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Theoretical and Computational Approaches to Interface Phenomena - Harrell Lee Sellers

Theoretical and Computational Approaches to Interface Phenomena

By: Harrell Lee Sellers (Editor), Joseph Thomas Golab (Editor)

Hardcover Published: 28th February 1995
ISBN: 9780306448997
Number Of Pages: 246

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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.

Reaction Path Approach to Dynamics at a Gas-Solid Interface: Quantum Tunneling Effects for an Adatom on a non-rigid Metallic Surfacep. 1
Catalysis Modeling Employing Ab Initio and Bond Order Conservation - Morse Potential Methodsp. 35
Computer Simulations of Excitable Reaction-Diffusion Systemsp. 57
Molecular Dynamics Computer Simulations of Charged Metal Electrode - Aqueous Electrolyte Interfacesp. 75
Molecular Dynamics Computer Simulations of Aqueous Solution/Platinum Interfacep. 101
Diffusion Mechanisms of Flexible Molecules on Metallic Surfacesp. 119
Computer Simulation of Solvation in Supercritical Fluidsp. 131
Structure-Function Modeling in Blood Coagulation: Interfaces, Biology and Chemistryp. 139
Domains and Superlattices in Self-Assembled Monolayers of Long-Chain Moleculesp. 149
Manipulating Wetting and Ordering at Interfaces by Adsorption of Impuritiesp. 161
Density Functional Description of Metal-Metal and Metal-Ligand Bondsp. 187
Density Functional Studies of Boron Substituted Zeolite ZSM-5p. 219
Indexp. 245
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9780306448997
ISBN-10: 0306448998
Audience: General
Format: Hardcover
Language: English
Number Of Pages: 246
Published: 28th February 1995
Publisher: Springer Science+Business Media
Country of Publication: US
Dimensions (cm): 25.4 x 17.78  x 1.6
Weight (kg): 0.67

Earn 519 Qantas Points
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