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Informationen zum Autor Kenny B. Lipkowitz is a recently retired Professor of Chemistry from North Dakota State University. Klappentext This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline.FROM REVIEWS OF THE SERIES"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."--JOURNAL OF MOLECULAR GRAPHICS AND MODELLING"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."--JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Zusammenfassung One of the top ten most frequently cited journals, this series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful. Inhaltsverzeichnis 1. Brittle Fracture: From Elasticity Theory to Atomistic Simulations ( Stefano Giordano, Alessandro Mattoni, and Luciano Colombo ). Introduction. Essential Continuum Elasticity Theory. Conceptual Layout. The Concept of Strain. The Concept of Stress. The Formal Structure of Elasticity Theory. Constitutive Equations. The Isotropic and Homogeneous Elastic Body. Governing Equations of Elasticity and Border Conditions. Elastic Energy. Microscopic Theory of Elasticity. Conceptual Layout. Triangular Lattice with Central Forces Only. Triangular Lattice with Two-Body and Three-Body Interactions. Interatomic Potentials for Solid Mechanics. Atomic-Scale Stress. Linear Elastic Fracture Mechanics. Conceptual Layout. Stress Concentration. The Griffith Energy Criterion. Opening Modes and Stress Intensity Factors. Some Three-Dimensional Configurations. Elastic Behavior of Multi Fractured Solids. Atomistic View of Fracture. Atomistic Investigations on Brittle Fracture. Conceptual Layout. Griffith Criterion for Failure. Failure in Complex Systems. Stress Shielding at Crack-Tip. Acknowledgments. Appendix: Notation. References. 2. Dissipative Particle Dynamics ( Igor V. Pivkin, Bruce Caswell, and George Em Karniadakis ). Introduction. Fundamentals of DPD. Mathematical Formulation. Units in DPD. Thermostat and Schmidt Number. Integration Algorithms. Boundary Conditions. Extensions of DPD. DPD with Energy Conservation. Fluid Particle Model. DPD for Two-Phase Flows. Other Extensions. Applications. Polymer Solutions and Melts. Binary Mixtures. Amphiphilic Systems. Red Cells in Microcirculation. Summary. References. 3. Trajectory-Based Rare Event Simulations ( Peter G. Bolhuis and Christoph Dellago ). Introduction. Simulation of Rare Events. Rare Event Kinetics from Transition State Theory. The Reaction Coordinate Problem. Accelerating Dynamics. Trajectory-Based Methods. Outline of the Chapter. Transiti...
