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The research activities of the group of Polymer Chemistry in the Department of Materials at ETH Zürich are briefly reviewed. The main research areas are concerned with (i) the behavior of polymeric solids, (ii) polymers and inorganic materials, and (iii) multi-functional polymeric materials. All three themes involve modeling, but the first one has a particularly strong simulation component. Two Zürich start-up companies have emerged from the group, Global Surface AG and MatSim GmbH.

The defect Gibbs energy of hydroxyvalerate comonomer inclusions into the crystals made up by random copolymers of poly(?-hydroxybutyrate-co-?-hydroxyvalerate) (PHB/HV) is calculated by means of the thermodynamic integration approach. The result obtained for a single inclusion is in excellent agreement with those obtained by fitting experimental melting temperature and cocrystal composition data. On decomposing the Gibbs energy, it is found that the crystallization entropy contributes the dominant part of the defect Gibbs energy. Our calculations on multi-inclusion crystals show that the Gibbs energy strongly decreases when the comonomers aggregate in a preferred pattern. Further information to the design of isomorphic copolymers is obtained from these calculations.