ISBN: 3540658483
TITLE: Scientific Computing in Chemical Engineering II
AUTHOR: Keil, Frerich; Mackens, Wolfgang; Vo, Heinrich; Werther, Joachim (Eds.)
TOC:

Preface v
1 Invited Presentations 1
Molecular Simulation: Phase Equilibria and Confined Systems 2
Keith E. Gubbins
Efficient Bifurcation Analysis of Forced Periodic Processes 12
Dan Luss, Johannes Khinast
Mathematical Modeling of the Coupling of Chemical Kinetics With Flow and Molecular Transport 26
Ulrich Maas
Non-Adiabatic Effects in Quantum-Classical Molecular Dynamics 42
Christof Schtte, Peter Nettesheim
2 Molecular Properties 57
Molecular Dynamics Simulation of Penetrant, Transport in Organic/Inorganic Composite Membrane Materials 58
Martin Bhning, Dieter Hoffmann, Dieter Paul
ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers 66
Th. Belling, Th. Grauschopf, S. Krger, F. Nrtemann, M. Staufer, M. Mayer, V. A. Nasluzou, U. Birkenheuer, N Rsch
Mathematics for Combinatorial Chemistry 74
Th. Grner, A. Kerber, R. Laue, M. Meringer
Monte Carlo Simulation of Diffusion within Three-dimensional Pores with Irregular Walls 82
Xiang-yun Guo Frerich J. Keil
Molecular Modeling of Polymers 90
Reinhard Hentschke Thomas Flebbe, Ewald Aydt
Extension of Modified UNIFAC to Refrigerant Mixtures 98
Michael Kleiber, Joachim K. Axmann
Simulation of Transport and Diffusion on the Voronoi Network 106
V. A. Luchnikov, N.N. Medvedev, V.P. Voloshin, A. Geiger
Monte Carlo Modeling of Surface Diffusion in Interacting Systems with Phase Transitions 114
F. Nieto, A.A. Tarasenko, C. Uebing
Hydrophobic Aggregation of Nonionic Surfactants in Aqueous Solution: An MD Simulation Study 126
Dietmar Paschek, Thomas Engels, Wolfgang v. Rybinski, Alfons Geiger
Molecular Dynamics Simulations of Polymer-Membrane/Solvent Interfaces 134
Claudia Schepers, Dieter Hofmann, Dieter Paul
3 Reaction Diffusion Problems 143
A Continuation Framework for Invariant Subspaces and Its Application to Traveling Waves 144
Wolf-Jrgen Beyn, Winfried Kle, Vera Thmmler
Sensitivity Analysis of Multicomponent Mass Transport in Porous Solids Described by Partial Differential Equations 152
Pavel Capek, Andreas Seidel Morgenstern
Simulation of the Diffusant Distribution in the Diffuse Furnace with Wafers 160
Orest Korbetsky, Victoria Kotchubey
Modelling and Simulation of Transient Transport Processes Using Axial Dispersion Model 167
Xing Luo, Bernd Niemeyer
A New Sparse Matrix Storage Method for Adaptative Solving of Reaction-Diffusion-Transport Equations 175
Nicolas Neuss
The Numerical Simulation of Annular Chromatography by Adaptive Finite Element Method 183
A. Thiele, L. Tobiska
4 Reaction Engineering 191
Modeling of Thermal Degradation of Polymers 192
Henning Bockhorn, Andreas Hornung, Ursel Hornung, Petra Jakobstrer, Michael Wulkow
Influence of Occupancy and Pore Network Topology on Tracer and Transport Diffusion in Zeolites 200
Marc-Olivier Coppens, Alexis T. Bell, Arup K. Chakraborty
Modeling of Pressure Fields in Fluids in Various 

Environments Including Damping Effects and Change of Wave Velocity Due to the Emergence of Cavitation Bubbles 208
Sascha Dhnke, Frerich J. Keil
On the Solution of Nonlinear Fractional-Order Differential Equations Used in the Modeling of Viscoplasticity 217
Kai Diethelm, Alan D. Freed
Stability Analysis of Chemical Reactors 225
M. A. Efendiev, A. Schuppert
Simulation of the Non-Stationary Behaviour of Fixed-Bed Reactors for the Determination of Kinetic Expressions in Consideration of Inhomegeneous Concentration Profiles Inside the Catalyst Pellets 231
Abdul Garayhi, Frerich Keil
A Dynamic Model for the Venturi Loop Reactor 239
Robbert de Graaf, Remco Reinstra, Maurits Wieberdink, Michiel Kreutzer
Numerical Modelling of Multiphase-Multicomponent Systems in Porous Media 247
R. Huber, R. Helmig
Efficient Computation of Singularities of Chemical Reactor Models 255
Johannes Khinast, Dan Luss
Gomputational Numerical Approaches in the Simulation of SMB Process 263
Celina P. Leo, Diana Azevdo, Alrio E. Rodrigues
A Two Dimensional Population Model for a Continuous Crystallizer 271
A. Mitrovic, S. Motz, A. Gerstlauer, C. Gahn, E.-D. Gilles
PE - a Scientific Computer Program for the Calculation of Fluid-Phase Equilibria 279
Oliver Pfohl, Stanimir Petkov, Gerd Brunner
Solving Chemical Engineering Problems with Front Propagation Using an Adaptive Moving Grid Method 287
A. Salden, J. Frauhammer, G. Eigenberger
Dynamic Simulation of Reactive Absorption Processes for the Purification of Coke Oven Gases 295
R. Schneider, E.Y. Kenig, A. Grak
Remarks on the Numerical Treatment of Polymerization Processes 303
Peter Seifert
Direct Determination of Cyclic Steady States of Cyclically Operated Packed Bed Reactors 311
T.L. van Noorden, S.M. Verduyn Lunel, A. Bliek
5 Simulation of Reactive Flows 319
On Error Control for Reactive Flow Problems 320
Roland Becker, Malte Braack, Rolf Rannacher
Numerical Simulation of a Silicon Floating Zone with a Free Capillary Surface 328
Eberhard Bnsch, Burkhard Hhn
Prediction of Pressure Losses in Porous Media Using the Lattice Boltzmann Method 336
Jrg Bernsdorf, Francis Delhopital, Gunther Brenner, Franz Durst
Simulation and Analysis of Mixing in Two-Dimensional Turbulent Flows Using Fourier and Wavelet Techniques 344
Henning Bockhorn, Wolfgang Gerlinger, Kai Schneider, Jrg Ziuber
Direct Numerical Simulation of Marangoni Convection in a Twofluid System 352
Thomas Boeck, Andr Thess
Computation of Flows with Free Surfaces 360
Ismet Demirdzic, Samir Muzaferija, Milovan Peric, Eberhard Schreck, Volker Seidl
Simulation of Reactive Flow in a Partial Oxidation Reactor with Detailed Gas Phase and Surface Chemistry Models 368
Olaf Deutschmann, Lanny D. Schmidt, Jrgen Warnatz
Generalized Multiresolution Analysis on Unstructured Grids 376
Oliver Friedrich, Friederike Schrder-Pander, Thomas Sonar
Computational Fluid Dynamics Applied to Chemical Reaction Engineering 383
J.A.M. Kuipers, W.P.M. van Swaaij
CFD Simulation Tool for the Systematic Examination of Effects on Band Spreading in Large Radial Columns 391
M. Lisso, G. Wozny, Y. Beste, W. Arlt
On Projection-Based Time-Splitting Schemes for Computing Chemically Reacting Flows 401
Andreas Prohl
Chemical Partial Equilibrium Model in Gasdynamics Problems 409
Vladimir I. Sakharov, Elena Fateeva
Modelling Transient Irradiation Intensities of Pool Flames 417
Steffen Staus, Axel Schnbucher
Index 425
Index of Complementary Volume 431
Author's Index 437
Author's Index of Complementary Volume 441
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