Theoretical and Computational Approaches to Interface Phenomena

✍ Scribed by Steven E. Wonchoba, Wei-Ping Hu (auth.), Harrell Lee Sellers, Joseph Thomas Golab (eds.)

• Publisher: Springer US
• Year: 1994
• Tongue: English
• Leaves: 249
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages i-x
Reaction Path Approach to Dynamics at a Gas-Solid Interface: Quantum Tunneling Effects for an Adatom on a non-rigid Metallic Surface....Pages 1-34
Catalysis Modeling Employing Ab Initio and Bond Order Conservation-Morse Potential Methods....Pages 35-56
Computer Simulations of Excitable Reaction-Diffusion Systems....Pages 57-73
Molecular Dynamics Computer Simulations of Charged Metal Electrode-Aqueous Electrolyte Interfaces....Pages 75-100
Molecular Dynamics Computer Simulations of Aqueous Solution/Platinum Interface....Pages 101-118
Diffusion Mechanisms of Flexible Molecules on Metallic Surfaces....Pages 119-129
Computer Simulation of Solvation in Supercritical Fluids....Pages 131-137
Structure-Function Modeling in Blood Coagulation: Interfaces, Biology and Chemistry....Pages 139-148
Domains and Superlattices in Self-Assembled Monolayers of Long-Chain Molecules....Pages 149-159
Manipulating Wetting and Ordering at Interfaces by Adsorption of Impurities....Pages 161-185
Density Functional Description of Metal-Metal and Metal-Ligand Bonds....Pages 187-218
Density Functional Studies of Boron Substituted Zeolite ZSM-5....Pages 219-243
Back Matter....Pages 245-246

✦ Subjects

Electrochemistry; Physical Chemistry; Inorganic Chemistry; Organic Chemistry; Polymer Sciences; Characterization and Evaluation of Materials