Abstract

The relation between atomistic structure, architecture, molecular weight and material properties is of basic concern of modern soft matter science. Here computer simulations on different levels of resolution play an increasingly important role. To progress further adaptive schemes are being developed, which allow for a free exchange of particles (atoms, molecules) between the different levels of resolution. Typical examples include the solvation of polymers in mixed solvents, especially PNIPAM and PMMA in water alcohol mixtures. The first reveals an interesting coil-globule-coil transition. This conformational transition cannot be explained within the classical Flory-Huggins picture, which is the standard mean field theory for polymer solutions and mixtures. The results point towards a general design of ‘smart stimuli responsive polymers’. The second displays a weak swelling in a mixture of two poor solvents.

This work has been performed in collaboration with D. Mukherji and C. Marques.

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