Sequence transferable coarse-grained model of amphiphilic copolymer

19 Jun 2017  ·  De Silva Chathuranga C., Leophairatana Porakrit, Ohkuma Takahiro, Koberstein Jeffrey T., Kremer Kurt, Mukherji Debashish ·

Polymer properties are inherently multi-scale in nature, where delicate local interaction details play a key role in describing their global conformational behavior. In this context, deriving coarse-grained (CG) multi-scale models for polymeric liquids is a non-trivial task... Further complexities arise when dealing with copolymer systems with varying microscopic sequences, especially when they are of an amphiphilic nature. In this work, we derive a segment-based generic CG model for amphiphilic copolymers consisting of repeat units of hydrophobic (methylene) and hydrophilic (ethylene oxide) monomers. The system is a simulation analogue of polyacetal copolymers [Samanta et al., Macromolecules 49, 1858 (2016)]. The CG model is found to be transferable over a wide range of copolymer sequences and also to be consistent with existing experimental data. read more

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Soft Condensed Matter