Trends in Computational Nanomechanics: Transcending Length and Time Scales

ISBN-13: 9789400731097 / Angielski / Miękka / 2012 / 620 str.

Traian Dumitrica

Opis

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.

Spis treści

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 New Materials by Electronic Structure Methods.- Multiscale Simulations of Carbon Nanotubes.- Atomistic-Based Continuum Theories for Carbon Nanotubes.- Ab Initio Pressure Methods.

O autorze

Dr. Traian Dumitrica received a doctorate in physics from Texas A&M University in 2000. Since then he has worked at Rice University, Freie Universitaet Berlin, and Universitaet Kassel. He joined the University of Minnesota faculty in 2005. His research focuses in understanding the mechanical properties of materials using atomistic computational methods. System of interest include carbon nanotubes, silicon nanoparticles, and coherent phonons in semiconductors.

Blurb

Situated at the intersection of Computational Chemistry, Solid State Physics, and Mechanical Engineering, Computational Nanomechanics has emerged as a new interdisciplinary research area that has already played a pivotal role in understanding the complex mechanical response of the nano-scale. Many important nanomechanical problems concern phenomena contained in the microscopic or the continuum phenomenological scale. Thus, they can be simulated with traditional computational approaches, such as molecular dynamics (for the microscopic scale) and finite elements (for the continuum scale). More recently, significant advances in computational methodologies have made it possible to go beyond the distinct approaches mentioned above. By seamlessly linking the previously separated discipline methodologies, multi-scale aspects of the behaviour of nano-materials can now be simulated and studied from both fundamental and engineering-application viewpoints.  

Trends in Computational Nanomechanics: Transcending Length and Time Scales reviews recent results generated via the application of individual or blended microscopic (from ab initio to tight binding to empirical force field) and continuum modeling techniques. It illustrates the significant progresses and challenges in developing multi-scale computational tools that aim to describe the nanomechanical response over multiple time scales and length scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum, as well as the tremendous opportunities in using atomistic-to-continuum nanomechanical strategies in the bio-materials arena.  

Trends in Computational Nanomechanics: Transcending Length and Time Scales is a useful tool of reference for professionals, graduates, and undergraduates interested in Computational Chemistry and Physics, Materials Science, and Engineering.