Sequence transferable coarse-grained model of amphiphilic copolymer
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.
Keywords
Cite
@article{arxiv.1706.05885,
title = {Sequence transferable coarse-grained model of amphiphilic copolymer},
author = {Chathuranga C. De Silva and Porakrit Leophairatana and Takahiro Ohkuma and Jeffrey T. Koberstein and Kurt Kremer and Debashish Mukherji},
journal= {arXiv preprint arXiv:1706.05885},
year = {2017}
}