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MOLPROCOMP Report Summary

Project ID: 340906
Funded under: FP7-IDEAS-ERC
Country: Germany

Mid-Term Report Summary - MOLPROCOMP (From Structure Property to Structure Process Property Relations in Soft Matter – a Computational Physics Approach)

The project focusses on the molecular basis of the relation between material properties and the way materials are produced. This concept is based on the fact that material properties are that of systems stuck somewhere in a metastable minimum of the free energy landscape and thus are ‘history dependent’. This is in contrast to the traditional approach in physics and chemistry. To demonstrate the general relevance of molecular processes three different problem fields are studied in parallel, namely macromolecular systems (highly entangled non-equilibrium polymer melts, but also proteins), crystal growth in the presence of impurities/additives as idealized models for bio-mineralization and layered structures in organic electronics as a result of spin cast processes. For this study first several computer simulation methods developed by the PI and his coworkers had to be adjusted and improved. Most notably this holds for so called adaptive resolution simulations (AdResS), which allows for true open system molecular dynamics simulations. Most of the required method development by now has been accomplished and first ‘production runs’ have been performed. Results point to interesting new metastable structures in highly entangled stretched polymer melts, the modification and actually acceleration of crystal growth upon adding solutes and its dependence on solvation properties, and the relation of bond ‘defects’ (para vs meta in conjugated polymers) and conjugation defects in adsorbed polymeric semiconductors.

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