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Scientific Computing in Chemical Engineering II

Computational Fluid Dynamics, Reaction Engineering, and Molecular Properties

  • Conference proceedings
  • © 1999

Overview

Editors:
  1. Frerich Keil

    1. Technical University of Hamburg-Harburg, Hamburg, Germany

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  2. Wolfgang Mackens

    1. Section of Mathematics, Technical University of Hamburg-Harburg, Hamburg, Germany

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  3. Heinrich Voß

    1. Section of Mathematics, Technical University of Hamburg-Harburg, Hamburg, Germany

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  4. Joachim Werther

    1. Chemical Engineering I, Technical University of Hamburg-Harburg, Hamburg, Germany

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  • State-of-the-art of the techniques and tools which are available and used for scientific computing in Chemical Engineering
  • All contributions are up-dated with respect to the workshop
  • Includes supplementary material: sn.pub/extras

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Table of contents (49 papers)

  1. Front Matter

    Pages I-XVII
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  3. Molecular Properties

    1. Front Matter

      Pages 57-57
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    2. Molecular Dynamics Simulation of Penetrant Transport in Organic/Inorganic Composite Membrane Materials

      • Martin Böhning, Dieter Hofmann, Dieter Paul
      Pages 58-65

    3. ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers

      • Th. Belling, Th. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer et al.
      Pages 66-73

    4. Mathematics for Combinatorial Chemistry

      • Th. Grüner, A. Kerber, R. Laue, M. Meringer
      Pages 74-81

    5. Monte Carlo simulation of diffusion within three-dimensional pores with irregular walls

      • Xiang-yun Guo, Frerich J. Keil
      Pages 82-89

    6. Molecular Modeling of Polymers

      • Reinhard Hentschke, Thomas Flebbe, Ewald Aydt
      Pages 90-97

    7. Extension of Modified UNIFAC to Refrigerant Mixtures

      • Michael Kleiber, Joachim K. Axmann
      Pages 98-105

    8. Simulation of Transport and Diffusion on the Voronoi Network

      • V. A. Luchnikov, N. N. Medvedev, V. P. Voloshin, A. Geiger
      Pages 106-113

    9. Monte Carlo modeling of surface diffusion in interacting systems with phase transitions

      • F. Nieto, A. A. Tarasenko, C. Uebing
      Pages 114-125

    10. Hydrophobic Aggregation of Nonionic Surfactants in Aqueous Solution: An MD Simulation Study

      • Dietmar Paschek, Thomas Engels, Wolfgang v. Rybinski, Alfons Geiger
      Pages 126-133

    11. Molecular Dynamics Simulations of Polymer-Membrane/Solvent Interfaces

      • Claudia Schepers, Dieter Hofmann, Dieter Paul
      Pages 134-141

  4. Reaction Diffusion Problems

    1. Front Matter

      Pages 143-143
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    2. A continuation framework for invariant subspaces and its application to traveling waves

      • Wolf-Jürgen Beyn, Winfried Kleß, Vera Thümmler
      Pages 144-151

    3. Sensitivity Analysis of Multicomponent Mass Transport in Porous Solids Descibed by Partial Differential Equations

      • Pavel Čapek, Andreas Seidel—Morgenstern
      Pages 152-159
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Keywords

About this book

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.

Editors and Affiliations

  • Technical University of Hamburg-Harburg, Hamburg, Germany

    Frerich Keil

  • Section of Mathematics, Technical University of Hamburg-Harburg, Hamburg, Germany

    Wolfgang Mackens, Heinrich Voß

  • Chemical Engineering I, Technical University of Hamburg-Harburg, Hamburg, Germany

    Joachim Werther

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