The Future of Multi-Scale Soft Matter Modeling

The key challenge in understanding soft material properties is the recognition that functional properties intricately relate to structural/dynamic properties. Moreover, everything is connected: the experimentally accessible emergent properties are a consequence of mechanisms at a variety of length/time scales, often down to the smallest scale in the system, and it is the often strong correlation of these processes that renders them inseparable. Such issues are widespread but particularly apparent in biology, where small sets of molecules involved in functional mechanisms perform their tasks within an adaptive/responsive matrix, introducing an important (dynamic) coupling between the subsystem and the environment.

The computational scientist is confronted with a difficult task: on one hand, ab-initio and other finer-grained methods are unsuited for capturing these emergent soft matter structures/properties, while models that are able to capture emergent behaviour, by relying on a considerable reduction of degrees of freedom or coarsening, often lack the detail that is required for relevant and/or quantitative predictions. It is understood that the limitations of the fine-grained methodology are fundamental, even when the projected advances in computing power and efficient parallel algorithms are taken into account, and that the most practical solution lies in the development of more realistic coarse-grained methodology.

Although several multi-scale/multi-resolution approaches have appeared in recent years, the most promising route ahead remains unclear. Among computational scientists active in this field, there is a strong need for discussing the prospects/limitations of the various 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 current position of this emerging field on the research agenda, with higher chances of funding, against the growing tendency to fund only towards application? These topics are the focus for the discussion during this meeting.

We defined two subtopics for discussion:

1.         Application: Generic challenges in multi-scale modelling of soft active materials and biomembranes.

2.         Theory: Fundamental solutions of the scale bridging problem.

To stimulate personal involvement and (future) collaborations, all participants will get an opportunity to present their views on the main accomplishments and challenges of their research during a (short) talk.