Multi-scale modelling of polymers: Perspectives for food materials

Understanding the relationship between the atomic/molecular structure and the properties of materials is the long-standing goal of fundamental materials research. Polymeric materials in general offer many particularly challenging hurdles to this understanding, because of a unique combination of generic as well as material specific aspects. This is especially also true for food polymers like polysaccharides, which exhibit strong intra- and inter-molecular interactions via the formation of hydrogen bonds. Systematic molecular coarse-graining techniques aim to understand such links without the need to perform fully atomistic calculations of the whole system. Typical problems are the diffusion of small molecules through a polymer matrix, surface interactions and dynamics of entangled polymeric melts. Here we illustrate this for a few examples and present perspectives for the use of coarse-grained simulations in food materials research.