Titlebook: Bridging the Time Scales; Molecular Simulation Peter Nielaba,Michel Mareschal,Giovanni Ciccotti Book 2002 Springer-Verlag Berlin Heidelberg

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Simulation of Models for the Glass Transition: Is There Progress? 15 decades upon approaching the transition temperature ... Brute-force molecular dynamics simulations, as presented here for molten SiO. and coarse-grained bead-spring models of polymer chains, can yield very useful insight about the first few decades of this slowing down. Hence this allows to acce

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Monte Carlo Methods for Bridging the Timescale Gape transitions. A brief survey is provided of a number of new and existing techniques that attempt to circumvent these problems. Attention is then focused on two novel methods with which we have particular experience: “Wang-Landau sampling” and Phase Switch Monte Carlo. Detailed case studies are made

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Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamicsle simulations. As an example of upward coupling, we examine how the simple problem of the dynamics of tracers can be studied within the LBE framework. We describe how, by utilizing the kinetic view of the model, very efficient techniques can be developed to study this problem. For the specific exam

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Atomistic Simulations of Solid Frictione in an atomic force microscope up to the extremely macroscopic scales of tectonic motion. Despite our familiarity with the effects of friction, fundamental questions remain unanswered. The atomistic origins of well-established phenomenological friction laws are controversial. Many explanations, see

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Bridging the Time Scale Gap with Transition Path Sampling Here we briefly review the basic principles of transition path sampling, illustrate its application using autoionization in liquid water, and emphasize the capabilities and limitations of the methodology.

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A Statistical Mechanical Theory of Quantum Dynamics in Classical Environmentson of matter based on a mixture of quantum and classical dynamics. Many physically interesting systems may be partitioned into subsystems where certain degrees of freedom must necessarily be treated quantum mechanically, while others behave classically to a high degree of accuracy. Examples of syste