Multiscale Modelling and Simulation

✍ Scribed by E. Weinan, Xiantao Li, Eric Vanden-Eijnden (auth.), Sabine Attinger, Petros Koumoutsakos (eds.)

• Publisher: Springer-Verlag Berlin Heidelberg
• Year: 2004
• Tongue: English
• Leaves: 292
• Series: Lecture Notes in Computational Science and Engineering 39
• Edition: 1
• Category: Library

✦ Synopsis

In August 2003, ETHZ Computational Laboratory (CoLab), together with the Swiss Center for Scientific Computing in Manno and the Universit� della Svizzera Italiana (USI), organized the Summer School in "Multiscale Modelling and Simulation" in Lugano, Switzerland. This summer school brought together experts in different disciplines to exchange ideas on how to link methodologies on different scales. Relevant examples of practical interest include: structural analysis of materials, flow through porous media, turbulent transport in high Reynolds number flows, large-scale molecular dynamic simulations, ab-initio physics and chemistry, and a multitude of others. Though multiple scale models are not new, the topic has recently taken on a new sense of urgency. A number of hybrid approaches are now created in which ideas coming from distinct disciplines or modelling approaches are unified to produce new and computationally efficient techniques.

✦ Table of Contents

Front Matter....Pages I-VIII
Front Matter....Pages 1-1
Some Recent Progress in Multiscale Modeling....Pages 3-21
Homogenization Method for Transport of DNA Particles in Heterogeneous Arrays....Pages 23-33
Metastability, conformation dynamics, and transition pathways in complex systems....Pages 35-68
Nonlinear Dynamics Analysis through Molecular Dynamics Simulations....Pages 69-79
Exploration of coarse free energy surfaces templated on continuum numerical methods....Pages 81-91
Damping factors for the gap-tooth scheme....Pages 93-102
Front Matter....Pages 103-103
Multiscale Aspects of Polymer Simulations....Pages 105-119
Polymers near a Surface: An ab initio Density Functional based Multiscale Modeling Approach....Pages 121-129
Dual Resolution Molecular Simulation of Bisphenol- A Polycarbonate Adsorption onto Nickel (111): Chain Length Effects....Pages 131-141
Stress and energy flow field near a rapidly propagating mode I crack....Pages 143-156
A Peierls Criterion for Deformation Twinning at a Mode II Crack....Pages 157-165
Front Matter....Pages 167-167
Simulation of Transport in Partially Miscible Binary Fluids: Combination of Semigrandcanonical Monte Carlo and Molecular Dynamics Methods....Pages 169-185
Computer simulations of SiO 2 and GeO 2 ....Pages 187-193
Large Scale Density Functional Calculations....Pages 195-204
Dispersion corrected density functionals applied to the water naphthalene cluster....Pages 205-214
Flow of Aqueous Solutions in Carbon Nanotubes....Pages 215-226
Continuum-particle hybrid methods for dense fluids....Pages 227-235
Dissipative Particle Dynamics for Modeling Complex Fluidics....Pages 237-246
Population balance modeling of synthesis of nanoparticles in aerosol flame reactors....Pages 247-257
Modelling gene expression using stochastic simulation....Pages 259-268
Back Matter....Pages 269-284

✦ Subjects

Computational Mathematics and Numerical Analysis; Appl.Mathematics/Computational Methods of Engineering; Math. Applications in Chemistry