Trends in Computational Nanomechanics Transcending Length and Time Scales [Hardcover]

Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

This comprehensive volume reviews recent advances in analytical and computational modeling frameworks and describes the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and on up to the continuum.

1. Introduction: Computational Nanomechanics.- 2. New Theoretical Concepts: Objective Molecular Dynamics.- Properties of Carbon Nanotubes Derived from Symmetry-Adapted Schemes.- Nanocrystalline Nanowires: Structure, Electrons, and Phonons.- 3. Advanced Quantum Chemistry Approaches: Density Functional Theory for Nanosystems.- Quantum Monte Carlo.- Methods for Non-Born-Oppenheimer Processes 1.- Methods for Non-Born-Oppenheimer Processes 2.- Quantum Mechanics for the Electronic Wavefunctions of Large Molecules and Crystals.- 4. Multiscale Methods and Applications: Large Scale Molecular Dynamics Modeling.- Multiscale Hybrid Simulation Methods for Materials.- Overview of Quasicontinuum Method.- Orbital-Free Density-Functional Theory.- Accelerated Molecular Dynamics Methods.- Kinetic Monte Carlo.- Transition Path Theory.- Advances in Transition State Computations.- Development of Methodologies for Global Structural Optimization of 1-and 2-D nanostructures.- Predicting NewlsD