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.

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.