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arXiv · 1706.05885

Sequence transferable coarse-grained model of amphiphilic copolymer

Chathuranga C. De Silva·Porakrit Leophairatana·Takahiro Ohkuma·Jeffrey T. Koberstein·Kurt Kremer·Debashish Mukherji
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Abstract

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.

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Chathuranga C. De Silva, Porakrit Leophairatana, Takahiro Ohkuma, Jeffrey T. Koberstein, Kurt Kremer, Debashish Mukherji. 2017-06-19. Sequence transferable coarse-grained model of amphiphilic copolymer. https://doi.org/10.1063/1.4997638

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