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.
Author(s): Gianpietro Moras, Rathin Choudhury (auth.), Traian Dumitrica (eds.)
Series: Challenges and Advances in Computational Chemistry and Physics
Edition: 1
Publisher: Springer Netherlands
Year: 2010
Language: English
Pages: 620
Tags: Theoretical and Computational Chemistry;Nanotechnology;Condensed Matter Physics;Numerical and Computational Physics;Computational Science and Engineering
Front Matter....Pages i-xviii
Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme....Pages 1-23
Multiscale Molecular Dynamics and the Reverse Mapping Problem....Pages 25-59
Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure....Pages 61-84
Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids....Pages 85-134
A Multiscale Methodology to Approach Nanoscale Thermal Transport....Pages 135-150
Multiscale Modeling of Contact-Induced Plasticity in Nanocrystalline Metals....Pages 151-172
Silicon Nanowires: From Empirical to First Principles Modeling....Pages 173-191
Multiscale Modeling of Surface Effects on the Mechanical Behavior and Properties of Nanowires....Pages 193-229
Predicting the Atomic Configuration of 1- and 2-Dimensional Nanostructures via Global Optimization Methods....Pages 231-253
Atomic-Scale Simulations of the Mechanical Behavior of Carbon Nanotube Systems....Pages 255-295
Stick-Spiral Model for Studying Mechanical Properties of Carbon Nanotubes....Pages 297-322
Potentials for van der Waals Interaction in Nano-Scale Computation....Pages 323-333
Electrical Conduction in Carbon Nanotubes under Mechanical Deformations....Pages 335-365
Multiscale Modeling of Carbon Nanotubes....Pages 367-388
Quasicontinuum Simulations of Deformations of Carbon Nanotubes....Pages 389-419
Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes....Pages 421-471
Multiscale Modeling of Biological Protein Materials – Deformation and Failure....Pages 473-533
Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance....Pages 535-556
Out of Many, One: Modeling Schemes for Biopolymer and Biofibril Networks....Pages 557-602
Back Matter....Pages 603-620
