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

✍ Scribed by Keith E. Gubbins (auth.), Prof. Dr. Frerich Keil, Prof. Dr. Wolfgang Mackens, Prof. Dr. Heinrich Voß, Prof. Dr.-Ing. Joachim Werther (eds.)

• Publisher: Springer-Verlag Berlin Heidelberg
• Year: 1999
• Tongue: English
• Leaves: 454
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

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

✦ Subjects

Computer Applications in Chemistry; Industrial Chemistry/Chemical Engineering; Numerical Analysis; Math. Applications in Chemistry