Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 38: Computational Physics of Soft Matter I

CPP 38.1: Hauptvortrag

Mittwoch, 18. März 2015, 09:30–10:00, C 264

Challenges for the development of coarse-grained simulation models for complex soft matter systems — •Christine Peter — University of Konstanz, Germany

Inherent to the concept of coarse graining is a loss of transferability, i.e. a decreasing ability to correctly describe a system at several thermodynamic state points. Intimately linked to this is a loss of the ability to correctly represent all structural, thermodynamic and dynamic properties of the system. Examples for these limitations are easily found in all coarse-grained (CG) simulations of multicomponent or multiphase soft matter systems. Here, one needs to solve the question how to represent phase transitions, phase coexistence, conformational transitions that are coupled to environmental changes, surface effects, etc. This is not only connected to finding an appropriate method of generating CG potentials but also to understanding one's choice of reference state point. On top of these thermodynamic challenges, one needs to be aware of the problem of dynamics in CG models: coarse graining leads to accelerated dynamics due to smoother (free) energy landscapes compared to higher-resolution descriptions. Approaches to rigorously map dynamics of models on different scales are limited to simple model systems, while in soft matter systems different dynamic processes may experience different speedups -- a challenge for a correct representation of pathways and intermediates. I will use a liquid crystalline as well as biomolecular systems as examples to illustrate the above aspects of CG simulation models.