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Multiscale Modelling and Computing
Many communities in the sciences as well as in the socio-economic domain are now confronted with the problem of understanding multiscale systems. Notwithstanding the tremendous progress being made in application domains such as e.g. chemistry, physics, or material science, we observed a lack of generic methodology and common language for multiscale modelling and computing. The aim of the workshop was to bring together a dedicated group of computational scientists and domain specialists to identify generic methodologies, algorithms and languages for multiscale modelling, as well as software environments that support multiscale computing, cutting through specific scientific domains.
The workshop will lead to a special issue on ‘Multiscale systems in fluids and soft matter: approaches, numerics, and applications’ in the Philosophical Transactions A. Publication of this special issue is expected in spring 2014. It will contain a number of papers covering themes of the workshop. Moreover, it will contain a discussion paper, that expresses the consensus expertise opinions as reached during this workshop and explores open questions in the field of multiscale modelling and simulation, as identified during the workshop.
We concluded that notwithstanding notable successes, in our opinion, the field of multiscale modelling does have a number of unresolved questions that, although they are deemed important for the field, have so far hardly been explored. Given the importance of multiscale scale modelling for so many fields of science and engineering, we believe that targeted and substantially funded multidisciplinary research efforts are urgently needed. We should reach consensus on what exactly we mean by multiscale modelling and the terminology that is used; we should formulate a generic theory or calculus of multiscale modelling, including scale bridging methodologies; we should apply such theory to the urgent question of validation and verification of multiscale models; and we should develop formal mathematical approaches to the issue of error propagation in, and convergence of, multiscale models. Moreover, we believe that this would in principle lay the foundation for more efficient and well-defined multiscale computing environments. We observe that such fundamental cross-disciplinary research in multiscale modelling and computing is currently not well addressed by funding agencies, which contribute in part to the fragmentation we seek to redress. We believe that research to fill the gaps as identified during the workshop is timely, highly relevant, and with substantial potential impact on many scientific disciplines.
The workshop was very multi-disciplinary, with researchers coming from several science domains (physics, chemistry, material science, fusion, astrophysics, biology), from mathematics and from computer science. One could ask if such broad participation could actually result in scientific exchange. The answer in this case is yes. It was the goal of this workshop to discuss multiscale modeling and computing from the perspective of many different disciplines, in order to learn from each other and work towards a generic framework for multiscale modeling and computing. And, more important, to identify gaps in our knowledge and define multidisciplinary research topics that are timely and should be addressed now. We believe that we have succeeded in both. The Lorentz Center@Snellius venue very much helped to create an atmosphere in which an open exchange of information was possible, working together in intense brainstorming sessions, have small group meetings, etc.
The workshop was a mix of plenary lectures and discussion on specific themes. Given the fact that most participants did not know each other before the workshop and came from many different disciplines, we had to invest sufficient time to allow participants to lecture on the themes of the workshop from their own perspective. We mixed this with open discussions centered on specific themes. These discussions where done in two separate groups, and each group had a rapporteur who wrote proceedings of the discussions. These laid the foundation for the discussion paper mentioned above. This format worked out fairly good. In hindsight, for this workshop it would have been better to focus more on the plenary lectures during the first half and more on the discussions during the second half.