Multiscale Modelling and Simulation

ISBN-13: 9783540211808 / Angielski / Miękka / 2004 / 284 str.

Sabine Attinger;Petros Koumoutsakos

Opis

In August 2003, ETHZ Computational Laboratory (CoLab), together with the Swiss Center for Scientific Computing in Manno and the Universita 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.

Spis treści

I Mathematical Methods.- Some Recent Progress in Multiscale Modeling.- Homogenization Method for Transport of DNA Particles in Heterogeneous Arrays.- Metastability, conformation dynamics, and transition pathways in complex systems.- Nonlinear Dynamics Analysis through Molecular Dynamics Simulations.- Exploration of coarse free energy surfaces templated on continuum numerical methods.- Damping factors for the gap-tooth scheme.- II Materials Science.- Multiscale Aspects of Polymer Simulations.- Polymers near a Surface: An ab initio Density Functional based Multiscale Modeling Approach.- Dual Resolution Molecular Simulation of Bisphenol-A Polycarbonate Adsorption onto Nickel (111): Chain Length Effects.- Stress and energy flow field near a rapidly propagating mode I crack.- A Peierls Criterion for Deformation Twinning at a Mode II Crack.- III Physics/Chemistry/Fluid Dynamics/Biology.- Simulation of Transport in Partially Miscible Binary Fluids: Combination of Semigrandcanonical Monte Carlo and Molecular Dynamics Methods.- Computer simulations of SiO2 and GeO2.- Large Scale Density Functional Calculations.- Dispersion corrected density functionals applied to the water naphthalene cluster.- Flow of Aqueous Solutions in Carbon Nanotubes.- Continuum-particle hybrid methods for dense fluids.- Dissipative Particle Dynamics for Modeling Complex Fluidics.- Population balance modeling of synthesis of nanoparticles in aerosol flame reactors.- Modelling gene expression using stochastic simulation.- Color Plates.