## Multiscale Modelling and SimulationSabine Attinger, Petros Koumoutsakos In August 2003, ETHZ Computational Laboratory (CoLab), together with the Swiss Center for Scientific Computing in Manno and the Università 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. |

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### Contents

3 | |

Homogenization Method for Transport of DNA Particles | 23 |

Weinan E Eric VandenEijnden 35 | 69 |

Damping factors for the gaptooth scheme | 92 |

An ab initio Density Functional based | 120 |

Dual Resolution Molecular Simulation of BisphenolA Polycarbonate | 131 |

Markus J Buehler Farid F Abraham Huajian Gao 143 | 157 |

Computer simulations of SiO2 and GeO2 | 187 |

Jurg Hutter J 195 | 205 |

Continuumparticle hybrid methods for dense fluids | 227 |

Population balance modeling of synthesis of nanoparticles in aerosol | 247 |

269 | |

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adsorbed adsorption algorithm approach approximation atomistic atoms average bead benzene boundary conditions BPA-PC calculations carbon nanotube cell chains Chem chemical coarse coarse-grained coefficients coexistence curve computational continuum continuum mechanics CPMD crack tip denotes density functional density functional theory diffusion dislocation eigenvalues equation finite flow fluid free energy free energy surface gap-tooth scheme GeO2 heterogeneous homogenization hoop stress initial integration interaction interface K.Kremer Kevrekidis kinetic leading partial length scales Lett linear macro macroscale macroscopic MD simulation mechanics metastable Modelling and Simulation molecular dynamics molecules Monte Carlo multiscale method Multiscale Modelling naphthalene nucleation obtained optimal parameters Parrinello phenol Phys plane polymers potential Poynting vector prediction problems procedure properties Rayleigh speed reaction coordinate repeat units sampling shear SiO2 slip length Softcover solid solution step stochastic stress structure T.J. Barth techniques temperature theory timestepper tion trailing partial transition variables velocity water molecule