ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Multiscale simulation models for the interface between hard and soft materials

Date: 18.05.2009
Place: Center of Smart Interfaces & Department of Physical Chemistry, Technical University of Darmstadt, Germany

Nico van der Vegt, Technische Universität Darmstadt, Darmstadt, Germany

Interfaces between hard and soft materials play an important role in materials sci- ences. Properties of many materials, including polymer and biological nanocompos- ites, are often dominated by the presence of interfaces which need to be engineered such as to optimize the adhesion between the hard and soft components. In partic- ular, the material properties at the "soft side" of the interface are frequently poorly understood and dicult to predict because molecular scale packing and conforma- tions of polymer chains are signi cantly deviating from the bulk. While in some systems surface interactions a ect these properties only locally, in many other sys- tems the e ects are non-local, sometimes extending up to several micrometers away from the surface before bulk properties are recovered. In the application of protective coatings on metals and metaloxides, the bulk may be absent altogether, resulting in a system with properties which cannot be correlated with anything we know about the bulk behavior of the same material. Particle based simulation methods can meaningfully be used to studying these types of systems provided that simulation models with di erent level of detail and accuracy can systematically be linked to- gether. Thus, methods and models need to be developed that bridge scales between the quantum mechanical level of surface interactions, the classical atomistic level of local molecular packing and conformations, and the mesoscopic (coarse grained)level of many times a typical polymer chain dimension. I will discuss recent progress that has been made in hierarchical modeling of soft materials (polymers, biomolecules) and modeling of these materials in contact with metal surfaces. My talk will focus on computational methods for bridging between the quantum and classical scale of surface interactions, and between the detailed-atomistic and coarse-grained length and time scales. Altogether these e orts allow bridging 3-4 orders of magnitude in length scales and up to approximately 9 orders of magnitude in time scales.

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