lean on the periodic nature of the structure by integrating periodic boundary conditions for the required microscale fields or their spatial deviation. After validating the methodologies on some model applications, we undertake to perform them on 'industrial' configurations which demonstrate the viability of this multi-scale approach. (author) [fr

  3. Adaptive LES Methodology for Turbulent Flow Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Oleg V. Vasilyev

    2008-06-12

    Although turbulent flows are common in the world around us, a solution to the fundamental equations that govern turbulence still eludes the scientific community. Turbulence has often been called one of the last unsolved problem in classical physics, yet it is clear that the need to accurately predict the effect of turbulent flows impacts virtually every field of science and engineering. As an example, a critical step in making modern computational tools useful in designing aircraft is to be able to accurately predict the lift, drag, and other aerodynamic characteristics in numerical simulations in a reasonable amount of time. Simulations that take months to years to complete are much less useful to the design cycle. Much work has been done toward this goal (Lee-Rausch et al. 2003, Jameson 2003) and as cost effective accurate tools for simulating turbulent flows evolve, we will all benefit from new scientific and engineering breakthroughs. The problem of simulating high Reynolds number (Re) turbulent flows of engineering and scientific interest would have been solved with the advent of Direct Numerical Simulation (DNS) techniques if unlimited computing power, memory, and time could be applied to each particular problem. Yet, given the current and near future computational resources that exist and a reasonable limit on the amount of time an engineer or scientist can wait for a result, the DNS technique will not be useful for more than 'unit' problems for the foreseeable future (Moin & Kim 1997, Jimenez & Moin 1991). The high computational cost for the DNS of three dimensional turbulent flows results from the fact that they have eddies of significant energy in a range of scales from the characteristic length scale of the flow all the way down to the Kolmogorov length scale. The actual cost of doing a three dimensional DNS scales as Re{sup 9/4} due to the large disparity in scales that need to be fully resolved. State-of-the-art DNS calculations of isotropic

  4. 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

  5. Multi-Scale Visualization Analysis of Bus Flow Average Travel Speed in Qingdao

    Science.gov (United States)

    Yong, HAN; Man, GAO; Xiao-Lei, ZHANG; Jie, LI; Ge, CHEN

    2016-11-01

    Public transportation is a kind of complex spatiotemporal behaviour. The traffic congestion and environmental pollution caused by the increase in private cars is becoming more and more serious in our city. Spatiotemporal data visualization is an effective tool for studying traffic, transforming non-visual data into recognizable images, which can reveal where/when congestion is formed, developed and disappeared in space and time simultaneously. This paper develops a multi-scale visualization of average travel speed derived from floating bus data, to enable congestion on urban bus networks to be shown and analyzed. The techniques of R language, Echarts, WebGL are used to draw statistical pictures and 3D wall map, which show the congestion in Qingdao from the view of space and time. The results are as follows:(1) There is a more severely delay in Shibei and Shinan areas than Licun and Laoshan areas; (2) The high congestion usually occurs on Hong Kong Middle Road, Shandong Road, Nanjing Road, Liaoyang West Road and Taiping Road;(3) There is a similar law from Monday to Sunday that the congestion is severer in the morning and evening rush hours than other hours; (4) On Monday morning the severity of congestion is higher than on Friday morning, and on Friday evening the severity is higher than on Monday evening. The research results will help to improve the public transportation of Qingdao.

  6. Fluid flow solidification simulation of molten alloys

    International Nuclear Information System (INIS)

    Kaschnitz, E.

    1997-01-01

    In an effort to minimize costs and to obtain optimum designs, computer simulation of shape casting processes is more and more used as a development tool. Accurate predictions are possible by means of three dimensional fluid flow and solidification modelling. The bases of the model are the transient laminar Navier-Stokes-equations for a Newtonian fluid including the tracking of the free surface. They are describing the melt flow pattern during the mold filling sequence. Simultaneously, the temperature development in the alloy and mold is calculated using Fourier's heat transfer equation. At OEGI, a commercial software package (MAGMAsoft) with a finite difference equation solver is used for improvement of casting processes. Different examples of industrial applications will be shown. (author)

  7. Geometrical automata for two phase flow simulation

    International Nuclear Information System (INIS)

    Herrero, V.; Guido-Lavalle, G.; Clausse, A.

    1996-01-01

    An automaton is an entity defined by a mathematical state which changes following iterative rules representing the interaction with the neighborhood. A model of automata for two-phase flow simulation consisting in a field of disks which are allowed to change their radii and move in a plane is presented. The model is more general than the classical cellular automata in two respects: (1) the grid of cellular automata is dismissed in favor of a trajectory generator; and (2) the rules of interaction involve parameters intended to represent some of the most relevant variables governing the actual physical interactions between phases. Computational experiments show that the algorithm captures the essential physics underlying two-phase flow problems such as bubbly-slug pattern transition and void fraction development along tubes. A comparison with experimental data of void fraction profiles is presented, showing excellent agreement. (orig.)

  8. Traffic flow dynamics data, models and simulation

    CERN Document Server

    Treiber, Martin

    2013-01-01

    This textbook provides a comprehensive and instructive coverage of vehicular traffic flow dynamics and modeling. It makes this fascinating interdisciplinary topic, which to date was only documented in parts by specialized monographs, accessible to a broad readership. Numerous figures and problems with solutions help the reader to quickly understand and practice the presented concepts. This book is targeted at students of physics and traffic engineering and, more generally, also at students and professionals in computer science, mathematics, and interdisciplinary topics. It also offers material for project work in programming and simulation at college and university level. The main part, after presenting different categories of traffic data, is devoted to a mathematical description of the dynamics of traffic flow, covering macroscopic models which describe traffic in terms of density, as well as microscopic many-particle models in which each particle corresponds to a vehicle and its driver. Focus chapters on ...

  9. Investigation of Multiscale and Multiphase Flow, Transport and Reaction in Heavy Oil Recovery Processes

    Energy Technology Data Exchange (ETDEWEB)

    Yortsos, Yanis C.

    2002-10-08

    In this report, the thrust areas include the following: Internal drives, vapor-liquid flows, combustion and reaction processes, fluid displacements and the effect of instabilities and heterogeneities and the flow of fluids with yield stress. These find respective applications in foamy oils, the evolution of dissolved gas, internal steam drives, the mechanics of concurrent and countercurrent vapor-liquid flows, associated with thermal methods and steam injection, such as SAGD, the in-situ combustion, the upscaling of displacements in heterogeneous media and the flow of foams, Bingham plastics and heavy oils in porous media and the development of wormholes during cold production.

  10. Multiscale Modeling of Poromechanics in Geologic Media

    Science.gov (United States)

    Castelletto, N.; Hajibeygi, H.; Klevtsov, S.; Tchelepi, H.

    2017-12-01

    We describe a hybrid MultiScale Finite Element-Finite Volume (h-MSFE-FV) framework for the simulation of single-phase Darcy flow through deformable porous media that exhibit highly heterogeneous poromechanical properties over a wide range of length scales. In such systems, high resolution characterizations are a key requirement to obtain reliable modeling predictions and motivate the development of multiscale solution strategies to cope with the computational burden. A coupled two-field fine-scale mixed FE-FV discretization of the governing equations, namely conservation laws of linear momentum and mass, is first implemented based on a displacement-pressure formulation. After imposing a coarse-scale grid on the given fine-scale problem, for the MSFE displacement stage, the coarse-scale basis functions are obtained by solving local equilibrium problems within coarse elements. Such MSFE stage is then coupled with the MSFV method for flow, in which a dual-coarse grid is introduced to obtain approximate but conservative multiscale solutions. Robustness and accuracy of the proposed multiscale framework is demonstrated using a variety of challenging test problems.

  11. Direct numerical simulation of annular flows

    Science.gov (United States)

    Batchvarov, Assen; Kahouadji, Lyes; Chergui, Jalel; Juric, Damir; Shin, Seungwon; Craster, Richard V.; Matar, Omar K.

    2017-11-01

    Vertical counter-current two-phase flows are investigated using direct numerical simulations. The computations are carried out using Blue, a front-tracking-based CFD solver. Preliminary results show good qualitative agreement with experimental observations in terms of interfacial phenomena; these include three-dimensional, large-amplitude wave formation, the development of long ligaments, and droplet entrainment. The flooding phenomena in these counter current systems are closely investigated. The onset of flooding in our simulations is compared to existing empirical correlations such as Kutateladze-type and Wallis-type. The effect of varying tube diameter and fluid properties on the flooding phenomena is also investigated in this work. EPSRC, UK, MEMPHIS program Grant (EP/K003976/1), RAEng Research Chair (OKM).

  12. A multi-scale experimental and simulation approach for fractured subsurface systems

    Science.gov (United States)

    Viswanathan, H. S.; Carey, J. W.; Frash, L.; Karra, S.; Hyman, J.; Kang, Q.; Rougier, E.; Srinivasan, G.

    2017-12-01

    Fractured systems play an important role in numerous subsurface applications including hydraulic fracturing, carbon sequestration, geothermal energy and underground nuclear test detection. Fractures that range in scale from microns to meters and their structure control the behavior of these systems which provide over 85% of our energy and 50% of US drinking water. Determining the key mechanisms in subsurface fractured systems has been impeded due to the lack of sophisticated experimental methods to measure fracture aperture and connectivity, multiphase permeability, and chemical exchange capacities at the high temperature, pressure, and stresses present in the subsurface. In this study, we developed and use microfluidic and triaxial core flood experiments required to reveal the fundamental dynamics of fracture-fluid interactions. In addition we have developed high fidelity fracture propagation and discrete fracture network flow models to simulate these fractured systems. We also have developed reduced order models of these fracture simulators in order to conduct uncertainty quantification for these systems. We demonstrate an integrated experimental/modeling approach that allows for a comprehensive characterization of fractured systems and develop models that can be used to optimize the reservoir operating conditions over a range of subsurface conditions.

  13. Differential Geometry Based Multiscale Models

    Science.gov (United States)

    Wei, Guo-Wei

    2010-01-01

    Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that

  14. Differential geometry based multiscale models.

    Science.gov (United States)

    Wei, Guo-Wei

    2010-08-01

    Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atomistic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier-Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson-Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson-Nernst-Planck equations that are

  15. Multiscale Cancer Modeling

    Science.gov (United States)

    Macklin, Paul; Cristini, Vittorio

    2013-01-01

    Simulating cancer behavior across multiple biological scales in space and time, i.e., multiscale cancer modeling, is increasingly being recognized as a powerful tool to refine hypotheses, focus experiments, and enable more accurate predictions. A growing number of examples illustrate the value of this approach in providing quantitative insight on the initiation, progression, and treatment of cancer. In this review, we introduce the most recent and important multiscale cancer modeling works that have successfully established a mechanistic link between different biological scales. Biophysical, biochemical, and biomechanical factors are considered in these models. We also discuss innovative, cutting-edge modeling methods that are moving predictive multiscale cancer modeling toward clinical application. Furthermore, because the development of multiscale cancer models requires a new level of collaboration among scientists from a variety of fields such as biology, medicine, physics, mathematics, engineering, and computer science, an innovative Web-based infrastructure is needed to support this growing community. PMID:21529163

  16. An approach to multiscale modelling with graph grammars.

    Science.gov (United States)

    Ong, Yongzhi; Streit, Katarína; Henke, Michael; Kurth, Winfried

    2014-09-01

    Functional-structural plant models (FSPMs) simulate biological processes at different spatial scales. Methods exist for multiscale data representation and modification, but the advantages of using multiple scales in the dynamic aspects of FSPMs remain unclear. Results from multiscale models in various other areas of science that share fundamental modelling issues with FSPMs suggest that potential advantages do exist, and this study therefore aims to introduce an approach to multiscale modelling in FSPMs. A three-part graph data structure and grammar is revisited, and presented with a conceptual framework for multiscale modelling. The framework is used for identifying roles, categorizing and describing scale-to-scale interactions, thus allowing alternative approaches to model development as opposed to correlation-based modelling at a single scale. Reverse information flow (from macro- to micro-scale) is catered for in the framework. The methods are implemented within the programming language XL. Three example models are implemented using the proposed multiscale graph model and framework. The first illustrates the fundamental usage of the graph data structure and grammar, the second uses probabilistic modelling for organs at the fine scale in order to derive crown growth, and the third combines multiscale plant topology with ozone trends and metabolic network simulations in order to model juvenile beech stands under exposure to a toxic trace gas. The graph data structure supports data representation and grammar operations at multiple scales. The results demonstrate that multiscale modelling is a viable method in FSPM and an alternative to correlation-based modelling. Advantages and disadvantages of multiscale modelling are illustrated by comparisons with single-scale implementations, leading to motivations for further research in sensitivity analysis and run-time efficiency for these models.

  17. Two Phase Flow Simulation Using Cellular Automata

    International Nuclear Information System (INIS)

    Marcel, C.P.

    2002-01-01

    The classical mathematical treatment of two-phase flows is based on the average of the conservation equations for each phase.In this work, a complementary approach to the modeling of these systems based on statistical population balances of aut omata sets is presented.Automata are entities defined by mathematical states that change following iterative rules representing interactions with the neighborhood.A model of automata for two-phase flow simulation is presented.This model consists of fie lds of virtual spheres that change their volumes and move around a certain environment.The model is more general than the classical cellular automata in two respects: the grid of cellular automata is dismissed in favor of a trajectory generator, and the rules of interaction involve parameters representing the actual physical interactions between phases.Automata simulation was used to study unsolved two-phase flow problems involving high heat flux rates. One system described in this work consists of a vertical channel with saturated water at normal pressure heated from the lower surface.The heater causes water to boil and starts the bubble production.We used cellular automata to describe two-phase flows and the interaction with the heater.General rule s for such cellular automata representing bubbles moving in stagnant liquid were used, with special attention to correct modeling of different mechanisms of heat transfer.The results of the model were compared to previous experiments and correlations finding good agreement.One of the most important findings is the confirmation of Kutateladze's idea about a close relation between the start of critical heat flux and a change in the flow's topology.This was analyzed using a control volume located in the upper surface of the heater.A strong decrease in the interfacial surface just before the CHF start was encountered.The automata describe quite well some characteristic parameters such as the shape of the local void fraction in the

  18. Distributed simulation of mixing flow of dough

    International Nuclear Information System (INIS)

    Baloch, A.

    2005-01-01

    This paper reports on a study concerned with the numerical simulation of incompressible complex mixing flows of viscoelastic fluids is of industrial importance, particularly relevance in the food processing industry, such as occurs in dough mixing. The flows considered are in a complex domain setting. The present problem is one of this form, expressed as the flow between an outer rotating cylindrical vessel all and a stationary cylindrical/stirrers. The context is one of mixing with in a cylindrical vessel, where stirrers are located on the mixing vessel lid, and placed in a concentric/eccentric position with respect to the central cylindrical axis of the vessel. Here, the motion is considered as driven by the rotation of the outer vessel wall, with various stirrer locations. Two dough mixers at various rotation speeds are studied; one with one stirrer and the other with two stirrers. With a singular circular stirrer, an eccentric configuration is adopted. A further eccentric case with two circular stirrers is also contrasted against the above, where a symmetrical arrangement is assumed. Numerical simulations are based on two dimensions in the cylindrical polar co-ordinates system. The results reflected close agreement with the equivalent experimental results. The motivation for this work is to develop and advance technology to model the mixing of dough. The ultimate target is to predict and adjust the design of dough mixers, so that optimal dough processing may be achieved notably, with reference to work input on the dough. The hardware platform is a network combination of homogeneous Intel Linux clusters of workstations. A semi-implicit time-stepping Taylor-Galerkin scheme is employed with PVM (Parallel Virtual Machine) message passing libraries as the message passing protocol. Parallel results are compared against single processor (sequentially) solutions, using the parallelism paradigm of domain decomposition. Linear speed-up with the number of processors is

  19. Zonal Detached-Eddy Simulation of Turbulent Unsteady Flow over Iced Airfoils

    KAUST Repository

    Zhang, Yue

    2015-07-23

    This paper presentsamultiscale finite-element formulation for the second modeofzonal detached-eddy simulation. The multiscale formulation corrects the lack of stability of the standard Galerkin formulation by incorporating the effect of unresolved scales to the grid (resolved) scales. The stabilization terms arise naturally and are free of userdefined stability parameters. Validation of the method is accomplished via the turbulent flow over tandem cylinders. The boundary-layer separation, free shear-layer rollup, vortex shedding from the upstream cylinder, and interaction with the downstream cylinder are well reproduced. Good agreement with experimental measurements gives credence to the accuracy of zonal detached-eddy simulation in modeling turbulent separated flows. A comprehensive study is then conducted on the performance degradation of ice-contaminated airfoils. NACA 23012 airfoil with a spanwise ice ridge and Gates Learjet Corporation-305 airfoil with a leading-edge horn-shape glaze ice are selected for investigation. Appropriate spanwise domain size and sufficient grid density are determined to enhance the reliability of the simulations. A comparison of lift coefficient and flowfield variables demonstrates the added advantage that the zonal detached-eddy simulation model brings to the Spalart-Allmaras turbulence model. Spectral analysis and instantaneous visualization of turbulent structures are also highlighted via zonal detached-eddy simulation. Copyright © 2015 by the CFD Lab of McGill University. Published by the American Institute of Aeronautics and Astronautics, Inc.

  20. Variable High Order Multiblock Overlapping Grid Methods for Mixed Steady and Unsteady Multiscale Viscous Flows

    Science.gov (United States)

    Sjogreen, Bjoern; Yee, H. C.

    2007-01-01

    Flows containing steady or nearly steady strong shocks in parts of the flow field, and unsteady turbulence with shocklets on other parts of the flow field are difficult to capture accurately and efficiently employing the same numerical scheme even under the multiblock grid or adaptive grid refinement framework. On one hand, sixth-order or higher shock-capturing methods are appropriate for unsteady turbulence with shocklets. On the other hand, lower order shock-capturing methods are more effective for strong steady shocks in terms of convergence. In order to minimize the shortcomings of low order and high order shock-capturing schemes for the subject flows,a multi- block overlapping grid with different orders of accuracy on different blocks is proposed. Test cases to illustrate the performance of the new solver are included.

  1. The Multiscale Interaction of Vibrational Energy Transfer and Turbulent Combustion in Supersonic Flows

    Science.gov (United States)

    2017-04-04

    comply with a collection of information   if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE...µm in order to facilitate the flow diagnostics. The center jet flow issues through a CNC- machined stainless nozzle, which can be replaced to provide...the mixing in the shear layer, which will be used to compare with the relaxation time of the vibrational energy, was defined as the eddy turnover time

  2. A method for identifying gas-liquid two-phase flow patterns on the basis of wavelet packet multi-scale information entropy and HMM

    International Nuclear Information System (INIS)

    Zhou Yunlong; Zhang Xueqing; Gao Yunpeng; Cheng Yue

    2009-01-01

    For studying flow regimes of gas/liquid two-phase in a vertical upward pipe, the conductance fluctuation information of four typical flow regimes was collected by a measuring the system with self-made multiple conductivity probes. Owing to the non-stationarity of conductance fluctuation signals of gas-liquid two-phase flow, a kind of' flow regime identification method based on wavelet packet Multi-scale Information Entropy and Hidden Markov Model (HMM) was put forward. First of all, the collected conductance fluctuation signals were decomposed into eight different frequency bands signals. Secondly, the wavelet packet multi-scale information entropy of different frequency bands signals were regarded as the input characteristic vectors of all states HMM which had been trained. In the end the regime identification of' the gas-liquid two-phase flow could be performed. The study showed that the method that HMM was applied to identify the flow regime was superior to the one that BP neural network was used, and the results proved that the method was efficient and feasible. (authors)

  3. Modeling and Simulation of High Dimensional Stochastic Multiscale PDE Systems at the Exascale

    Energy Technology Data Exchange (ETDEWEB)

    Kevrekidis, Ioannis [Princeton Univ., NJ (United States)

    2017-03-22

    The thrust of the proposal was to exploit modern data-mining tools in a way that will create a systematic, computer-assisted approach to the representation of random media -- and also to the representation of the solutions of an array of important physicochemical processes that take place in/on such media. A parsimonious representation/parametrization of the random media links directly (via uncertainty quantification tools) to good sampling of the distribution of random media realizations. It also links directly to modern multiscale computational algorithms (like the equation-free approach that has been developed in our group) and plays a crucial role in accelerating the scientific computation of solutions of nonlinear PDE models (deterministic or stochastic) in such media – both solutions in particular realizations of the random media, and estimation of the statistics of the solutions over multiple realizations (e.g. expectations).

  4. Individual-specific multi-scale finite element simulation of cortical bone of human proximal femur

    International Nuclear Information System (INIS)

    Ascenzi, Maria-Grazia; Kawas, Neal P.; Lutz, Andre; Kardas, Dieter; Nackenhorst, Udo; Keyak, Joyce H.

    2013-01-01

    We present an innovative method to perform multi-scale finite element analyses of the cortical component of the femur using the individual’s (1) computed tomography scan; and (2) a bone specimen obtained in conjunction with orthopedic surgery. The method enables study of micro-structural characteristics regulating strains and stresses under physiological loading conditions. The analysis of the micro-structural scenarios that cause variation of strain and stress is the first step in understanding the elevated strains and stresses in bone tissue, which are indicative of higher likelihood of micro-crack formation in bone, implicated in consequent remodeling or macroscopic bone fracture. Evidence that micro-structure varies with clinical history and contributes in significant, but poorly understood, ways to bone function, motivates the method’s development, as does need for software tools to investigate relationships between macroscopic loading and micro-structure. Three applications – varying region of interest, bone mineral density, and orientation of collagen type I, illustrate the method. We show, in comparison between physiological loading and simple compression of a patient’s femur, that strains computed at the multi-scale model’s micro-level: (i) differ; and (ii) depend on local collagen-apatite orientation and degree of calcification. Our findings confirm the strain concentration role of osteocyte lacunae, important for mechano-transduction. We hypothesize occurrence of micro-crack formation, leading either to remodeling or macroscopic fracture, when the computed strains exceed the elastic range observed in micro-structural testing

  5. Individual-specific multi-scale finite element simulation of cortical bone of human proximal femur

    Energy Technology Data Exchange (ETDEWEB)

    Ascenzi, Maria-Grazia, E-mail: mgascenzi@mednet.ucla.edu [UCLA/Orthopaedic Hospital, Department of Orthopaedic Surgery, Rehabilitation Bldg, Room 22-69, 1000 Veteran Avenue, University of California, Los Angeles, CA 90095 (United States); Kawas, Neal P., E-mail: nealkawas@ucla.edu [UCLA/Orthopaedic Hospital, Department of Orthopaedic Surgery, Rehabilitation Bldg, Room 22-69, 1000 Veteran Avenue, University of California, Los Angeles, CA 90095 (United States); Lutz, Andre, E-mail: andre.lutz@hotmail.de [Institute of Biomechanics and Numerical Mechanics, Leibniz University Hannover, 30167 Hannover (Germany); Kardas, Dieter, E-mail: kardas@ibnm.uni-hannover.de [ContiTech Vibration Control, Jaedekamp 30 None, 30419 Hannover (Germany); Nackenhorst, Udo, E-mail: nackenhorst@ibnm.uni-hannover.de [Institute of Biomechanics and Numerical Mechanics, Leibniz University Hannover, 30167 Hannover (Germany); Keyak, Joyce H., E-mail: jhkeyak@uci.edu [Department of Radiological Sciences, Medical Sciences I, Bldg 811, Room B140, University of California, Irvine, CA 92697-5000 (United States)

    2013-07-01

    We present an innovative method to perform multi-scale finite element analyses of the cortical component of the femur using the individual’s (1) computed tomography scan; and (2) a bone specimen obtained in conjunction with orthopedic surgery. The method enables study of micro-structural characteristics regulating strains and stresses under physiological loading conditions. The analysis of the micro-structural scenarios that cause variation of strain and stress is the first step in understanding the elevated strains and stresses in bone tissue, which are indicative of higher likelihood of micro-crack formation in bone, implicated in consequent remodeling or macroscopic bone fracture. Evidence that micro-structure varies with clinical history and contributes in significant, but poorly understood, ways to bone function, motivates the method’s development, as does need for software tools to investigate relationships between macroscopic loading and micro-structure. Three applications – varying region of interest, bone mineral density, and orientation of collagen type I, illustrate the method. We show, in comparison between physiological loading and simple compression of a patient’s femur, that strains computed at the multi-scale model’s micro-level: (i) differ; and (ii) depend on local collagen-apatite orientation and degree of calcification. Our findings confirm the strain concentration role of osteocyte lacunae, important for mechano-transduction. We hypothesize occurrence of micro-crack formation, leading either to remodeling or macroscopic fracture, when the computed strains exceed the elastic range observed in micro-structural testing.

  6. Multiscale Modeling of Blood Flow: Coupling Finite Elements with Smoothed Dissipative Particle Dynamics

    KAUST Repository

    Moreno Chaparro, Nicolas; Vignal, Philippe; Li, Jun; Calo, Victor M.

    2013-01-01

    A variational multi scale approach to model blood flow through arteries is proposed. A finite element discretization to represent the coarse scales (macro size), is coupled to smoothed dissipative particle dynamics that captures the fine scale features (micro scale). Blood is assumed to be incompressible, and flow is described through the Navier Stokes equation. The proposed cou- pling is tested with two benchmark problems, in fully coupled systems. Further refinements of the model can be incorporated in order to explicitly include blood constituents and non-Newtonian behavior. The suggested algorithm can be used with any particle-based method able to solve the Navier-Stokes equation.

  7. Multiscale Modeling of Blood Flow: Coupling Finite Elements with Smoothed Dissipative Particle Dynamics

    KAUST Repository

    Moreno Chaparro, Nicolas

    2013-06-01

    A variational multi scale approach to model blood flow through arteries is proposed. A finite element discretization to represent the coarse scales (macro size), is coupled to smoothed dissipative particle dynamics that captures the fine scale features (micro scale). Blood is assumed to be incompressible, and flow is described through the Navier Stokes equation. The proposed cou- pling is tested with two benchmark problems, in fully coupled systems. Further refinements of the model can be incorporated in order to explicitly include blood constituents and non-Newtonian behavior. The suggested algorithm can be used with any particle-based method able to solve the Navier-Stokes equation.

  8. Large eddy simulation of cavitating flows

    Science.gov (United States)

    Gnanaskandan, Aswin; Mahesh, Krishnan

    2014-11-01

    Large eddy simulation on unstructured grids is used to study hydrodynamic cavitation. The multiphase medium is represented using a homogeneous equilibrium model that assumes thermal equilibrium between the liquid and the vapor phase. Surface tension effects are ignored and the governing equations are the compressible Navier Stokes equations for the liquid/vapor mixture along with a transport equation for the vapor mass fraction. A characteristic-based filtering scheme is developed to handle shocks and material discontinuities in non-ideal gases and mixtures. A TVD filter is applied as a corrector step in a predictor-corrector approach with the predictor scheme being non-dissipative and symmetric. The method is validated for canonical one dimensional flows and leading edge cavitation over a hydrofoil, and applied to study sheet to cloud cavitation over a wedge. This work is supported by the Office of Naval Research.

  9. Multi-scale modeling of dispersed gas-liquid two-phase flows

    NARCIS (Netherlands)

    Deen, N.G.; van den Hengel, E.I.V.; van Sint Annaland, M.; Kuipers, J.A.M.

    2004-01-01

    In this work the status of computational modeling of bubbly flows is reviewed. The theory of four different models is introduced and typical examples are given illustrating the capabilities of these models. The volume of fluid model and the front tracking model are used to investigate the behavior

  10. Memory of jamming – multiscale flow in soft and granular matter

    NARCIS (Netherlands)

    Kumar, Nishant; Luding, Stefan

    2015-01-01

    Soft, disordered, micro-structured materials are ubiquitous in nature and industry, and are different from ordinary fluids or solids, with unusual, interesting static and flow properties. The transition from fluid to solid - at the so-called jamming density - features a multitude of complex

  11. INVESTIGATION OF MULTISCALE AND MULTIPHASE FLOW, TRANSPORT AND REACTION IN HEAVY OIL RECOVERY PROCESSES

    Energy Technology Data Exchange (ETDEWEB)

    Yannis C. Yortsos

    2003-02-01

    This is final report for contract DE-AC26-99BC15211. The report describes progress made in the various thrust areas of the project, which include internal drives for oil recovery, vapor-liquid flows, combustion and reaction processes and the flow of fluids with yield stress. The report consists mainly of a compilation of various topical reports, technical papers and research reports published produced during the three-year project, which ended on May 6, 2002 and was no-cost extended to January 5, 2003. Advances in multiple processes and at various scales are described. In the area of internal drives, significant research accomplishments were made in the modeling of gas-phase growth driven by mass transfer, as in solution-gas drive, and by heat transfer, as in internal steam drives. In the area of vapor-liquid flows, we studied various aspects of concurrent and countercurrent flows, including stability analyses of vapor-liquid counterflow, and the development of novel methods for the pore-network modeling of the mobilization of trapped phases and liquid-vapor phase changes. In the area of combustion, we developed new methods for the modeling of these processes at the continuum and pore-network scales. These models allow us to understand a number of important aspects of in-situ combustion, including steady-state front propagation, multiple steady-states, effects of heterogeneity and modes of combustion (forward or reverse). Additional aspects of reactive transport in porous media were also studied. Finally, significant advances were made in the flow and displacement of non-Newtonian fluids with Bingham plastic rheology, which is characteristic of various heavy oil processes. Various accomplishments in generic displacements in porous media and corresponding effects of reservoir heterogeneity are also cited.

  12. Traffic flow dynamics. Data, models and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Treiber, Martin [Technische Univ. Dresden (Germany). Inst. fuer Wirtschaft und Verkehr; Kesting, Arne [TomTom Development Germany GmbH, Berlin (Germany)

    2013-07-01

    First comprehensive textbook of this fascinating interdisciplinary topic which explains advances in a way that it is easily accessible to engineering, physics and math students. Presents practical applications of traffic theory such as driving behavior, stability analysis, stop-and-go waves, and travel time estimation. Presents the topic in a novel and systematic way by addressing both microscopic and macroscopic models with a focus on traffic instabilities. Revised and extended edition of the German textbook ''Verkehrsdynamik und -simulation''. This textbook provides a comprehensive and instructive coverage of vehicular traffic flow dynamics and modeling. It makes this fascinating interdisciplinary topic, which to date was only documented in parts by specialized monographs, accessible to a broad readership. Numerous figures and problems with solutions help the reader to quickly understand and practice the presented concepts. This book is targeted at students of physics and traffic engineering and, more generally, also at students and professionals in computer science, mathematics, and interdisciplinary topics. It also offers material for project work in programming and simulation at college and university level. The main part, after presenting different categories of traffic data, is devoted to a mathematical description of the dynamics of traffic flow, covering macroscopic models which describe traffic in terms of density, as well as microscopic many-particle models in which each particle corresponds to a vehicle and its driver. Focus chapters on traffic instabilities and model calibration/validation present these topics in a novel and systematic way. Finally, the theoretical framework is shown at work in selected applications such as traffic-state and travel-time estimation, intelligent transportation systems, traffic operations management, and a detailed physics-based model for fuel consumption and emissions.

  13. Cerebral blood flow simulations in realistic geometries

    Directory of Open Access Journals (Sweden)

    Szopos Marcela

    2012-04-01

    Full Text Available The aim of this work is to perform the computation of the blood flow in all the cerebral network, obtained from medical images as angiographies. We use free finite elements codes as FreeFEM++. We first test the code on analytical solutions in simplified geometries. Then, we study the influence of boundary conditions on the flow and we finally perform first computations on realistic meshes. L’objectif est ici de simuler l’écoulement sanguin dans tout le réseau cérébral (artériel et veineux obtenu à partir d’angiographies cérébrales 3D à l’aide de logiciels d’éléments finis libres, comme FreeFEM++. Nous menons d’abord une étude détaillée des résultats sur des solutions analytiques et l’influence des conditions limites à imposer dans des géométries simplifiées avant de travailler sur les maillages réalistes.

  14. Multiscale optical simulation settings: challenging applications handled with an iterative ray-tracing FDTD interface method.

    Science.gov (United States)

    Leiner, Claude; Nemitz, Wolfgang; Schweitzer, Susanne; Kuna, Ladislav; Wenzl, Franz P; Hartmann, Paul; Satzinger, Valentin; Sommer, Christian

    2016-03-20

    We show that with an appropriate combination of two optical simulation techniques-classical ray-tracing and the finite difference time domain method-an optical device containing multiple diffractive and refractive optical elements can be accurately simulated in an iterative simulation approach. We compare the simulation results with experimental measurements of the device to discuss the applicability and accuracy of our iterative simulation procedure.

  15. Multi-scale diffuse interface modeling of multi-component two-phase flow with partial miscibility

    KAUST Repository

    Kou, Jisheng; Sun, Shuyu

    2016-01-01

    In this paper, we introduce a diffuse interface model to simulate multi-component two-phase flow with partial miscibility based on a realistic equation of state (e.g. Peng-Robinson equation of state). Because of partial miscibility, thermodynamic

  16. Large-eddy simulations for turbulent flows

    International Nuclear Information System (INIS)

    Husson, S.

    2007-07-01

    The aim of this work is to study the impact of thermal gradients on a turbulent channel flow with imposed wall temperatures and friction Reynolds numbers of 180 and 395. In this configuration, temperature variations can be strong and induce significant variations of the fluid properties. We consider the low Mach number equations and carry out large eddy simulations. We first validate our simulations thanks to comparisons of some of our LES results with DNS data. Then, we investigate the influence of the variations of the conductivity and the viscosity and show that we can assume these properties constant only for weak temperature gradients. We also study the thermal sub-grid-scale modelling and find no difference when the sub-grid-scale Prandtl number is taken constant or dynamically calculated. The analysis of the effects of strongly increasing the temperature ratio mainly shows a dissymmetry of the profiles. The physical mechanism responsible of these modifications is explained. Finally, we use semi-local scaling and the Van Driest transformation and we show that they lead to a better correspondence of the low and high temperature ratios profiles. (author)

  17. Investigation of Multiscale and Multiphase Flow, Transport and Reaction in Heavy Oil Recovery Process

    Energy Technology Data Exchange (ETDEWEB)

    Yortsos, Yanis C.; Akkutlu, Yucel; Amilik, Pouya; Kechagia, Persefoni; Lu, Chuan; Shariati, Maryam; Tsimpanogiannis, Ioannis; Zhan, Lang

    2000-01-19

    The emphasis of this work was on investigating the mechanisms and factors that control the recovery of heavy oil, with the objective to improve recovery efficiencies. For this purpose, the interaction of flow, transport and reaction at various scales (from the pore-network to the field scales) were studied. Particular mechanisms investigated included the onset of gas flow in foamy oil production and in in-situ steam drive, gravity drainage in steam process, the development of sustained combustion fronts and the propagation of foams in porous media. Analytical, computational and experimental methods were utilized to advance the state of the art in heavy oil recovery. Successful completion of this research was expected to lead to improvements in the recovery efficiency of various heavy oil processes.

  18. Nonlocal multi-scale traffic flow models: analysis beyond vector spaces

    Directory of Open Access Journals (Sweden)

    Peter E. Kloeden

    2016-08-01

    Full Text Available Abstract Realistic models of traffic flow are nonlinear and involve nonlocal effects in balance laws. Flow characteristics of different types of vehicles, such as cars and trucks, need to be described differently. Two alternatives are used here, $$L^p$$ L p -valued Lebesgue measurable density functions and signed Radon measures. The resulting solution spaces are metric spaces that do not have a linear structure, so the usual convenient methods of functional analysis are no longer applicable. Instead ideas from mutational analysis will be used, in particular the method of Euler compactness will be applied to establish the well-posedness of the nonlocal balance laws. This involves the concatenation of solutions of piecewise linear systems on successive time subintervals obtained by freezing the nonlinear nonlocal coefficients to their values at the start of each subinterval. Various compactness criteria lead to a convergent subsequence. Careful estimates of the linear systems are needed to implement this program.

  19. Investigation of Multiscale and Multiphase Flow, Transport and Reaction in Heavy Oil Recovery Processes; SEMIANNUAL

    International Nuclear Information System (INIS)

    Yorstos, Yanis C.

    2002-01-01

    The emphasis of this work was on investigating the mechanisms and factors that control the recovery of heavy oil with the objective to improve recovery efficiencies. For this purpose the interaction of flow transport and reaction at various scales from the pore network to the field scales were studied. Particular mechanisms to be investigated included the onset of gas flow in foamy oil production and in in-situ steam drive, gravity drainage in steam processes, the development of sustained combustion fronts and the propagation of foams in porous media. Analytical, computational and experimental methods were utilized to advance the state of the art in heavy oil recovery. Successful completion of this research was expected to lead to improvements in the Recovery efficiency of various heavy oil processes

  20. A computational systems biology software platform for multiscale modeling and simulation: Integrating whole-body physiology, disease biology, and molecular reaction networks

    Directory of Open Access Journals (Sweden)

    Thomas eEissing

    2011-02-01

    Full Text Available Today, in silico studies and trial simulations already complement experimental approaches in pharmaceutical R&D and have become indispensable tools for decision making and communication with regulatory agencies. While biology is multi-scale by nature, project work and software tools usually focus on isolated aspects of drug action, such as pharmacokinetics at the organism scale or pharmacodynamic interaction on the molecular level. We present a modeling and simulation software platform consisting of PK-Sim® and MoBi® capable of building and simulating models that integrate across biological scales. A prototypical multiscale model for the progression of a pancreatic tumor and its response to pharmacotherapy is constructed and virtual patients are treated with a prodrug activated by hepatic metabolization. Tumor growth is driven by signal transduction leading to cell cycle transition and proliferation. Free tumor concentrations of the active metabolite inhibit Raf kinase in the signaling cascade and thereby cell cycle progression. In a virtual clinical study, the individual therapeutic outcome of the chemotherapeutic intervention is simulated for a large population with heterogeneous genomic background. Thereby, the platform allows efficient model building and integration of biological knowledge and prior data from all biological scales. Experimental in vitro model systems can be linked with observations in animal experiments and clinical trials. The interplay between patients, diseases, and drugs and topics with high clinical relevance such as the role of pharmacogenomics, drug-drug or drug-metabolite interactions can be addressed using this mechanistic, insight driven multiscale modeling approach.

  1. SISGR: Multiscale Modeling of Multiphase Flow, Transport, and Reactions in Porous Medium Systems

    Energy Technology Data Exchange (ETDEWEB)

    Miller, Cass T. [Univ. of North Carolina, Chapel Hill, NC (United States); Gray, William G. [Univ. of North Carolina, Chapel Hill, NC (United States)

    2017-02-28

    The purpose of this section is to summarize the progress made on this project during the previous funding cycle and to summarize the current state of our work. Advancements have been made in theory, microscale simulation, evaluation and validation of models, applications, and dissemination of research. Each of these areas are summarized in turn in the sections that follow.

  2. A software framework for process flow execution of stochastic multi-scale integrated models

    NARCIS (Netherlands)

    Schmitz, Oliver; de Kok, Jean Luc; Karssenberg, Derek

    2016-01-01

    Dynamic environmental models use a state transition function, external inputs and parameters to simulate the change of real-world processes over time. Modellers specify the state transition function and the external inputs required in the process calculation of each time step in a component model, a

  3. Direct numerical simulation of turbulent reacting flows

    Energy Technology Data Exchange (ETDEWEB)

    Chen, J.H. [Sandia National Laboratories, Livermore, CA (United States)

    1993-12-01

    The development of turbulent combustion models that reflect some of the most important characteristics of turbulent reacting flows requires knowledge about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between the turbulence and the chemistry is so strong in certain regimes that is is very difficult to isolate the role played by one individual phenomenon. Direct numerical simulation (DNS) is an extremely useful tool to study in detail the turbulence-chemistry interactions in certain well defined regimes. Globally, non-premixed flames are controlled by two limiting cases: the fast chemistry limit, where the turbulent fluctuations. In between these two limits, finite-rate chemical effects are important and the turbulence interacts strongly with the chemical processes. This regime is important because industrial burners operate in regimes in which, locally the flame undergoes extinction, or is at least in some nonequilibrium condition. Furthermore, these nonequilibrium conditions strongly influence the production of pollutants. To quantify the finite-rate chemistry effect, direct numerical simulations are performed to study the interaction between an initially laminar non-premixed flame and a three-dimensional field of homogeneous isotropic decaying turbulence. Emphasis is placed on the dynamics of extinction and on transient effects on the fine scale mixing process. Differential molecular diffusion among species is also examined with this approach, both for nonreacting and reacting situations. To address the problem of large-scale mixing and to examine the effects of mean shear, efforts are underway to perform large eddy simulations of round three-dimensional jets.

  4. Meshless Method for Simulation of Compressible Flow

    Science.gov (United States)

    Nabizadeh Shahrebabak, Ebrahim

    In the present age, rapid development in computing technology and high speed supercomputers has made numerical analysis and computational simulation more practical than ever before for large and complex cases. Numerical simulations have also become an essential means for analyzing the engineering problems and the cases that experimental analysis is not practical. There are so many sophisticated and accurate numerical schemes, which do these simulations. The finite difference method (FDM) has been used to solve differential equation systems for decades. Additional numerical methods based on finite volume and finite element techniques are widely used in solving problems with complex geometry. All of these methods are mesh-based techniques. Mesh generation is an essential preprocessing part to discretize the computation domain for these conventional methods. However, when dealing with mesh-based complex geometries these conventional mesh-based techniques can become troublesome, difficult to implement, and prone to inaccuracies. In this study, a more robust, yet simple numerical approach is used to simulate problems in an easier manner for even complex problem. The meshless, or meshfree, method is one such development that is becoming the focus of much research in the recent years. The biggest advantage of meshfree methods is to circumvent mesh generation. Many algorithms have now been developed to help make this method more popular and understandable for everyone. These algorithms have been employed over a wide range of problems in computational analysis with various levels of success. Since there is no connectivity between the nodes in this method, the challenge was considerable. The most fundamental issue is lack of conservation, which can be a source of unpredictable errors in the solution process. This problem is particularly evident in the presence of steep gradient regions and discontinuities, such as shocks that frequently occur in high speed compressible flow

  5. simulation of vertical water flow through vadose zone

    African Journals Online (AJOL)

    HOD

    Simulation of vertical water flow representing the release of water from the vadose zone to the aquifer of surroundings ... ground water pollution from agricultural, industrial and municipal .... Peak Flow Characteristics of Wyoming. Streams: US ...

  6. Modeling and Monitoring Terrestrial Primary Production in a Changing Global Environment: Toward a Multiscale Synthesis of Observation and Simulation

    Directory of Open Access Journals (Sweden)

    Shufen Pan

    2014-01-01

    Full Text Available There is a critical need to monitor and predict terrestrial primary production, the key indicator of ecosystem functioning, in a changing global environment. Here we provide a brief review of three major approaches to monitoring and predicting terrestrial primary production: (1 ground-based field measurements, (2 satellite-based observations, and (3 process-based ecosystem modelling. Much uncertainty exists in the multi-approach estimations of terrestrial gross primary production (GPP and net primary production (NPP. To improve the capacity of model simulation and prediction, it is essential to evaluate ecosystem models against ground and satellite-based measurements and observations. As a case, we have shown the performance of the dynamic land ecosystem model (DLEM at various scales from site to region to global. We also discuss how terrestrial primary production might respond to climate change and increasing atmospheric CO2 and uncertainties associated with model and data. Further progress in monitoring and predicting terrestrial primary production requires a multiscale synthesis of observations and model simulations. In the Anthropocene era in which human activity has indeed changed the Earth’s biosphere, therefore, it is essential to incorporate the socioeconomic component into terrestrial ecosystem models for accurately estimating and predicting terrestrial primary production in a changing global environment.

  7. A multiscale approach to simulating the conformational properties of unbound multi-C₂H₂ zinc finger proteins.

    Science.gov (United States)

    Liu, Lei; Wade, Rebecca C; Heermann, Dieter W

    2015-09-01

    The conformational properties of unbound multi-Cys2 His2 (mC2H2) zinc finger proteins, in which zinc finger domains are connected by flexible linkers, are studied by a multiscale approach. Three methods on different length scales are utilized. First, atomic detail molecular dynamics simulations of one zinc finger and its adjacent flexible linker confirmed that the zinc finger is more rigid than the flexible linker. Second, the end-to-end distance distributions of mC2H2 zinc finger proteins are computed using an efficient atomistic pivoting algorithm, which only takes excluded volume interactions into consideration. The end-to-end distance distribution gradually changes its profile, from left-tailed to right-tailed, as the number of zinc fingers increases. This is explained by using a worm-like chain model. For proteins of a few zinc fingers, an effective bending constraint favors an extended conformation. Only for proteins containing more than nine zinc fingers, is a somewhat compacted conformation preferred. Third, a mesoscale model is modified to study both the local and the global conformational properties of multi-C2H2 zinc finger proteins. Simulations of the CCCTC-binding factor (CTCF), an important mC2H2 zinc finger protein for genome spatial organization, are presented. © 2015 Wiley Periodicals, Inc.

  8. A novel domain overlapping strategy for the multiscale coupling of CFD with 1D system codes with applications to transient flows

    International Nuclear Information System (INIS)

    Grunloh, T.P.; Manera, A.

    2016-01-01

    Highlights: • A novel domain overlapping coupling method is presented. • Method calculates closure coefficients for system codes based on CFD results. • Convergence and stability are compared with a domain decomposition implementation. • Proposed method is tested in several 1D cases. • Proposed method found to exhibit more favorable convergence and stability behavior. - Abstract: A novel multiscale coupling methodology based on a domain overlapping approach has been developed to couple a computational fluid dynamics code with a best-estimate thermal hydraulic code. The methodology has been implemented in the coupling infrastructure code Janus, developed at the University of Michigan, providing methods for the online data transfer between the commercial computational fluid dynamics code STAR-CCM+ and the US NRC best-estimate thermal hydraulic system code TRACE. Coupling between these two software packages is motivated by the desire to extend the range of applicability of TRACE to scenarios in which local momentum and energy transfer are important, such as three-dimensional mixing. These types of flows are relevant, for example, in the simulation of passive safety systems including large containment pools, or for flow mixing in the reactor pressure vessel downcomer of current light water reactors and integral small modular reactors. The intrafluid shear forces neglected by TRACE equations of motion are readily calculated from computational fluid dynamics solutions. Consequently, the coupling methods used in this study are built around correcting TRACE solutions with data from a corresponding STAR-CCM+ solution. Two coupling strategies are discussed in the paper: one based on a novel domain overlapping approach specifically designed for transient operation, and a second based on the well-known domain decomposition approach. In the present paper, we discuss the application of the two coupling methods to the simulation of open and closed loops in both steady

  9. Simulation of the flow inside an annular can combustor

    OpenAIRE

    Alqaraghuli, W; Alkhafagiy, D; Shires, A

    2014-01-01

    In the gas turbine combustion system, the external flows in annuli play one of the key roles in controlling pressure loss, air flow distribution around the combustor liner, and the attendant effects on performance, durability, and stability.  This paper describes a computational fluid dynamics (CFD) simulation of the flow in the outer annulus of a can combustor. Validating this simulation was done with experimental results obtained from analyzing the flow inside a can combustor annulus that w...

  10. The Feasibility of Multiscale Modeling of Tunnel Fires Using FDS 6

    DEFF Research Database (Denmark)

    Vermesi, Izabella; Colella, Francesco; Rein, Guillermo

    2014-01-01

    The HVAC component of FDS 6 was used to divide a 1.2km tunnel into a 3D near fire area and a 1D area further away from the fire in order to investigate the feasibility of multiscale modeling of tunnel fires with this new feature in FDS. The two sub-models were coupled directly. The results were...... compared with reference works on multiscale modeling and the outcome is considered positive, with a deviation of less than 5% in magnitude of relevant parameters, yet with a significant reduction of the simulation runtime. As such, the multiscale method is deemed feasible for simulating tunnel fires in FDS......6. However, the simplifications that are made in this work require further investigation in order to take full advantage of the potential of this computational method. INTRODUCTION Multiscale modeling for tunnel flows and fires has previously been studied using RANS general purpose CFD software...

  11. 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...

  12. Variational Multiscale Finite Element Method for Flows in Highly Porous Media

    KAUST Repository

    Iliev, O.; Lazarov, R.; Willems, J.

    2011-01-01

    We present a two-scale finite element method (FEM) for solving Brinkman's and Darcy's equations. These systems of equations model fluid flows in highly porous and porous media, respectively. The method uses a recently proposed discontinuous Galerkin FEM for Stokes' equations by Wang and Ye and the concept of subgrid approximation developed by Arbogast for Darcy's equations. In order to reduce the "resonance error" and to ensure convergence to the global fine solution, the algorithm is put in the framework of alternating Schwarz iterations using subdomains around the coarse-grid boundaries. The discussed algorithms are implemented using the Deal.II finite element library and are tested on a number of model problems. © 2011 Society for Industrial and Applied Mathematics.

  13. Variational Multiscale Finite Element Method for Flows in Highly Porous Media

    KAUST Repository

    Iliev, O.

    2011-10-01

    We present a two-scale finite element method (FEM) for solving Brinkman\\'s and Darcy\\'s equations. These systems of equations model fluid flows in highly porous and porous media, respectively. The method uses a recently proposed discontinuous Galerkin FEM for Stokes\\' equations by Wang and Ye and the concept of subgrid approximation developed by Arbogast for Darcy\\'s equations. In order to reduce the "resonance error" and to ensure convergence to the global fine solution, the algorithm is put in the framework of alternating Schwarz iterations using subdomains around the coarse-grid boundaries. The discussed algorithms are implemented using the Deal.II finite element library and are tested on a number of model problems. © 2011 Society for Industrial and Applied Mathematics.

  14. Understanding casing flow in Pelton turbines by numerical simulation

    Science.gov (United States)

    Rentschler, M.; Neuhauser, M.; Marongiu, J. C.; Parkinson, E.

    2016-11-01

    For rehabilitation projects of Pelton turbines, the flow in the casing may have an important influence on the overall performance of the machine. Water sheets returning on the jets or on the runner significantly reduce efficiency, and run-away speed depends on the flow in the casing. CFD simulations can provide a detailed insight into this type of flow, but these simulations are computationally intensive. As in general the volume of water in a Pelton turbine is small compared to the complete volume of the turbine housing, a single phase simulation greatly reduces the complexity of the simulation. In the present work a numerical tool based on the SPH-ALE meshless method is used to simulate the casing flow in a Pelton turbine. Using improved order schemes reduces the numerical viscosity. This is necessary to resolve the flow in the jet and on the casing wall, where the velocity differs by two orders of magnitude. The results are compared to flow visualizations and measurement in a hydraulic laboratory. Several rehabilitation projects proved the added value of understanding the flow in the Pelton casing. The flow simulation helps designing casing insert, not only to see their influence on the flow, but also to calculate the stress in the inserts. In some projects, the casing simulation leads to the understanding of unexpected behavior of the flow. One such example is presented where the backsplash of a deflector hit the runner, creating a reversed rotation of the runner.

  15. Numerical Simulation Of Flow Through An Artificial Heart

    Science.gov (United States)

    Rogers, Stuart; Kutler, Paul; Kwak, Dochan; Kiris, Centin

    1991-01-01

    Research in both artificial hearts and fluid dynamics benefits from computational studies. Algorithm that implements Navier-Stokes equations of flow extended to simulate flow of viscous, incompressible blood through articifial heart. Ability to compute details of such flow important for two reasons: internal flows with moving boundaries of academic interest in their own right, and many of deficiencies of artificial hearts attributable to dynamics of flow.

  16. Implicit time accurate simulation of unsteady flow

    Science.gov (United States)

    van Buuren, René; Kuerten, Hans; Geurts, Bernard J.

    2001-03-01

    Implicit time integration was studied in the context of unsteady shock-boundary layer interaction flow. With an explicit second-order Runge-Kutta scheme, a reference solution to compare with the implicit second-order Crank-Nicolson scheme was determined. The time step in the explicit scheme is restricted by both temporal accuracy as well as stability requirements, whereas in the A-stable implicit scheme, the time step has to obey temporal resolution requirements and numerical convergence conditions. The non-linear discrete equations for each time step are solved iteratively by adding a pseudo-time derivative. The quasi-Newton approach is adopted and the linear systems that arise are approximately solved with a symmetric block Gauss-Seidel solver. As a guiding principle for properly setting numerical time integration parameters that yield an efficient time accurate capturing of the solution, the global error caused by the temporal integration is compared with the error resulting from the spatial discretization. Focus is on the sensitivity of properties of the solution in relation to the time step. Numerical simulations show that the time step needed for acceptable accuracy can be considerably larger than the explicit stability time step; typical ratios range from 20 to 80. At large time steps, convergence problems that are closely related to a highly complex structure of the basins of attraction of the iterative method may occur. Copyright

  17. Flask fluid flow simulation using CFD

    International Nuclear Information System (INIS)

    Swindlehurst, W.E.; Livesey, E.; Worthington, D.

    1989-01-01

    BNFL and its subsidiary Company, PNTL, design and operate waterfilled LWR fuel transport flasks for the international transport of irradiated fuel. Although some 150 flasks are currently in operation, new flask designs are being developed. As part of the supporting R and D program, Computational Fluid Dynamics (CFD) codes are being investigated as a means of predicting fluid movements and temperatures within the complex internal geometry of flasks. The ability to simulate fluid flow is particularly important when convection heat transfer is significant. Although obviously relevant to water filled flasks, the technique is applicable to dry flask thermal assessments (where experience shows that convection heat transfer is often underestimated). Computational Fluid Dynamics has emerged in recent years as an important technique in engineering design and safety assessments. Cheaper computing and the development of general CFD codes allows complex engineering structures to be analyzed. However, because of this complexity, it is essential that the application and associated modeling assumptions are critically reviewed. To assess the ability of a CFD code to model flask internals, the code PHOENICS has been used to model the fluid movements in a BNFL Excellox-type flask and the results compared with test data

  18. Electrode Materials, Thermal Annealing Sequences, and Lateral/Vertical Phase Separation of Polymer Solar Cells from Multiscale Molecular Simulations

    KAUST Repository

    Lee, Cheng-Kuang

    2014-12-10

    © 2014 American Chemical Society. The nanomorphologies of the bulk heterojunction (BHJ) layer of polymer solar cells are extremely sensitive to the electrode materials and thermal annealing conditions. In this work, the correlations of electrode materials, thermal annealing sequences, and resultant BHJ nanomorphological details of P3HT:PCBM BHJ polymer solar cell are studied by a series of large-scale, coarse-grained (CG) molecular simulations of system comprised of PEDOT:PSS/P3HT:PCBM/Al layers. Simulations are performed for various configurations of electrode materials as well as processing temperature. The complex CG molecular data are characterized using a novel extension of our graph-based framework to quantify morphology and establish a link between morphology and processing conditions. Our analysis indicates that vertical phase segregation of P3HT:PCBM blend strongly depends on the electrode material and thermal annealing schedule. A thin P3HT-rich film is formed on the top, regardless of bottom electrode material, when the BHJ layer is exposed to the free surface during thermal annealing. In addition, preferential segregation of P3HT chains and PCBM molecules toward PEDOT:PSS and Al electrodes, respectively, is observed. Detailed morphology analysis indicated that, surprisingly, vertical phase segregation does not affect the connectivity of donor/acceptor domains with respective electrodes. However, the formation of P3HT/PCBM depletion zones next to the P3HT/PCBM-rich zones can be a potential bottleneck for electron/hole transport due to increase in transport pathway length. Analysis in terms of fraction of intra- and interchain charge transports revealed that processing schedule affects the average vertical orientation of polymer chains, which may be crucial for enhanced charge transport, nongeminate recombination, and charge collection. The present study establishes a more detailed link between processing and morphology by combining multiscale molecular

  19. Evaluation of the Community Multiscale Air Quality Model for Simulating Winter Ozone Formation in the Uinta Basin

    Science.gov (United States)

    Matichuk, Rebecca; Tonnesen, Gail; Luecken, Deborah; Gilliam, Rob; Napelenok, Sergey L.; Baker, Kirk R.; Schwede, Donna; Murphy, Ben; Helmig, Detlev; Lyman, Seth N.; Roselle, Shawn

    2017-12-01

    The Weather Research and Forecasting (WRF) and Community Multiscale Air Quality (CMAQ) models were used to simulate a 10 day high-ozone episode observed during the 2013 Uinta Basin Winter Ozone Study (UBWOS). The baseline model had a large negative bias when compared to ozone (O3) and volatile organic compound (VOC) measurements across the basin. Contrary to other wintertime Uinta Basin studies, predicted nitrogen oxides (NOx) were typically low compared to measurements. Increases to oil and gas VOC emissions resulted in O3 predictions closer to observations, and nighttime O3 improved when reducing the deposition velocity for all chemical species. Vertical structures of these pollutants were similar to observations on multiple days. However, the predicted surface layer VOC mixing ratios were generally found to be underestimated during the day and overestimated at night. While temperature profiles compared well to observations, WRF was found to have a warm temperature bias and too low nighttime mixing heights. Analyses of more realistic snow heat capacity in WRF to account for the warm bias and vertical mixing resulted in improved temperature profiles, although the improved temperature profiles seldom resulted in improved O3 profiles. While additional work is needed to investigate meteorological impacts, results suggest that the uncertainty in the oil and gas emissions contributes more to the underestimation of O3. Further, model adjustments based on a single site may not be suitable across all sites within the basin.

  20. Multiscale Simulations of Lamellar PS–PEO Block Copolymers Doped with LiPF6 Ions

    KAUST Repository

    Sethuraman, Vaidyanathan; Mogurampelly, Santosh; Ganesan, Venkat

    2017-01-01

    We report the results of atomistic simulations of the structural equilibrium properties of PS–PEO block copolymer (BCP) melt in the ordered lamellar phase doped with LiPF6 salt. A hybrid simulation strategy, consisting of steps of coarse

  1. Nuclear Energy Advanced Modeling and Simulation (NEAMS) Accident Tolerant Fuels High Impact Problem: Coordinate Multiscale FeCrAl Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Gamble, K. A. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Hales, J. D. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zhang, Y. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Andersson, D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Capolungo, L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Wirth, B. D. [Univ. of Tennessee, Knoxville, TN (United States)

    2017-07-26

    Since the events at the Fukushima-Daiichi nuclear power plant in March 2011 significant research has unfolded at national laboratories, universities and other institutions into alternative materials that have potential enhanced ac- cident tolerance when compared to traditional UO2 fuel zircaloy clad fuel rods. One of the potential replacement claddings are iron-chromium-alunimum (FeCrAl) alloys due to their increased oxidation resistance [1–4] and higher strength [1, 2]. While the oxidation characteristics of FeCrAl are a benefit for accident tolerance, the thermal neu- tron absorption cross section of FeCrAl is about ten times that of Zircaloy. This neutronic penalty necessitates thinner cladding. This allows for slightly larger pellets to give the same cold gap width in the rod. However, the slight increase in pellet diameter is not sufficient to compensate for the neutronic penalty and enriching the fuel beyond the current 5% limit appears to be necessary [5]. Current estimates indicate that this neutronic penalty will impose an increase in fuel cost of 15-35% [1, 2]. In addition to the neutronic disadvantage, it is anticipated that tritium release to the coolant will be larger because the permeability of hydrogen in FeCrAl is about 100 times higher than in Zircaloy [6]. Also, radiation-induced hardening and embrittlement of FeCrAl need to be fully characterized experimentally [7]. Due to the aggressive development schedule for inserting some of the potential materials into lead test assemblies or rods by 2022 [8] multiscale multiphysics modeling approaches have been used to provide insight into these the use of FeCrAl as a cladding material. The purpose of this letter report is to highlight the multiscale modeling effort for iron-chromium-alunimum (FeCrAl) cladding alloys as part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program through its Accident Tolerant Fuel (ATF) High Impact Problem (HIP). The approach taken throughout the HIP is to

  2. Modelling concrete behaviour at early-age: multi-scale analysis and simulation of a massive disposal structure

    International Nuclear Information System (INIS)

    Honorio-De-Faria, Tulio

    2015-01-01

    The accurate prediction of the long and short-term behaviour of concrete structures in the nuclear domain is essential to ensure optimal performances (integrity, containment properties) during their service life. In the particular case of massive concrete structures, at early age the heat produced by hydration reactions cannot be evacuated fast enough so that high temperatures may be reached and the resulting gradients of temperature might lead to cracking according to the external and internal restraints to which the structures are subjected. The goals of this study are (1) to perform numerical simulations in order to describe and predict the thermo-chemo-mechanical behaviour at early-age of a massive concrete structure devoted to nuclear waste disposal on surface, and (2) to develop and apply up-scaling tools to estimate rigorously the key properties of concrete needed in an early-age analysis from the composition of the material. Firstly, a chemo-thermal analysis aims at determining the influence of convection, solar radiation, re-radiation and hydration heat on the thermal response of the structure. Practical recommendations regarding concreting temperatures are provided in order to limit the maximum temperature reached within the structure. Then, by means of a mechanical analysis, simplified and more complex (i.e. accounting for coupled creep and damage) modelling strategies are used to assess scenarios involving different boundary conditions defined from the previous chemo-thermal analysis. Secondly, a study accounting for the multi-scale character of concrete is performed. A simplified model of cement hydration kinetics is proposed. The evolution of the different phases at the cement paste level can be estimated. Then, analytical and numerical tools to upscale the ageing properties are presented and applied to estimate the mechanical and thermal properties of cement based materials. Finally, the input data used in the structural analysis are compared with

  3. Generalized multiscale finite element method. Symmetric interior penalty coupling

    KAUST Repository

    Efendiev, Yalchin R.; Galvis, Juan; Lazarov, Raytcho D.; Moon, M.; Sarkis, Marcus V.

    2013-01-01

    Motivated by applications to numerical simulations of flows in highly heterogeneous porous media, we develop multiscale finite element methods for second order elliptic equations. We discuss a multiscale model reduction technique in the framework of the discontinuous Galerkin finite element method. We propose two different finite element spaces on the coarse mesh. The first space is based on a local eigenvalue problem that uses an interior weighted L2-norm and a boundary weighted L2-norm for computing the "mass" matrix. The second choice is based on generation of a snapshot space and subsequent selection of a subspace of a reduced dimension. The approximation with these multiscale spaces is based on the discontinuous Galerkin finite element method framework. We investigate the stability and derive error estimates for the methods and further experimentally study their performance on a representative number of numerical examples. © 2013 Elsevier Inc.

  4. Generalized multiscale finite element method. Symmetric interior penalty coupling

    KAUST Repository

    Efendiev, Yalchin R.

    2013-12-01

    Motivated by applications to numerical simulations of flows in highly heterogeneous porous media, we develop multiscale finite element methods for second order elliptic equations. We discuss a multiscale model reduction technique in the framework of the discontinuous Galerkin finite element method. We propose two different finite element spaces on the coarse mesh. The first space is based on a local eigenvalue problem that uses an interior weighted L2-norm and a boundary weighted L2-norm for computing the "mass" matrix. The second choice is based on generation of a snapshot space and subsequent selection of a subspace of a reduced dimension. The approximation with these multiscale spaces is based on the discontinuous Galerkin finite element method framework. We investigate the stability and derive error estimates for the methods and further experimentally study their performance on a representative number of numerical examples. © 2013 Elsevier Inc.

  5. Computational fluid dynamics (CFD) simulation of hot air flow ...

    African Journals Online (AJOL)

    Computational Fluid Dynamics simulation of air flow distribution, air velocity and pressure field pattern as it will affect moisture transient in a cabinet tray dryer is performed using SolidWorks Flow Simulation (SWFS) 2014 SP 4.0 program. The model used for the drying process in this experiment was designed with Solid ...

  6. Unified Modeling Language description of the object-oriented multi-scale adaptive finite element method for Step-and-Flash Imprint Lithography Simulations

    International Nuclear Information System (INIS)

    Paszynski, Maciej; Gurgul, Piotr; Sieniek, Marcin; Pardo, David

    2010-01-01

    In the first part of the paper we present the multi-scale simulation of the Step-and-Flash Imprint Lithography (SFIL), a modern patterning process. The simulation utilizes the hp adaptive Finite Element Method (hp-FEM) coupled with Molecular Statics (MS) model. Thus, we consider the multi-scale problem, with molecular statics applied in the areas of the mesh where the highest accuracy is required, and the continuous linear elasticity with thermal expansion coefficient applied in the remaining part of the domain. The degrees of freedom from macro-scale element's nodes located on the macro-scale side of the interface have been identified with particles from nano-scale elements located on the nano-scale side of the interface. In the second part of the paper we present Unified Modeling Language (UML) description of the resulting multi-scale application (hp-FEM coupled with MS). We investigated classical, procedural codes from the point of view of the object-oriented (O-O) programming paradigm. The discovered hierarchical structure of classes and algorithms makes the UML project as independent on the spatial dimension of the problem as possible. The O-O UML project was defined at an abstract level, independent on the programming language used.

  7. Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model

    Science.gov (United States)

    Pean, C.; Rotenberg, B.; Simon, P.; Salanne, M.

    2016-09-01

    We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments.

  8. Bringing global gyrokinetic turbulence simulations to the transport timescale using a multiscale approach

    Science.gov (United States)

    Parker, Jeffrey B.; LoDestro, Lynda L.; Told, Daniel; Merlo, Gabriele; Ricketson, Lee F.; Campos, Alejandro; Jenko, Frank; Hittinger, Jeffrey A. F.

    2018-05-01

    The vast separation dividing the characteristic times of energy confinement and turbulence in the core of toroidal plasmas makes first-principles prediction on long timescales extremely challenging. Here we report the demonstration of a multiple-timescale method that enables coupling global gyrokinetic simulations with a transport solver to calculate the evolution of the self-consistent temperature profile. This method, which exhibits resiliency to the intrinsic fluctuations arising in turbulence simulations, holds potential for integrating nonlocal gyrokinetic turbulence simulations into predictive, whole-device models.

  9. Flow Simulation and Performance Prediction of Centrifugal Pumps ...

    African Journals Online (AJOL)

    With the aid of computational fluid dynamics, the complex internal flows in water pump impellers can be well predicted, thus facilitating the product development process of pumps. In this paper a commercial CFD code was used to solve the governing equations of the flow field. A 2-D simulation of turbulent fluid flow is ...

  10. Numerical simulation of two phase flows in heat exchangers

    International Nuclear Information System (INIS)

    Grandotto Biettoli, M.

    2006-04-01

    The report presents globally the works done by the author in the thermohydraulic applied to nuclear reactors flows. It presents the studies done to the numerical simulation of the two phase flows in the steam generators and a finite element method to compute these flows. (author)

  11. Simulation of dendritic growth of magnesium alloys with fluid flow

    Directory of Open Access Journals (Sweden)

    Meng-wu Wu

    2017-11-01

    Full Text Available Fluid flow has a significant impact on the microstructure evolution of alloys during solidification. Based on the previous work relating simulation of the dendritic growth of magnesium alloys with hcp (hexagonal close-packed structure, an extension was made to the formerly established CA (cellular automaton model with the purpose of studying the effect of fluid flow on the dendritic growth of magnesium alloys. The modified projection method was used to solve the transport equations of flow field. By coupling the flow field with the solute field, simulation results of equiaxed and columnar dendritic growth of magnesium alloys with fluid flow were achieved. The simulated results were quantitatively compared with those without fluid flow. Moreover, a comparison was also made between the present work and previous works conducted by others. It can be concluded that a deep understanding of the dendritic growth of magnesium alloys with fluid flow can be obtained by applying the present numerical model.

  12. Simulations of overall flow in gas centrifuge considering feed jet

    International Nuclear Information System (INIS)

    He Liang; Jiang Dongjun; Ying Chuntong

    2010-01-01

    A coupled method for the numerical solution of the flow in rapidly rotating gas centrifuge was presented. An iteration process of DSMC and CFD was performed to analyze the overall flow in radial direction, in which DSMC was adopted to simulate the rarefied region, and CFD was adopted to the counter-current of gas centrifuge to discrete the model equations. It was applied to simulate the 2D symmetrical flow model considering the rarefied region with the feed jet flow. A series of illustrative numerical examples were given. The flow structures of the feed jet in the rarefied gas flow region were shown. The results suggest that DSMC CFD coupled method is competent to the simulations of overall flow in a gas centrifuge. (authors)

  13. High Fidelity Multi-Scale Regolith Simulation Tool for ISRU, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA has serious unmet needs for simulation tools capable of predicting the behavior of lunar regolith in proposed excavation, transport and handling systems....

  14. Bringing global gyrokinetic turbulence simulations to the transport timescale using a multiscale approach

    Science.gov (United States)

    Parker, Jeffrey; Lodestro, Lynda; Told, Daniel; Merlo, Gabriele; Ricketson, Lee; Campos, Alejandro; Jenko, Frank; Hittinger, Jeffrey

    2017-10-01

    Predictive whole-device simulation models will play an increasingly important role in ensuring the success of fusion experiments and accelerating the development of fusion energy. In the core of tokamak plasmas, a separation of timescales between turbulence and transport makes a single direct simulation of both processes computationally expensive. We present the first demonstration of a multiple-timescale method coupling global gyrokinetic simulations with a transport solver to calculate the self-consistent, steady-state temperature profile. Initial results are highly encouraging, with the coupling method appearing robust to the difficult problem of turbulent fluctuations. The method holds potential for integrating first-principles turbulence simulations into whole-device models and advancing the understanding of global plasma behavior. Work supported by US DOE under Contract DE-AC52-07NA27344 and the Exascale Computing Project (17-SC-20-SC).

  15. Multiscale Simulation of Thermo-mechanical Processes in Irradiated Fission-reactor Materials

    International Nuclear Information System (INIS)

    Phillpot, Simon R.

    2012-01-01

    The work funded from this project has been published in six papers, with two more in draft form, with submission planned for the near future. The papers are: (1) Kinetically-Evolving Irradiation-Induced Point-Defect Clusters in UO 2 by Molecular-Dynamics Simulation; (2) Kinetically driven point-defect clustering in irradiated MgO by molecular-dynamics simulation; (3) Grain-Boundary Source/Sink Behavior for Point Defect: An Atomistic Simulation Study; (4) Energetics of intrinsic point defects in uranium dioxide from electronic structure calculations; (5) Thermodynamics of fission products in UO 2±x ; and (6) Atomistic study of grain boundary sink strength under prolonged electron irradiation. The other two pieces of work that are currently being written-up for publication are: (1) Effect of Pores and He Bubbles on the Thermal Transport Properties of UO2 by Molecular Dynamics Simulation; and (2) Segregation of Ruthenium to Edge Dislocations in Uranium Dioxide.

  16. Multiscale Simulations Suggest a Mechanism for the Association of the Dok7 PH Domain with PIP-Containing Membranes.

    Directory of Open Access Journals (Sweden)

    Amanda Buyan

    2016-07-01

    Full Text Available Dok7 is a peripheral membrane protein that is associated with the MuSK receptor tyrosine kinase. Formation of the Dok7/MuSK/membrane complex is required for the activation of MuSK. This is a key step in the complex exchange of signals between neuron and muscle, which lead to neuromuscular junction formation, dysfunction of which is associated with congenital myasthenic syndromes. The Dok7 structure consists of a Pleckstrin Homology (PH domain and a Phosphotyrosine Binding (PTB domain. The mechanism of the Dok7 association with the membrane remains largely unknown. Using multi-scale molecular dynamics simulations we have explored the formation of the Dok7 PH/membrane complex. Our simulations indicate that the PH domain of Dok7 associates with membranes containing phosphatidylinositol phosphates (PIPs via interactions of the β1/β2, β3/β4, and β5/β6 loops, which together form a positively charged surface on the PH domain and interact with the negatively charged headgroups of PIP molecules. The initial encounter of the Dok7 PH domain is followed by formation of additional interactions with the lipid bilayer, and especially with PIP molecules, which stabilizes the Dok7 PH/membrane complex. We have quantified the binding of the PH domain to the model bilayers by calculating a density landscape for protein/membrane interactions. Detailed analysis of the PH/PIP interactions reveal both a canonical and an atypical site to be occupied by the anionic lipid. PH domain binding leads to local clustering of PIP molecules in the bilayer. Association of the Dok7 PH domain with PIP lipids is therefore seen as a key step in localization of Dok7 to the membrane and formation of a complex with MuSK.

  17. Metabolic dynamics in skeletal muscle during acute reduction in blood flow and oxygen supply to mitochondria: in-silico studies using a multi-scale, top-down integrated model.

    Science.gov (United States)

    Dash, Ranjan K; Li, Yanjun; Kim, Jaeyeon; Beard, Daniel A; Saidel, Gerald M; Cabrera, Marco E

    2008-09-09

    Control mechanisms of cellular metabolism and energetics in skeletal muscle that may become evident in response to physiological stresses such as reduction in blood flow and oxygen supply to mitochondria can be quantitatively understood using a multi-scale computational model. The analysis of dynamic responses from such a model can provide insights into mechanisms of metabolic regulation that may not be evident from experimental studies. For the purpose, a physiologically-based, multi-scale computational model of skeletal muscle cellular metabolism and energetics was developed to describe dynamic responses of key chemical species and reaction fluxes to muscle ischemia. The model, which incorporates key transport and metabolic processes and subcellular compartmentalization, is based on dynamic mass balances of 30 chemical species in both capillary blood and tissue cells (cytosol and mitochondria) domains. The reaction fluxes in cytosol and mitochondria are expressed in terms of a general phenomenological Michaelis-Menten equation involving the compartmentalized energy controller ratios ATP/ADP and NADH/NAD(+). The unknown transport and reaction parameters in the model are estimated simultaneously by minimizing the differences between available in vivo experimental data on muscle ischemia and corresponding model outputs in coupled with the resting linear flux balance constraints using a robust, nonlinear, constrained-based, reduced gradient optimization algorithm. With the optimal parameter values, the model is able to simulate dynamic responses to reduced blood flow and oxygen supply to mitochondria associated with muscle ischemia of several key metabolite concentrations and metabolic fluxes in the subcellular cytosolic and mitochondrial compartments, some that can be measured and others that can not be measured with the current experimental techniques. The model can be applied to test complex hypotheses involving dynamic regulation of cellular metabolism and

  18. Lattice gas automata simulations of flow through porous media

    International Nuclear Information System (INIS)

    Matsukuma, Yosuke; Abe, Yutaka; Adachi, Hiromichi; Takahashi, Ryoichi

    1998-01-01

    In the course of a severe accident, a debris bed may be formed from once- molten and fragmented fuel elements. In order to avoid further degradation of the reactor core, it is necessary to remove the heat from the debris bed since the debris bed still release the decay heat. So as to predict the coolability of the debris bed, it is important to precisely estimate flow patterns through complex geometry of debris bed in microscopic level. Lattice gas automata could be powerful tool to simulate such a complex geometry. As a first step of the study, fundamental numerical simulation were conducted in two dimensional systems by using the lattice gas automata method to clarify single phase flow patterns through porous media in mesoscopic level. Immiscible lattice gas model is one of the lattice gas automata method and utilized for spinodal decomposition simulation of binary fluids. This model was applied to generate the complex flow geometry simulating porous media. It was approved that the complex flow geometries were successfully generated by the present method. Flow concentration was observed in specified flow channels for lower Reynolds number. Two dimensional flow concentration was caused by the irregular flow geometry generated by the present method, since the flow selects the channels of lower friction. Two dimensional pressure distribution was observed relating to the concentrations of flow in specified channels. The simulating results of the flow through the porous media by the present method qualitatively agree with the Ergun's equation. Quantitatively, the present results approach to Ergun's equation in higher Reynolds number than 10, although concentration of the flow in a specified flow channels were observed in lower Reynolds number than 10. It can be concluded that this technique is useful is useful to simulate flow through complex geometry like porous media. (author)

  19. Physics-based hybrid method for multiscale transport in porous media

    Science.gov (United States)

    Yousefzadeh, Mehrdad; Battiato, Ilenia

    2017-09-01

    Despite advancements in the development of multiscale models for flow and reactive transport in porous media, the accurate, efficient and physics-based coupling of multiple scales in hybrid models remains a major theoretical and computational challenge. Improving the predictivity of macroscale predictions by means of multiscale algorithms relative to classical at-scale models is the primary motivation for the development of multiscale simulators. Yet, very few are the quantitative studies that explicitly address the predictive capability of multiscale coupling algorithms as it is still generally not possible to have a priori estimates of the errors that are present when complex flow processes are modeled. We develop a nonintrusive pore-/continuum-scale hybrid model whose coupling error is bounded by the upscaling error, i.e. we build a predictive tightly coupled multiscale scheme. This is accomplished by slightly enlarging the subdomain where continuum-scale equations are locally invalid and analytically defining physics-based coupling conditions at the interfaces separating the two computational sub-domains, while enforcing state variable and flux continuity. The proposed multiscale coupling approach retains the advantages of domain decomposition approaches, including the use of existing solvers for each subdomain, while it gains flexibility in the choice of the numerical discretization method and maintains the coupling errors bounded by the upscaling error. We implement the coupling in finite volumes and test the proposed method by modeling flow and transport through a reactive channel and past an array of heterogeneously reactive cylinders.

  20. 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.

  1. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  2. Simulation and Verificaiton of Flow in Test Methods

    DEFF Research Database (Denmark)

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

    2005-01-01

    Simulations and experimental results of L-box and slump flow test of a self-compacting mortar and a self-compacting concrete are compared. The simulations are based on a single fluid approach and assume an ideal Bingham behavior. It is possible to simulate the experimental results of both tests...

  3. Numerical simulation of random stresses on an annular turbulent flow

    International Nuclear Information System (INIS)

    Marti-Moreno, Marta

    2000-01-01

    The flow along a circular cylinder may induce structural vibrations. For the predictive analysis of such vibrations, the turbulent forcing spectrum needs to be characterized. The aim of this work is to study the turbulent fluid forces acting on a single tube in axial flow. More precisely we have performed numerical simulations of an annular flow. These simulations were carried out on a cylindrical staggered mesh by a finite difference method. We consider turbulent flow with Reynolds number up to 10 6 . The Large Eddy Simulation Method has been used. A survey of existent experiments showed that hydraulic diameter acts as an important parameter. We first showed the accuracy of the numerical code by reproducing the experiments of Mulcahy. The agreement between pressure spectra from computations and from experiments is good. Then, we applied this code to simulate new numerical experiments varying the hydraulic diameter and the flow velocity. (author) [fr

  4. Morphometric methods for simulation of water flow

    NARCIS (Netherlands)

    Booltink, H.W.G.

    1993-01-01

    Water flow in structured soils is strongly governed by the occurence of macropores. In this study emphasis was given to combined research of morphology of water- conducting macropores and soil physical measurements on bypass flow. Main research objectives were to: (i) develop and improve

  5. Numerical simulation of flow in fluidized beds

    Czech Academy of Sciences Publication Activity Database

    Bauer, Petr; Beneš, M.; Fučík, R.; Dieu, H.H.; Klement, V.; Máca, R.; Mach, J.; Oberhuber, T.; Strachota, P.; Žabka, V.; Havlena, V.

    2015-01-01

    Roč. 8, č. 5 (2015), s. 833-846 ISSN 1937-1632 Institutional support: RVO:61388998 Keywords : Navier-Stokes equations * multi- phase flow * combustion * turbulence * reactive flow s Subject RIV: BK - Fluid Dynamics Impact factor: 0.737, year: 2015

  6. Multiscale Simulation of Thermo-mechancial Processes in Irradiated Fission-reactor Materials.

    Energy Technology Data Exchange (ETDEWEB)

    Simon R. Phillpot

    2012-06-08

    The work funded from this project has been published in six papers, with two more in draft form, with submission planned for the near future. The papers are: (1) Kinetically-Evolving Irradiation-Induced Point-Defect Clusters in UO{sub 2} by Molecular-Dynamics Simulation; (2) Kinetically driven point-defect clustering in irradiated MgO by molecular-dynamics simulation; (3) Grain-Boundary Source/Sink Behavior for Point Defect: An Atomistic Simulation Study; (4) Energetics of intrinsic point defects in uranium dioxide from electronic structure calculations; (5) Thermodynamics of fission products in UO{sub 2{+-}x}; and (6) Atomistic study of grain boundary sink strength under prolonged electron irradiation. The other two pieces of work that are currently being written-up for publication are: (1) Effect of Pores and He Bubbles on the Thermal Transport Properties of UO2 by Molecular Dynamics Simulation; and (2) Segregation of Ruthenium to Edge Dislocations in Uranium Dioxide.

  7. Multiscale models and stochastic simulation methods for computing rare but key binding events in cell biology

    Energy Technology Data Exchange (ETDEWEB)

    Guerrier, C. [Applied Mathematics and Computational Biology, IBENS, Ecole Normale Supérieure, 46 rue d' Ulm, 75005 Paris (France); Holcman, D., E-mail: david.holcman@ens.fr [Applied Mathematics and Computational Biology, IBENS, Ecole Normale Supérieure, 46 rue d' Ulm, 75005 Paris (France); Mathematical Institute, Oxford OX2 6GG, Newton Institute (United Kingdom)

    2017-07-01

    The main difficulty in simulating diffusion processes at a molecular level in cell microdomains is due to the multiple scales involving nano- to micrometers. Few to many particles have to be simulated and simultaneously tracked while there are exploring a large portion of the space for binding small targets, such as buffers or active sites. Bridging the small and large spatial scales is achieved by rare events representing Brownian particles finding small targets and characterized by long-time distribution. These rare events are the bottleneck of numerical simulations. A naive stochastic simulation requires running many Brownian particles together, which is computationally greedy and inefficient. Solving the associated partial differential equations is also difficult due to the time dependent boundary conditions, narrow passages and mixed boundary conditions at small windows. We present here two reduced modeling approaches for a fast computation of diffusing fluxes in microdomains. The first approach is based on a Markov mass-action law equations coupled to a Markov chain. The second is a Gillespie's method based on the narrow escape theory for coarse-graining the geometry of the domain into Poissonian rates. The main application concerns diffusion in cellular biology, where we compute as an example the distribution of arrival times of calcium ions to small hidden targets to trigger vesicular release.

  8. Anatomy and Physiology of Multiscale Modeling and Simulation in Systems Medicine

    NARCIS (Netherlands)

    Mizeranschi, A.; Groen, D.; Borgdorff, J.; Hoekstra, A.G.; Chopard, B.; Dubitzky, W.; Schmitz, U; Wolkenhauer, O.

    2016-01-01

    Systems medicine is the application of systems biology concepts, methods, and tools to medical research and practice. It aims to integrate data and knowledge from different disciplines into biomedical models and simulations for the understanding, prevention, cure, and management of complex diseases.

  9. Multiscale development of a fission gas thermal conductivity model: Coupling atomic, meso and continuum level simulations

    International Nuclear Information System (INIS)

    Tonks, Michael R.; Millett, Paul C.; Nerikar, Pankaj; Du, Shiyu; Andersson, David; Stanek, Christopher R.; Gaston, Derek; Andrs, David; Williamson, Richard

    2013-01-01

    Fission gas production and evolution significantly impact the fuel performance, causing swelling, a reduction in the thermal conductivity and fission gas release. However, typical empirical models of fuel properties treat each of these effects separately and uncoupled. Here, we couple a fission gas release model to a model of the impact of fission gas on the fuel thermal conductivity. To quantify the specific impact of grain boundary (GB) bubbles on the thermal conductivity, we use atomistic and mesoscale simulations. Atomistic molecular dynamic simulations were employed to determine the GB thermal resistance. These values were then used in mesoscale heat conduction simulations to develop a mechanistic expression for the effective GB thermal resistance of a GB containing gas bubbles, as a function of the percentage of the GB covered by fission gas. The coupled fission gas release and thermal conductivity model was implemented in Idaho National Laboratory’s BISON fuel performance code to model the behavior of a 10-pellet LWR fuel rodlet, showing how the fission gas impacts the UO 2 thermal conductivity. Furthermore, additional BISON simulations were conducted to demonstrate the impact of average grain size on both the fuel thermal conductivity and the fission gas release

  10. Multiscale models and stochastic simulation methods for computing rare but key binding events in cell biology

    International Nuclear Information System (INIS)

    Guerrier, C.; Holcman, D.

    2017-01-01

    The main difficulty in simulating diffusion processes at a molecular level in cell microdomains is due to the multiple scales involving nano- to micrometers. Few to many particles have to be simulated and simultaneously tracked while there are exploring a large portion of the space for binding small targets, such as buffers or active sites. Bridging the small and large spatial scales is achieved by rare events representing Brownian particles finding small targets and characterized by long-time distribution. These rare events are the bottleneck of numerical simulations. A naive stochastic simulation requires running many Brownian particles together, which is computationally greedy and inefficient. Solving the associated partial differential equations is also difficult due to the time dependent boundary conditions, narrow passages and mixed boundary conditions at small windows. We present here two reduced modeling approaches for a fast computation of diffusing fluxes in microdomains. The first approach is based on a Markov mass-action law equations coupled to a Markov chain. The second is a Gillespie's method based on the narrow escape theory for coarse-graining the geometry of the domain into Poissonian rates. The main application concerns diffusion in cellular biology, where we compute as an example the distribution of arrival times of calcium ions to small hidden targets to trigger vesicular release.

  11. 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

  12. Multi-scale and multi-physics simulations using the multi-fluid plasma model

    Science.gov (United States)

    2017-04-25

    small The simulation uses 512 second-order elements Bz = 1.0, Te = Ti = 0.01, ui = ue = 0 ne = ni = 1.0 + e−10(x−6) 2 Baboolal, Math . and Comp. Sim. 55...DISTRIBUTION Clearance No. 17211 23 / 31 SUMMARY The blended finite element method (BFEM) is presented DG spatial discretization with explicit Runge...Kutta (i+, n) CG spatial discretization with implicit Crank-Nicolson (e−, fileds) DG captures shocks and discontinuities CG is efficient and robust for

  13. Multi-Scale Fusion of Information for Uncertainty Quantification and Management in Large-Scale Simulations

    Science.gov (United States)

    2015-12-02

    of completely new nonlinear Malliavin calculus . This type of calculus is important for the analysis and simulation of stationary and/or “causal...been limited by the fact that it requires the solution of an optimization problem with noisy gradients . When using deterministic optimization schemes...under uncertainty. We tested new developments on nonlinear Malliavin calculus , combining reduced basis methods with ANOVA, model validation, on

  14. Simulation of macromolecule self-assembly in solution: A multiscale approach

    Energy Technology Data Exchange (ETDEWEB)

    Lavino, Alessio D., E-mail: alessiodomenico.lavino@studenti.polito.it; Barresi, Antonello A., E-mail: antonello.barresi@polito.it; Marchisio, Daniele L., E-mail: daniele.marchisio@polito.it [Dipartimento di Scienza Applicata e Tecnologia, Istituto di Ingegneria Chimica, Politecnico di Torino, C.so Duca degli Abruzzi 24, 10129 Torino (Italy); Pasquale, Nicodemo di, E-mail: nicodemo.dipasquale@manchester.ac.uk [School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UnitedKingdom (United Kingdom); Carbone, Paola, E-mail: paola.carbone@manchester.ac.uk [School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester M13 9PL, UnitedKingdom (United Kingdom)

    2015-12-17

    One of the most common processes to produce polymer nanoparticles is to induce self-assembly by using the solvent-displacement method, in which the polymer is dissolved in a “good” solvent and the solution is then mixed with an “anti-solvent”. The polymer ability to self-assemble in solution is therefore determined by its structural and transport properties in solutions of the pure solvents and at the intermediate compositions. In this work, we focus on poly-ε-caprolactone (PCL) which is a biocompatible polymer that finds widespread application in the pharmaceutical and biomedical fields, performing simulation at three different scales using three different computational tools: full atomistic molecular dynamics (MD), population balance modeling (PBM) and computational fluid dynamics (CFD). Simulations consider PCL chains of different molecular weight in solution of pure acetone (good solvent), of pure water (anti-solvent) and their mixtures, and mixing at different rates and initial concentrations in a confined impinging jets mixer (CIJM). Our MD simulations reveal that the nano-structuring of one of the solvents in the mixture leads to an unexpected identical polymer structure irrespectively of the concentration of the two solvents. In particular, although in pure solvents the behavior of the polymer is, as expected, very different, at intermediate compositions, the PCL chain shows properties very similar to those found in pure acetone as a result of the clustering of the acetone molecules in the vicinity of the polymer chain. We derive an analytical expression to predict the polymer structural properties in solution at different solvent compositions and use it to formulate an aggregation kernel to describe the self-assembly in the CIJM via PBM and CFD. Simulations are eventually validated against experiments.

  15. Understanding Creep Mechanisms in Graphite with Experiments, Multiscale Simulations, and Modeling

    International Nuclear Information System (INIS)

    2014-01-01

    Disordering mechanisms in graphite have a long history with conflicting viewpoints. Using Raman and x-ray photon spectroscopy, electron microscopy, x-ray diffraction experiments and atomistic modeling and simulations, the current project has developed a fundamental understanding of early-to-late state radiation damage mechanisms in nuclear reactor grade graphite (NBG-18 and PCEA). We show that the topological defects in graphite play an important role under neutron and ion irradiation.

  16. Understanding Creep Mechanisms in Graphite with Experiments, Multiscale Simulations, and Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Eapen, Jacob [North Carolina State Univ., Raleigh, NC (United States); Murty, Korukonda [North Carolina State Univ., Raleigh, NC (United States); Burchell, Timothy [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2014-06-02

    Disordering mechanisms in graphite have a long history with conflicting viewpoints. Using Raman and x-ray photon spectroscopy, electron microscopy, x-ray diffraction experiments and atomistic modeling and simulations, the current project has developed a fundamental understanding of early-to-late state radiation damage mechanisms in nuclear reactor grade graphite (NBG-18 and PCEA). We show that the topological defects in graphite play an important role under neutron and ion irradiation.

  17. Modeling and Simulation of Multi-scale Environmental Systems with Generalized Hybrid Petri Nets

    Directory of Open Access Journals (Sweden)

    Mostafa eHerajy

    2015-07-01

    Full Text Available Predicting and studying the dynamics and properties of environmental systems necessitates the construction and simulation of mathematical models entailing different levels of complexities. Such type of computational experiments often require the combination of discrete and continuous variables as well as processes operating at different time scales. Furthermore, the iterative steps of constructing and analyzing environmental models might involve researchers with different background. Hybrid Petri nets may contribute in overcoming such challenges as they facilitate the implementation of systems integrating discrete and continuous dynamics. Additionally, the visual depiction of model components will inevitably help to bridge the gap between scientists with distinct expertise working on the same problem. Thus, modeling environmental systems with hybrid Petri nets enables the construction of complex processes while keeping the models comprehensible for researchers working on the same project with significantly divergent education path. In this paper we propose the utilization of a special class of hybrid Petri nets, Generalized Hybrid Petri Nets (GHPN, to model and simulate environmental systems exposing processes interacting at different time-scales. GHPN integrate stochastic and deterministic semantics as well as other types of special basic events. Moreover, a case study is presented to illustrate the use of GHPN in constructing and simulating multi-timescale environmental scenarios.

  18. Multiscale combination of climate model simulations and proxy records over the last millennium

    Science.gov (United States)

    Chen, Xin; Xing, Pei; Luo, Yong; Nie, Suping; Zhao, Zongci; Huang, Jianbin; Tian, Qinhua

    2018-05-01

    To highlight the compatibility of climate model simulation and proxy reconstruction at different timescales, a timescale separation merging method combining proxy records and climate model simulations is presented. Annual mean surface temperature anomalies for the last millennium (851-2005 AD) at various scales over the land of the Northern Hemisphere were reconstructed with 2° × 2° spatial resolution, using an optimal interpolation (OI) algorithm. All target series were decomposed using an ensemble empirical mode decomposition method followed by power spectral analysis. Four typical components were obtained at inter-annual, decadal, multidecadal, and centennial timescales. A total of 323 temperature-sensitive proxy chronologies were incorporated after screening for each component. By scaling the proxy components using variance matching and applying a localized OI algorithm to all four components point by point, we obtained merged surface temperatures. Independent validation indicates that the most significant improvement was for components at the inter-annual scale, but this became less evident with increasing timescales. In mid-latitude land areas, 10-30% of grids were significantly corrected at the inter-annual scale. By assimilating the proxy records, the merged results reduced the gap in response to volcanic forcing between a pure reconstruction and simulation. Difficulty remained in verifying the centennial information and quantifying corresponding uncertainties, so additional effort should be devoted to this aspect in future research.

  19. 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.

  20. Multi-scale modelling and simulation of the thermo-hydro-mechanical behavior of concrete with explicit representation of cracking

    International Nuclear Information System (INIS)

    Tognevi, Amen

    2012-01-01

    The concrete structures of nuclear power plants can be subjected to moderate thermo-hydric loadings characterized by temperatures of the order of hundred of degrees in service conditions as well as in accidental ones. These loadings can be at the origin of important disorders, in particular cracking which accelerate hydric transfers in the structure. In the framework of the study of durability of these structures, a coupled thermo-hydro-mechanical model denoted THMs has been developed at Laboratoire d'Etude du Comportement des Betons et des Argiles (LECBA) of CEA Saclay in order to perform simulations of the concrete behavior submitted to such loadings. In this work, we focus on the improvement in the model THMs in one hand of the assessment of the mechanical and hydro-mechanical parameters of the unsaturated micro-cracked material and in the other hand of the description of cracking in terms of opening and propagation. The first part is devoted to the development of a model based on a multi-scale description of cement-based materials starting from the scale of the main hydrated products (portlandite, ettringite, C-S-H etc.) to the macroscopic scale of the cracked material. The investigated parameters are obtained at each scale of the description by applying analytical homogenization techniques. The second part concerns a fine numerical description of cracking. To this end, we choose to use combined finite element and discrete element methods. This procedure is presented and illustrated through a series of mechanical tests in order to show the feasibility of the method and to proceed to its validation. Finally, we apply the procedure to a heated wall and the proposed method for estimating the permeability shows the interest to take into account an anisotropic permeability tensor when dealing with mass transfers in cracked concrete structures. (author) [fr

  1. Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state.

    Science.gov (United States)

    Mathioudakis, I G; Vogiatzis, G G; Tzoumanekas, C; Theodorou, D N

    2016-09-28

    The interaction energetics, molecular packing, entanglement network properties, segmental dynamics, and elastic constants of atactic polystyrene-amorphous silica nanocomposites in the molten and the glassy state are studied via molecular simulations using two interconnected levels of representation: (a) a coarse-grained one, wherein each polystyrene repeat unit is mapped onto a single "superatom" and the silica nanoparticle is viewed as a solid sphere. Equilibration at all length scales at this level is achieved via connectivity-altering Monte Carlo simulations. (b) A united-atom (UA) level, wherein the polymer chains are represented in terms of a united-atom forcefield and the silica nanoparticle is represented in terms of a simplified, fully atomistic model. Initial configurations for UA molecular dynamics (MD) simulations are obtained by reverse mapping well-equilibrated coarse-grained configurations. By analysing microcanonical UA MD trajectories, the polymer density profile is studied and the polymer is found to exhibit layering in the vicinity of the nanoparticle surface. An estimate of the enthalpy of mixing between polymer and nanoparticles, derived from the UA simulations, compares favourably against available experimental values. The dynamical behaviour of polystyrene (in neat and filled melt systems) is characterized in terms of bond orientation and dihedral angle time autocorrelation functions. At low concentration in the molten polymer matrix, silica nanoparticles are found to cause a slight deceleration of the segmental dynamics close to their surface compared to the bulk polymer. Well-equilibrated coarse-grained long-chain configurations are reduced to entanglement networks via topological analysis with the CReTA algorithm, yielding a slightly lower density of entanglements in the filled than in the neat systems. UA melt configurations are glassified by MD cooling. The elastic moduli of the resulting glassy nanocomposites are computed through an

  2. Multi-Scale Models for the Scale Interaction of Organized Tropical Convection

    Science.gov (United States)

    Yang, Qiu

    Assessing the upscale impact of organized tropical convection from small spatial and temporal scales is a research imperative, not only for having a better understanding of the multi-scale structures of dynamical and convective fields in the tropics, but also for eventually helping in the design of new parameterization strategies to improve the next-generation global climate models. Here self-consistent multi-scale models are derived systematically by following the multi-scale asymptotic methods and used to describe the hierarchical structures of tropical atmospheric flows. The advantages of using these multi-scale models lie in isolating the essential components of multi-scale interaction and providing assessment of the upscale impact of the small-scale fluctuations onto the large-scale mean flow through eddy flux divergences of momentum and temperature in a transparent fashion. Specifically, this thesis includes three research projects about multi-scale interaction of organized tropical convection, involving tropical flows at different scaling regimes and utilizing different multi-scale models correspondingly. Inspired by the observed variability of tropical convection on multiple temporal scales, including daily and intraseasonal time scales, the goal of the first project is to assess the intraseasonal impact of the diurnal cycle on the planetary-scale circulation such as the Hadley cell. As an extension of the first project, the goal of the second project is to assess the intraseasonal impact of the diurnal cycle over the Maritime Continent on the Madden-Julian Oscillation. In the third project, the goals are to simulate the baroclinic aspects of the ITCZ breakdown and assess its upscale impact on the planetary-scale circulation over the eastern Pacific. These simple multi-scale models should be useful to understand the scale interaction of organized tropical convection and help improve the parameterization of unresolved processes in global climate models.

  3. Multiscale Model Simulations of Temperature and Relative Humidity for the License Application of the Proposed Yucca Mountain Repository

    Science.gov (United States)

    Buscheck, T.; Glascoe, L.; Sun, Y.; Gansemer, J.; Lee, K.

    2003-12-01

    For the proposed Yucca Mountain geologic repository for high-level nuclear waste, the planned method of disposal involves the emplacement of cylindrical packages containing the waste inside horizontal tunnels, called emplacement drifts, bored several hundred meters below the ground surface. The emplacement drifts reside in highly fractured, partially saturated volcanic tuff. An important phenomenological consideration for the licensing of the proposed repository at Yucca Mountain is the generation of decay heat by the emplaced waste and the consequences of this decay heat. Changes in temperature will affect the hydrologic and chemical environment at Yucca Mountain. A thermohydrologic-modeling tool is necessary to support the performance assessment of the Engineered Barrier System (EBS) of the proposed repository. This modeling tool must simultaneously account for processes occurring at a scale of a few tens of centimeters around individual waste packages, for processes occurring around the emplacement drifts themselves, and for processes occurring at the multi-kilometer scale of the mountain. Additionally, many other features must be considered including non-isothermal, multiphase-flow in fractured porous rock of variable liquid-phase saturation and thermal radiation and convection in open cavities. The Multiscale Thermohydrologic Model (MSTHM) calculates the following thermohydrologic (TH) variables: temperature, relative humidity, liquid-phase saturation, evaporation rate, air-mass fraction, gas-phase pressure, capillary pressure, and liquid- and gas-phase fluxes. The TH variables are determined as a function of position along each of the emplacement drifts in the repository and as a function of waste-package (WP) type. These variables are determined at various generic locations within the emplacement drifts, including the waste package and drip-shield surfaces and in the invert; they are also determined at various generic locations in the adjoining host rock

  4. 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

  5. Multiscale molecular dynamics simulation approaches to the structure and dynamics of viruses.

    Science.gov (United States)

    Huber, Roland G; Marzinek, Jan K; Holdbrook, Daniel A; Bond, Peter J

    2017-09-01

    Viral pathogens are a significant source of human morbidity and mortality, and have a major impact on societies and economies around the world. One of the challenges inherent in targeting these pathogens with drugs is the tight integration of the viral life cycle with the host's cellular machinery. However, the reliance of the virus on the host cell replication machinery is also an opportunity for therapeutic targeting, as successful entry- and exit-inhibitors have demonstrated. An understanding of the extracellular and intracellular structure and dynamics of the virion - as well as of the entry and exit pathways in host and vector cells - is therefore crucial to the advancement of novel antivirals. In recent years, advances in computing architecture and algorithms have begun to allow us to use simulations to study the structure and dynamics of viral ultrastructures at various stages of their life cycle in atomistic or near-atomistic detail. In this review, we outline specific challenges and solutions that have emerged to allow for structurally detailed modelling of viruses in silico. We focus on the history and state of the art of atomistic and coarse-grained approaches to simulate the dynamics of the large, macromolecular structures associated with viral infection, and on their usefulness in explaining and expanding upon experimental data. We discuss the types of interactions that need to be modeled to describe major components of the virus particle and advances in modelling techniques that allow for the treatment of these systems, highlighting recent key simulation studies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  6. Multi-scale interactions of geological processes during mineralization: cascade dynamics model and multifractal simulation

    Directory of Open Access Journals (Sweden)

    L. Yao

    2011-03-01

    Full Text Available Relations between mineralization and certain geological processes are established mostly by geologist's knowledge of field observations. However, these relations are descriptive and a quantitative model of how certain geological processes strengthen or hinder mineralization is not clear, that is to say, the mechanism of the interactions between mineralization and the geological framework has not been thoroughly studied. The dynamics behind these interactions are key in the understanding of fractal or multifractal formations caused by mineralization, among which singularities arise due to anomalous concentration of metals in narrow space. From a statistical point of view, we think that cascade dynamics play an important role in mineralization and studying them can reveal the nature of the various interactions throughout the process. We have constructed a multiplicative cascade model to simulate these dynamics. The probabilities of mineral deposit occurrences are used to represent direct results of mineralization. Multifractal simulation of probabilities of mineral potential based on our model is exemplified by a case study dealing with hydrothermal gold deposits in southern Nova Scotia, Canada. The extent of the impacts of certain geological processes on gold mineralization is related to the scale of the cascade process, especially to the maximum cascade division number nmax. Our research helps to understand how the singularity occurs during mineralization, which remains unanswered up to now, and the simulation may provide a more accurate distribution of mineral deposit occurrences that can be used to improve the results of the weights of evidence model in mapping mineral potential.

  7. Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective.

    Science.gov (United States)

    Moore, Timothy C; Iacovella, Christopher R; Leonhard, Anne C; Bunge, Annette L; McCabe, Clare

    2018-03-29

    The lipid matrix of the stratum corneum (SC) layer of skin is essential for human survival; it acts as a barrier to prevent rapid dehydration while keeping potentially hazardous material outside the body. While the composition of the SC lipid matrix is known, the molecular-level details of its organization are difficult to infer experimentally, hindering the discovery of structure-property relationships. To this end, molecular dynamics simulations, which give molecular-level resolution, have begun to play an increasingly important role in understanding these relationships. However, most simulation studies of SC lipids have focused on preassembled bilayer configurations, which, owing to the slow dynamics of the lipids, may influence the final structure and hence the calculated properties. Self-assembled structures would avoid this dependence on the initial configuration, however, the size and length scales involved make self-assembly impractical to study with atomistic models. Here, we report on the development of coarse-grained models of SC lipids designed to study self-assembly. Building on previous work, we present the interactions between the headgroups of ceramide and free fatty acid developed using the multistate iterative Boltzmann inversion method. Validation of the new interactions is performed with simulations of preassembled bilayers and good agreement between the atomistic and coarse-grained models is found for structural properties. The self-assembly of mixtures of ceramide and free fatty acid is investigated and both bilayer and multilayer structures are found to form. This work therefore represents a necessary step in studying SC lipid systems on multiple time and length scales. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. Further developments of multiphysics and multiscale methodologies for coupled nuclear reactor simulations

    International Nuclear Information System (INIS)

    Gomez Torres, Armando Miguel

    2011-01-01

    This doctoral thesis describes the methodological development of coupled neutron-kinetics/thermal-hydraulics codes for the design and safety analysis of reactor systems taking into account the feedback mechanisms on the fuel rod level, according to different approaches. A central part of this thesis is the development and validation of a high fidelity simulation tool, DYNSUB, which results from the ''two-way-coupling'' of DYN3D-SP3 and SUBCHANFLOW. It allows the determination of local safety parameters through a detailed description of the core behavior under stationary and transient conditions at fuel rod level.

  9. Fluctuating hydrodynamics for multiscale modeling and simulation: energy and heat transfer in molecular fluids.

    Science.gov (United States)

    Shang, Barry Z; Voulgarakis, Nikolaos K; Chu, Jhih-Wei

    2012-07-28

    This work illustrates that fluctuating hydrodynamics (FHD) simulations can be used to capture the thermodynamic and hydrodynamic responses of molecular fluids at the nanoscale, including those associated with energy and heat transfer. Using all-atom molecular dynamics (MD) trajectories as the reference data, the atomistic coordinates of each snapshot are mapped onto mass, momentum, and energy density fields on Eulerian grids to generate a corresponding field trajectory. The molecular length-scale associated with finite molecule size is explicitly imposed during this coarse-graining by requiring that the variances of density fields scale inversely with the grid volume. From the fluctuations of field variables, the response functions and transport coefficients encoded in the all-atom MD trajectory are computed. By using the extracted fluid properties in FHD simulations, we show that the fluctuations and relaxation of hydrodynamic fields quantitatively match with those observed in the reference all-atom MD trajectory, hence establishing compatibility between the atomistic and field representations. We also show that inclusion of energy transfer in the FHD equations can more accurately capture the thermodynamic and hydrodynamic responses of molecular fluids. The results indicate that the proposed MD-to-FHD mapping with explicit consideration of finite molecule size provides a robust framework for coarse-graining the solution phase of complex molecular systems.

  10. An analog simulation technique for distributed flow systems

    DEFF Research Database (Denmark)

    Jørgensen, Sten Bay; Kümmel, Mogens

    1973-01-01

    earlier[3]. This is an important extension since flow systems are frequently controlled through manipulation of the flow rate. Previously the tech­nique has been applied with constant flows [4, 5]. Results demonstrating the new hardware are presented from simula­tion of a transportation lag and a double......Simulation of distributed flow systems in chemical engine­ering has been applied more and more during the last decade as computer techniques have developed [l]. The applications have served the purpose of identification of process dynamics and parameter estimation as well as improving process...... and process control design. Although the conventional analog computer has been expanded with hybrid techniques and digital simulation languages have appeared, none of these has demonstrated superiority in simulating distributed flow systems in general [l]. Conventional analog techniques are expensive...

  11. A simple method for potential flow simulation of cascades

    Indian Academy of Sciences (India)

    vortex panel method to simulate potential flow in cascades is presented. The cascade ... The fluid loading on the blades, such as the normal force and pitching moment, may ... of such discrete infinite array singularities along the blade surface.

  12. Illuminating the star clusters and satellite galaxies with multi-scale baryonic simulations

    Science.gov (United States)

    Maji, Moupiya; Zhu, Qirong; Li, Yuexing; Marinacci, Federico; Charlton, Jane; Hernquist, Lars; Knebe, Alexander

    2018-01-01

    Over the past decade, advances in computational architecture have made it possible for the first time to investigate some of the fundamental questions around the formation, evolution and assembly of the building blocks of the universe; star clusters and galaxies. In this talk, I will focus on two major questions: What is the origin of the observed universal lognormal mass function in globular clusters? What is the statistical distribution of the properties of satellite planes in a large sample of satellite systems?Observations of globular clusters show that they have universal lognormal mass functions with a characteristic peak at 2X105 MSun, although the origin of this peaked distribution is unclear. We investigate the formation of star clusters in interacting galaxies using baryonic simulations and found that massive clusters preferentially form in extremely high pressure gas clouds which reside in highly shocked regions produced by galaxy interactions. These massive clusters have quasi-lognormal initial mass functions with a peak around ~106MSun which may survive dynamical evolution and slowly evolve into the universal lognormal profiles observed today.The classical Milky Way (MW) satellites are observed to be distributed in a highly-flattened plane, called Disk of Satellites (DoS). However the significance, coherence and origin of DoS is highly debated. To understand this, we first analyze all MW satellites and find that a small sample size can artificially produce a highly anisotropic spatial distribution and a strong clustering of their angular momentum. Comparing a baryonic simulation of a MW-sized galaxy with its N-body counterpart we find that an anisotropic DoS can originate from baryonic processes. Furthermore, we explore the statistical distribution of DoS properties by analyzing 2591 satellite systems in the cosmological hydrodynamic simulation Illustris. We find that the DoS becomes more isotropic with increasing sample sizes and most (~90%) satellite

  13. Digital Rock Simulation of Flow in Carbonate Samples

    Science.gov (United States)

    Klemin, D.; Andersen, M.

    2014-12-01

    Reservoir engineering has becomes more complex to deal with current challenges, so core analysts must understand and model pore geometries and fluid behaviors at pores scales more rapidly and realistically. We introduce an industry-unique direct hydrodynamic pore flow simulator that operates on pore geometries from digital rock models obtained using microCT or 3D scanning electron microscope (SEM) images. The PVT and rheological models used in the simulator represent real reservoir fluids. Fluid-solid interactions are introduced using distributed micro-scale wetting properties. The simulator uses density functional approach applied for hydrodynamics of complex systems. This talk covers selected applications of the simulator. We performed microCT scanning of six different carbonate rock samples from homogeneous limestones to vuggy carbonates. From these, we constructed digital rock models representing pore geometries for the simulator. We simulated nonreactive tracer flow in all six digital models using a digital fluid description that included a passive tracer solution. During the simulation, we evaluated the composition of the effluent. Results of tracer flow simulations corresponded well with experimental data of nonreactive tracer floods for the same carbonate rock types. This simulation data of the non-reactive tracer flow can be used to calculate the volume of the rock accessible by the fluid, which can be further used to predict response of a porous medium to a reactive fluid. The described digital core analysis workflow provides a basis for a wide variety of activities, including input to design acidizing jobs and evaluating treatment efficiency and EOR economics. Digital rock multiphase flow simulations of a scanned carbonate rock evaluated the effect of wettability on flow properties. Various wetting properties were tested: slightly oil wet, slightly water wet, and water wet. Steady-state relative permeability simulations yielded curves for all three

  14. Application of Mortar Coupling in Multiscale Modelling of Coupled Flow, Transport, and Biofilm Growth in Porous Media

    Science.gov (United States)

    Laleian, A.; Valocchi, A. J.; Werth, C. J.

    2017-12-01

    Multiscale models of reactive transport in porous media are capable of capturing complex pore-scale processes while leveraging the efficiency of continuum-scale models. In particular, porosity changes caused by biofilm development yield complex feedbacks between transport and reaction that are difficult to quantify at the continuum scale. Pore-scale models, needed to accurately resolve these dynamics, are often impractical for applications due to their computational cost. To address this challenge, we are developing a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled with a mortar method providing continuity at interfaces. We explore two decompositions of coupled pore-scale and continuum-scale regions to study biofilm growth in a transverse mixing zone. In the first decomposition, all reaction is confined to a pore-scale region extending the transverse mixing zone length. Only solute transport occurs in the surrounding continuum-scale regions. Relative to a fully pore-scale result, we find the multiscale model with this decomposition has a reduced run time and consistent result in terms of biofilm growth and solute utilization. In the second decomposition, reaction occurs in both an up-gradient pore-scale region and a down-gradient continuum-scale region. To quantify clogging, the continuum-scale model implements empirical relations between porosity and continuum-scale parameters, such as permeability and the transverse dispersion coefficient. Solutes are sufficiently mixed at the end of the pore-scale region, such that the initial reaction rate is accurately computed using averaged concentrations in the continuum-scale region. Relative to a fully pore-scale result, we find accuracy of biomass growth in the multiscale model with this decomposition improves as the interface between pore-scale and continuum-scale regions moves downgradient where transverse mixing is more fully developed. Also, this

  15. Understanding the catalytic activity of gold nanoparticles through multi-scale simulations

    DEFF Research Database (Denmark)

    Brodersen, Simon Hedegaard; Vej-Hansen, Ulrik Grønbjerg; Larsen, Britt Hvolbæk

    2011-01-01

    We investigate how the chemical reactivity of gold nanoparticles depends on the cluster size and shape using a combination of simulation techniques at different length scales, enabling us to model at the atomic level the shapes of clusters in the size range relevant for catalysis. The detailed......-coordinated active sites is found, and their reactivities are extracted from models based on Density Functional Theory calculations. This enables us to determine the chemical activity of clusters in the same range of particle sizes that is accessible experimentally. The variation of reactivity with particle size...... is in excellent agreement with experiments, and we conclude that the experimentally observed trends are mostly explained by the high reactivity of under-coordinated corner atoms on the gold clusters. Other effects, such as the effect of the substrate, may influence the reactivities significantly, but the presence...

  16. Multiscale Simulations of Lamellar PS–PEO Block Copolymers Doped with LiPF6 Ions

    KAUST Repository

    Sethuraman, Vaidyanathan

    2017-06-02

    We report the results of atomistic simulations of the structural equilibrium properties of PS–PEO block copolymer (BCP) melt in the ordered lamellar phase doped with LiPF6 salt. A hybrid simulation strategy, consisting of steps of coarse-graining and inverse coarse-graining, was employed to equilibrate the melt at an atomistic resolution in the ordered phase. We characterize the structural distributions between different atoms/ions and compare the features arising in BCPs against the corresponding behavior in PEO homopolymers for different salt concentrations. In addition, the local structural distributions are characterized in the lamellar phase as a function of distance from the interface. The cation–anion radial distribution functions (RDF) display stronger coordination in the block copolymer melts at high salt concentrations, whereas the trends are reversed for low salt concentrations. Radial distribution functions isolated in the PEO and PS domains demonstrate that the stronger coordination seen in BCPs arises from the influence of both the higher fraction of ions segregated in the PS phase and the influence of interactions in the PS domain. Such a behavior also manifests in the cation–anion clusters, which show a larger fraction of free ions in the BCP. While the average number of free anions (cations) decreases with increasing salt concentration, higher order aggregates of LiPF6 increase with increasing salt concentration. Further, the cation–anion RDFs display spatial heterogeneity, with a stronger cation–anion binding in the interfacial region compared to bulk of the PEO domain.

  17. Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids.

    Science.gov (United States)

    Nebgen, Benjamin T; Magurudeniya, Harsha D; Kwock, Kevin W C; Ringstrand, Bryan S; Ahmed, Towfiq; Seifert, Sönke; Zhu, Jian-Xin; Tretiak, Sergei; Firestone, Millicent A

    2017-12-14

    Molecular dynamics simulations (up to the nanoscale) were performed on the 3-methyl-1-pentylimidazolium ionic liquid cation paired with three anions; chloride, nitrate, and thiocyanate as aqueous mixtures, using the effective fragment potential (EFP) method, a computationally inexpensive way of modeling intermolecular interactions. The simulations provided insight (preferred geometries, radial distribution functions and theoretical proton NMR resonances) into the interactions within the ionic domain and are validated against 1 H NMR spectroscopy and small- and wide-angle X-ray scattering experiments on 1-decyl-3-methylimidazolium. Ionic liquids containing thiocyanate typically resist gelation and form poorly ordered lamellar structures upon mixing with water. Conversely, chloride, a strongly coordinating anion, normally forms strong physical gels and produces well-ordered nanostructures adopting a variety of structural motifs over a very wide range of water compositions. Nitrate is intermediate in character, whereby upon dispersal in water it displays a range of viscosities and self-assembles into nanostructures with considerable variability in the fidelity of ordering and symmetry, as a function of water content in the binary mixtures. The observed changes in the macro and nanoscale characteristics were directly correlated to ionic domain structures and intermolecular interactions as theoretically predicted by the analysis of MD trajectories and calculated RDFs. Specifically, both chloride and nitrate are positioned in the plane of the cation. Anion to cation proximity is dependent on water content. Thiocyanate is more susceptible to water insertion into the second solvent shell. Experimental 1 H NMR chemical shifts monitor the site-specific competition dependence with water content in the binary mixtures. Thiocyanate preferentially sits above and below the aromatic ring plane, a state disallowing interaction with the protons on the imidazolium ring.

  18. Simulation based engineering in fluid flow design

    CERN Document Server

    Rao, J S

    2017-01-01

    This volume offers a tool for High Performance Computing (HPC). A brief historical background on the subject is first given. Fluid Statics dealing with Pressure in fluids at rest, Buoyancy and Basics of Thermodynamics are next presented. The Finite Volume Method, the most convenient process for HPC, is explained in one-dimensional approach to diffusion with convection and pressure velocity coupling. Adiabatic, isentropic and supersonic flows in quasi-one dimensional flows in axisymmetric nozzles is considered before applying CFD solutions. Though the theory is restricted to one-dimensional cases, three-dimensional CFD examples are also given. Lastly, nozzle flows with normal shocks are presented using turbulence models. Worked examples and exercises are given in each chapter. Fluids transport thermal energy for its conversion to kinetic energy, thus playing a major role that is central to all heat engines. With the advent of rotating machinery in the 20th century, Fluid Engineering was developed in the form o...

  19. Wind flow simulation over flat terrain using CFD based software

    International Nuclear Information System (INIS)

    Petrov, Peter; Terziev, Angel; Genovski, Ivan

    2009-01-01

    Velocity distribution recognition over definite place (terrain) is very important because due to that the zones with high energy potential could be defined (the fields with high velocities). This is a precondition for optimal wind turbine generators micro-sitting. In current work a simulation of the open flow over the flat terrain using the CFD based software is reviewed. The simulations are made of a real fluid flow in order to be defined the velocity fields over the terrain

  20. Numerical simulation of flow in Brush Creek Valley, Colorado

    International Nuclear Information System (INIS)

    Leone, J.M. Jr.; Lee, R.L.

    1987-06-01

    In this paper, we present some results from our three-dimensional, non-hydrostatic, finite element model applied to simulations of flow in Brush Creek Valley. These simulations are not intended to reproduce any particular experiment, but rather are to evaluate the qualitative performance of the model, to explore the major difficulties involved, and to begin sensitivity studies of the flows of interest. 2 refs., 11 figs

  1. DSMC simulation of feed jet flow in gas centrifuge

    International Nuclear Information System (INIS)

    Jiang Dongjun; Zeng Shi

    2011-01-01

    Feed jet flow acts an important role for the counter-current in gas centrifuge. Direct simulation Monte-Carlo (DSMC) method was adopted to simulate the structure of the radial feed jet model. By setting the proper boundary conditions and the collision model of molecules, the flow distributions of the 2D radial feed jet were acquired under different feed conditions, including the wave structure of feed jet and the profile of the flow parameters. The analyses of the calculation results note the following flow phenomena: Near the radial outflow boundary, the obvious peaks of the flow parameters exist; higher speed of feed gas brings stronger influence on the flow field of the centrifuge; including the density, pressure and velocity of the gas, the distribution of the temperature is affected by the feed jet, at the outflow boundary, temperature to double times of the average value. (authors)

  2. Friction dependence of shallow granular flows from discrete particle simulations

    NARCIS (Netherlands)

    Thornton, Anthony Richard; Weinhart, Thomas; Luding, Stefan; Bokhove, Onno

    2011-01-01

    A shallow-layer model for granular flows is completed with a closure relation for the macroscopic bed friction or basal roughness obtained from micro-scale discrete particle simulations of steady flows. We systematically vary the bed friction by changing the contact friction coefficient between

  3. Visualization and simulation of complex flows in biomedical engineering

    CERN Document Server

    Imai, Yohsuke; Ishikawa, Takuji; Oliveira, Mónica

    2014-01-01

    This book focuses on the most recent advances in the application of visualization and simulation methods to understand the flow behavior of complex fluids used in biomedical engineering and other related fields. It shows the physiological flow behavior in large arteries, microcirculation, respiratory systems and in biomedical microdevices.

  4. Local grid refinement for free-surface flow simulations

    NARCIS (Netherlands)

    van der Plas, Peter

    2017-01-01

    The principal goal of the current study is to explore and investigate the potential of local grid refinement for increasing the numerical efficiency of free-surface flow simulations in a practical context. In this thesis we propose a method for local grid refinement in the free-surface flow model

  5. Theory, simulation, and experimental studies of zonal flows

    International Nuclear Information System (INIS)

    Hahm, T. S.; Burrell, K.H.; Lin, Z.; Nazikian, R.; Synakowski, E.J.

    2000-01-01

    The authors report on current theoretical understanding of the characteristics of self-generated zonal flows as observed in nonlinear gyrokinetic simulations of toroidal ITG turbulence [Science 281, 1835 (1998)], and discuss various possibilities for experimental measurements of signature of zonal flows

  6. Simulations of flow induced ordering in viscoelastic fluids

    NARCIS (Netherlands)

    Santos de Oliveira, I.S.

    2012-01-01

    In this thesis we report on simulations of colloidal ordering phenomena in shearthinning viscoelastic fluids under shear flow. Depending on the characteristics of the fluid, the colloids are observed to align in the direction of the flow. These string-like structures remain stable as long as the

  7. Smoothed particle hydrodynamics simulations of flow separation at bends

    NARCIS (Netherlands)

    Hou, Q.; Kruisbrink, A.C.H.; Pearce, F.R.; Tijsseling, A.S.; Yue, T.

    2014-01-01

    The separated flow in two-dimensional bends is numerically simulated for a right-angled bend with different ratios of the channel widths and for a symmetric bend with different turning angles. Unlike the potential flow solutions that have several restrictive assumptions, the Euler equations are

  8. Smoothed particle hydrodynamics simulations of flow separation at bends

    NARCIS (Netherlands)

    Hou, Q.; Kruisbrink, A.C.H.; Pearce, F.R.; Tijsseling, A.S.; Yue, T.

    2013-01-01

    The separated flow in two-dimensional bends is numerically simulated for a right-angled bend with different ratios of the channel widths and for a symmetric bend with different turning angles. Unlike the potential flow solutions that have several restrictive assumptions, the Euler equations are

  9. Special issue of selected papers from the second UK-Japan bilateral Workshop and First ERCOFTAC Workshop on Turbulent Flows Generated/Designed in Multiscale/Fractal Ways, London, March 2012

    Science.gov (United States)

    Laizet, Sylvain; Sakai, Yasuhiko; Christos Vassilicos, J.

    2013-12-01

    This special issue of Fluid Dynamics Research includes nine papers which are based on nine of the presentations at the Second UK-Japan bilateral Workshop and First ERCOFTAC Workshop on 'Turbulent flows generated/designed in multiscale/fractal ways: fundamentals and applications' held from 26 to 27 March 2012 at Imperial College London, UK. The research area of fractal-generated turbulent flows started with a chapter published in 2001 in one of the conference proceedings which came out of the 1999 Isaac Newton Institute 6 month Programme on Turbulence in Cambridge (UK). However, the first results which formed the basis of much of the work reported in this special issue started appearing from 2007 onwards and progress since then could perhaps be described as not insignificant. Research in this area has resulted in the following six notable advances: (a) the definition of two new length-scales characterizing grid-generated turbulence; (b) enhanced and energy-efficient stirring and scalar transfer by fractal grid and fractal openings/flanges with applications, in particular, to improved turbulence generation for combustion; (c) the non-equilibrium turbulent dissipation law; (d) non-equilibrium axisymmetric wake laws; (e) insights into the dependence of drag forces and vortex shedding on the fractal geometry of fractal objects and simulation methods for the calculation of drag of fractal trees; and (f) the invention and successful proof of concept of fractal spoilers and fractal fences. The present special issue contains papers directly related to these advances and can be seen as a reflection of the current research in the field of fractal-generated turbulent flows and their differences and commonalities with other turbulent flows. The financial support from the Japan Society for the Promotion of Science has been decisive for the organization and success of this workshop. We are also grateful to ERCOFTAC who put in place the EU-wide Special Interest Group on multiscale

  10. Breaking the power law: Multiscale simulations of self-ion irradiated tungsten

    Science.gov (United States)

    Jin, Miaomiao; Permann, Cody; Short, Michael P.

    2018-06-01

    The initial stage of radiation defect creation has often been shown to follow a power law distribution at short time scales, recently so with tungsten, following many self-organizing patterns found in nature. The evolution of this damage, however, is dominated by interactions between defect clusters, as the coalescence of smaller defects into clusters depends on the balance between transport, absorption, and emission to/from existing clusters. The long-time evolution of radiation-induced defects in tungsten is studied with cluster dynamics parameterized with lower length scale simulations, and is shown to deviate from a power law size distribution. The effects of parameters such as dose rate and total dose, as parameters affecting the strength of the driving force for defect evolution, are also analyzed. Excellent agreement is achieved with regards to an experimentally measured defect size distribution at 30 K. This study provides another satisfactory explanation for experimental observations in addition to that of primary radiation damage, which should be reconciled with additional validation data.

  11. Modeling natural emissions in the Community Multiscale Air Quality (CMAQ model – Part 2: Modifications for simulating natural emissions

    Directory of Open Access Journals (Sweden)

    S. F. Mueller

    2011-01-01

    Full Text Available The Community Multiscale Air Quality (CMAQ model version 4.6 has been revised with regard to the representation of chlorine (HCl, ClNO2 and sulfur (dimethylsulfide, or DMS, and H2S, and evaluated against observations and earlier published models. Chemistry parameterizations were based on published reaction kinetic data and a recently developed cloud chemistry model that includes heterogeneous reactions of organic sulfur compounds. Evaluation of the revised model was conducted using a recently enhanced data base of natural emissions that includes ocean and continental sources of DMS, H2S, chlorinated gases and lightning NOx for the continental United States and surrounding regions. Results using 2002 meteorology and emissions indicated that most simulated "natural" (plus background chemical and aerosol species exhibit the expected seasonal variations at the surface. Ozone exhibits a winter and early spring maximum consistent with ozone data and an earlier published model. Ozone distributions reflect the influences of atmospheric dynamics and pollutant background levels imposed on the CMAQ simulation by boundary conditions derived from a global model. A series of model experiments reveals that the consideration of gas-phase organic sulfur chemistry leads to sulfate aerosol increases over most of the continental United States. Cloud chemistry parameterization changes result in widespread decreases in SO2 across the modeling domain and both increases and decreases in sulfate. Most cloud-mediated sulfate increases occurred mainly over the Pacific Ocean (up to about 0.1 μg m−3 but also over and downwind from the Gulf of Mexico (including parts of the eastern US. Geographic variations in simulated SO2 and sulfate are due to the link between DMS/H2S and their byproduct SO2, the heterogeneity of cloud cover and precipitation (precipitating clouds act as

  12. Simulation of the groundwater flow of the Kivetty area

    International Nuclear Information System (INIS)

    Taivassalo, V.; Meszaros, F.

    1994-02-01

    Teollisuuden Voima Oy (TVO) is preparing for the final disposal of spent nuclear fuel into crystalline bedrock in Finland. Groundwater flow modelling is a part of the preliminary site investigation work. The aim is to simulate groundwater flow as realistically as possible in view of the experimental data available. Three dimensional groundwater flow modelling is based on a conceptual bedrock model. The modelling results will be used in the site evaluation process. Observations from flow simulations will also be used to identify and study uncertainties included in the site characterization. First a conceptual flow model for the Kivetty site in Konginkangas was developed. As a second stage the flow model was calibrated. The goal was to increase the reality of the model. To evaluate the reality of the flow model, the values of the input and output parameters were compared with the field data. Finally groundwater flow simulation results were computed and groundwater flow at the Kivetty area was analysed. (50 refs., 78 figs., 7 tabs.)

  13. Interface tracking simulations of bubbly flows in PWR relevant geometries

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Jun, E-mail: jfang3@ncsu.edu [Department of Nuclear Engineering, North Carolina State University, Raleigh, NC 27695 (United States); Rasquin, Michel, E-mail: michel.rasquin@colorado.edu [Aerospace Engineering Department, University of Colorado, Boulder, CO 80309 (United States); Bolotnov, Igor A., E-mail: igor_bolotnov@ncsu.edu [Department of Nuclear Engineering, North Carolina State University, Raleigh, NC 27695 (United States)

    2017-02-15

    Highlights: • Simulations were performed for turbulent bubbly flows in PWR subchannel geometry. • Liquid turbulence is fully resolved by direct numerical simulation approach. • Bubble behavior is captured using level-set interface tracking method. • Time-averaged single- and two-phase turbulent flow statistical quantities are obtained. - Abstract: The advances in high performance computing (HPC) have allowed direct numerical simulation (DNS) approach coupled with interface tracking methods (ITM) to perform high fidelity simulations of turbulent bubbly flows in various complex geometries. In this work, we have chosen the geometry of the pressurized water reactor (PWR) core subchannel to perform a set of interface tracking simulations (ITS) with fully resolved liquid turbulence. The presented research utilizes a massively parallel finite-element based code, PHASTA, for the subchannel geometry simulations of bubbly flow turbulence. The main objective for this research is to demonstrate the ITS capabilities in gaining new insight into bubble/turbulence interactions and assisting the development of improved closure laws for multiphase computational fluid dynamics (M-CFD). Both single- and two-phase turbulent flows were studied within a single PWR subchannel. The analysis of numerical results includes the mean gas and liquid velocity profiles, void fraction distribution and turbulent kinetic energy profiles. Two sets of flow rates and bubble sizes were used in the simulations. The chosen flow rates corresponded to the Reynolds numbers of 29,079 and 80,775 based on channel hydraulic diameter (D{sub h}) and mean velocity. The finite element unstructured grids utilized for these simulations include 53.8 million and 1.11 billion elements, respectively. This has allowed to fully resolve all the turbulence scales and the deformable interfaces of individual bubbles. For the two-phase flow simulations, a 1% bubble volume fraction was used which resulted in 17 bubbles in

  14. Simulations of MHD flows with moving interfaces

    CERN Document Server

    Gerbeau, J F; Le Bris, C

    2003-01-01

    We report on the numerical simulation of a two-fluid magnetohydrodynamics problem arising in the industrial production of aluminium. The motion of the two non-miscible fluids is modeled through the incompressible Navier-Stokes equations coupled with the Maxwell equations. Stabilized finite elements techniques and an arbitrary Lagrangian-Eulerian formulation (for the motion of the interface separating the two fluids) are used in the numerical simulation. With a view to justifying our strategy, details on the numerical analysis of the problem, with a special emphasis on conservation and stability properties and on the surface tension discretization, as well as results on tests cases are provided. Examples of numerical simulations of the industrial case are eventually presented.

  15. MesoBioNano Explorer-A Universal Program for Multiscale Computer Simulations of Complex Molecular Structure and Dynamics

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Yakubovich, Alexander V.; Nikolaev, Pavel V.

    2012-01-01

    it significantly different from the existing codes, is its universality and applicability to the description of a broad range of problems involving different molecular systems. Most of the existing codes are developed for particular classes of molecular systems and do not permit multiscale approach while MBN...

  16. Numerical simulations of viscoelastic flows with free surfaces

    DEFF Research Database (Denmark)

    Comminal, Raphaël; Spangenberg, Jon; Hattel, Jesper Henri

    2013-01-01

    We present a new methodology to simulate viscoelastic flows with free-surfaces. These simulations are motivated by the modelling of polymers manufacturing techniques, such as extrusion and injection moulding. One of the consequences of viscoelasticity is that polymeric materials have a “memory...

  17. Exploring Students' Flow Experiences in Business Simulation Games

    Science.gov (United States)

    Buil, I.; Catalán, S.; Martínez, E.

    2018-01-01

    Business simulation games are a motivational and engaging tool for teaching business management. However, relatively little is known about what factors contribute to their success. This study explores the role of flow experienced while using business simulation games. Specifically, this research investigates the influence of challenge, skills,…

  18. Launch Environment Water Flow Simulations Using Smoothed Particle Hydrodynamics

    Science.gov (United States)

    Vu, Bruce T.; Berg, Jared J.; Harris, Michael F.; Crespo, Alejandro C.

    2015-01-01

    This paper describes the use of Smoothed Particle Hydrodynamics (SPH) to simulate the water flow from the rainbird nozzle system used in the sound suppression system during pad abort and nominal launch. The simulations help determine if water from rainbird nozzles will impinge on the rocket nozzles and other sensitive ground support elements.

  19. Direct numerical simulations of gas-liquid multiphase flows

    CERN Document Server

    Tryggvason, Grétar; Zaleski, Stéphane

    2011-01-01

    Accurately predicting the behaviour of multiphase flows is a problem of immense industrial and scientific interest. Modern computers can now study the dynamics in great detail and these simulations yield unprecedented insight. This book provides a comprehensive introduction to direct numerical simulations of multiphase flows for researchers and graduate students. After a brief overview of the context and history the authors review the governing equations. A particular emphasis is placed on the 'one-fluid' formulation where a single set of equations is used to describe the entire flow field and

  20. Numerical simulation of flow behavior in tight lattice rod bundle

    International Nuclear Information System (INIS)

    Yu Yiqi; Yang Yanhua; Gu Hanyang; Cheng Xu; Song Xiaoming; Wang Xiaojun

    2009-01-01

    The Numerical investigation is performed on the air turbulent flow in triangular rod bundle array. Based on the experimental data, the eddy viscosity turbulent model and the Reynold stress turbulent model are evaluated to simulate the flow behavior in the tight lattice. The results show that SSG Reynolds Stress Model has shown superior predictive performance than other Reynolds-stress models, which indicates that the simulation of the anisotropy of the turbulence is significant in the tight lattice. The result with different Reynolds number and geometry shows that the magnitude of the secondary flow is almost independent of the Reynolds number, but it increases with the decrease of the P/D. (authors)

  1. Collaborating for Multi-Scale Chemical Science

    Energy Technology Data Exchange (ETDEWEB)

    William H. Green

    2006-07-14

    Advanced model reduction methods were developed and integrated into the CMCS multiscale chemical science simulation software. The new technologies were used to simulate HCCI engines and burner flames with exceptional fidelity.

  2. Numerical Simulation of Early Age Cracking of Reinforced Concrete Bridge Decks with a Full-3D Multiscale and Multi-Chemo-Physical Integrated Analysis

    Directory of Open Access Journals (Sweden)

    Tetsuya Ishida

    2018-03-01

    Full Text Available In November 2011, the Japanese government resolved to build “Revival Roads” in the Tohoku region to accelerate the recovery from the Great East Japan Earthquake of March 2011. Because the Tohoku region experiences such cold and snowy weather in winter, complex degradation from a combination of frost damage, chloride attack from de-icing agents, alkali–silica reaction, cracking and fatigue is anticipated. Thus, to enhance the durability performance of road structures, particularly reinforced concrete (RC bridge decks, multiple countermeasures are proposed: a low water-to-cement ratio in the mix, mineral admixtures such as ground granulated blast furnace slag and/or fly ash to mitigate the risks of chloride attack and alkali–silica reaction, anticorrosion rebar and 6% entrained air for frost damage. It should be noted here that such high durability specifications may conversely increase the risk of early age cracking caused by temperature and shrinkage due to the large amounts of cement and the use of mineral admixtures. Against this background, this paper presents a numerical simulation of early age deformation and cracking of RC bridge decks with full 3D multiscale and multi-chemo-physical integrated analysis. First, a multiscale constitutive model of solidifying cementitious materials is briefly introduced based on systematic knowledge coupling microscopic thermodynamic phenomena and microscopic structural mechanics. With the aim to assess the early age thermal and shrinkage-induced cracks on real bridge deck, the study began with extensive model validations by applying the multiscale and multi-physical integrated analysis system to small specimens and mock-up RC bridge deck specimens. Then, through the application of the current computational system, factors that affect the generation and propagation of early age thermal and shrinkage-induced cracks are identified via experimental validation and full-scale numerical simulation on real

  3. Numerical simulations of seepage flow in rough single rock fractures

    Directory of Open Access Journals (Sweden)

    Qingang Zhang

    2015-09-01

    Full Text Available To investigate the relationship between the structural characteristics and seepage flow behavior of rough single rock fractures, a set of single fracture physical models were produced using the Weierstrass–Mandelbrot functions to test the seepage flow performance. Six single fractures, with various surface roughnesses characterized by fractal dimensions, were built using COMSOL multiphysics software. The fluid flow behavior through the rough fractures and the influences of the rough surfaces on the fluid flow behavior was then monitored. The numerical simulation indicates that there is a linear relationship between the average flow velocity over the entire flow path and the fractal dimension of the rough surface. It is shown that there is good a agreement between the numerical results and the experimental data in terms of the properties of the fluid flowing through the rough single rock fractures.

  4. Numerical simulation of flow field in the China advanced research reactor flow-guide tank

    International Nuclear Information System (INIS)

    Xu Changjiang

    2002-01-01

    The flow-guide tank in China advanced research reactor (CARR) acts as a reactor inlet coolant distributor and play an important role in reducing the flow-induced vibration of the internal components of the reactor core. Numerical simulations of the flow field in the flow-guide tank under different conceptual designing configurations are carried out using the PHOENICS3.2. It is seen that the inlet coolant is well distributed circumferentially into the flow-guide tank with the inlet buffer plate and the flow distributor barrel. The maximum cross-flow velocity within the flow-guide tank is reduced significantly, and the reduction of flow-induced vibration of reactor internals is expected

  5. Numerical Simulation of Flow Behavior within a Venturi Scrubber

    Directory of Open Access Journals (Sweden)

    M. M. Toledo-Melchor

    2014-01-01

    Full Text Available The present work details the three-dimensional numerical simulation of single-phase and two-phase flow (air-water in a venturi scrubber with an inlet and throat diameters of 250 and 122.5 mm, respectively. The dimensions and operating parameters correspond to industrial applications. The mass flow rate conditions were 0.483 kg/s, 0.736 kg/s, 0.861 kg/s, and 0.987 kg/s for the gas only simulation; the mass flow rate for the liquid was 0.013 kg/s and 0.038 kg/s. The gas flow was simulated in five geometries with different converging and diverging angles while the two-phase flow was only simulated for one geometry. The results obtained were validated with experimental data obtained by other researchers. The results show that the pressure drop depends significantly on the gas flow rate and that water flow rate does not have significant effects neither on the pressure drop nor on the fluid maximum velocity within the scrubber.

  6. Numerical Simulation of Flow Behavior within a Venturi Scrubber

    OpenAIRE

    M. M. Toledo-Melchor; C. del C. Gutiérrez-Torres; J. A. Jiménez-Bernal; J. G. Barbosa-Saldaña; S. A. Martínez-Delgadillo; H. R. Mollinedo-Ponce de León; A. Yoguéz-Seoane; A. Alonzo-García

    2014-01-01

    The present work details the three-dimensional numerical simulation of single-phase and two-phase flow (air-water) in a venturi scrubber with an inlet and throat diameters of 250 and 122.5 mm, respectively. The dimensions and operating parameters correspond to industrial applications. The mass flow rate conditions were 0.483 kg/s, 0.736 kg/s, 0.861 kg/s, and 0.987 kg/s for the gas only simulation; the mass flow rate for the liquid was 0.013 kg/s and 0.038 kg/s. The gas flow was simulated in f...

  7. Modeling and simulation of flow field in giant magnetostrictive pump

    Science.gov (United States)

    Zhao, Yapeng; Ren, Shiyong; Lu, Quanguo

    2017-09-01

    Recent years, there has been significant research in the design and analysis of giant magnetostrictive pump. In this paper, the flow field model of giant magnetostrictive pump was established and the relationship between pressure loss and working frequency of piston was studied by numerical simulation method. Then, the influence of different pump chamber height on pressure loss in giant magnetostrictive pump was studied by means of flow field simulation. Finally, the fluid pressure and velocity vector distribution in giant magnetostrictive pump chamber were simulated.

  8. Simulating emission and chemical evolution of coarse sea-salt particles in the Community Multiscale Air Quality (CMAQ model

    Directory of Open Access Journals (Sweden)

    J. T. Kelly

    2010-04-01

    Full Text Available Chemical processing of sea-salt particles in coastal environments significantly impacts concentrations of particle components and gas-phase species and has implications for human exposure to particulate matter and nitrogen deposition to sensitive ecosystems. Emission of sea-salt particles from the coastal surf zone is known to be elevated compared to that from the open ocean. Despite the importance of sea-salt emissions and chemical processing, the US EPA's Community Multiscale Air Quality (CMAQ model has traditionally treated coarse sea-salt particles as chemically inert and has not accounted for enhanced surf-zone emissions. In this article, updates to CMAQ are described that enhance sea-salt emissions from the coastal surf zone and allow dynamic transfer of HNO3, H2SO4, HCl, and NH3 between coarse particles and the gas phase. Predictions of updated CMAQ models and the previous release version, CMAQv4.6, are evaluated using observations from three coastal sites during the Bay Regional Atmospheric Chemistry Experiment (BRACE in Tampa, FL in May 2002. Model updates improve predictions of NO3, SO42−, NH4+, Na+, and Cl concentrations at these sites with only a 8% increase in run time. In particular, the chemically interactive coarse particle mode dramatically improves predictions of nitrate concentration and size distributions as well as the fraction of total nitrate in the particle phase. Also, the surf-zone emission parameterization improves predictions of total sodium and chloride concentration. Results of a separate study indicate that the model updates reduce the mean absolute error of nitrate predictions at coastal CASTNET and SEARCH sites in the eastern US. Although the new model features improve performance relative to CMAQv4.6, some persistent differences exist between observations and predictions

  9. A particle-based method for granular flow simulation

    KAUST Repository

    Chang, Yuanzhang; Bao, Kai; Zhu, Jian; Wu, Enhua

    2012-01-01

    We present a new particle-based method for granular flow simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke's law, is included in the momentum governing equation to handle the friction of granular materials. Viscosity force is also added to simulate the dynamic friction for the purpose of smoothing the velocity field and further maintaining the simulation stability. Benefiting from the Lagrangian nature of the SPH method, large flow deformation can be well handled easily and naturally. In addition, a signed distance field is also employed to enforce the solid boundary condition. The experimental results show that the proposed method is effective and efficient for handling the flow of granular materials, and different kinds of granular behaviors can be well simulated by adjusting just one parameter. © 2012 Science China Press and Springer-Verlag Berlin Heidelberg.

  10. CFD simulation of subcooled flow boiling at low pressure

    International Nuclear Information System (INIS)

    Koncar, B.; Mavko, B.

    2001-01-01

    An increased interest to numerically simulate the subcooled flow boiling at low pressures (1 to 10 bar) has been aroused in recent years, pursued by the need to perform safety analyses of research nuclear reactors and to investigate the sump cooling concept for future light water reactors. In this paper the subcooled flow boiling has been simulated with a multidimensional two-fluid model used in a CFX-4.3 computational fluid dynamics (CFD) code. The existing model was adequately modified for low pressure conditions. It was shown that interfacial forces, which are usually used for adiabatic flows, need to be modeled to simulate subcooled boiling at low pressure conditions. Simulation results are compared against published experimental data [1] and agree well with experiments.(author)

  11. A particle-based method for granular flow simulation

    KAUST Repository

    Chang, Yuanzhang

    2012-03-16

    We present a new particle-based method for granular flow simulation. In the method, a new elastic stress term, which is derived from a modified form of the Hooke\\'s law, is included in the momentum governing equation to handle the friction of granular materials. Viscosity force is also added to simulate the dynamic friction for the purpose of smoothing the velocity field and further maintaining the simulation stability. Benefiting from the Lagrangian nature of the SPH method, large flow deformation can be well handled easily and naturally. In addition, a signed distance field is also employed to enforce the solid boundary condition. The experimental results show that the proposed method is effective and efficient for handling the flow of granular materials, and different kinds of granular behaviors can be well simulated by adjusting just one parameter. © 2012 Science China Press and Springer-Verlag Berlin Heidelberg.

  12. Microfluidic Manufacturing of Polymeric Nanoparticles: Comparing Flow Control of Multiscale Structure in Single-Phase Staggered Herringbone and Two-Phase Reactors.

    Science.gov (United States)

    Xu, Zheqi; Lu, Changhai; Riordon, Jason; Sinton, David; Moffitt, Matthew G

    2016-12-06

    We compare the microfluidic manufacturing of polycaprolactone-block-poly(ethylene oxide) (PCL-b-PEO) nanoparticles (NPs) in a single-phase staggered herringbone (SHB) mixer and in a two-phase gas-liquid segmented mixer. NPs generated from two different copolymer compositions in both reactors and at three different flow rates, along with NPs generated using a conventional bulk method, are compared with respect to morphologies, dimensions, and internal crystallinities. Our work, the first direct comparison between alternate microfluidic NP synthesis methods, shows three key findings: (i) NP morphologies and dimensions produced in the bulk are different from those produced in a microfluidic mixer, whereas NP crystallinities produced in the bulk and in the SHB mixer are similar; (ii) NP morphologies, dimensions, and crystallinities produced in the single-phase SHB and two-phase mixers at the lowest flow rate are similar; and (iii) NP morphologies, dimensions, and crystallinities change with flow rate in the two-phase mixer but not in the single-phase SHB mixer. These findings provide new insights into the relative roles of mixing and shear in the formation and flow-directed processing of polymeric NPs in microfluidics, informing future reactor designs for manufacturing NPs of low polydispersity and controlled multiscale structure and function.

  13. Evolution of Radiation Induced Defects in SiC: A Multiscale Simulation Approach

    Science.gov (United States)

    Jiang, Hao

    Because of various excellent properties, SiC has been proposed for many applications in nuclear reactors including cladding layers in fuel rod, fission products container in TRISO fuel, and first wall/blanket in magnetic controlled fusion reactors. Upon exposure to high energy radiation environments, point defects and defect clusters are generated in materials in amounts significantly exceeding their equilibrium concentrations. The accumulation of defects can lead to undesired consequences such as crystalline-to-amorphous transformation1, swelling, and embrittlement, and these phenomena can adversely affect the lifetime of SiC based components in nuclear reactors. It is of great importance to understand the accumulation process of these defects in order to estimate change in properties of this material and to design components with superior ability to withstand radiation damages. Defect clusters are widely in SiC irradiated at the operation temperatures of various reactors. These clusters are believed to cause more than half of the overall swelling of irradiated SiC and can potentially lead to lowered thermal conductivity and mechanical strength. It is critical to understand the formation and growth of these clusters. Diffusion of these clusters is one importance piece to determine the growth rate of clusters; however it is unclear so far due to the challenges in simulating rare events. Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, I performed an extensive search of the migration paths of the most stable carbon tri-interstitial cluster in SiC. This research reveals paths with the lowest energy barriers to migration, rotation, and dissociation of the most stable cluster. Based on these energy barriers, I concluded defect clusters are thermally immobile at temperatures lower than 1500 K and can dissociate into smaller clusters and single interstitials at

  14. Gas-water two-phase flow characterization with Electrical Resistance Tomography and Multivariate Multiscale Entropy analysis.

    Science.gov (United States)

    Tan, Chao; Zhao, Jia; Dong, Feng

    2015-03-01

    Flow behavior characterization is important to understand gas-liquid two-phase flow mechanics and further establish its description model. An Electrical Resistance Tomography (ERT) provides information regarding flow conditions at different directions where the sensing electrodes implemented. We extracted the multivariate sample entropy (MSampEn) by treating ERT data as a multivariate time series. The dynamic experimental results indicate that the MSampEn is sensitive to complexity change of flow patterns including bubbly flow, stratified flow, plug flow and slug flow. MSampEn can characterize the flow behavior at different direction of two-phase flow, and reveal the transition between flow patterns when flow velocity changes. The proposed method is effective to analyze two-phase flow pattern transition by incorporating information of different scales and different spatial directions. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

  15. Simulation of Flow for an Immersed Sphere

    Science.gov (United States)

    2016-12-01

    manufacture , use, or sell any patented invention that may relate to them. This report was cleared for public release by the 96th Air Base Wing, Public...failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE...capability for using the Large Eddy Simulation with LInear Eddy Modeling in 3 Dimensions (LESLIE3D) multiphase physics computer program. A high Reynolds

  16. Multiscale Retinex

    Directory of Open Access Journals (Sweden)

    Ana Belén Petro

    2014-04-01

    Full Text Available While the retinex theory aimed at explaining human color perception, its derivations have led to efficient algorithms enhancing local image contrast, thus permitting among other features, to "see in the shadows". Among these derived algorithms, Multiscale Retinex is probably the most successful center-surround image filter. In this paper, we offer an analysis and implementation of Multiscale Retinex. We point out and resolve some ambiguities of the method. In particular, we show that the important color correction final step of the method can be seriously improved. This analysis permits to come up with an automatic implementation of Multiscale Retinex which is as faithful as possible to the one described in the original paper. Overall, this implementation delivers excellent results and confirms the validity of Multiscale Retinex for image color restoration and contrast enhancement. Nevertheless, while the method parameters can be fixed, we show that a crucial choice must be left to the user, depending on the lightning condition of the image: the method must either be applied to each color independently if a color balance is required, or to the luminance only if the goal is to achieve local contrast enhancement. Thus, we propose two slightly different algorithms to deal with both cases.

  17. Multi-scale simulation and experimental studies of asphaltene aggregation and deposition in capillary flow

    NARCIS (Netherlands)

    Boek, E.S.; Wilson, A.D.; Padding, J.T.; Headen, T.F.; Crawshaw, J.P.

    2010-01-01

    Asphaltenes are known as the "cholesterol" of crude oil. They form nanoaggregates, precipitate, adhere to surfaces, block rock pores, and may alter the wetting characteristics of mineral surfaces within the reservoir, hindering oil recovery efficiency. Despite a significant research effort, the

  18. A flexible open-source toolkit for lava flow simulations

    Science.gov (United States)

    Mossoux, Sophie; Feltz, Adelin; Poppe, Sam; Canters, Frank; Kervyn, Matthieu

    2014-05-01

    Lava flow hazard modeling is a useful tool for scientists and stakeholders confronted with imminent or long term hazard from basaltic volcanoes. It can improve their understanding of the spatial distribution of volcanic hazard, influence their land use decisions and improve the city evacuation during a volcanic crisis. Although a range of empirical, stochastic and physically-based lava flow models exists, these models are rarely available or require a large amount of physical constraints. We present a GIS toolkit which models lava flow propagation from one or multiple eruptive vents, defined interactively on a Digital Elevation Model (DEM). It combines existing probabilistic (VORIS) and deterministic (FLOWGO) models in order to improve the simulation of lava flow spatial spread and terminal length. Not only is this toolkit open-source, running in Python, which allows users to adapt the code to their needs, but it also allows users to combine the models included in different ways. The lava flow paths are determined based on the probabilistic steepest slope (VORIS model - Felpeto et al., 2001) which can be constrained in order to favour concentrated or dispersed flow fields. Moreover, the toolkit allows including a corrective factor in order for the lava to overcome small topographical obstacles or pits. The lava flow terminal length can be constrained using a fixed length value, a Gaussian probability density function or can be calculated based on the thermo-rheological properties of the open-channel lava flow (FLOWGO model - Harris and Rowland, 2001). These slope-constrained properties allow estimating the velocity of the flow and its heat losses. The lava flow stops when its velocity is zero or the lava temperature reaches the solidus. Recent lava flows of Karthala volcano (Comoros islands) are here used to demonstrate the quality of lava flow simulations with the toolkit, using a quantitative assessment of the match of the simulation with the real lava flows. The

  19. Detached Eddy Simulation of Flap Side-Edge Flow

    Science.gov (United States)

    Balakrishnan, Shankar K.; Shariff, Karim R.

    2016-01-01

    Detached Eddy Simulation (DES) of flap side-edge flow was performed with a wing and half-span flap configuration used in previous experimental and numerical studies. The focus of the study is the unsteady flow features responsible for the production of far-field noise. The simulation was performed at a Reynolds number (based on the main wing chord) of 3.7 million. Reynolds Averaged Navier-Stokes (RANS) simulations were performed as a precursor to the DES. The results of these precursor simulations match previous experimental and RANS results closely. Although the present DES simulations have not reached statistical stationary yet, some unsteady features of the developing flap side-edge flowfield are presented. In the final paper it is expected that statistically stationary results will be presented including comparisons of surface pressure spectra with experimental data.

  20. Simulation and Modeling of Flow in a Gas Compressor

    Directory of Open Access Journals (Sweden)

    Anna Avramenko

    2015-01-01

    Full Text Available The presented research demonstrates the results of a series of numerical simulations of gas flow through a single-stage centrifugal compressor with a vaneless diffuser. Numerical results were validated with experiments consisting of eight regimes with different mass flow rates. The steady-state and unsteady simulations were done in ANSYS FLUENT 13.0 and NUMECA FINE/TURBO 8.9.1 for one-period geometry due to periodicity of the problem. First-order discretization is insufficient due to strong dissipation effects. Results obtained with second-order discretization agree with the experiments for the steady-state case in the region of high mass flow rates. In the area of low mass flow rates, nonstationary effects significantly influence the flow leading stationary model to poor prediction. Therefore, the unsteady simulations were performed in the region of low mass flow rates. Results of calculation were compared with experimental data. The numerical simulation method in this paper can be used to predict compressor performance.

  1. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

    Science.gov (United States)

    Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

    2018-01-28

    We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over

  2. Numerical simulation of flow fields and particle trajectories

    DEFF Research Database (Denmark)

    Mayer, Stefan

    2000-01-01

    . The time-dependent flow is approximated with a continuous sequence of steady state creeping flow fields, where metachronously beating ciliary bands are modelled by linear combinations of singularity solutions to the Stokes equations. Generally, the computed flow fields can be divided into an unsteady......A model describing the ciliary driven flow and motion of suspended particles in downstream suspension feeders is developed. The quasi-steady Stokes equations for creeping flow are solved numerically in an unbounded fluid domain around cylindrical bodies using a boundary integral formulation...... in the simulated unsteady ciliary driven flow. A fraction of particles appear to follow trajectories, that resemble experimentally observed particle capture events in the downstream feeding system of the polycheate Sabella penicillus, indicating that particles can be captured by ciliary systems without mechanical...

  3. Hydrodynamic analysis and simulation of a flow cell ammonia electrolyzer

    International Nuclear Information System (INIS)

    Diaz, Luis A.; Botte, Gerardine G.

    2015-01-01

    Highlights: • NH_3 electrooxidation mechanism was validated in a bench scale electrolyzer. • All kinetic parameters for NH_3 electro-oxidation were calculated and verified. • Hydrodynamic behavior of the NH_3 electrolyzer was properly described as a CSTR. • CSTR model was successfully applied to simulate a flow ammonia electrolyzer. - Abstract: The hydrodynamic analysis and simulation of a non-ideal single pass flow cell alkaline ammonia electrolyzer was performed after the scale-up of a well-characterized deposited polycrystalline Pt on Ni anode. The hydrodynamic analysis was performed using the residence time distribution (RTD) test. The results of the hydrodynamic investigation provide additional insights for the kinetic analysis of the ammonia electrooxidation reaction on polycrystalline Pt electrocatalysts -which are typically obtained under controlled flow regime, e.g., rotating disk electrode- by including the flow non-uniformity present in the electrolyzer. Based on the RTD function, the ammonia electrolyzer performance was simulated as a non-steady stirred tank reactor (CSTR) and the unknown kinetic parameters were obtained by fitting the simulation results with an experimental current profile, obtaining an adequate prediction of the ammonia conversion. This simplified approach for the simulation of the ammonia electrolyzer could be implemented in process simulation packages and could be used for the design and scale-up of the process for hydrogen production and wastewater remediation.

  4. On multiscale moving contact line theory.

    Science.gov (United States)

    Li, Shaofan; Fan, Houfu

    2015-07-08

    In this paper, a multiscale moving contact line (MMCL) theory is presented and employed to simulate liquid droplet spreading and capillary motion. The proposed MMCL theory combines a coarse-grained adhesive contact model with a fluid interface membrane theory, so that it can couple molecular scale adhesive interaction and surface tension with hydrodynamics of microscale flow. By doing so, the intermolecular force, the van der Waals or double layer force, separates and levitates the liquid droplet from the supporting solid substrate, which avoids the shear stress singularity caused by the no-slip condition in conventional hydrodynamics theory of moving contact line. Thus, the MMCL allows the difference of the surface energies and surface stresses to drive droplet spreading naturally. To validate the proposed MMCL theory, we have employed it to simulate droplet spreading over various elastic substrates. The numerical simulation results obtained by using MMCL are in good agreement with the molecular dynamics results reported in the literature.

  5. Chondrocyte deformations as a function of tibiofemoral joint loading predicted by a generalized high-throughput pipeline of multi-scale simulations.

    Directory of Open Access Journals (Sweden)

    Scott C Sibole

    Full Text Available Cells of the musculoskeletal system are known to respond to mechanical loading and chondrocytes within the cartilage are not an exception. However, understanding how joint level loads relate to cell level deformations, e.g. in the cartilage, is not a straightforward task. In this study, a multi-scale analysis pipeline was implemented to post-process the results of a macro-scale finite element (FE tibiofemoral joint model to provide joint mechanics based displacement boundary conditions to micro-scale cellular FE models of the cartilage, for the purpose of characterizing chondrocyte deformations in relation to tibiofemoral joint loading. It was possible to identify the load distribution within the knee among its tissue structures and ultimately within the cartilage among its extracellular matrix, pericellular environment and resident chondrocytes. Various cellular deformation metrics (aspect ratio change, volumetric strain, cellular effective strain and maximum shear strain were calculated. To illustrate further utility of this multi-scale modeling pipeline, two micro-scale cartilage constructs were considered: an idealized single cell at the centroid of a 100×100×100 μm block commonly used in past research studies, and an anatomically based (11 cell model of the same volume representation of the middle zone of tibiofemoral cartilage. In both cases, chondrocytes experienced amplified deformations compared to those at the macro-scale, predicted by simulating one body weight compressive loading on the tibiofemoral joint. In the 11 cell case, all cells experienced less deformation than the single cell case, and also exhibited a larger variance in deformation compared to other cells residing in the same block. The coupling method proved to be highly scalable due to micro-scale model independence that allowed for exploitation of distributed memory computing architecture. The method's generalized nature also allows for substitution of any macro

  6. Chondrocyte Deformations as a Function of Tibiofemoral Joint Loading Predicted by a Generalized High-Throughput Pipeline of Multi-Scale Simulations

    Science.gov (United States)

    Sibole, Scott C.; Erdemir, Ahmet

    2012-01-01

    Cells of the musculoskeletal system are known to respond to mechanical loading and chondrocytes within the cartilage are not an exception. However, understanding how joint level loads relate to cell level deformations, e.g. in the cartilage, is not a straightforward task. In this study, a multi-scale analysis pipeline was implemented to post-process the results of a macro-scale finite element (FE) tibiofemoral joint model to provide joint mechanics based displacement boundary conditions to micro-scale cellular FE models of the cartilage, for the purpose of characterizing chondrocyte deformations in relation to tibiofemoral joint loading. It was possible to identify the load distribution within the knee among its tissue structures and ultimately within the cartilage among its extracellular matrix, pericellular environment and resident chondrocytes. Various cellular deformation metrics (aspect ratio change, volumetric strain, cellular effective strain and maximum shear strain) were calculated. To illustrate further utility of this multi-scale modeling pipeline, two micro-scale cartilage constructs were considered: an idealized single cell at the centroid of a 100×100×100 μm block commonly used in past research studies, and an anatomically based (11 cell model of the same volume) representation of the middle zone of tibiofemoral cartilage. In both cases, chondrocytes experienced amplified deformations compared to those at the macro-scale, predicted by simulating one body weight compressive loading on the tibiofemoral joint. In the 11 cell case, all cells experienced less deformation than the single cell case, and also exhibited a larger variance in deformation compared to other cells residing in the same block. The coupling method proved to be highly scalable due to micro-scale model independence that allowed for exploitation of distributed memory computing architecture. The method’s generalized nature also allows for substitution of any macro-scale and/or micro

  7. Multiscale methods in turbulent combustion: strategies and computational challenges

    International Nuclear Information System (INIS)

    Echekki, Tarek

    2009-01-01

    A principal challenge in modeling turbulent combustion flows is associated with their complex, multiscale nature. Traditional paradigms in the modeling of these flows have attempted to address this nature through different strategies, including exploiting the separation of turbulence and combustion scales and a reduced description of the composition space. The resulting moment-based methods often yield reasonable predictions of flow and reactive scalars' statistics under certain conditions. However, these methods must constantly evolve to address combustion at different regimes, modes or with dominant chemistries. In recent years, alternative multiscale strategies have emerged, which although in part inspired by the traditional approaches, also draw upon basic tools from computational science, applied mathematics and the increasing availability of powerful computational resources. This review presents a general overview of different strategies adopted for multiscale solutions of turbulent combustion flows. Within these strategies, some specific models are discussed or outlined to illustrate their capabilities and underlying assumptions. These strategies may be classified under four different classes, including (i) closure models for atomistic processes, (ii) multigrid and multiresolution strategies, (iii) flame-embedding strategies and (iv) hybrid large-eddy simulation-low-dimensional strategies. A combination of these strategies and models can potentially represent a robust alternative strategy to moment-based models; but a significant challenge remains in the development of computational frameworks for these approaches as well as their underlying theories. (topical review)

  8. Simulating emission and chemical evolution of coarse sea-salt particles in the Community Multiscale Air Quality (CMAQ) model

    OpenAIRE

    J. T. Kelly; P. V. Bhave; C. G. Nolte; U. Shankar; K. M. Foley

    2009-01-01

    Chemical processing of sea-salt particles in coastal environments significantly impacts concentrations of particle components and gas-phase species and has implications for human exposure to particulate matter and nitrogen deposition to sensitive ecosystems. Emission of sea-salt particles from the coastal surf zone is known to be elevated compared to that from the open ocean. Despite the importance of sea-salt emissions and chemical processing, the US EPA's Community Multiscale Air Quality (C...

  9. L-mode validation studies of gyrokinetic turbulence simulations via multiscale and multifield turbulence measurements on the DIII-D tokamak

    International Nuclear Information System (INIS)

    Rhodes, T.L.; Doyle, E.J.; Hillesheim, J.C.; Peebles, W.A.; Schmitz, L.; Holland, C.; Smith, S.P.; Burrell, K.H.; Candy, J.; DeBoo, J.C.; Kinsey, J.E.; Petty, C.C.; Prater, R.; Staebler, G.M.; Waltz, R.E.; White, A.E.; McKee, G.R.; Mikkelsen, D.; Parker, S.; Chen, Y.

    2011-01-01

    A series of carefully designed experiments on DIII-D have taken advantage of a broad set of turbulence and profile diagnostics to rigorously test gyrokinetic turbulence simulations. In this paper the goals, tools and experiments performed in these validation studies are reviewed and specific examples presented. It is found that predictions of transport and fluctuation levels in the mid-core region (0.4 < ρ < 0.75) are in better agreement with experiment than those in the outer region (ρ ≥ 0.75) where edge coupling effects may become increasingly important and multiscale simulations may also be necessary. Validation studies such as these are crucial in developing confidence in a first-principles based predictive capability for ITER.

  10. Large eddy simulation of a wing-body junction flow

    Science.gov (United States)

    Ryu, Sungmin; Emory, Michael; Campos, Alejandro; Duraisamy, Karthik; Iaccarino, Gianluca

    2014-11-01

    We present numerical simulations of the wing-body junction flow experimentally investigated by Devenport & Simpson (1990). Wall-junction flows are common in engineering applications but relevant flow physics close to the corner region is not well understood. Moreover, performance of turbulence models for the body-junction case is not well characterized. Motivated by the insufficient investigations, we have numerically investigated the case with Reynolds-averaged Naiver-Stokes equation (RANS) and Large Eddy Simulation (LES) approaches. The Vreman model applied for the LES and SST k- ω model for the RANS simulation are validated focusing on the ability to predict turbulence statistics near the junction region. Moreover, a sensitivity study of the form of the Vreman model will also be presented. This work is funded under NASA Cooperative Agreement NNX11AI41A (Technical Monitor Dr. Stephen Woodruff)

  11. Coupled numerical approach combining finite volume and lattice Boltzmann methods for multi-scale multi-physicochemical processes

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Li; He, Ya-Ling [Key Laboratory of Thermo-Fluid Science and Engineering of MOE, School of Energy and Power Engineering, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China); Kang, Qinjun [Computational Earth Science Group (EES-16), Los Alamos National Laboratory, Los Alamos, NM (United States); Tao, Wen-Quan, E-mail: wqtao@mail.xjtu.edu.cn [Key Laboratory of Thermo-Fluid Science and Engineering of MOE, School of Energy and Power Engineering, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China)

    2013-12-15

    A coupled (hybrid) simulation strategy spatially combining the finite volume method (FVM) and the lattice Boltzmann method (LBM), called CFVLBM, is developed to simulate coupled multi-scale multi-physicochemical processes. In the CFVLBM, computational domain of multi-scale problems is divided into two sub-domains, i.e., an open, free fluid region and a region filled with porous materials. The FVM and LBM are used for these two regions, respectively, with information exchanged at the interface between the two sub-domains. A general reconstruction operator (RO) is proposed to derive the distribution functions in the LBM from the corresponding macro scalar, the governing equation of which obeys the convection–diffusion equation. The CFVLBM and the RO are validated in several typical physicochemical problems and then are applied to simulate complex multi-scale coupled fluid flow, heat transfer, mass transport, and chemical reaction in a wall-coated micro reactor. The maximum ratio of the grid size between the FVM and LBM regions is explored and discussed. -- Highlights: •A coupled simulation strategy for simulating multi-scale phenomena is developed. •Finite volume method and lattice Boltzmann method are coupled. •A reconstruction operator is derived to transfer information at the sub-domains interface. •Coupled multi-scale multiple physicochemical processes in micro reactor are simulated. •Techniques to save computational resources and improve the efficiency are discussed.

  12. Coarse-graining and hybrid methods for efficient simulation of stochastic multi-scale models of tumour growth

    Science.gov (United States)

    de la Cruz, Roberto; Guerrero, Pilar; Calvo, Juan; Alarcón, Tomás

    2017-12-01

    The development of hybrid methodologies is of current interest in both multi-scale modelling and stochastic reaction-diffusion systems regarding their applications to biology. We formulate a hybrid method for stochastic multi-scale models of cells populations that extends the remit of existing hybrid methods for reaction-diffusion systems. Such method is developed for a stochastic multi-scale model of tumour growth, i.e. population-dynamical models which account for the effects of intrinsic noise affecting both the number of cells and the intracellular dynamics. In order to formulate this method, we develop a coarse-grained approximation for both the full stochastic model and its mean-field limit. Such approximation involves averaging out the age-structure (which accounts for the multi-scale nature of the model) by assuming that the age distribution of the population settles onto equilibrium very fast. We then couple the coarse-grained mean-field model to the full stochastic multi-scale model. By doing so, within the mean-field region, we are neglecting noise in both cell numbers (population) and their birth rates (structure). This implies that, in addition to the issues that arise in stochastic-reaction diffusion systems, we need to account for the age-structure of the population when attempting to couple both descriptions. We exploit our coarse-graining model so that, within the mean-field region, the age-distribution is in equilibrium and we know its explicit form. This allows us to couple both domains consistently, as upon transference of cells from the mean-field to the stochastic region, we sample the equilibrium age distribution. Furthermore, our method allows us to investigate the effects of intracellular noise, i.e. fluctuations of the birth rate, on collective properties such as travelling wave velocity. We show that the combination of population and birth-rate noise gives rise to large fluctuations of the birth rate in the region at the leading edge of

  13. Computational fluid dynamics simulations of light water reactor flows

    International Nuclear Information System (INIS)

    Tzanos, C.P.; Weber, D.P.

    1999-01-01

    Advances in computational fluid dynamics (CFD), turbulence simulation, and parallel computing have made feasible the development of three-dimensional (3-D) single-phase and two-phase flow CFD codes that can simulate fluid flow and heat transfer in realistic reactor geometries with significantly reduced reliance, especially in single phase, on empirical correlations. The objective of this work was to assess the predictive power and computational efficiency of a CFD code in the analysis of a challenging single-phase light water reactor problem, as well as to identify areas where further improvements are needed

  14. Stochastic simulation of regional groundwater flow in Beishan area

    International Nuclear Information System (INIS)

    Dong Yanhui; Li Guomin

    2010-01-01

    Because of the hydrogeological complexity, traditional thinking of aquifer characteristics is not appropriate for groundwater system in Beishan area. Uncertainty analysis of groundwater models is needed to examine the hydrologic effects of spatial heterogeneity. In this study, fast Fourier transform spectral method (FFTS) was used to generate the random horizontal permeability parameters. Depth decay and vertical anisotropy of hydraulic conductivity were included to build random permeability models. Based on high-performance computers, hundreds of groundwater flow models were simulated. Through stochastic simulations, the effect of heterogeneity to groundwater flow pattern was analyzed. (authors)

  15. Numerical Simulation of Two Dimensional Flows in Yazidang Reservoir

    Science.gov (United States)

    Huang, Lingxiao; Liu, Libo; Sun, Xuehong; Zheng, Lanxiang; Jing, Hefang; Zhang, Xuande; Li, Chunguang

    2018-01-01

    This paper studied the problem of water flow in the Yazid Ang reservoir. It built 2-D RNG turbulent model, rated the boundary conditions, used the finite volume method to discrete equations and divided the grid by the advancing-front method. It simulated the two conditions of reservoir flow field, compared the average vertical velocity of the simulated value and the measured value nearby the water inlet and the water intake. The results showed that the mathematical model could be applied to the similar industrial water reservoir.

  16. Construction and simulation of a novel continuous traffic flow model

    International Nuclear Information System (INIS)

    Hwang, Yao-Hsin; Yu, Jui-Ling

    2017-01-01

    In this paper, we aim to propose a novel mathematical model for traffic flow and apply a newly developed characteristic particle method to solve the associate governing equations. As compared with the existing non-equilibrium higher-order traffic flow models, the present one is put forward to satisfy the following three conditions: 1.Preserve the equilibrium state in the smooth region. 2.Yield an anisotropic propagation of traffic flow information. 3.Expressed with a conservation law form for traffic momentum. These conditions will ensure a more practical simulation in traffic flow physics: The current traffic will not be influenced by the condition in the behind and result in unambiguous condition across a traffic shock. Through analyses of characteristics, stability condition and steady-state solution adherent to the equation system, it is shown that the proposed model actually conform to these conditions. Furthermore, this model can be cast into its characteristic form which, incorporated with the Rankine-Hugoniot relation, is appropriate to be simulated by the characteristic particle method to obtain accurate computational results. - Highlights: • The traffic model expressed with the momentum conservation law. • Traffic flow information propagate anisotropically and preserve the equilibrium state in the smooth region. • Computational particles of two families are invented to mimic forward-running and backward-running characteristics. • Formation of shocks will be naturally detected by the intersection of computational particles of same family. • A newly developed characteristic particle method is used to simulate traffic flow model equations.

  17. Numerical simulation of internal flow in mixed-flow waterjet propulsion

    International Nuclear Information System (INIS)

    Wu, T T; Pan, Z Y; Zhang, D Q; Jia, Y Y

    2012-01-01

    In order to reveal the internal flow characteristic of a mixed-flow waterjet propulsion, a mixed-flow waterjet propulsion under different conditions was simulated based on multi-reference frame(MRF), the standard k − ε turbulent model and SIMPLEC algorithm. The relationship between pump performance instability and internal flow was obtained. The numerical results showed that characteristic instability occurred at 0.65-0.67Q BEP , the reason is that the backflow on the vaned diffuser hub-side blocks the downstream flow from the impeller. Therefore, the flow separates on the pressure surface of the impeller outlet and a strong vortex is generated, then the characteristic instability appeared due to the instability of internal flow. Backflow was found in diffuser passage at 0.65 Q BEP and 0.85 Q BEP , as flow rate decreases, the backflow region and velocity increases. Pressure fluctuation at diffuser inlet and diffuser passages was severe at at 0.65 Q BEP . According to the numerical simulation, the mixed-flow waterjet propulsion has characteristic instability at partial flow rate condition.

  18. Based on a multi-agent system for multi-scale simulation and application of household's LUCC: a case study for Mengcha village, Mizhi county, Shaanxi province.

    Science.gov (United States)

    Chen, Hai; Liang, Xiaoying; Li, Rui

    2013-01-01

    Multi-Agent Systems (MAS) offer a conceptual approach to include multi-actor decision making into models of land use change. Through the simulation based on the MAS, this paper tries to show the application of MAS in the micro scale LUCC, and reveal the transformation mechanism of difference scale. This paper starts with a description of the context of MAS research. Then, it adopts the Nested Spatial Choice (NSC) method to construct the multi-scale LUCC decision-making model. And a case study for Mengcha village, Mizhi County, Shaanxi Province is reported. Finally, the potentials and drawbacks of the following approach is discussed and concluded. From our design and implementation of the MAS in multi-scale model, a number of observations and conclusions can be drawn on the implementation and future research directions. (1) The use of the LUCC decision-making and multi-scale transformation framework provides, according to us, a more realistic modeling of multi-scale decision making process. (2) By using continuous function, rather than discrete function, to construct the decision-making of the households is more realistic to reflect the effect. (3) In this paper, attempts have been made to give a quantitative analysis to research the household interaction. And it provides the premise and foundation for researching the communication and learning among the households. (4) The scale transformation architecture constructed in this paper helps to accumulate theory and experience for the interaction research between the micro land use decision-making and the macro land use landscape pattern. Our future research work will focus on: (1) how to rational use risk aversion principle, and put the rule on rotation between household parcels into model. (2) Exploring the methods aiming at researching the household decision-making over a long period, it allows us to find the bridge between the long-term LUCC data and the short-term household decision-making. (3) Researching the

  19. Advanced Algebraic Multigrid Solvers for Subsurface Flow Simulation

    KAUST Repository

    Chen, Meng-Huo

    2015-09-13

    In this research we are particularly interested in extending the robustness of multigrid solvers to encounter complex systems related to subsurface reservoir applications for flow problems in porous media. In many cases, the step for solving the pressure filed in subsurface flow simulation becomes a bottleneck for the performance of the simulator. For solving large sparse linear system arising from MPFA discretization, we choose multigrid methods as the linear solver. The possible difficulties and issues will be addressed and the corresponding remedies will be studied. As the multigrid methods are used as the linear solver, the simulator can be parallelized (although not trivial) and the high-resolution simulation become feasible, the ultimately goal which we desire to achieve.

  20. Large Eddy Simulation of Turbulent Flows in Wind Energy

    DEFF Research Database (Denmark)

    Chivaee, Hamid Sarlak

    This research is devoted to the Large Eddy Simulation (LES), and to lesser extent, wind tunnel measurements of turbulent flows in wind energy. It starts with an introduction to the LES technique associated with the solution of the incompressible Navier-Stokes equations, discretized using a finite......, should the mesh resolution, numerical discretization scheme, time averaging period, and domain size be chosen wisely. A thorough investigation of the wind turbine wake interactions is also conducted and the simulations are validated against available experimental data from external sources. The effect...... Reynolds numbers, and thereafter, the fully-developed infinite wind farm boundary later simulations are performed. Sources of inaccuracy in the simulations are investigated and it is found that high Reynolds number flows are more sensitive to the choice of the SGS model than their low Reynolds number...

  1. Large-eddy simulation of atmospheric flow over complex terrain

    DEFF Research Database (Denmark)

    Bechmann, Andreas

    2007-01-01

    The present report describes the development and validation of a turbulence model designed for atmospheric flows based on the concept of Large-Eddy Simulation (LES). The background for the work is the high Reynolds number k - #epsilon# model, which has been implemented on a finite-volume code...... turbulence model is able to handle both engineering and atmospheric flows and can be run in both RANS or LES mode. For LES simulations a time-dependent wind field that accurately represents the turbulent structures of a wind environment must be prescribed at the computational inlet. A method is implemented...... where the turbulent wind field from a separate LES simulation can be used as inflow. To avoid numerical dissipation of turbulence special care is paid to the numerical method, e.g. the turbulence model is calibrated with the specific numerical scheme used. This is done by simulating decaying isotropic...

  2. CFD Numerical Simulation of the Complex Turbulent Flow Field in an Axial-Flow Water Pump

    Directory of Open Access Journals (Sweden)

    Wan-You Li

    2014-09-01

    Full Text Available Further optimal design of an axial-flow water pump calls for a thorough recognition of the characteristics of the complex turbulent flow field in the pump, which is however extremely difficult to be measured using the up-to-date experimental techniques. In this study, a numerical simulation procedure based on computational fluid dynamics (CFD was elaborated in order to obtain the fully three-dimensional unsteady turbulent flow field in an axial-flow water pump. The shear stress transport (SST k-ω model was employed in the CFD calculation to study the unsteady internal flow of the axial-flow pump. Upon the numerical simulation results, the characteristics of the velocity field and pressure field inside the impeller region were discussed in detail. The established model procedure in this study may provide guidance to the numerical simulations of turbomachines during the design phase or the investigation of flow and pressure field characteristics and performance. The presented information can be of reference value in further optimal design of the axial-flow pump.

  3. Direct numerical simulation of laminar-turbulent flow over a flat plate at hypersonic flow speeds

    Science.gov (United States)

    Egorov, I. V.; Novikov, A. V.

    2016-06-01

    A method for direct numerical simulation of a laminar-turbulent flow around bodies at hypersonic flow speeds is proposed. The simulation is performed by solving the full three-dimensional unsteady Navier-Stokes equations. The method of calculation is oriented to application of supercomputers and is based on implicit monotonic approximation schemes and a modified Newton-Raphson method for solving nonlinear difference equations. By this method, the development of three-dimensional perturbations in the boundary layer over a flat plate and in a near-wall flow in a compression corner is studied at the Mach numbers of the free-stream of M = 5.37. In addition to pulsation characteristic, distributions of the mean coefficients of the viscous flow in the transient section of the streamlined surface are obtained, which enables one to determine the beginning of the laminar-turbulent transition and estimate the characteristics of the turbulent flow in the boundary layer.

  4. Simulation of blood flow through an artificial heart

    Science.gov (United States)

    Kiris, Cetin; Chang, I-Dee; Rogers, Stuart E.; Kwak, Dochan

    1991-01-01

    A numerical simulation of the incompressible viscous flow through a prosthetic tilting disk heart valve is presented in order to demonstrate the current capability to model unsteady flows with moving boundaries. Both steady state and unsteady flow calculations are done by solving the incompressible Navier-Stokes equations in 3-D generalized curvilinear coordinates. In order to handle the moving boundary problems, the chimera grid embedding scheme which decomposes a complex computational domain into several simple subdomains is used. An algebraic turbulence model for internal flows is incorporated to reach the physiological values of Reynolds number. Good agreement is obtained between the numerical results and experimental measurements. It is found that the tilting disk valve causes large regions of separated flow, and regions of high shear.

  5. Acceleration of coupled granular flow and fluid flow simulations in pebble bed energy systems

    International Nuclear Information System (INIS)

    Li, Yanheng; Ji, Wei

    2013-01-01

    Highlights: ► Fast simulation of coupled pebble flow and coolant flow in PBR systems is studied. ► Dimension reduction based on axisymmetric geometry shows significant speedup. ► Relaxation of coupling frequency is investigated and an optimal range is determined. ► A total of 80% efficiency increase is achieved by the two fast strategies. ► Fast strategies can be applied to simulating other general fluidized bed systems. -- Abstract: Fast and accurate approaches to simulating the coupled particle flow and fluid flow are of importance to the analysis of large particle-fluid systems. This is especially needed when one tries to simulate pebble flow and coolant flow in Pebble Bed Reactor (PBR) energy systems on a routine basis. As one of the Generation IV designs, the PBR design is a promising nuclear energy system with high fuel performance and inherent safety. A typical PBR core can be modeled as a particle-fluid system with strong interactions among pebbles, coolants and reactor walls. In previous works, the coupled Discrete Element Method (DEM)-Computational Fluid Dynamics (CFD) approach has been investigated and applied to modeling PBR systems. However, the DEM-CFD approach is computationally expensive due to large amounts of pebbles in PBR systems. This greatly restricts the PBR analysis for the real time prediction and inclusion of more physics. In this work, based on the symmetry of the PBR geometry and the slow motion characteristics of the pebble flow, two acceleration strategies are proposed. First, a simplified 3D-DEM/2D-CFD approach is proposed to speed up the DEM-CFD simulation without loss of accuracy. Pebble flow is simulated by a full 3D DEM, while the coolant flow field is calculated with a 2D CFD simulation by averaging variables along the annular direction in the cylindrical and annular geometries. Second, based on the slow motion of pebble flow, the impact of the coupling frequency on the computation accuracy and efficiency is

  6. Acceleration of coupled granular flow and fluid flow simulations in pebble bed energy systems

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yanheng, E-mail: liy19@rpi.edu [Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY (United States); Ji, Wei, E-mail: jiw2@rpi.edu [Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY (United States)

    2013-05-15

    Highlights: ► Fast simulation of coupled pebble flow and coolant flow in PBR systems is studied. ► Dimension reduction based on axisymmetric geometry shows significant speedup. ► Relaxation of coupling frequency is investigated and an optimal range is determined. ► A total of 80% efficiency increase is achieved by the two fast strategies. ► Fast strategies can be applied to simulating other general fluidized bed systems. -- Abstract: Fast and accurate approaches to simulating the coupled particle flow and fluid flow are of importance to the analysis of large particle-fluid systems. This is especially needed when one tries to simulate pebble flow and coolant flow in Pebble Bed Reactor (PBR) energy systems on a routine basis. As one of the Generation IV designs, the PBR design is a promising nuclear energy system with high fuel performance and inherent safety. A typical PBR core can be modeled as a particle-fluid system with strong interactions among pebbles, coolants and reactor walls. In previous works, the coupled Discrete Element Method (DEM)-Computational Fluid Dynamics (CFD) approach has been investigated and applied to modeling PBR systems. However, the DEM-CFD approach is computationally expensive due to large amounts of pebbles in PBR systems. This greatly restricts the PBR analysis for the real time prediction and inclusion of more physics. In this work, based on the symmetry of the PBR geometry and the slow motion characteristics of the pebble flow, two acceleration strategies are proposed. First, a simplified 3D-DEM/2D-CFD approach is proposed to speed up the DEM-CFD simulation without loss of accuracy. Pebble flow is simulated by a full 3D DEM, while the coolant flow field is calculated with a 2D CFD simulation by averaging variables along the annular direction in the cylindrical and annular geometries. Second, based on the slow motion of pebble flow, the impact of the coupling frequency on the computation accuracy and efficiency is

  7. New approach for simulating groundwater flow in discrete fracture network

    Science.gov (United States)

    Fang, H.; Zhu, J.

    2017-12-01

    In this study, we develop a new approach to calculate groundwater flowrate and hydraulic head distribution in two-dimensional discrete fracture network (DFN) where both laminar and turbulent flows co-exist in individual fractures. The cubic law is used to calculate hydraulic head distribution and flow behaviors in fractures where flow is laminar, while the Forchheimer's law is used to quantify turbulent flow behaviors. Reynolds number is used to distinguish flow characteristics in individual fractures. The combination of linear and non-linear equations is solved iteratively to determine flowrates in all fractures and hydraulic heads at all intersections. We examine potential errors in both flowrate and hydraulic head from the approach of uniform flow assumption. Applying the cubic law in all fractures regardless of actual flow conditions overestimates the flowrate when turbulent flow may exist while applying the Forchheimer's law indiscriminately underestimate the flowrate when laminar flows exist in the network. The contrast of apertures of large and small fractures in the DFN has significant impact on the potential errors of using only the cubic law or the Forchheimer's law. Both the cubic law and Forchheimer's law simulate similar hydraulic head distributions as the main difference between these two approaches lies in predicting different flowrates. Fracture irregularity does not significantly affect the potential errors from using only the cubic law or the Forchheimer's law if network configuration remains similar. Relative density of fractures does not significantly affect the relative performance of the cubic law and Forchheimer's law.

  8. Large eddy simulation of the flow through a swirl generator

    Energy Technology Data Exchange (ETDEWEB)

    Conway, Stephen

    1998-12-01

    The advances made in computer technology over recent years have led to a great increase in the engineering problems that can be studied using CFD. The computation of flows over and through complex geometries at relatively high Reynolds numbers is becoming more common using the Large Eddy Simulation (LES) technique. Direct numerical simulations of such flows is still beyond the capacity of todays fastest supercomputers, requiring excessive computational times and memory. In addition, traditional Reynolds Averaged Navier Stokes (RANS) methods are known to have limited applicability in a wide range of engineering flow situations. In this thesis LES has been used to simulate the flow through a cascade of guidance vanes, more commonly known as a swirl generator, positioned at the inlet to a gas turbine combustion chamber. This flow case is of interest because of the complex flow phenomena which occur within the swirl generator, which include compressibility effects, different types of flow instabilities, transition, laminar and turbulent separation and near wall turbulence. It is also of interest because it fits very well into the range of engineering applications that can be studied using LES. Two computational grids with different resolutions and two subgrid scale stress models were used in the study. The effects of separation and transition are investigated. A vortex shedding frequency from the guidance vanes is determined which is seen to be dependent on the angle of incident air flow. Interaction between the movement of the separation region and the shedding frequency is also noted. Such vortex shedding phenomena can directly affect the quality of fuel and air mixing within the combustion chamber and can in some cases induce vibrations in the gas turbine structure. Comparisons between the results obtained using different grid resolutions with an implicit and a dynamic divergence (DDM) subgrid scale stress models are also made 32 refs, 35 figs, 2 tabs

  9. Coupling biomechanics to a cellular level model: an approach to patient-specific image driven multi-scale and multi-physics tumor simulation.

    Science.gov (United States)

    May, Christian P; Kolokotroni, Eleni; Stamatakos, Georgios S; Büchler, Philippe

    2011-10-01

    Modeling of tumor growth has been performed according to various approaches addressing different biocomplexity levels and spatiotemporal scales. Mathematical treatments range from partial differential equation based diffusion models to rule-based cellular level simulators, aiming at both improving our quantitative understanding of the underlying biological processes and, in the mid- and long term, constructing reliable multi-scale predictive platforms to support patient-individualized treatment planning and optimization. The aim of this paper is to establish a multi-scale and multi-physics approach to tumor modeling taking into account both the cellular and the macroscopic mechanical level. Therefore, an already developed biomodel of clinical tumor growth and response to treatment is self-consistently coupled with a biomechanical model. Results are presented for the free growth case of the imageable component of an initially point-like glioblastoma multiforme tumor. The composite model leads to significant tumor shape corrections that are achieved through the utilization of environmental pressure information and the application of biomechanical principles. Using the ratio of smallest to largest moment of inertia of the tumor material to quantify the effect of our coupled approach, we have found a tumor shape correction of 20% by coupling biomechanics to the cellular simulator as compared to a cellular simulation without preferred growth directions. We conclude that the integration of the two models provides additional morphological insight into realistic tumor growth behavior. Therefore, it might be used for the development of an advanced oncosimulator focusing on tumor types for which morphology plays an important role in surgical and/or radio-therapeutic treatment planning. Copyright © 2011 Elsevier Ltd. All rights reserved.

  10. Lattice Boltzmann Simulations of Fluid Flow in Continental Carbonate Reservoir Rocks and in Upscaled Rock Models Generated with Multiple-Point Geostatistics

    Directory of Open Access Journals (Sweden)

    J. Soete

    2017-01-01

    Full Text Available Microcomputed tomography (μCT and Lattice Boltzmann Method (LBM simulations were applied to continental carbonates to quantify fluid flow. Fluid flow characteristics in these complex carbonates with multiscale pore networks are unique and the applied method allows studying their heterogeneity and anisotropy. 3D pore network models were introduced to single-phase flow simulations in Palabos, a software tool for particle-based modelling of classic computational fluid dynamics. In addition, permeability simulations were also performed on rock models generated with multiple-point geostatistics (MPS. This allowed assessing the applicability of MPS in upscaling high-resolution porosity patterns into large rock models that exceed the volume limitations of the μCT. Porosity and tortuosity control fluid flow in these porous media. Micro- and mesopores influence flow properties at larger scales in continental carbonates. Upscaling with MPS is therefore necessary to overcome volume-resolution problems of CT scanning equipment. The presented LBM-MPS workflow is applicable to other lithologies, comprising different pore types, shapes, and pore networks altogether. The lack of straightforward porosity-permeability relationships in complex carbonates highlights the necessity for a 3D approach. 3D fluid flow studies provide the best understanding of flow through porous media, which is of crucial importance in reservoir modelling.

  11. Multiscale modelling of dual-porosity porous media; a computational pore-scale study for flow and solute transport

    Science.gov (United States)

    de Vries, Enno T.; Raoof, Amir; van Genuchten, Martinus Th.

    2017-07-01

    Many environmental and agricultural applications involve the transport of water and dissolved constituents through aggregated soil profiles, or porous media that are structured, fractured or macroporous in other ways. During the past several decades, various process-based macroscopic models have been used to simulate contaminant transport in such media. Many of these models consider advective-dispersive transport through relatively large inter-aggregate pore domains, while exchange with the smaller intra-aggregate pores is assumed to be controlled by diffusion. Exchange of solute between the two domains is often represented using a first-order mass transfer coefficient, which is commonly obtained by fitting to observed data. This study aims to understand and quantify the solute exchange term by applying a dual-porosity pore-scale network model to relatively large domains, and analysing the pore-scale results in terms of the classical dual-porosity (mobile-immobile) transport formulation. We examined the effects of key parameters (notably aggregate porosity and aggregate permeability) on the main dual-porosity model parameters, i.e., the mobile water fraction (ϕm) and the mass transfer coefficient (α). Results were obtained for a wide range of aggregate porosities (between 0.082 and 0.700). The effect of aggregate permeability was explored by varying pore throat sizes within the aggregates. Solute breakthrough curves (BTCs) obtained with the pore-scale network model at several locations along the domain were analysed using analytical solutions of the dual-porosity model to obtain estimates of ϕm and α. An increase in aggregate porosity was found to decrease ϕm and increase α, leading to considerable tailing in the BTCs. Changes in the aggregate pore throat size affected the relative flow velocity between the intra- and inter-aggregate domains. Higher flow velocities within the aggregates caused a change in the transport regime from diffusion dominated to more

  12. Molecular dynamics simulations of oscillatory flows in microfluidic channels

    DEFF Research Database (Denmark)

    Hansen, J.S.; Ottesen, Johnny T.

    2006-01-01

    In this paper we apply the direct non-equilibrium molecular dynamics technique to oscillatory flows of fluids in microscopic channels. Initially, we show that the microscopic simulations resemble the macroscopic predictions based on the Navier–Stokes equation very well for large channel width, high...... density and low temperature. Further simulations for high temperature and low density show that the non-slip boundary condition traditionally used in the macroscopic equation is greatly compromised when the fluid–wall interactions are the same as the fluid–fluid interactions. Simulations of a system...

  13. Moving least squares simulation of free surface flows

    DEFF Research Database (Denmark)

    Felter, C. L.; Walther, Jens Honore; Henriksen, Christian

    2014-01-01

    In this paper a Moving Least Squares method (MLS) for the simulation of 2D free surface flows is presented. The emphasis is on the governing equations, the boundary conditions, and the numerical implementation. The compressible viscous isothermal Navier–Stokes equations are taken as the starting ...

  14. Direct Numerical Simulations of turbulent flow in a driven cavity

    NARCIS (Netherlands)

    Verstappen, R.; Wissink, J.G.; Cazemier, W.; Veldman, A.E.P.

    Direct numerical simulations (DNS) of 2 and 3D turbulent flows in a lid-driven cavity have been performed. DNS are numerical solutions of the unsteady (here: incompressible) Navier-Stokes equations that compute the evolution of all dynamically significant scales of motion. In view of the large

  15. Application of HPCN to direct numerical simulation of turbulent flow

    NARCIS (Netherlands)

    Verstappen, RWCP; Veldman, AEP; van Waveren, GM; Hertzberger, B; Sloot, P

    1997-01-01

    This poster shows how HPCN can be used as a path-finding tool for turbulence research. The parallelization of direct numerical simulation of turbulent flow using the data-parallel model and Fortran 95 constructs is treated, both on a shared memory and a distributed memory computer.

  16. CFD Simulations of Pb-Bi Two-Phase Flow

    International Nuclear Information System (INIS)

    Dostal, Vaclav; Zelezny, Vaclav; Zacha, Pavel

    2008-01-01

    In a Pb-Bi cooled direct contact steam generation fast reactor water is injected directly above the core, the produced steam is separated at the top and is send to the turbine. Neither the direct contact phenomenon nor the two-phase flow simulations in CFD have been thoroughly described yet. A first attempt in simulating such two-phase flow in 2D using the CFD code Fluent is presented in this paper. The volume of fluid explicit model was used. Other important simulation parameters were: pressure velocity relation PISO, discretization scheme body force weighted for pressure, second order upwind for momentum and CISCAM for void fraction. Boundary conditions were mass flow inlet (Pb-Bi 0 kg/s and steam 0.07 kg/s) and pressure outlet. The effect of mesh size (0.5 mm and 0.2 mm cells) was investigated as well as the effect of the turbulent model. It was found that using a fine mesh is very important in order to achieve larger bubbles and the turbulent model (k-ε realizable) is necessary to properly model the slug flow. The fine mesh and unsteady conditions resulted in computationally intense problem. This may pose difficulties in 3D simulations of the real experiments. (authors)

  17. Capabilities of current wildfire models when simulating topographical flow

    Science.gov (United States)

    Kochanski, A.; Jenkins, M.; Krueger, S. K.; McDermott, R.; Mell, W.

    2009-12-01

    Accurate predictions of the growth, spread and suppression of wild fires rely heavily on the correct prediction of the local wind conditions and the interactions between the fire and the local ambient airflow. Resolving local flows, often strongly affected by topographical features like hills, canyons and ridges, is a prerequisite for accurate simulation and prediction of fire behaviors. In this study, we present the results of high-resolution numerical simulations of the flow over a smooth hill, performed using (1) the NIST WFDS (WUI or Wildland-Urban-Interface version of the FDS or Fire Dynamic Simulator), and (2) the LES version of the NCAR Weather Research and Forecasting (WRF-LES) model. The WFDS model is in the initial stages of development for application to wind flow and fire spread over complex terrain. The focus of the talk is to assess how well simple topographical flow is represented by WRF-LES and the current version of WFDS. If sufficient progress has been made prior to the meeting then the importance of the discrepancies between the predicted and measured winds, in terms of simulated fire behavior, will be examined.

  18. Unsteady 3D flow simulations in cranial arterial tree

    Science.gov (United States)

    Grinberg, Leopold; Anor, Tomer; Madsen, Joseph; Karniadakis, George

    2008-11-01

    High resolution unsteady 3D flow simulations in major cranial arteries have been performed. Two cases were considered: 1) a healthy volunteer with a complete Circle of Willis (CoW); and 2) a patient with hydrocephalus and an incomplete CoW. Computation was performed on 3344 processors of the new half petaflop supercomputer in TACC. Two new numerical approaches were developed and implemented: 1) a new two-level domain decomposition method, which couples continuous and discontinuous Galerkin discretization of the computational domain; and 2) a new type of outflow boundary conditions, which imposes, in an accurate and computationally efficient manner, clinically measured flow rates. In the first simulation, a geometric model of 65 cranial arteries was reconstructed. Our simulation reveals a high degree of asymmetry in the flow at the left and right parts of the CoW and the presence of swirling flow in most of the CoW arteries. In the second simulation, one of the main findings was a high pressure drop at the right anterior communicating artery (PCA). Due to the incompleteness of the CoW and the pressure drop at the PCA, the right internal carotid artery supplies blood to most regions of the brain.

  19. Numerical convergence improvements for porflow unsaturated flow simulations

    Energy Technology Data Exchange (ETDEWEB)

    Flach, Greg [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-08-14

    Section 3.6 of SRNL (2016) discusses various PORFLOW code improvements to increase modeling efficiency, in preparation for the next E-Area Performance Assessment (WSRC 2008) revision. This memorandum documents interaction with Analytic & Computational Research, Inc. (http://www.acricfd.com/default.htm) to improve numerical convergence efficiency using PORFLOW version 6.42 for unsaturated flow simulations.

  20. Direct numerical simulation of particulate flow with heat transfer

    NARCIS (Netherlands)

    Tavassoli Estahbanati, H; Kriebitzsch, S.H.L.; Hoef, van der M.A.; Peters, E.A.J.F.; Kuipers, J.A.M.

    2013-01-01

    The Immersed Boundary (IB) method proposed by Uhlmann for Direct Numerical Simulation (DNS) of fluid flow through dense fluid-particle systems is extended to systems with interphase heat transport. A fixed Eulerian grid is employed to solve the momentum and energy equations by traditional

  1. A direct simulation method for flows with suspended paramagnetic particles

    NARCIS (Netherlands)

    Kang, T.G.; Hulsen, M.A.; Toonder, den J.M.J.; Anderson, P.D.; Meijer, H.E.H.

    2008-01-01

    A direct numerical simulation method based on the Maxwell stress tensor and a fictitious domain method has been developed to solve flows with suspended paramagnetic particles. The numerical scheme enables us to take into account both hydrodynamic and magnetic interactions between particles in a

  2. Water Flow Simulation using Smoothed Particle Hydrodynamics (SPH)

    Science.gov (United States)

    Vu, Bruce; Berg, Jared; Harris, Michael F.

    2014-01-01

    Simulation of water flow from the rainbird nozzles has been accomplished using the Smoothed Particle Hydrodynamics (SPH). The advantage of using SPH is that no meshing is required, thus the grid quality is no longer an issue and accuracy can be improved.

  3. Development of an adaptive sawmill- flow simulator template for ...

    African Journals Online (AJOL)

    Development of an adaptive sawmill- flow simulator template for predicting results ... including: raw materials, personnel, equipment, product mix, product quality, orders ... Profitable sawing of small diameter logs requires high speed processing, use of ... performance measures due to changes in mill layout, raw material and ...

  4. Multiscale Universal Interface: A concurrent framework for coupling heterogeneous solvers

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Yu-Hang, E-mail: yuhang_tang@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Kudo, Shuhei, E-mail: shuhei-kudo@outlook.jp [Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe, 657-8501 (Japan); Bian, Xin, E-mail: xin_bian@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Li, Zhen, E-mail: zhen_li@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Karniadakis, George Em, E-mail: george_karniadakis@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Collaboratory on Mathematics for Mesoscopic Modeling of Materials, Pacific Northwest National Laboratory, Richland, WA 99354 (United States)

    2015-09-15

    Graphical abstract: - Abstract: Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant difficulties in practice. In this paper we present a C++ library, i.e. the Multiscale Universal Interface (MUI), which is capable of facilitating the coupling effort for a wide range of multiscale simulations. The library adopts a header-only form with minimal external dependency and hence can be easily dropped into existing codes. A data sampler concept is introduced, combined with a hybrid dynamic/static typing mechanism, to create an easily customizable framework for solver-independent data interpretation. The library integrates MPI MPMD support and an asynchronous communication protocol to handle inter-solver information exchange irrespective of the solvers' own MPI awareness. Template metaprogramming is heavily employed to simultaneously improve runtime performance and code flexibility. We validated the library by solving three different multiscale problems, which also serve to demonstrate the flexibility of the framework in handling heterogeneous models and solvers. In the first example, a Couette flow was simulated using two concurrently coupled Smoothed Particle Hydrodynamics (SPH) simulations of different spatial resolutions. In the second example, we coupled the deterministic SPH method with the stochastic Dissipative Particle Dynamics (DPD) method to study the effect of surface grafting on the hydrodynamics properties on the surface. In the third example, we consider conjugate heat transfer between a solid domain and a fluid domain by coupling the particle-based energy-conserving DPD (eDPD) method with the Finite Element Method (FEM)

  5. Blurring the boundary between rapid granular flow and dense granular flow regimes: Evidence from DEM simulations

    Science.gov (United States)

    Tripathi, Anurag; Prasad, Mahesh; Kumar, Puneet

    2017-11-01

    The saturation of the effective friction coefficient for granular flows at high inertial numbers has been assumed widely by researchers, despite little simulation/experimental evidence. In contrast, a recent simulation study of plane shear flows by Mandal and Khakhar, suggests that the effective friction coefficient becomes maximum and then starts to decrease with increase in the inertial number for I > 0.5 . In order to investigate whether such a dip at higher inertial numbers is indeed a feature of granular rheology, we perform DEM simulations of chute flow of highly inelastic disks. We show that steady, fully developed flows are possible at inclinations much higher than those normally reported in literature. At such high inclinations, the flow is characterised by a significant slip at the base; the height of the layer increases by more than 300 % and kinetic energy of the layer increases by nearly 5 orders of magnitude. We observe, for the first time, steady chute flows at inertial number I 2 and show that the dip at higher inertial numbers can be observed in case of chute flow as well. The predictions of modified μ - I rheology, however, seem to remain valid in the bulk of the layer for packing fractions as low as 0.2. AT acknowledges the funding obtained from IIT Kanpur through the initiation Grant for this study.

  6. An evaluation of Dynamic TOPMODEL for low flow simulation

    Science.gov (United States)

    Coxon, G.; Freer, J. E.; Quinn, N.; Woods, R. A.; Wagener, T.; Howden, N. J. K.

    2015-12-01

    Hydrological models are essential tools for drought risk management, often providing input to water resource system models, aiding our understanding of low flow processes within catchments and providing low flow predictions. However, simulating low flows and droughts is challenging as hydrological systems often demonstrate threshold effects in connectivity, non-linear groundwater contributions and a greater influence of water resource system elements during low flow periods. These dynamic processes are typically not well represented in commonly used hydrological models due to data and model limitations. Furthermore, calibrated or behavioural models may not be effectively evaluated during more extreme drought periods. A better understanding of the processes that occur during low flows and how these are represented within models is thus required if we want to be able to provide robust and reliable predictions of future drought events. In this study, we assess the performance of dynamic TOPMODEL for low flow simulation. Dynamic TOPMODEL was applied to a number of UK catchments in the Thames region using time series of observed rainfall and potential evapotranspiration data that captured multiple historic droughts over a period of several years. The model performance was assessed against the observed discharge time series using a limits of acceptability framework, which included uncertainty in the discharge time series. We evaluate the models against multiple signatures of catchment low-flow behaviour and investigate differences in model performance between catchments, model diagnostics and for different low flow periods. We also considered the impact of surface water and groundwater abstractions and discharges on the observed discharge time series and how this affected the model evaluation. From analysing the model performance, we suggest future improvements to Dynamic TOPMODEL to improve the representation of low flow processes within the model structure.

  7. Simulation and experimental study of resin flow in fibre fabrics

    Science.gov (United States)

    Yan, Fei; Yan, Shilin; Li, Yongjing

    2017-06-01

    Liquid Composite Moulding (LCM) is gradually becoming the most competitive manufacturing technology for producing large composite parts with complex geometry with high quality and low cost. These parts include those for airplanes, wind turbine blades and automobile components. Fibre fabrics in liquid composite moulding can be considered as dual-scale porous media. In different gap scales, an unsaturated flow is produced during the mould filling process. This particular flow behaviour deviates from the traditional Darcy’s law, which is used to calculate the filling pressure and will cause errors. According to sink theory, the unsaturated flow characteristics of this dual-scale porous media were studied in this paper, and a FEM solution program was developed. The results showed that the pressure curves against the position which simulated by sink functions were departure from the position of traditional theory. In addition, the simulation results of partially-saturated region were consistent with the experimental data.

  8. Computer simulations of magnetic fluids in laminar pipe flows

    International Nuclear Information System (INIS)

    Ramos, D.M.; Cunha, F.R.; Sobral, Y.D.; Fontoura Rodrigues, J.L.A.

    2005-01-01

    Finite volume method is adapted to simulate momentum and magnetic coupled equations of a laminar magnetic fluid flow. An evolution equation is used to calculate the fluid magnetization. Pressure-driven flow under steady and oscillatory magnetic field is investigated. The magnetostatic limit of the Maxwell's equations is treated in terms of a Poisson equation numerically integrated. The SIMPLE algorithm is used to calculate the pressure-velocity coupling when the pressure field is not prescribed. Suitable boundary conditions for velocity, magnetization and field intensity on the pipe wall are described. Results are obtained for velocity and pressure response under several conditions of the identified physical parameters of the flow. The simulations are verified by comparing numerical results and asymptotic theory, and they show a very good agreement

  9. Unsteady flow simulations of Pelton turbine at different rotational speeds

    Directory of Open Access Journals (Sweden)

    Minsuk Choi

    2015-11-01

    Full Text Available This article presents numerical simulations of a small Pelton turbine suitable for desalination system. A commercial flow solver was adopted to resolve difficulties in the numerical simulation for Pelton turbine such as the relative motion of the turbine runner to the injector and two-phase flow of water and air. To decrease the numerical diffusion of the water jet, a new topology with only hexagonal mesh was suggested for the computational mesh around the complex geometry of a bucket. The predicted flow coefficient, net head coefficient, and overall efficiency showed a good agreement with the experimental data. Based on the validation of the numerical results, the pattern of wet area on the bucket inner surface has been analyzed at different rotational speeds, and an attempt to find the connection between rotational speeds, torque, and efficiency has been made.

  10. Simulation of flooding waves in vertical churn flow

    Energy Technology Data Exchange (ETDEWEB)

    Tekavčič, Matej, E-mail: matej.tekavcic@ijs.si; Končar, Boštjan; Kljenak, Ivo

    2016-04-01

    Highlights: • Flooding waves in air–water churn flow in a vertical pipe were studied. • Simulations using two-fluid model with interface sharpening were performed. • Calculated wave amplitudes agree with existing experimental data. • Contributions of force terms in the liquid momentum balance equation are presented. - Abstract: A transient simulation of flooding waves in the churn flow of air and water in a vertical pipe is performed by the means of two-fluid modelling approach with interface sharpening. The gas and liquid phases are considered immiscible and incompressible with no mass transfer between them. Inter-phase coupling of momentum is realized via interface drag force which is based on the interface area density and the relative velocity between the phases. Surface tension effects are modelled with the Continuum Surface Model. The flow is assumed isothermal. Turbulence is modelled for each phase separately using the two-equation eddy viscosity approach. Results are compared with the reported experimental data for churn flow regime in a vertical pipe (Wang et al., 2011a). Reynolds numbers of the gas flow are in the range from 6000 to 10,000, while the liquid mass flow rate upwards ranges from 25 to 32 g/s. Prediction of critical and maximum amplitudes of the flooding waves show good agreement with experimental values. Results for wave frequencies indicate significant deviations, which can be attributed to the choice of the liquid inlet model.

  11. Cellular automaton simulation of counter flow with paired pedestrians

    Directory of Open Access Journals (Sweden)

    Hui Xiong

    2011-12-01

    Full Text Available Knowledge on pedestrian behavior is the basis to build decision support system for crowd evacuation management in emergency. In this paper, the impact of paired walking behavior on pedestrian counter flow in a channel is studied. The pedestrian walking behaviors are simulated by the cellular automaton model and the pedestrians are classified as single right walker, single left walker, paired right walker, and paired left walker. Single walker can move forward, leftward, rightward or stand still. The paired pedestrians are considered as a combined unit similar to the single walker in terms of route choice and they can move to the same direction simultaneously. It is found that flow and velocity decrease with increase of the paired rate in case of stable density. Simulation results reveal the phase transitions in terms of density from free flow to the unstable flow and from the unstable flow to the congestion flow. However, the critical densities of phase transition are unaffected by the channel size.

  12. Simulation of flooding waves in vertical churn flow

    International Nuclear Information System (INIS)

    Tekavčič, Matej; Končar, Boštjan; Kljenak, Ivo

    2016-01-01

    Highlights: • Flooding waves in air–water churn flow in a vertical pipe were studied. • Simulations using two-fluid model with interface sharpening were performed. • Calculated wave amplitudes agree with existing experimental data. • Contributions of force terms in the liquid momentum balance equation are presented. - Abstract: A transient simulation of flooding waves in the churn flow of air and water in a vertical pipe is performed by the means of two-fluid modelling approach with interface sharpening. The gas and liquid phases are considered immiscible and incompressible with no mass transfer between them. Inter-phase coupling of momentum is realized via interface drag force which is based on the interface area density and the relative velocity between the phases. Surface tension effects are modelled with the Continuum Surface Model. The flow is assumed isothermal. Turbulence is modelled for each phase separately using the two-equation eddy viscosity approach. Results are compared with the reported experimental data for churn flow regime in a vertical pipe (Wang et al., 2011a). Reynolds numbers of the gas flow are in the range from 6000 to 10,000, while the liquid mass flow rate upwards ranges from 25 to 32 g/s. Prediction of critical and maximum amplitudes of the flooding waves show good agreement with experimental values. Results for wave frequencies indicate significant deviations, which can be attributed to the choice of the liquid inlet model.

  13. Large-eddy simulation of unidirectional turbulent flow over dunes

    Science.gov (United States)

    Omidyeganeh, Mohammad

    We performed large eddy simulation of the flow over a series of two- and three-dimensional dune geometries at laboratory scale using the Lagrangian dynamic eddy-viscosity subgrid-scale model. First, we studied the flow over a standard 2D transverse dune geometry, then bedform three-dimensionality was imposed. Finally, we investigated the turbulent flow over barchan dunes. The results are validated by comparison with simulations and experiments for the 2D dune case, while the results of the 3D dunes are validated qualitatively against experiments. The flow over transverse dunes separates at the dune crest, generating a shear layer that plays a crucial role in the transport of momentum and energy, as well as the generation of coherent structures. Spanwise vortices are generated in the separated shear; as they are advected, they undergo lateral instabilities and develop into horseshoe-like structures and finally reach the surface. The ejection that occurs between the legs of the vortex creates the upwelling and downdrafting events on the free surface known as "boils". The three-dimensional separation of flow at the crestline alters the distribution of wall pressure, which may cause secondary flow across the stream. The mean flow is characterized by a pair of counter-rotating streamwise vortices, with core radii of the order of the flow depth. Staggering the crestlines alters the secondary motion; two pairs of streamwise vortices appear (a strong one, centred about the lobe, and a weaker one, coming from the previous dune, centred around the saddle). The flow over barchan dunes presents significant differences to that over transverse dunes. The flow near the bed, upstream of the dune, diverges from the centerline plane; the flow close to the centerline plane separates at the crest and reattaches on the bed. Away from the centerline plane and along the horns, flow separation occurs intermittently. The flow in the separation bubble is routed towards the horns and leaves

  14. Numerical simulation of interior flow field of nuclear model pump

    International Nuclear Information System (INIS)

    Wang Chunlin; Peng Na; Kang Can; Zhao Baitong; Zhang Hao

    2009-01-01

    Reynolds time-averaged N-S equations and the standard k-ε turbulent model were adopted, and three-dimensional non-structural of tetrahedral mesh division was used for modeling. Multiple reference frame model of rotating fluid mechanical model was used, under the design condition, the three-dimensional incompressible turbulent flow of nuclear model pump was simulated, and the results preferably post the characteristics of the interior flow field. This paper first analyzes the total pressure and velocity distribution in the flow field, and then describes the interior flow field characteristics of each part such as the impeller, diffuser and spherical shell, and also discusses the reasons that cause these characteristics. The study results can be used to estimate the performance of nuclear model pump, and will provide some useful references for its hydraulic optimized design. (authors)

  15. Hydrodynamic stability of inverted annular flow in an adiabatic simulation

    International Nuclear Information System (INIS)

    De Jarlais, G.; Ishii, M.; Linehan, J.

    1986-01-01

    Inverted annular flow was simulated adiabatically with turbulent water jets, issuing downward from large aspect ratio nozzles, enclosed in gas annuli. Velocities, diameters, and gas species were varied, and core jet length, shape, breakup mode, and dispersed core droplet sizes were recorded at approximately 750 data points. Inverted annular flow destabilization led to inverted slug flow at low relative velocities, and to dispersed droplet flow, core breakup length correlations were developed by extending work on free liquid jets to include this coaxial, jet disintegration phenomenon. The results show length dependence upon D/sub J/, Re/sub J/, We/sub J/, α, and We/sub G/,rel. Correlations for core shape, breakup mechanisms, and dispersed core droplet size were also developed, by extending the results of free jet stability, roll wave entrainment, and churn turbulent droplet stability studies

  16. Topics in the numerical simulation of high temperature flows

    International Nuclear Information System (INIS)

    Cheret, R.; Dautray, R.; Desgraz, J.C.; Mercier, B.; Meurant, G.; Ovadia, J.; Sitt, B.

    1984-06-01

    In the fields of inertial confinement fusion, astrophysics, detonation, or other high energy phenomena, one has to deal with multifluid flows involving high temperatures, high speeds and strong shocks initiated e.g. by chemical reactions or even by thermonuclear reactions. The simulation of multifluid flows is reviewed: first are Lagrangian methods which have been successfully applied in the past. Then we describe our experience with newer adaptive mesh methods, originally designed to increase the accuracy of Lagrangian methods. Finally, some facts about Eulerian methods are recalled, with emphasis on the EAD scheme which has been recently extended to the elasto-plastic case. High temperature flows is then considered, described by the equations of radiation hydrodynamics. We show how conservation of energy can be preserved while solving the radiative transfer equation via the Monte Carlo method. For detonation, some models, introduced to describe the initiation of detonation in heterogeneous explosives. Finally we say a few words about instability of these flows

  17. Multiscale Processes in Magnetic Reconnection

    Science.gov (United States)

    Surjalal Sharma, A.; Jain, Neeraj

    The characteristic scales of the plasma processes in magnetic reconnection range from the elec-tron skin-depth to the magnetohydrodynamic (MHD) scale, and cross-scale coupling among them play a key role. Modeling these processes requires different physical models, viz. kinetic, electron-magnetohydrodynamics (EMHD), Hall-MHD, and MHD. The shortest scale processes are at the electron scale and these are modeled using an EMHD code, which provides many features of the multiscale behavior. In simulations using initial conditions consisting of pertur-bations with many scale sizes the reconnection takes place at many sites and the plasma flows from these interact with each other. This leads to thin current sheets with length less than 10 electron skin depths. The plasma flows also generate current sheets with multiple peaks, as observed by Cluster. The quadrupole structure of the magnetic field during reconnection starts on the electron scale and the interaction of inflow to the secondary sites and outflow from the dominant site generates a nested structure. In the outflow regions, the interaction of the electron outflows generated at the neighboring sites lead to the development of electron vortices. A signature of the nested structure of the Hall field is seen in Cluster observations, and more details of these features are expected from MMS.

  18. Evaluating Mesoscale Simulations of the Coastal Flow Using Lidar Measurements

    Science.gov (United States)

    Floors, R.; Hahmann, A. N.; Peña, A.

    2018-03-01

    The atmospheric flow in the coastal zone is investigated using lidar and mast measurements and model simulations. Novel dual-Doppler scanning lidars were used to investigate the flow over a 7 km transect across the coast, and vertically profiling lidars were used to study the vertical wind profile at offshore and onshore positions. The Weather, Research and Forecasting model is set up in 12 different configurations using 2 planetary boundary layer schemes, 3 horizontal grid spacings and varied sources of land use, and initial and lower boundary conditions. All model simulations describe the observed mean wind profile well at different onshore and offshore locations from the surface up to 500 m. The simulated mean horizontal wind speed gradient across the shoreline is close to that observed, although all simulations show wind speeds that are slightly higher than those observed. Inland at the lowest observed height, the model has the largest deviations compared to the observations. Taylor diagrams show that using ERA-Interim data as boundary conditions improves the model skill scores. Simulations with 0.5 and 1 km horizontal grid spacing show poorer model performance compared to those with a 2 km spacing, partially because smaller resolved wave lengths degrade standard error metrics. Modeled and observed velocity spectra were compared and showed that simulations with the finest horizontal grid spacing resolved more high-frequency atmospheric motion.

  19. A new approach to flow simulation using hybrid models

    Science.gov (United States)

    Solgi, Abazar; Zarei, Heidar; Nourani, Vahid; Bahmani, Ramin

    2017-11-01

    The necessity of flow prediction in rivers, for proper management of water resource, and the need for determining the inflow to the dam reservoir, designing efficient flood warning systems and so forth, have always led water researchers to think about models with high-speed response and low error. In the recent years, the development of Artificial Neural Networks and Wavelet theory and using the combination of models help researchers to estimate the river flow better and better. In this study, daily and monthly scales were used for simulating the flow of Gamasiyab River, Nahavand, Iran. The first simulation was done using two types of ANN and ANFIS models. Then, using wavelet theory and decomposing input signals of the used parameters, sub-signals were obtained and were fed into the ANN and ANFIS to obtain hybrid models of WANN and WANFIS. In this study, in addition to the parameters of precipitation and flow, parameters of temperature and evaporation were used to analyze their effects on the simulation. The results showed that using wavelet transform improved the performance of the models in both monthly and daily scale. However, it had a better effect on the monthly scale and the WANFIS was the best model.

  20. Numerical simulations of the IPPE target geometry flows

    International Nuclear Information System (INIS)

    Prakash, Akshay; Kakarantzas, Sotiris; Bernardi, Davide; Micciche, Gioacchino; Massaut, Vincent; Knaepen, Bernard

    2013-01-01

    Highlights: ► We performed numerical simulation of flow over IPPE geometry using turbulence models in FLUENT. ► Stable free surface profile well within the required design limits was predicted by the models. ► Velocity profiles across the liquid jet and jet thickness different for different models. ► There were some 3D effects noticeable for the velocity profiles but the predicted jet thickness similar to 2D models. ► TKE predicted by different models close to each other and compare will with published data. -- Abstract: A high speed water and liquid lithium (Li) flow is computed over the IPPE geometry to evaluate the performance of different turbulence models in 2D and 3D simulations. Results reported are the thickness of the liquid jet, irregularities in the surface, transient phenomena at the wall which can affect fluid surface and effect of the variation in bulk velocity on these quantities. All models show good near wall resolution of the boundary layer and expected profiles for the free surface flow. Predicted turbulent kinetic energy compare well with published data. Fluctuations of the flow surface at the control location (center of the curved section) and elsewhere are well within 1 mm for all models. However it was observed that the predictions are strongly dependent on the model used. Overall, the predictions of RANS models are close to each other whereas predictions of laminar simulations are close to those obtained with LES models

  1. Vectorization of a particle simulation method for hypersonic rarefied flow

    Science.gov (United States)

    Mcdonald, Jeffrey D.; Baganoff, Donald

    1988-01-01

    An efficient particle simulation technique for hypersonic rarefied flows is presented at an algorithmic and implementation level. The implementation is for a vector computer architecture, specifically the Cray-2. The method models an ideal diatomic Maxwell molecule with three translational and two rotational degrees of freedom. Algorithms are designed specifically for compatibility with fine grain parallelism by reducing the number of data dependencies in the computation. By insisting on this compatibility, the method is capable of performing simulation on a much larger scale than previously possible. A two-dimensional simulation of supersonic flow over a wedge is carried out for the near-continuum limit where the gas is in equilibrium and the ideal solution can be used as a check on the accuracy of the gas model employed in the method. Also, a three-dimensional, Mach 8, rarefied flow about a finite-span flat plate at a 45 degree angle of attack was simulated. It utilized over 10 to the 7th particles carried through 400 discrete time steps in less than one hour of Cray-2 CPU time. This problem was chosen to exhibit the capability of the method in handling a large number of particles and a true three-dimensional geometry.

  2. Vectorization of a particle simulation method for hypersonic rarefied flow

    International Nuclear Information System (INIS)

    Mcdonald, J.D.; Baganoff, D.

    1988-01-01

    An efficient particle simulation technique for hypersonic rarefied flows is presented at an algorithmic and implementation level. The implementation is for a vector computer architecture, specifically the Cray-2. The method models an ideal diatomic Maxwell molecule with three translational and two rotational degrees of freedom. Algorithms are designed specifically for compatibility with fine grain parallelism by reducing the number of data dependencies in the computation. By insisting on this compatibility, the method is capable of performing simulation on a much larger scale than previously possible. A two-dimensional simulation of supersonic flow over a wedge is carried out for the near-continuum limit where the gas is in equilibrium and the ideal solution can be used as a check on the accuracy of the gas model employed in the method. Also, a three-dimensional, Mach 8, rarefied flow about a finite-span flat plate at a 45 degree angle of attack was simulated. It utilized over 10 to the 7th particles carried through 400 discrete time steps in less than one hour of Cray-2 CPU time. This problem was chosen to exhibit the capability of the method in handling a large number of particles and a true three-dimensional geometry. 14 references

  3. Entrainment in Laboratory Simulations of Cumulus Cloud Flows

    Science.gov (United States)

    Narasimha, R.; Diwan, S.; Subrahmanyam, D.; Sreenivas, K. R.; Bhat, G. S.

    2010-12-01

    A variety of cumulus cloud flows, including congestus (both shallow bubble and tall tower types), mediocris and fractus have been generated in a water tank by simulating the release of latent heat in real clouds. The simulation is achieved through ohmic heating, injected volumetrically into the flow by applying suitable voltages between diametral cross-sections of starting jets and plumes of electrically conducting fluid (acidified water). Dynamical similarity between atmospheric and laboratory cloud flows is achieved by duplicating values of an appropriate non-dimensional heat release number. Velocity measurements, made by laser instrumentation, show that the Taylor entrainment coefficient generally increases just above the level of commencement of heat injection (corresponding to condensation level in the real cloud). Subsequently the coefficient reaches a maximum before declining to the very low values that characterize tall cumulus towers. The experiments also simulate the protected core of real clouds. Cumulus Congestus : Atmospheric cloud (left), simulated laboratory cloud (right). Panels below show respectively total heat injected and vertical profile of heating in the laboratory cloud.

  4. Large eddy simulation of turbulent and stably-stratified flows

    International Nuclear Information System (INIS)

    Fallon, Benoit

    1994-01-01

    The unsteady turbulent flow over a backward-facing step is studied by mean of Large Eddy Simulations with structure function sub grid model, both in isothermal and stably-stratified configurations. Without stratification, the flow develops highly-distorted Kelvin-Helmholtz billows, undergoing to helical pairing, with A-shaped vortices shed downstream. We show that forcing injected by recirculation fluctuations governs this oblique mode instabilities development. The statistical results show good agreements with the experimental measurements. For stably-stratified configurations, the flow remains more bi-dimensional. We show with increasing stratification, how the shear layer growth is frozen by inhibition of pairing process then of Kelvin-Helmholtz instabilities, and the development of gravity waves or stable density interfaces. Eddy structures of the flow present striking analogies with the stratified mixing layer. Additional computations show the development of secondary Kelvin-Helmholtz instabilities on the vorticity layers between two primary structures. This important mechanism based on baroclinic effects (horizontal density gradients) constitutes an additional part of the turbulent mixing process. Finally, the feasibility of Large Eddy Simulation is demonstrated for industrial flows, by studying a complex stratified cavity. Temperature fluctuations are compared to experimental measurements. We also develop three-dimensional un-stationary animations, in order to understand and visualize turbulent interactions. (author) [fr

  5. Numerical simulation for gas-liquid two-phase flow in pipe networks

    International Nuclear Information System (INIS)

    Li Xiaoyan; Kuang Bo; Zhou Guoliang; Xu Jijun

    1998-01-01

    The complex pipe network characters can not directly presented in single phase flow, gas-liquid two phase flow pressure drop and void rate change model. Apply fluid network theory and computer numerical simulation technology to phase flow pipe networks carried out simulate and compute. Simulate result shows that flow resistance distribution is non-linear in two phase pipe network

  6. Controllable Microdroplet Splitting via Additional Lateral Flow and its Application in Rapid Synthesis of Multi-scale Microspheres

    KAUST Repository

    Zhou, Bingpu

    2015-01-01

    In this paper, we demonstrate that controllable microdroplet splitting could be obtained via additional lateral flow with simplicity and high controllability. The volume ratio of the two splitting products can be flexibly regulated by adjusting the flow rate ratio between the main and additional lateral flows. The splitting phenomena under different main flow rates were investigated. A volume ratio up to 200 : 1 of the two daughter droplets under a relatively higher main flow rate was experimentally achieved based on our approach. In this case, we have successfully achieved uniform daughter droplets with a smallest diameter of ∼19.5 ± 1.6 μm. With such a design, we have synthesized uniform PEGDA hydrogel microspheres with diameters ranging from ∼30 μm to over hundred of micrometers simultaneously.

  7. MULTISCALE TENSOR ANISOTROPIC FILTERING OF FLUORESCENCE MICROSCOPY FOR DENOISING MICROVASCULATURE.

    Science.gov (United States)

    Prasath, V B S; Pelapur, R; Glinskii, O V; Glinsky, V V; Huxley, V H; Palaniappan, K

    2015-04-01

    Fluorescence microscopy images are contaminated by noise and improving image quality without blurring vascular structures by filtering is an important step in automatic image analysis. The application of interest here is to automatically extract the structural components of the microvascular system with accuracy from images acquired by fluorescence microscopy. A robust denoising process is necessary in order to extract accurate vascular morphology information. For this purpose, we propose a multiscale tensor with anisotropic diffusion model which progressively and adaptively updates the amount of smoothing while preserving vessel boundaries accurately. Based on a coherency enhancing flow with planar confidence measure and fused 3D structure information, our method integrates multiple scales for microvasculature preservation and noise removal membrane structures. Experimental results on simulated synthetic images and epifluorescence images show the advantage of our improvement over other related diffusion filters. We further show that the proposed multiscale integration approach improves denoising accuracy of different tensor diffusion methods to obtain better microvasculature segmentation.

  8. CFD Simulation of Flow Tones from Grazing Flow past a Deep Cavity

    International Nuclear Information System (INIS)

    T Bagwell

    2006-01-01

    Locked-in flow tones due to shear flow over a deep cavity are investigated using Large Eddy Simulation (LES). An isentropic form of the compressible Navier-Stokes equations (pseudo-compressibility) is used to couple the vertical flow over the cavity mouth with the deep cavity resonances (1). Comparisons to published experimental data (2) show that the pseudo-compressible LES formulation is capable of predicting the feedforward excitation of the deep cavity resonator, as well as the feedback process from the resonator to the flow source. By systematically increasing the resonator damping level, it is shown that strong lock-in results in a more organized shear layer than is observed for the locked-out flow state. By comparison, weak interactions (non-locked-in) produce no change in the shear layer characteristics. This supports the 40 dB definition of lock-in defined in the experiment

  9. Large-eddy simulation of atmospheric flow over complex terrain

    Energy Technology Data Exchange (ETDEWEB)

    Bechmann, A.

    2006-11-15

    The present report describes the development and validation of a turbulence model designed for atmospheric flows based on the concept of Large-Eddy Simulation (LES). The background for the work is the high Reynolds number k - epsilon model, which has been implemented on a finite-volume code of the incompressible Reynolds-averaged Navier-Stokes equations (RANS). The k - epsilon model is traditionally used for RANS computations, but is here developed to also enable LES. LES is able to provide detailed descriptions of a wide range of engineering flows at low Reynolds numbers. For atmospheric flows, however, the high Reynolds numbers and the rough surface of the earth provide difficulties normally not compatible with LES. Since these issues are most severe near the surface they are addressed by handling the near surface region with RANS and only use LES above this region. Using this method, the developed turbulence model is able to handle both engineering and atmospheric flows and can be run in both RANS or LES mode. For LES simulations a time-dependent wind field that accurately represents the turbulent structures of a wind environment must be prescribed at the computational inlet. A method is implemented where the turbulent wind field from a separate LES simulation can be used as inflow. To avoid numerical dissipation of turbulence special care is paid to the numerical method, e.g. the turbulence model is calibrated with the specific numerical scheme used. This is done by simulating decaying isotropic and homogeneous turbulence. Three atmospheric test cases are investigated in order to validate the behavior of the presented turbulence model. Simulation of the neutral atmospheric boundary layer, illustrates the turbulence model ability to generate and maintain the turbulent structures responsible for boundary layer transport processes. Velocity and turbulence profiles are in good agreement with measurements. Simulation of the flow over the Askervein hill is also

  10. Site scale groundwater flow in Olkiluoto - complementary simulations

    International Nuclear Information System (INIS)

    Loefman, J.

    2000-06-01

    This work comprises of the complementary simulations to the previous groundwater flow analysis at the Olkiluoto site. The objective is to study the effects of flow porosity, conceptual model for solute transport, fracture zones, land uplift and initial conditions on the results. The numerical simulations are carried out up to 10000 years into the future employing the same modelling approach and site-specific flow and transport model as in the previous work except for the differences in the case descriptions. The result quantities considered are the salinity and the driving force in the vicinity of the repository. The salinity field and the driving force are sensitive to the flow porosity and the conceptual model for solute transport. Ten-fold flow porosity and the dual-porosity approach retard the transport of solutes in the bedrock resulting in brackish groundwater conditions at the repository at 10000 years A.P. (in the previous work the groundwater in the repository turned into fresh). The higher driving forces can be attributed to the higher concentration gradients resulting from the opposite effects of the land uplift, which pushes fresh water deeper and deeper into the bedrock, and the higher flow porosity and the dual-porosity model, which retard the transport of solutes. The cases computed (unrealistically) without fracture zones and postglacial land uplift show that they both have effect on the results and can not be ignored in the coupled and transient groundwater flow analyses. The salinity field and the driving force are also sensitive to the initial salinity field especially at the beginning during the first 500 years A.P. The sensitivity will, however, diminish as soon as fresh water dilutes brackish and saline water and decreases the concentration gradients. Fresh water conditions result in also a steady state for the driving force in the repository area. (orig.)

  11. Multivariate refined composite multiscale entropy analysis

    International Nuclear Information System (INIS)

    Humeau-Heurtier, Anne

    2016-01-01

    Multiscale entropy (MSE) has become a prevailing method to quantify signals complexity. MSE relies on sample entropy. However, MSE may yield imprecise complexity estimation at large scales, because sample entropy does not give precise estimation of entropy when short signals are processed. A refined composite multiscale entropy (RCMSE) has therefore recently been proposed. Nevertheless, RCMSE is for univariate signals only. The simultaneous analysis of multi-channel (multivariate) data often over-performs studies based on univariate signals. We therefore introduce an extension of RCMSE to multivariate data. Applications of multivariate RCMSE to simulated processes reveal its better performances over the standard multivariate MSE. - Highlights: • Multiscale entropy quantifies data complexity but may be inaccurate at large scale. • A refined composite multiscale entropy (RCMSE) has therefore recently been proposed. • Nevertheless, RCMSE is adapted to univariate time series only. • We herein introduce an extension of RCMSE to multivariate data. • It shows better performances than the standard multivariate multiscale entropy.

  12. Mathematical simulation of fluid flow and analysis of flow pattern in the flow path of low-head Kaplan turbine

    Directory of Open Access Journals (Sweden)

    A. V. Rusanov

    2016-12-01

    Full Text Available The results of numerical investigation of spatial flow of viscous incompressible fluid in flow part of Kaplan turbine PL20 Kremenchug HPP at optimum setting angle of runner blade φb = 15° and at maximum setting angle φb = 35° are shown. The flow simulation has been carried out on basis of numerical integration of the Reynolds equations with an additional term containing artificial compressibility. The differential two-parameter model of Menter (SST has been applied to take into account turbulent effects. Numerical integration of the equations is carried out using an implicit quasi-monotone Godunov type scheme of second - order accuracy in space and time. The calculations have been conducted with the help of the software system IPMFlow. The analysis of fluid flow in the flow part elements is shown and the values of hydraulic losses and local cavitation coefficient have been obtained. Comparison of calculated and experimental results has been carried out.

  13. Applications of multiscale change point detections to monthly stream flow and rainfall in Xijiang River in southern China, part I: correlation and variance

    Science.gov (United States)

    Zhu, Yuxiang; Jiang, Jianmin; Huang, Changxing; Chen, Yongqin David; Zhang, Qiang

    2018-04-01

    This article, as part I, introduces three algorithms and applies them to both series of the monthly stream flow and rainfall in Xijiang River, southern China. The three algorithms include (1) normalization of probability distribution, (2) scanning U test for change points in correlation between two time series, and (3) scanning F-test for change points in variances. The normalization algorithm adopts the quantile method to normalize data from a non-normal into the normal probability distribution. The scanning U test and F-test have three common features: grafting the classical statistics onto the wavelet algorithm, adding corrections for independence into each statistic criteria at given confidence respectively, and being almost objective and automatic detection on multiscale time scales. In addition, the coherency analyses between two series are also carried out for changes in variance. The application results show that the changes of the monthly discharge are still controlled by natural precipitation variations in Xijiang's fluvial system. Human activities disturbed the ecological balance perhaps in certain content and in shorter spells but did not violate the natural relationships of correlation and variance changes so far.

  14. Controllable Microdroplet Splitting via Additional Lateral Flow and its Application in Rapid Synthesis of Multi-scale Microspheres

    KAUST Repository

    Zhou, Bingpu; Wang, Cong; Xiao, Xiao; Hui, Yu Sanna; Cao, Yulin; Wen, Weijia

    2015-01-01

    In this paper, we demonstrate that controllable microdroplet splitting could be obtained via additional lateral flow with simplicity and high controllability. The volume ratio of the two splitting products can be flexibly regulated by adjusting

  15. Numerical simulation of draft tube flow of a bulb turbine

    Energy Technology Data Exchange (ETDEWEB)

    Coelho, J.G. [Federal University of Triangulo Mineiro, Institute of Technological and Exact Sciences, Avenida Doutor Randolfo Borges Junior, 1250 – Uberaba – MG (Brazil); Brasil, A.C.P. Jr. [University of Brasilia, Department of Mechanical Engineering, Campus Darcy Ribeiro, Brasilia – DF (Brazil)

    2013-07-01

    In this work a numerical study of draft tube of a bulb hydraulic turbine is presented, where a new geometry is proposed. This new proposal of draft tube has the unaffected ratio area, a great reduction in his length and approximately the same efficiency of the draft tube conventionally used. The numerical simulations were obtained in commercial software of calculation of