Search Results - "molecular model"

High performance computing in science and engineering '13 : transactions of the High Performance Computing Center, Stuttgart (HLRS) 2013 by High-Performance Computing Center

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High performance computing in science and engineering '08 : transactions of the High Performance Computing Center, Stuttgart (HLRS) 2008 by High-Performance Computing Center

Contents: “…Annihilation -- Solid State Physics -- Computer Simulations of Complex Many-Body Systems -- Quantum Confined Stark Effect in Embedded PbTe Nanocrystals -- Signal Transport in and Conductance of Correlated Nanostructures -- Supersolid Fermions Inside Harmonic Traps -- Chemistry -- Azobenzene-Metal Junction as a Mechanically and Opto-Mechanically Driven Switch -- A Density-functional Study of Nitrogen and Oxygen Mobility in Fluorite-type Tantalum Oxynitrides -- Molecular Modeling and Simulation of Thermophysical Properties: Application to Pure Substances and Mixtures -- Flow with Chemical Reactions -- A Hybrid Finite-Volume/Transported PDF Model for Simulations of Turbulent Flames on Vector Machines -- Numerical Investigations of Model Scramjet Combustors -- Computational Fluid Dynamics -- Direct Numerical Simulation of Film Cooling in Hypersonic Boundary-Layer Flow -- Two-Point Correlations of a Round Jet into a Crossflow -- Results from a Direct Numerical Simulation -- The Influence of Periodically Incoming Wakes on the Separating Flow in a Compressor Cascade -- Turbulence and Internal Waves in a Stably-Stratified Channel Flow -- High Resolution Direct Numerical Simulation of Homogeneous Shear Turbulence -- Direct Numerical Simulation (DNS) on the Influence of Grid Refinement for the Process of Splashing -- Implicit LES of Passive-Scalar Mixing in a Confined Rectangular-Jet Reactor -- Wing-Tip Vortex / Jet Interaction in the Extended Near Field -- Impact of Density Differences on Turbulent Round Jets -- Thermal & Flow Field Analysis of Turbulent Swirling Jet Impingement Using Large Eddy Simulation -- Hybrid Techniques for Large-Eddy Simulations of Complex Turbulent Flows -- Vector Computers in a World of Commodity Clusters, Massively Parallel Systems and Many-Core Many-Threaded CPUs: Recent Experience Based on an Advanced Lattice Boltzmann Flow Solver -- Numerical Modeling of Fluid Flow in Porous Media and in Driven Colloidal Suspensions -- Numerical Characterization of the Reacting Flow in a Swirled Gasturbine Model Combustor -- Numerical Simulation of Helicopter Aeromechanics in Slow Descent Flight -- Partitioned Fluid-Structure Coupling and Vortex Simulation on HPC-Systems -- FEASTSolid and FEASTFlow: FEM Applications Exploiting FEAST's HPC Technologies -- Overview on the HLRS- and SSC-Projects in the Field of Transport and Climate -- Effects of Intentional and Inadvertent Hygroscopic Cloud Seeding -- The Agulhas System as a Key Region of the Global Oceanic Circulation -- HLRS Project Report 2007/2008: "Simulating El Nino in an Eddy-Resolving Coupled Ocean-Ecosystem Model" -- Structural Mechanics -- Numerical Studies on the Influence of Thickness on the Residual Stress Development During Shot Peening -- A Transient Investigation of Multi-Layered Welds at Large Structures -- High Performance Computing and Discrete Dislocation Dynamics: Plasticity of Micrometer Sized Specimens -- Miscellaneous Topics -- Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols -- Investigation of Process-Specific Size Effects by 3D-FE-Simulations -- Andean Orogeny and Plate Generation -- Hybrid Code Development for the Numerical Simulation of Instationary Magnetoplasmadynamic Thrusters -- Doing IO with MPI and Benchmarking It with SKaMPI-5.…”
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High performance computing in science and engineering '05 : transactions of the High Performance Computing Center, Stuttgart (HLRS) 2005 by Workshop on High-Performance Computing in Science and Engineering Stuttgart, Germany, High-Performance Computing Center

Contents: “…Physics -- Simulations of Astrophysical Jets in Dense Environments -- Numerical Simulations of Host Galaxies of Gamma-Ray Bursts -- Electron-doping Evolution of the Quasiparticle Band of the Cuprates -- Libraries and Methods for Parallel Particle Simulations -- Solid State Physics -- Numerical Simulations of Quantum Gases, Magnetic, and Correlated Electronic Systems -- Large-Scale Simulations for Understanding Surface Optical Spectra -- Numerical Investigations of Nano-Systems in Reduced Geometry -- Computational Fluid Dynamics -- Direct Numerical Simulation of Non-Linear Transitional Stages in an Experimentally Investigated Laminar Separation Bubble -- Instabilities in Hypersonic Boundary Layers Under the Influence of High-temperature Gas Effects -- Direct Numerical Simulation of Breakup Phenomena in Liquid Jets and of Colliding Raindrops -- Numerical Investigation of the VKI Turbine Blade by Large Eddy Simulation -- A Hybrid LES/CAA Method for Aeroacoustic Applications -- Using Dynamic Mesh Models to Simulate Electrostatic Spray-Painting -- Numerical Simulation of Maneuvering Combat Aircraft -- Advanced Rotary Wing Aeromechanics -- Time-Accurate versus Actuator Disk Simulations of Complete Helicopters -- LES of Shock Wave/Turbulent Boundary Layer Interaction -- Detailed Combustion and Steamside Simulation of Fossil-fuel Fired Utility Boilers -- Chemistry -- Computational Chemistry -- Quantum Mechanical Studies of Boron Clustering in Silicon -- Ionic Liquids from A1C13 -- Miscellaneous Topics -- Considerations of the Biot Velocity Relations: Viscous Finite-difference Calculations in Combination with Flow Simulations -- Plateness of the Oceanic Lithosphere and the Thermal Evolution of the Earth's Mantle -- Use of High Performance Computing in Gravity Field Research -- Molecular Modeling of Hydrogen Bonding Fluids -- Benchmarking MPI One-sided Communication with SKaMPI-5.…”
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High performance computing in science and engineering '06 : transactions of the High Performance Computing Center Stuttgart (HLRS) 2006 by SpringerLink (Online service)

Contents: “…Physics -- Gravitational Wave Signals from Simulations of Black Hole Dynamics -- The SuperN-Project: Understanding Core Collapse Supernovae -- MHD Code Optimizations and Jets in Dense Gaseous Halos -- Anomalous Water Optical Absorption: Large-Scale First-Principles Simulations -- The Electronic Structures of Nanosystems: Calculating the Ground States of Sodium Nanoclusters and the Actuation of Carbon Nanotubes -- Object-Oriented SPH-Simulations with Surface Tension -- Simulations of Particle Suspensions at the Institute for Computational Physics -- Solid State Physics -- Nano-Systems in External Fields and Reduced Geometry: Numerical Investigations -- Signal Transport and Finite Bias Conductance in and Through Correlated Nanostructures -- Atomistic Simulations of Dislocation -- Crack Interaction -- Monte Carlo Simulations of Strongly Correlated and Frustrated Quantum Systems -- Chemistry -- Characterization of Catalyst Surfaces by STM Image Calculations -- Theoretical Investigation of the Self-Diffusion on Au(100) -- TrpAQP: Computer Simulations to Determine the Selectivity of Aquaporins -- Computational Fluid Dynamics -- Direct Numerical Simulation and Analysis of the Flow Field Around a Swept Laminar Separation Bubble -- Direct Numerical Simulation of Primary Breakup Phenomena in Liquid Sheets -- Direct Numerical Simulation of Mixing and Chemical Reactions in a Round Jet into a Crossflow -- a Benchmark -- Numerical Simulation of the Bursting of a Laminar Separation Bubble -- Parallel Large Eddy Simulation with UG -- LES and DNS of Melt Flow and Heat Transfer in Czochralski Crystal Growth -- Efficient Implementation of Nonlinear Deconvolution Methods for Implicit Large-Eddy Simulation -- Large-Eddy Simulation of Tundish Flow -- Large Eddy Simulation of Open-Channel Flow Over Spheres -- Prediction of the Resonance Characteristics of Combustion Chambers on the Basis of Large-Eddy Simulation -- Investigations of Flow and Species Transport in Packed Beds by Lattice Boltzmann Simulations -- Rheological Properties of Binary and Ternary Amphiphilic Fluid Mixtures -- The Effects of Vortex Generator Arrays on Heat Transfer and Flow Field -- Investigation of the Influence of the Inlet Geometry on the Flow in a Swirl Burner -- Numerical Investigation and Simulation of Transition Effects in Hypersonic Intake Flows -- Aeroelastic Simulations of Isolated Rotors Using Weak Fluid-Structure Coupling -- Computational Study of the Aeroelastic Equilibrium Configuration of a Swept Wind Tunnel Wing Model in Subsonic Flow -- Structural Mechanics -- Numerical Prediction of the Residual Stress State after Shot Peening -- Computer-Aided Destruction of Complex Structures by Blasting -- Wave Propagation in Automotive Structures Induced by Impact Events -- Miscellaneous Topics -- Continental Growth and Thermal Convection in the Earth's Mantle -- Efficient Satellite Based Geopotential Recovery -- Molecular Modeling of Hydrogen Bonding Fluids: Monomethylamine, Dimethylamine, and Water Revised -- The Application of a Black-Box Solver with Error Estimate to Different Systems of PDEs -- Scalable Parallel Suffix Array Construction.…”
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High performance computing in science and engineering '09 : transactions of the High Performance Computing Center, Stuttgart (HLRS) 2009 by High-Performance Computing Center

Contents: “…000 -- Conditional Statistics Along Gradient Trajectories in Fluid Turbulence -- Direct Numerical Simulation of Single Gaseous Bubbles in Viscous Liquids -- Wall Heat Load in Unsteady and Pulsating Combustor Flow -- Implicit LES of Passive-Scalar Mixing in a Confined Rectangular-Jet Reactor -- Numerical Simulation of Riblet Controlled Spatial Transition -- Understanding the Dynamics and Control of a Turbulent Impinging Jet via Pulsation and Swirl Using Large Eddy Simulation -- Stability Analysis of a Coupled Helmholtz Resonator with Large Eddy Simulation -- Diffusers with Three-Dimensional Separation as Test Bed for Hybrid LES/RANS Methods -- Final Report on Project GGT0607: Lattice Boltzmann Direct Numerical Simulations of Grid-Generated Turbulence -- Application of FDEM on the Numerical Simulation of Journal Bearings with Turbulence and Inertia Effects -- Numerical Analysis of Transition Effects in 3D Hypersonic Intake Flows -- Preinvestigations of a Redesigned HIRENASD Wing Model in Preparation for New Aero-Structural Dynamic Experiments in ETW -- Transport and Climate -- Modelling Regional Climate Change in Southwest Germany -- Modelling Convection over West Africa -- Miscellaneous Topics -- Molecular Modeling of Hydrogen Bonding Fluids: Vapor-Liquid Coexistence and Interfacial Properties -- Towards a Dynamical Model of Mars' Evolution -- Computational Considerations for Satellite-Based Geopotential Recovery -- Simulative Analysis of Vehicle-to-X Communication considering Traffic Safety and Efficiency -- Modelling Structural Failure with Finite Element Analysis of Controlled Demolition of Buildings by Explosives Using LS-DYNA.…”
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High performance computing in science and engineering '07 : transactions of the High Performance Computing Center Stuttgart (HLRS) 2007 by High-Performance Computing Center

Contents: “…Annihilation -- Structural Transitions in Colloidal Suspensions -- Solid State Physics -- Simulations of Strongly Correlated Quantum Systems out of Equilibrium -- Computer Simulations of Soft Matter- and Nano-Systems -- Signal Transport in and Conductance of Correlated Nanostructures -- Ab initio Simulations of PbTe-CdTe Nanostructures -- The Basic Structure of Ti-Si-N Superhard Nanocomposite Coatings: Ab Initio Studies -- Chemistry -- Shared Memory Parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer -- Green Chemistry from Supercomputers: Car-Parrinello Simulations of Emim-Chloroaluminates Ionic Liquids -- DFT Modelling of Oxygen Adsorption on CoCr Surfaces -- Comparison of the Incorporation of Watson-Crick Complementary and Mismatched Nucleotides Catalyzed by DNA Polymerase I -- Reacting Flows -- Assumed PDF Modeling of Turbulence Chemistry Interaction in Scramjet Combustors -- Simulations of Premixed Swirling Flames Using a Hybrid Finite-Volume/Transported PDF Approach -- Computations of Premixed Turbulent Flames -- Ignition of Droplets in a Laminar Convective Environment -- Computational Fluid Dynamics -- Laminar-Turbulent Transition in a Laminar Separation Bubble: Influence of Disturbance Amplitude on Bubble Size and Bursting -- Direct Numerical Simulation on the Influence of the Nozzle Design for Water Sheets Emerged at Moderate Reynolds Numbers -- DNS of Heat Transfer from a Flat Plate Affected by Free-Stream Fluctuations -- Direct Numerical Simulation of Turbulent Flow Over Dimples -- Code Optimization for NEC SX-8 plus Flow Results -- Direct Numerical Simulation of a Serrated Nozzle End for Jet-Noise Reduction -- Direct Numerical Simulation of a Round Jet into a Crossflow -- Analysis and Required Resources -- Transport of Heavy Spherical Particles in Horizontal Channel Flow -- Analysis of Turbulent Structures in a Czochralski System Using DNS and LES Predictions -- Aeroacoustic Prediction of Jet and Slat Noise -- Investigation of the Turbulent Flow Separation from an Axisymmetric Hill -- Large Eddy Simulation (LES) with Moving Meshes on a Rapid Compression Machine: Part 2: Numerical Investigations Using Euler-Lagrange-Technique -- Numerical Characterization of the Non-Reacting Flow in a Swirled Gasturbine Model Combustor -- On Implementing the Hybrid Particle-Level-Set Method on Supercomputers for Two-Phase Flow Simulations -- Lattice Boltzmann Simulations of Microemulsions and Binary Immiscible Fluids Under Shear -- Numerical Investigation of Hypersonic Intake Flows -- Trimmed Simulation of a Complete Helicopter Configuration Using Fluid-Structure Coupling -- FEAST: Development of HPC Technologies for FEM Applications -- Transport and Climate -- Global Long-Term MIPAS Processing -- Modelling the Regional Climate of Southwest Germany: Sensitivity to Simulation Setup -- OpenMP Parallelization of the METRAS Meteorology Model: Application to the America's Cup -- Structural Mechanics -- Adaptive Analysis of Bifurcation Points of Shell Structures -- Miscellaneous Topics -- Molecular Modeling of Hydrogen Bonding Fluids: Formic Acid and Ethanol + R227ea -- Modeling Elastic and Poroelastic Wave Propagation in Complex Geological Structures -- Whole-Mantle Convection, Continent Generation, and Preservation of Geochemical Heterogeneity -- Numerical Simulation of Human Radiation Heat Transfer Using a Mathematical Model of Human Physiology and Computational Fluid Dynamics (CFD) -- Parallel Finite Element Methods with Weighted Linear B-Splines.…”
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