Molecular Dynamics Simulations in Investigating the Liquid Crystalline Behavior Found in Biodegradable Polyarylates

摘要

Occurrence of long-range (more specifically smectic-like) ordering is investigated for two polymers from the library of biodegradable polyarylates by means of MD technique. Experimentally determined side chain and main chain separations are used as essential aid for modeling of bulk materials and as criteria to evaluate quality of modeling approximations (e.g. long-chains in aqueous surrounding vs. penta- or tetramers layered in the simulation cell). Comparison of experimental side chain separations with those obtained from globular-like structures do notconfirm the alignment of polymers suggested in Ref. The modeling possibilities for packing of polyarylates in bulk materials, which reflect the real dynamics of molecules at different temperatures, are discussed.