Martini 3 coarse-grained force field for poly(para-phenylene ethynylene)s.

Abstract:

Poly(para-phenylene ethynylene)s, or short PPEs, are a class of conjugated and semi-flexible polymers with a strongly delocalized π electron system and increased chain stiffness. Due to this, PPEs have a wide range of technological applications. Although the material properties of single-chains or mixtures of few PPE chains have been studied in detail, the properties of large assemblies remain to be fully explored. Here, we developed a coarse-grained model for PPEs with the Martini 3 force field to enable computational studies of PPEs in large-scale assembly. We used an optimization geometrical approach to take the shape of the π conjugated backbone into account and also applied an additional angular potential to tune the mechanical bending stiffness of the polymer. Our Martini 3 model reproduces key structural and thermodynamic observables of single PPE chains and mixtures, such as persistence length, density, packing and stacking. We show that chain entanglement increases with the expense of nematic ordering with growing PPE chain length. With the Martini 3 PPE model at hand, we are now able to cover large spatio-temporal scales and thereby to uncover key aspects for the structural organization of PPE bulk systems. The model is also predicted to be of high applicability to investigate out-of-equilibrium behavior of PPEs under mechanical force.

SEEK ID: https://publications.h-its.org/publications/1478

PubMed ID: 35412534

DOI: 10.1039/d1cp04237h

Research Groups: Molecular Biomechanics

Publication type: Journal

Journal: Physical chemistry chemical physics : PCCP

Publisher: Royal Society of Chemistry (RSC)

Citation: Physical Chemistry Chemical Physics,24(17):9998-10010

Date Published: 4th May 2022

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Registered Mode: manually

Authors: Matthias Brosz, Nicholas Michelarakis, Uwe H F Bunz, Camilo Aponte-Santamaría, Frauke Gräter

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Citation
Brosz, M., Michelarakis, N., Bunz, U. H. F., Aponte-Santamaría, C., & Gräter, F. (2022). Martini 3 coarse-grained force field for poly(para-phenylene ethynylene)s. In Physical Chemistry Chemical Physics (Vol. 24, Issue 17, pp. 9998–10010). Royal Society of Chemistry (RSC). https://doi.org/10.1039/d1cp04237h
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Created: 6th May 2022 at 03:59

Last updated: 5th Mar 2024 at 21:24

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