High Performance Computing in Science and Engineering ' 04 (eBook)

Preface 5
Contents 9
Physics 12
Chain Conformations and Phase Behavior in Confined Polymer Blends 14
1 Introduction 14
2 Models and techniques 15
3 Results 16
4 Conclusion and outlook 24
References 25
Thermal Quark Anti- quark Free Energies, Energies and Screening in Hot SU( 3) Gauge Theory 27
1 Introduction 27
2 Lattice calculation of the free energy of a static quark- ant iquark pair 28
3 Numerical results 31
4 The renormalized Polyakov loop 33
5 Conclusions 34
References 35
Simulations of Particle Suspensions at the Institut für Computerphysik 36
1 Introduction 36
2 Transport Phenomena and Structuring in Shear Flow of Suspensions near Solid Walls 36
3 Simulations of pneumatic transport 40
4 Conclusions 46
References 46
Numerical Modelling of Convection and Dynamo Processes in Fully Convective Stars 48
1 Introduction 48
2 Equations 48
3 Code 50
4 Platforms 50
5 Results 50
6 Conclusion 54
Large Scale Simulation of a Cooled, Pulsed Jet in Symbiotic Stars 55
1 Introduction 55
2 The numerical models 55
3 Validating the cooling treatment 58
4 Jet structure 59
5 Jet emission 63
6 Discussion 64
References 64
Image States on the LiF( 001)-( 1X1) Insulator Surface 65
1 Introduction 65
2 Computational Approach 66
3 Results and Discussion 67
References 73
Interaction of Jets with Galactic Winds 75
1 Introduction 75
2 Details of the interaction of an extragalactic jet with a galactic wind. 76
3 Computational aspects 78
4 Simulation results 81
5 Discussion 85
References 86
Solid State Physics 87
Numerical Studies of Model Colloids and Nano- Wires 90
1 Introduction and general remarks 90
2 Elastic constants from microscopic strain fluctuations 91
3 Phase transitions of model colloids in external periodic light fields 95
4 Electronic and structural properties of nano wires and clusters ( HLRS and SSC) 97
Acknowledgements 100
References 100
Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles 102
1 Introduction 102
2 The Born- Oppenheimer- Spin- Density- Molecular- Dynamics- Method 103
3 Experiments 104
4 Computational results 106
5 Summary 111
Acknolegdement 111
References 111
The Mixed Akali Effect in Ternary Alkali Silicate Melts: Insight from Molecular Dynamics Computer simulations 113
1 Introduction 113
2 Details of the Simulation 114
3 Intermediate Range Order 115
4 Channel Diffusion 117
5 Summary 119
Acknowledgments 119
References 119
Methylchloride Adsorption on Si(OOl) - Electronic Properties 121
1 Introduction 121
2 Computational Method 122
3 Results and discussion 124
4 Summary 132
References 133
Dynamics and Criticality of Correlated Electrons and Quantum Gases 134
1 Introduction 134
2 Local Mott metal- insulator transition for fermions 135
3 Dynamics of the one- dimensional nearest- neighbor t- J model 139
4 Conclusions 144
References 144
Electron- doping Evolution of the Quasiparticle Band of the Cuprates 146
1 Introduction 146
2 Model 147
3 Numerical Technique 148
4 Results and Discussion 149
5 Conclusion 154
Acknowledgements 155
References 155
Computational Fluid Dynamics 157
Investigation of Hypersonic Flat- plate Boundary- layer Transition by Direct Numerical Simulation 159
1 Introduction 159
2 Numerical procedure 160
3 Results 162
4 Computational efficiency 164
5 Conclusions and outlook 165
Acknowledgements 165
References 166
DNS Study of spatial discrete suction for Laminar Flow Control 167
1 Introduction 167
2 Numerical Method 168
3 Computational Results 171
4 Results 172
5 Conclusions 177
Acknowledgements 178
References 178
LES of Shock Wave/ Turbulent Boundary Layer Interaction 180
1 Introduction 180
2 Simulation method 181
3 Numerical results 183
4 Decompression corner 189
5 Computational details 189
6 Conclusions 190
References 190
Large- eddy Simulation of Incompressible Flow Around a Sphere with Trip Wire at Re = 50 000 192
1 Introduction 192
2 Numerical method 193
3 Problem description 195
4 Computational aspects 196
5 Results 196
6 Conclusions 201
Acknowledgements 202
References 202
LES of Passive Heat Transfer in a Turbine Cascade 204
1 Introduction 204
2 Computational details 205
3 Results 209
4 Conclusions 213
Acknowledgements 214
References 214
Enhanced Mixing in Supersonic Combustion 216
1 Introduction 216
2 Governing Equations 217
3 Supersonic Combustor 218
4 Hydrogen Injection 219
5 Modification of injection area 220
6 Results of the efficiency improvement study 220
7 Conclusions 225
Acknowledgments 225
References 226
Numerical Study of the Influence of Dynamic Pressure and Deflected Ailerons on the Deformation of a High Speed Wing Model 227
1 Introduction 227
2 Physical Models and Numerical Methods 228
3 Static Aeroelastic Analysis 229
4 Results 231
5 Conclusions 236
6 Code performance 237
Acknowledgements 237
References 238
Numerical High Lift Research II/ III 239
1 Introduction 239
2 Wing- Root Aerodynamics at High Lift 240
3 Wake Vortex Simulation 245
4 Propeller- Wing Interaction 247
5 Numerical Optimization of High Lift Configurations 252
6 Summary 259
Acknowledgments 259
References 260
Numerical Simulation of Electrostatic Spray- painting Processes in the Automotive Industry 262
1 Introduction 262
2 Basic numerical method 264
3 Simulation of spray painting with a high- speed rotary bell using external charging 266
4 Powder coating simulation using a corona spray gun 272
5 Summary and outlook 273
References 275
Combination of Detailed CFD Simulations Using the Lattice Boltzmann Method and Experimental Measurements Using the NMR/ MRI Technique 277
1 Introduction 277
2 Lattice Boltzmann Approach 279
3 Basic Principles of Nuclear Magnetic Resonance 283
4 Selected Results 284
5 Recent experience with current HPC systems 288
Acknowledgments 290
References 290
Recent Improvements of the Parallel- Multiblock URANUS 3D Nonequilibrium Code 293
1 Introduction 293
2 URANUS Code 294
3 X- 38 Simulations 302
4 Performance 306
5 Summary 307
Acknowledgements 309
References 309
Chemistry 311
The Iron ( III) Catalyzed Michael Reaction - Reactivity Differences Between Several Different Acceptors 314
1 Introduction 314
2 Methods 315
3 Results 316
4 Technical section 319
5 Acknowledgements 320
References 320
Potential Energy Surfaces of Unusual Double Proton Transfer Reactions 321
1 Introduction 321
2 Computational Details 322
3 Results 324
4 Conclusions and Outlook 327
5 Acknowledgments 328
References 329
Quantum Reactive Scattering for Ion- neutral Collisions: The H^- system 330
1 Introduction 330
2 Quantum dynamics 331
3 Applications 334
4 Results and discussion 334
5 Summary 341
Acknowledgments 343
References 343
Glycine at the Water / Pyrite Interface Under Extreme Pressure / Temperature Conditions 345
1 Introduction 345
2 Computational details 346
3 Assessing the functional and the pseudopotentials 346
4 Results and discussion 348
5 Conclusions 351
References 351
Computer Science 353
Performance Analysis of NEC Computers by Using the PARbench Benchmark System 354
1 Introduction 354
2 PARbench 354
4 Using PARbench in a batch driven system 360
5 Summary 363
Literature 364
SKaMPI - Towards Version 5 365
1 Introduction 365
2 Overview of the New SKaMPI 366
3 Virtual Topologies in SKaMPI- 4 366
4 Accelerating Irregular Collective Message Exchange 369
5 Towards SKaMPI- 5 371
6 Conclusion 375
References 376
Earth Sciences 377
Numerical Considerations of Fluid Effects on Wave Propagation 378
1 Introduction 378
2 The synthetic fracture models 379
3 Modelling procedure 380
4 Numerical Results 382
5 Conclusions 386
Acknowledgements 387
References 387
Toward a Therraocheniical Model of the Evolution of the Earth's Mantle 388
1 Introduction 389
2 Theory of model K3 394
3 Results and discussion of the convection- fractionation models K3A and K3B 405
4 Theory of model S2 419
5 Results of Model S2 429
6 Conclusions 432
7 Computational aspects 435
Acknowledgements 436
A Appendix: Non- dimensional Variables 437
B Appendix: Variation of the parameters of K3A and K3B 438
C Appendix: Thermodynamics and the Ullmann- Pan'kov equation of state 439
References 442