Hierarchical Methods for Dynamics in Complex Molecular Systems

Grotendorst, Johannes; Sutmann, Godehard; Marx, Dominik; Gompper, Gerhard

Book	FZJ-2012-00337

Hierarchical Methods for Dynamics in Complex Molecular Systems

Grotendorst, J. (Editor)FZJ* ; Sutmann, G. (Editor)FZJ* ; Gompper, G. (Editor)FZJ* ; Marx, D. (Editor)

2012
Forschungszentrum Jülich GmbH Zentralbibliiothek, Verlag Jülich
ISBN: 978-3-89336-768-9

Jülich : Forschungszentrum Jülich GmbH Zentralbibliiothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 10, VI, 540 S. (2012)

Please use a persistent id in citations: http://hdl.handle.net/2128/4545 urn:nbn:de:0001-2012020208

Abstract: Generating and analyzing the dynamics of molecular systems is a true challenge to molecular simulation. It includes processes that happen on the femtosecond scale, such as photoinduced nonadiabatic (bio)chemical reactions, and touches the range of seconds, being e.g. relevant in biophysics to cellular processes or in material sciences to crack propagation. Thus, many orders of magnitude in time need to be covered either concurrently or hierarchically. In the latest edition of this series of Winter Schools in 2009 we addressed the topic of Multiscale Simulation Methods in Molecular Sciences with a strong focus on methods which cover diversities of length scales. The key issue of the present school is to dwell on hierarchical methods for dynamics having primarily in mind systems described in terms of many atoms or molecules. One extreme end of relevant time scales is found in the sub-femtosecond range but which influence dynamical events which are orders of magnitude slower. Examples for such phenomena might be photo-induced switching of individual molecules, which results in large-amplitude relaxation in liquids or photodriven phase transitions of liquid crystals, phenomena for which nonadiabatic quantum dynamics methods were developed. The other end of relevant time scales is found in a broad range of microseconds, seconds or beyond and which governs e.g. non-equilibrium dynamics in polymer flows or blood cells in complex geometries like microvessels. Special mesoscopic techniques are applied for these time- and length-scales to couple the atomistic nature of particles to the hydrodynamics of flows. [...]

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