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Workshops

Multiscale Modeling and Simulation : Bridging Scales and Disciplines

October 20, 2010 to October 22, 2010
Location : Kartause Ittingen, Warth, Switzerland
   Visa requirements

Organisers

  • Petros Koumoutsakos (Swiss Federal Institute of Technology Zurich (ETHZ), Switzerland)
  • Michele Parrinello (Swiss Federal Institute of Technology Zurich, Lugano, Switzerland)

Supports

   CECAM

Description

A broad range of scientific and engineering problems involve multi-scale phenomena. The computational study of these problems demands the development of novel computational tools and mathematical methods. This Workshop provides the opportunity to scientists from different scientific fields faced with multiscaling problems to exchange ideas and to pursue research in multiscaling in an interdisciplinary fashion. We envision that this cross fertilization will lead to significant scientific advances across disciplines and will help establish long term collaborations among participants. The novelty of this workshop lies on its interdisciplinary character and builds on a two unique previous workshops that have been organised along the same theme.

State of the art

There is an ever increasing body of work in the different disciplines addressing the bridging of scales for problems that they may pertain for example to areas such as fluid dynamics (turbulence, microflows past nanopatterned surfaces)[3,6], materials science (structure-function relations of soft matter) [1, 4] and biology (genes to networks to tissue). Scientists are developing computational tools to address disciplinary problems such as wavelet based multiresolution algorithms in fluid dynamics[6], coarse grained models in soft matter simulations [4, 5] and accelerated stochastic simulation algorithms for biology [7].

While these computational tools help advance the state of the art in simulation based science we believe that a key aspect of multiscale modeling remain yet unexplored : multiscale modeling and simulation that is capable of bridging disciplines.

This aspect of multiscale modeling is important as the problems we aim to understand and simulate are increasingly complex and interdisciplinary. We believe that is necessary for example that fluid dynamicists, chemists and biologists become aware of each others activities as these three disciplines can contribute significantly to problems of hemodynamics. At the same time we envision synergies between scientists performing simulations of soft matter with mathematicians and engineers for simulations of polymer solutions and colloidal suspensions as motivated by applications in the fabrication of micro and nanodevices. Similar synergies can be envisioned to problems pertaining to multiple temporal scales and one may expect a cross fertilization of ideas by biologists and fluid dynamicists concerned with stiff differential equations and chemists and material scientists concerned with escape from local minima and rare events.

There has been work on coupling for example quantum to continuum computational methods [2] for applications of fracture mechanics but this type a exploration of computational models that span disciplines remains largely unexplored.

We iterate that the current state of the art in multiscale modeling and simulation contains significant advances across disciplines. These advances exhibit overlaps, but there is no significant body of work that bridges disciplinary frontiers.

References

1. Escaping free-energy minima, Laio A, Parrinello M, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 99 , 12562-12566 , 2002
2. Concurrent coupling of length scales: Methodology and application, Broughton JQ, Abraham FF, Bernstein N, Kaxiras E, PHYSICAL REVIEW B Volume: 60 Issue: 4 Pages: 2391-2403, 1999
3. Multiscale flow simulations using particles, Koumoutsakos P, ANNUAL REVIEW OF FLUID MECHANICS Volume: 37 Pages: 457-487, 2005
4. Multiscale simulation of soft matter: From scale bridging to adaptive resolution, Praprotnik M, Delle Site L, Kremer K, ANNUAL REVIEW OF PHYSICAL CHEMISTRY Volume: 59 Pages: 545-571, 2008
5. Multiscale modeling of liquids with molecular specificity, De Fabritiis G, Delgado-Buscalioni R, Coveney PV, PHYSICAL REVIEW LETTERS Volume: 97 Issue: 13 Art 2006
6. Wavelets and turbulence, Farge M, Kevlahan N, Perrier V, Goirand U, PROCEEDINGS OF THE IEEE, Voil. 84, 639-669, 1996
7. Modeling and simulating chemical reactions, Higham DJ, SIAM review, vol:50 iss:2 pg:347 -368, 2008