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Multiscale modeling of polyisoprene on graphite.

Yogendra Narayan Pandey¹, Alexander Brayton¹, Craig Burkhart²

¹Department of Chemical and Biomolecular Engineering, University of Houston, Houston, Texas 77204, USA.

The Journal of Chemical Physics

|February 12, 2014

Summary

This study details polyisoprene behavior near graphite surfaces using multiscale simulations. Findings reveal specific chain arrangements and enhanced dynamic heterogeneity, offering atomistic insights into polymer-surface interactions.

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Area of Science:

Polymer Science
Materials Science
Surface Chemistry

Background:

Understanding polymer behavior at surfaces is crucial for material design.
Polyisoprene's interaction with graphene-based surfaces requires detailed molecular-level investigation.

Purpose of the Study:

To investigate the local dynamics and conformational properties of polyisoprene near a graphite surface.
To develop and validate a multiscale simulation methodology for polymer-surface systems.

Main Methods:

Atomistic molecular dynamics simulations of polyisoprene oligomers.
Coarse-grained Monte Carlo simulations with a novel reverse backmapping strategy.
Extensive atomistic simulations of large polymer systems.

Main Results:

Polyisoprene chains adopt a parallel configuration near graphite, with varying contact lengths.
Coarse-grained models accurately predict these distributions across molecular weights.
Increased dynamic heterogeneity observed due to surface interactions and intramolecular cooperativity.

Conclusions:

The multiscale approach provides a comprehensive, atomistic understanding of polyisoprene on graphite.
The study characterizes polymer chain arrangement and dynamics at the nanoscale.
Findings contribute to the detailed characterization of polymer-surface interfaces.