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The Future of Multi-Scale Soft Matter Modeling
Scientific report of the Lorentz Workshop ‘The future of multi-scale soft matter modeling’ !
Dates: August 31-September 4, 2015.
Organizers and co-organizers: Agur Sevink (Universiteit Leiden, NL), Ignacio Pagonabarraga
(Universitat de Barcelona, Spain), Andrei Zvelindovsky (University of Lincoln, UK), Ryoichi
Yamamoto (Kyoto University, Japan) !
1. Description and aims
A key challenge in the study of soft structured materials, which includes living matter, is that the
emergent properties are a consequence of mechanisms at a variety of length/time scales, often down
to the smallest scales, and it is the strong correlation between these processes that renders them
inseparable. New multi-scale & multi-resolution computational approaches deal with these issues,
but the key challenges remain disputed and the most promising route ahead remains unclear.
Among computational scientists, there is a strong need for discussing the various prospects/
limitations of these new modelling paradigms and for setting up collaborative frameworks that
contribute to validation and integration of these modern techniques in a lab environment.
Moreover, how can we improve the position of this emerging field on the research agenda in terms
of funding, against the growing tendency to fund only towards application?
2. Tangible outcome
Based on the discussions during the week, a list of priorities concerning multi-scale simulation of
heterogeneous soft matter was drawn and a number of individual collaborations were started on
diverse topics. A small group of participants - Kawakatsu, Milano, Schmid and Sevink - are currently
working on materialising this outcome in a review on multi-scale modelling, to be submitted to npj
Computational Materials. The position of multi-scale modelling community on the (local and
international) research agenda has been strengthened by an initiative of participants Asinari,
Paillusson and Sevink after the meeting. In April 2016, Asinari (member of the European Materials
Modelling Council/ EMMC) and Sevink will present prospects of multi-scale modelling in a network
meeting on Nanosafety in Brussels, one day prior to their participation to the Roadmap meeting of
the EMMC. An additional outcome is that the same organisers submitted a new Lorentz workshop
proposal on structured soft interfaces (January 15, 2016).
3. Scientific breakthrough
The setup - inviting scientists with multi-scale modelling as common denominator but otherwise
diverse expertise - was geared toward shaping minds rather than facilitating the detailed discussion
needed for a scientific breakthrough on special topics (although this was not ruled out). In this
sense, the workshop was a great success. The technical and conceptual discussions, as well as the
diverse overview of efforts in this field, were a good starting point for out of the box thinking,
cross-fertilisation and discussion of future collaborations.
4. “Aha” moments
The discussion focussing on ‘common’ issues, e.g. systematic versus thermodynamic driven
coarsening schemes, benefitted from the presence of many experts in sub-topics, and touched
upon issues that are usually considered too technical or where no proper solution exists. It
provided a profound understanding of the actual challenges and improved insight in commonalities
between different disciplines. A few unexpected topics arose, e.g. the need and opportunities to
better quantify the precision of simulation methodologies.The discussion of identifying funding
opportunities - proactive versus program-driven - was an eye-opener for many. !
5. Format of the workshop
We replaced our proposed format - few talks, many outbreak discussion sessions in groups, case
studies - by a more conventional one during the preparation stage, after consultation with the
Lorentz Centre. Given both the broad topic and diverse background of the participants, we felt
that the workshop would be better served by keeping the discussion central and enabling all
participants to define their field via short plenary talks. Since the number of participants was small
(25 on average), such a setup works very well. One of the key restrictions associated with other
formats is that they are better suited for small(er) communities, which usually have closer ties and
enhanced commitment during the preparation stage. Unfortunately, in practice, most researchers
(in particular high-profile) are used to start preparing only after on-site arrival.
6. Other comments
Lorentz workshops provide a unique platform for discussion amongst peers. Compared to the
many highly-focussed workshops that are organised in small communities, they possess a unique
value in providing a platform for stimulating and timely discussions of important topics/insights in a
new setting, bringing together less familiar faces, expertise and disciplines. As such, the workshops
are attractive to all scientists, but this attraction does not stem from keeping participants confined
(several participants complained about the remote location of the hotel) or forcing participation all
week. They should be naturally attractive, provide a home for the scientists by the opportunities
that they offer. The support of the Lorentz Centre in the practical part - program and planning - is
therefore extremely valuable. That some scientist, in particular those of greater fame, cannot
commit themselves for a whole week is understandable and does not reflect any statement on the
intrinsic value of the workshop (their participation does!). With such a dynamic audience, the total
number of invitees can easily be more than 25, to ensure critical mass at all times.