Effect of Chain Length on the Partition Properties of Poly(ethylene oxide): Comparison between MARTINI Coarse-Grained and Atomistic Models

Tseden Taddese, Paola Carbone

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    Abstract

    The MARTINI coarse-graining beads are parameterised to match the partition coefficients of several organic molecules in different solvents. Here we test the method when modelling the partitioning properties of polyethylene oxide between solvents of different polarity. We show that, between the existing models, the latest model developed by Lee and coworkers11 is the one that most successfully reproduces the hydration free energy of short oligomers, although it predicts highly negative solvation free energies in octanol and hexane. We develop a new CG model matching the solvation free energy of the monomer in different solvents and propose a simple method to select the Lennard-Jones parameters that reproduce the desired partition coefficients. The model correctly reproduces water/hexane partition properties for oligomers up to 10 monomers but still suffers from a transferability problem for larger molecular weight.
    Original languageEnglish
    JournalThe Journal of Physical Chemistry Part B
    Early online date2 Feb 2017
    DOIs
    Publication statusPublished - 2017

    Keywords

    • polymers
    • coarse-grain
    • molecular dynamics

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