State-of-the-art of the techniques and tools which are available and used for scientific computing in Chemical Engineering

Preface.- 1 Invited Presentations.- Molecular Simulation: Phase Equilibria and Confined Systems.- Efficient Bifurcation Analysis of Forced Periodic Processes.- Mathematical Modeling of the Coupling of Chemical Kinetics With Flow and Molecular Transport.- Non-Adiabatic Effects in Quantum-Classical Molecular Dynamics.- 2 Molecular Properties.- Molecular Dynamics Simulation of Penetrant Transport in Organic/Inorganic Composite Membrane Materials.- ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers.- Mathematics for Combinatorial Chemistry.- Monte Carlo Simulation of Diffusion within Three-dimensional Pores with Irregular Walls.- Molecular Modeling of Polymers.- Extension of Modified UNIFAC to Refrigerant Mixtures.- Simulation of Transport and Diffusion on the Voronoi Network.- Monte Carlo Modeling of Surface Diffusion in Interacting Systems with Phase Transitions.- Hydrophobic Aggregation of Nonionic Surfactants in Aqueous Solution: An MD Simulation Study.- Molecular Dynamics Simulations of Polymer-Membrane/Solvent Interfaces.- 3 Reaction Diffusion Problems.- A Continuation Framework for Invariant Subspaces and Its Application to Traveling Waves.- Sensitivity Analysis of Multicomponent Mass Transport in Porous Solids Described by Partial Differential Equations.- Simulation of the Diffusant Distribution in the Diffuse Furnace with Wafers.- Modelling and Simulation of Transient Transport Processes Using Axial Dispersion Model.- A New Sparse Matrix Storage Method for Adaptive Solving of Reaction-Diffusion-Transport Equations.- The Numerical Simulation of Annular Chromatography by Adaptive Finite Element Method.- 4 Reaction Engineering.- Modeling of Thermal Degradation of Polymers.- Influence of Occupancy and Pore Network Topology on Tracer andTransport Diffusion in Zeolites.- Modeling of Pressure Fields in Fluids in Various Environments Including Damping Effects and Change of Wave Velocity Due to the Emergence of Cavitation Bubbles.- On the Solution of Nonlinear Fractional-Order Differential Equations Used in the Modeling of Viscoplasticity.- Stability Analysis of Chemical Reactors.- 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.- A Dynamic Model for the Venturi Loop Reactor.- Numerical Modelling of Multiphase-Multicomponent Systems in Porous Media.- Efficient Computation of Singularities of Chemical Reactor Models.- Computational Numerical Approaches in the Simulation of SMB Process.- A Two Dimensional Population Model for a Continuous Crystallizer.- PE - a Scientific Computer Program for the Calculation of Fluid-Phase Equilibria.- Solving Chemical Engineering Problems with Front Propagation Using an Adaptive Moving Grid Method.- Dynamic Simulation of Reactive Absorption Processes for the Purification of Coke Oven Gases.- Remarks on the Numerical Treatment of Polymerization Processes.- Direct Determination of Cyclic Steady States of Cyclically Operated Packed Bed Reactors.- 5 Simulation of Reactive Flows.- On Error Control for Reactive Flow Problems.- Numerical Simulation of a Silicon Floating Zone with a Free Capillary Surface.- Prediction of Pressure Losses in Porous Media Using the Lattice Boltzmann Method.- Simulation and Analysis of Mixing in Two-Dimensional Turbulent Flows Using Fourier and Wavelet Techniques.- Direct Numerical Simulation of Marangoni Convection in a Twofluid System.- Computation of Flows with Free Surfaces.- Simulation of ReactiveFlow in a Partial Oxidation Reactor with Detailed Gas Phase and Surface Chemistry Models.- Generalized Multiresolution Analysis on Unstructured Grids.- Computational Fluid Dynamics Applied to Chemical Reaction Engineering.- CFD Simulation Tool for the Systematic Examination of Effects on Band Spreading in Large Radial Columns.- On Projection-Based Time-Splitting Schemes for Computing Chemically Reacting Flows.- Chemical Partial Equilibrium Model in Gasdynamics Problems.- Modelling Transient Irradiation Intensities of Pool Flames.- Index of Complementary Volume.- Author's Index.- Author's Index of Complementary Volume.

The application of modern methods in numerical mathematics on problems in chemical engineering is essential for designing, analyzing and running chemical processes and even entire plants. Scientific Computing in Chemical Engineering II gives the state of the art from the point of view of numerical mathematicians as well as that of engineers.
The present volume as part of a two-volume edition covers topics such as the simulation of reactive flows, reaction engineering, reaction diffusion problems, and molecular properties. The volume is aimed at scientists, practitioners and graduate students in chemical engineering, industrial engineering and numerical mathematics.