High Performance Computing in Science and Engineering (PDF)

High Performance Computing

Wolfgang E. Nagel, Dietmar H. Kroner & R
Michael M. Resch
Release at: 2016
Pages: 665
First Edition
File Size: 43 MB
File Type: pdf
Language: English

Description of High Performance Computing in Science and Engineering (PDF)

High Performance Computing in Science and Engineering written by Wolfgang E. Nagel, Dietmar H. Kroner & R. Michael M. Resch is a great book available for (PDF) download. In this section, eight physics projects are described, which achieved important scientific results by using the CRAY XC40 (Hornet and Hazel Hen) of the HLRS. Fascinating new results are being presented in the following pages on astrophysical systems (simulations of galaxy formation, of massive galaxy clusters, and of photodissociation), soft matter systems (simulations of nucleation in colloidal systems and of dynamics and adsorption of fibrinogen), many body quantum systems (simulations of ultracold quantum systems) and elementary particle systems (simulations of nucleon observables and of the anomalous magnetic moment of the muon).

The studies of the soft matter systems have focused on nucleation barriers in colloidal systems and on the dynamics and adsorption of fibrinogen. A. Statt, P. Koß, P. Virnau and K. Binder from the University of Mainz present in their project colloid a method to study the free energy barriers for homogeneous nucleation of crystals from a fluid phase, which is not hampered by the fact that the fluid-crystal interface tension in general is anisotropic. By Monte Carlo simulations in the NpT ensemble, using the softEAO model for colloidal systems, and by analyzing the equilibrium of a crystal nucleus surrounded by fluid in a small simulation box in thermal equilibrium, the fluid pressure, chemical potential and the volume of the nucleus have been computed to obtain the nucleation barrier. Interesting deviations from the classical nucleation theory with spherical nucleus assumptions have been discovered and analysed.

Content of High Performance Computing in Science and Engineering (PDF)

Part I Physics

The Illustris++ Project: The Next Generation of Cosmological
Hydrodynamical Simulations of Galaxy Formation . 5
Volker Springel, Annalisa Pillepich, Rainer Weinberger,
Rüdiger Pakmor, Lars Hernquist, Dylan Nelson, Shy Genel,
Mark Vogelsberger, Federico Marinacci, Jill Naiman,
and Paul Torrey
Hydrangea: Simulating a Representative Population
of Massive Galaxy Clusters . 21
Yannick M. Bahé, for the C-EAGLE collaboration
PAMOP Project: Computations in Support of Experiments
and Astrophysical Applications. 33
B.M. McLaughlin, C.P. Ballance, M.S. Pindzola, P.C. Stancil,
S. Schippers, and A. Müller
Estimation of Nucleation Barriers from Simulations of Crystal
Nuclei Surrounded by Fluid in Equilibrium  49
Antonia Statt, Peter Koß, Peter Virnau, and Kurt Binder
The Internal Dynamics and Early Adsorption Stages of
Fibrinogen Investigated by Molecular Dynamics Simulations 61
Stephan Köhler, Friederike Schmid, and Giovanni Settanni
Vorticity, Variance, and the Vigor of Many-Body Phenomena
in Ultracold Quantum Systems: MCTDHB and MCTDH-X  79
Ofir E. Alon, Raphael Beinke, Lorenz S. Cederbaum,
Matthew J. Edmonds, Elke Fasshauer, Mark A. Kasevich,
Shachar Klaiman, Axel U.J. Lode, Nick G. Parker,
Kaspar Sakmann, Marios C. Tsatsos, and Alexej I. Streltsov
Nucleon Observables as Probes for Physics Beyond the
Standard Model  97
Constantia Alexandrou, Karl Jansen, Giannis Koutsou,
and Carsten Urbach
Numerical Evaluation of Multi-loop Feynman Integrals  107
Peter Marquard and Matthias Steinhauser

Part II Molecules, Interfaces, and Solids

Mechanochemistry of Ring-Opening Reactions: From
Cyclopropane in the Gas Phase to Thiotic Acid on Gold in the
Liquid Phase  117
Martin Zoloff Michoff, Miriam Wollenhaupt, and Dominik Marx
Microscopic Insights into the Fluorite/Water Interfaces from
Vibrational Sum Frequency Generation Spectroscopy  131
Rémi Khatib and Marialore Sulpizi
Growth, Structural and Electronic Properties of Functional
Semiconductors Studied by First Principles  145
Andreas Stegmüller, Phil Rosenow, Josua Pecher, Nikolay Zaitsev,
and Ralf Tonner
Submonolayer Rare Earth Silicide Thin Films on the Si(111) Surface  163
S. Sanna, C. Dues, U. Gerstmann, E. Rauls, D. Nozaki, A. Riefer,
M. Landmann, M. Rohrmüller, N.J. Vollmers, R. Hölscher,
A. Lücke, C. Braun, S. Neufeld, K. Holtgrewe, and W.G. Schmidt
Computational Analysis of Li Diffusion in NZP-Type Materials
by Atomistic Simulation and Compositional Screening . 177
Daniel Mutter, Britta Lang, Benedikt Ziebarth, Daniel Urban,
and Christian Elsässer
Molecular Dynamics Simulations of Silicon: The Influence of
Electron-Temperature Dependent Interactions 189
Alexander Kiselev, Johannes Roth, and Hans-Rainer Trebin
Non-linear Quantum Transport in Interacting Nanostructures  203
Benedikt Schoenauer and Peter Schmitteckert

Part III Reactive Flows 

A DNS Analysis of the Correlation of Heat Release Rate with
Chemiluminescence Emissions in Turbulent Combustion  229
Feichi Zhang, Thorsten Zirwes, Peter Habisreuther,
and Henning Bockhorn
Direct Numerical Simulation of Non-premixed Syngas
Combustion Using OpenFOAM  245
Son Vo, Andreas Kronenburg, Oliver T. Stein, and Evatt R. Hawkes
Numerical Simulations of Rocket Combustion Chambers with
Supercritical Injection  259
Martin Seidl, Roman Keller, Peter Gerlinger, and Manfred Aigner
Two-Zone Fluidized Bed Reactors for Butadiene Production:
A Multiphysical Approach with Solver Coupling for
Supercomputing Application  269
Matthias Hettel, Jordan A. Denev, and Olaf Deutschmann

Part IV Computational Fluid Dynamics

High-Pressure Real-Gas Jet and Throttle Flow as a Simplified
Gas Injector Model Using a Discontinuous Galerkin Method  289
Fabian Hempert, Sebastian Boblest, Malte Hoffmann, Philipp
Offenhäuser, Filip Sadlo, Colin W. Glass, Claus-Dieter Munz,
Thomas Ertl, and Uwe Iben
Modeling of the Deformation Dynamics of Single and Twin
Fluid Droplets Exposed to Aerodynamic Loads  301
Lars Wieth, Samuel Braun, Geoffroy Chaussonnet, Thilo F. Dauch,
Marc Keller, Corina Höfler, Rainer Koch, and Hans-Jörg Bauer
Smoothed Particle Hydrodynamics for Numerical Predictions
of Primary Atomization . 321
Samuel Braun, Rainer Koch, and Hans-Jörg Bauer
Towards Solving Fluid Flow Domain Identification Problems
with Adjoint Lattice Boltzmann Methods . 337
Mathias J. Krause, Benjamin Förster, Albert Mink,
and Hermann Nirschl
Investigation on Air Entrapment in Paint Drops Under Impact
onto Dry Solid Surfaces . 355
Qiaoyan Ye and Oliver Tiedje
Numerical Study of the Impact of Praestol® Droplets on Solid Walls 375
Martin Reitzle, Norbert Roth, and Bernhard Weigand
Turbulent Skin-Friction Drag Reduction at High Reynolds Numbers. 389
Davide Gatti
Control of Spatially Developing Turbulent Boundary Layers
for Skin Friction Drag Reduction  399
Alexander Stroh
Scalability of OpenFOAM with Large Eddy Simulations and
DNS on High-Performance Systems  413
Gabriel Axtmann and Ulrich Rist
Numerical Simulation of Subsonic and Supersonic Impinging
Jets II  425
Robert Wilke and Jörn Sesterhenn
Aeroacoustic Simulations of Ducted Axial Fan and Helicopter
Engine Nozzle Flows . 443
Alexej Pogorelov, Mehmet Onur Cetin, Seyed Mohsen Alavi
Moghadam, Matthias Meinke, and Wolfgang Schröder
Adding Hybrid Mesh Capability to a CFD-Solver
for Helicopter Flows . 461
Ulrich Kowarsch, Timo Hofmann, Manuel Keßler,
and Ewald Krämer
Direct Numerical Simulation of Heated Pipe Flow with Strong
Property Variation  473
Xu Chu, Eckart Laurien, and Sandeep Pandey
CFD Analysis of Fast Transition from Pump Mode to
Generating Mode in a Reversible Pump Turbine. 487
Christine Stens and Stefan Riedelbauch
Scale Resolving Flow Simulations of a Francis Turbine Using
Highly Parallel CFD Simulations 499
Timo Krappel and Stefan Riedelbauch
CFD Simulations of Thermal-Hydraulic Flows in a Model
Containment: Phase Change Model and Verification of Grid
Convergence  511
Abdennaceur Mansour, Christian Kaltenbach, and Eckart Laurien
Simulations of Unsteady Aerodynamic Effects on Innovative
Wind Turbine Concepts . 529
Annette Fischer, Levin Klein, Thorsten Lutz, and Ewald Krämer

Part V Transport and Climate

Simulation of the Rain Belt of the West African Monsoon
(WAM) in High Resolution CCLM Simulation  547
Diarra Dieng, Gerhard Smiatek, Dominikus Heinzeller,
and Harald Kunstmann
Anthropogenic Aerosol Emissions and Rainfall Decline in
South-West Australia  559
Dominikus Heinzeller, Wolfgang Junkermann,
and Harald Kunstmann
High-Resolution Climate Projections Using the WRF Model on
the HLRS 577
Viktoria Mohr, Kirsten Warrach-Sagi, Thomas Schwitalla,
Hans-Stefan Bauer, and Volker Wulfmeyer
Biogeophysical Impacts of Land Surface on Regional Climate
in Central Vietnam 589
Ngoc Bich Phuong Nguyen, Harald Kunstmann, Patrick Laux,
and Johannes Cullmann
Reducing the Uncertainties of Climate Projections:
High-Resolution Climate Modeling of Aerosol and Climate
Interactions on the Regional Scale Using COSMO-ART:
Interaction of Mineral Dust with Atmospheric Radiation over
West-Africa  601
Bernhard Vogel, Hans-Juergen Panitz, and Heike Vogel
Part VI Miscellaneous Topics
Molecular Simulation Study of Transport Properties for 20
Binary Liquid Mixtures and New Force Fields for Benzene,
Toluene and CCl4 . 613
Gabriela Guevara-Carrion, Tatjana Janzen,
Y. Mauricio Muñoz-Muñoz, and Jadran Vrabec
Large-Scale Phase-Field Simulations of Directional Solidified
Ternary Eutectics Using High-Performance Computing  635
J. Hötzer, M. Kellner, P. Steinmetz, J. Dietze, and B. Nestler
Seismic Applications of Full Waveform Inversion  647
A. Kurzmann, L. Gaßner, N. Thiel, M. Kunert, R. Shigapov,
F. Wittkamp, T. Bohlen, and T. Metz
A Massively Parallel Multigrid Method with Level Dependent
Smoothers for Problems with High Anisotropies. 667
Sebastian Reiter, Andreas Vogel, Arne Nägel, and Gabriel Wittum

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