Scientific Computing in Chemical Engineering II: Computational Fluid Dynamics, Reaction Engineering, and Molecular Properties

Front Matter....Pages I-XVII
Front Matter....Pages 1-1
Molecular Simulation: Phase equilibria and confined systems....Pages 2-11
Efficient Bifurcation Analysis of Forced Periodic Processes....Pages 12-25
Mathematical Modeling of the Coupling of Chemical Kinetics With Flow and Molecular Transport....Pages 26-41
Non-Adiabatic Effects in Quantum-Classical Molecular Dynamics....Pages 42-56
Front Matter....Pages 57-57
Molecular Dynamics Simulation of Penetrant Transport in Organic/Inorganic Composite Membrane Materials....Pages 58-65
ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers....Pages 66-73
Mathematics for Combinatorial Chemistry....Pages 74-81
Monte Carlo simulation of diffusion within three-dimensional pores with irregular walls....Pages 82-89
Molecular Modeling of Polymers....Pages 90-97
Extension of Modified UNIFAC to Refrigerant Mixtures....Pages 98-105
Simulation of Transport and Diffusion on the Voronoi Network....Pages 106-113
Monte Carlo modeling of surface diffusion in interacting systems with phase transitions....Pages 114-125
Hydrophobic Aggregation of Nonionic Surfactants in Aqueous Solution: An MD Simulation Study....Pages 126-133
Molecular Dynamics Simulations of Polymer-Membrane/Solvent Interfaces....Pages 134-141
Front Matter....Pages 143-143
A continuation framework for invariant subspaces and its application to traveling waves....Pages 144-151
Sensitivity Analysis of Multicomponent Mass Transport in Porous Solids Descibed by Partial Differential Equations....Pages 152-159
Simulation of the diffusant distribution in the diffuse furnace with wafers....Pages 160-166
Modelling and Simulation of Transient Transport Processes Using Axial Dispersion Model....Pages 167-174
A New Sparse Matrix Storage Method for Adaptive Solving of Large Systems of Reaction-Diffusion-Transport Equations....Pages 175-182
The Numerical Simulation of Annular Chromatography by Adaptive Finite Element Method....Pages 183-190
Front Matter....Pages 191-191
Modeling of Thermal Degradation of Polymers....Pages 192-199
Influence of Occupancy and Pore Network Topology on Tracer and Transport Diffusion in Zeolites....Pages 200-207
Modeling of pressure fields in various environments including damping effects and change of wave velocity due to the emergence of cavitation bubbles....Pages 208-216
On the Solution of Nonlinear Fractional-Order Differential Equations Used in the Modeling of Viscoplasticity....Pages 217-224
Stability analysis of chemical reactors....Pages 225-230
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....Pages 231-238
A dynamic model for the Venturi Loop Reactor Venturi loop reactor....Pages 239-246
Numerical Modelling of Multiphase—Multicomponent Systems in Porous Media....Pages 247-254
Efficient Computation of Singularities of Chemical Reactor Models....Pages 255-262
Computational numerical approaches in the simulation of SMB process....Pages 263-270
A Two Dimensional Population Model for a Continuous Crystallizer....Pages 271-278
PE — a Scientific Computer Program for the Calculation of Fluid-Phase Equilibria....Pages 279-286
Solving Chemical Engineering Problems with Front Propagation Using an Adaptive Moving Grid Method....Pages 287-294
Dynamic Simulation of Reactive Absorption Processes for the Purification of Coke Oven Gases....Pages 295-302
Remarks on the Numerical Treatment of Polymerization Processes....Pages 303-310
Direct Determination of Cyclic Steady States of Cyclically Operated Packed Bed Reactors....Pages 311-318
Front Matter....Pages 319-319
On Error Control for Reactive Flow Problems....Pages 320-327
Numerical simulation of a silicon floating zone with a free capillary surface....Pages 328-335
Prediction of Pressure Losses in Porous Media Using the Lattice Boltzmann Method....Pages 336-343
Simulation and Analysis of Mixing in Two-Dimensional Turbulent Flows Using Fourier and Wavelet Techniques....Pages 344-351
Front Matter....Pages 319-319
Direct numerical simulation of Marangoni convection in a two-fluid system....Pages 352-359
Computation of Flows with Free Surfaces....Pages 360-367
Simulation of Reactive Flow in a Partial Oxidation Reactor with Detailed Gas Phase and Surface Chemistry Models....Pages 368-375
Generalized Multiresolution Analysis on Unstructured Grids....Pages 376-381
Computational fluid dynamics applied to chemical reaction engineering....Pages 383-390
CFD simulation tool for the systematic examination of effects on band spreading in large radial columns....Pages 391-400
On Projection-Based Time-Splitting Schemes for Computing Chemically Reacting Flows....Pages 401-408
Chemical partial equilibrium model in gasdynamics problems....Pages 409-416
Modelling Transient Irradiation Intensities of Pool Flames....Pages 417-424
Back Matter....Pages 425-442