Trends in Computational Nanomechanics

Chapter 1 Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme

Chapter 2 Multiscale Molecular Dynamics and the Reverse Mapping Problem

Chapter 3 Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure

Chapter 4 Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids

Chapter 5 A Multiscale Methodology to Approach Nanoscale Thermal Transport

Chapter 6 Multiscale Modeling of Contact-Induced Plasticity in Nanocrystalline Metals

Chapter 7 Silicon Nanowires: From Empirical to First Principles Modeling

Chapter 8 Multiscale Modeling of Surface Effects on the Mechanical Behavior and Properties of Nanowires

Chapter 9 Predicting the Atomic Configuration of 1- and 2-Dimensional Nanostructures via Global Optimization Methods

Chapter 10 Atomic-Scale Simulations of the Mechanical Behavior of Carbon Nanotube Systems

Chapter 11 Stick-Spiral Model for Studying Mechanical Properties of Carbon Nanotubes

Chapter 12 Potentials for van der Waals Interaction in Nano-Scale Computation

Chapter 13 Electrical Conduction in Carbon Nanotubes under Mechanical Deformations

Chapter 14 Multiscale Modeling of Carbon Nanotubes

Chapter 15 Quasicontinuum Simulations of Deformations of Carbon Nanotubes

Chapter 16 Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes

Chapter 17 Multiscale Modeling of Biological Protein Materials – Deformation and Failure

Chapter 18 Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance

Chapter 19 Out of Many, One: Modeling Schemes for Biopolymer and Biofibril Networks