Solid-Liquid Interface Theory
ACS Symposium Series, Vol. No. 789

This book reviews the current status of efforts to predict properties of electrochemical interfaces. Recent work requires large-scale computation in most cases, but the chapters in this volume discuss theoretical inputs and approaches as well as computational techniques. The book emphasizes efforts which are based on first principles starting with the Schroedinger equation, but which draw conclusions relevant to electrochemical phenomena on time and length scales which are larger than those directly accessible by first principles methods. Divided into three sections, this volume examines the structure of the interface, modeling of electron transfer interactions, and the special problems and challenges associated with oxide/electrolyte interfaces. The volume also includes review of experimental studies relevant to these modeling efforts.

Preface, Part 1: Electronic Properties of the Metal.Solvent Interface, 1: Electronic Structure Studies of the Interaction of Water with a Cu(100) Surface, 2: Direct Dynamics Simulations of the Copper-Water Interface: Successes and Problems, 3: Electronic Properties at a Metal-Solution Interface as Viewed by Solid-State NMR, Part 2: Modeling Reaction Rates. 4: Calculating Adiabatic Potential Energy Surfaces for Electrochemical Reactions, 5: Modeling Metal Dissolution in Aqueous Electrolyte: Hartree-Fock and Molecular Dynamics Calculations, 6: Electron Wave Packet Propagation Studies of Electron Transfer at the Semiconductor-Liquid Interface, Part 3: Oxides at Liquid.Solid Interfaces, 7: An X-ray Diffraction Study of the Passive Oxide Film on Iron, 8: Modeling Dynamic Properties of Mineral Surfaces, 9: Molecular Statics Calculations of Acid-Base Reactions on Magnetite (001), 10: Electronic Structure and Chemical Reactivity of Metal Oxides-Water Interface, 11: Modeling of Semiconductor-Electrolyte Interfaces with Tight-Binding Molecular Dynamics, Part 4: Organic Liquid.Solid Interfaces, 12: Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry, 13: Complete Spreading of Liquid Droplets on Heterogenous Substrates: Simulations and Experiments, Indexes, Author Index, Subject Index