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Theoretical and Computational Approaches to Interface Phenomena

  • Book
  • © 1994

Overview

Editors:
  1. Harrell Lee Sellers

    1. South Dakota State University, Brookings, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. Joseph Thomas Golab

    1. Amoco Research Center, Naperville, USA

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    You can also search for this editor in PubMed   Google Scholar

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Table of contents (12 chapters)

  1. Front Matter

    Pages i-x
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  2. Reaction Path Approach to Dynamics at a Gas-Solid Interface: Quantum Tunneling Effects for an Adatom on a non-rigid Metallic Surface

    • Steven E. Wonchoba, Wei-Ping Hu, Donald G. Truhlar
    Pages 1-34

  3. Catalysis Modeling Employing Ab Initio and Bond Order Conservation-Morse Potential Methods

    • Harrell Sellers
    Pages 35-56

  4. Computer Simulations of Excitable Reaction-Diffusion Systems

    • Mark R. Hoffmann, Sean P. Müller
    Pages 57-73

  5. Molecular Dynamics Computer Simulations of Charged Metal Electrode-Aqueous Electrolyte Interfaces

    • Michael R. Philpott, James N. Gloslit
    Pages 75-100

  6. Molecular Dynamics Computer Simulations of Aqueous Solution/Platinum Interface

    • Max L. Berkowitz, Lalith Perera
    Pages 101-118

  7. Diffusion Mechanisms of Flexible Molecules on Metallic Surfaces

    • Marvin Silverberg
    Pages 119-129

  8. Computer Simulation of Solvation in Supercritical Fluids

    • Gregory S. Anderson, Kristen M. Hegvik, Mark R. Hoffmann
    Pages 131-137

  9. Structure-Function Modeling in Blood Coagulation: Interfaces, Biology and Chemistry

    • Michael N. Liebman
    Pages 139-148

  10. Domains and Superlattices in Self-Assembled Monolayers of Long-Chain Molecules

    • Joseph Hautman, Michael L. Klein
    Pages 149-159

  11. Manipulating Wetting and Ordering at Interfaces by Adsorption of Impurities

    • Donald J. Olbris, Yitzhak Shnidman
    Pages 161-185

  12. Density Functional Description of Metal-Metal and Metal-Ligand Bonds

    • D. R. Salahub, M. Castro, R. Fournier, P. Calaminici, N. Godbout, A. Goursot et al.
    Pages 187-218

  13. Density Functional Studies of Boron Substituted Zeolite ZSM-5

    • Mark S. Stave, John B. Nicholas
    Pages 219-243

  14. Back Matter

    Pages 245-246
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Keywords

About this book

Many chemical processes that are important to society take place at boundaries between phases. Understanding these processes is critical in order for them to be subject to human control. The building of theoretical or computational models of them puts them into a theoretical framework in terms of which the behavior of the system can be understood on a detailed level. Theoretical and computational models are often capable of giving descriptions of interfacial phenomena that are more detailed, on a molecular level, than can be obtained through experimental observation. Advances in computer hardware have also made possible the treatment of larger and chemically more interesting systems. The study of interfacial phenomena is a multi-disciplinary endeavor which requires collaboration and communication among researchers in different fields and across different types of institutions. Because there are many important problems in this field much effort is being expended to understand these processes by industrial laboratories as well as by groups at universities. Our conference titled "Theoretical and Computational Approaches to Interface Phenomena" held at South Dakota State University, August 2-4, 1993 brought together over thirty scientists from industry and academia and three countries in the western hemisphere to discuss the modeling of interfacial phenomena.

Editors and Affiliations

  • South Dakota State University, Brookings, USA

    Harrell Lee Sellers

  • Amoco Research Center, Naperville, USA

    Joseph Thomas Golab

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