INDICE: 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. Transition State Theory. Statistical Mechanical Definitions. Rate Constants. Rate Constants from Transition State Theory. Variational TST. The Harmonic Approximation. Reactive Flux Methods. The BennettChandler Procedure. The Effective Positive Flux. The RuizMonteroFrenkelBreyMethod. Transition Path Sampling. Path Probability. Order Parameters. Sampling the Path Ensemble. Shooting Move. Sampling Efficiency. Biasing the Shooting Point. Aimless Shooting. Stochastic Dynamics Shooting Move. Shifting Move. Flexible Time Shooting. Which Shooting Algorithm to Choose? The Initial Pathway. The Complete Path Sampling Algorithm. Enhancement of Sampling by Parallel Tempering. Multiple-State TPS. Transition Path Sampling Applications. Computing Rates with Path Sampling. The Correlation Function Approach. Transition Interface Sampling. Partial Path Sampling. Replica Exchange TIS or Path Swapping. Forward Flux Sampling
- ISBN: 978-0-470-58714-0
- Editorial: John Wiley & Sons
- Encuadernacion: Cartoné
- Páginas: 481
- Fecha Publicación: 26/11/2010
- Nº Volúmenes: 1
- Idioma: Inglés