Scientific Computing in Chemical Engineering II

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 and Transport 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 Reactive Flow 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.